ML/Predict_orthologs.ipynb

{
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   "cell_type": "markdown",
   "id": "c14c06dc-d503-4613-a44e-6b973d1e5e64",
   "metadata": {},
   "source": [
    "# Title: Predict_orthologs\n",
    "### Author: Mathieu Giguere\n",
    "\n",
    "Brief: Uses machine learning to predict the resistance of FKS1-HS1 Orthologs amino acid sequences to an antifungal drug by training a model on single mutants amino acid sequences. The model uses Expasy Protscale's amino acid properties as features.\n",
    "\n",
    "Preconditions: Needs Romain Durand's 'nt_refined_classification.csv' from his 'DMS-main' repository and 'aminoAcidProperties.txt'.\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "de30d614-891e-4e12-910a-0d237c4fce4b",
   "metadata": {},
   "outputs": [],
   "source": [
    "# importing modules and packages\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "np.bool = np.bool_\n",
    "np.int = np.int_\n",
    "import seaborn as sns\n",
    "import matplotlib.pyplot as plt\n",
    "%matplotlib inline\n",
    "plt.rcParams['svg.fonttype'] = 'none'\n",
    "from sklearn.metrics import balanced_accuracy_score, confusion_matrix, roc_auc_score, matthews_corrcoef, roc_curve\n",
    "from sklearn.ensemble import RandomForestClassifier\n",
    "from sklearn.model_selection import GridSearchCV, ShuffleSplit\n",
    "import glob\n",
    "import os"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9f648920-daf5-4387-b4d4-d41b3e34bfd5",
   "metadata": {},
   "source": [
    "## Define parameters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "57329ed0-ebea-478d-b87a-68909abd43a3",
   "metadata": {},
   "outputs": [],
   "source": [
    "drug = 'micafungin' # choices are : 'caspofungin', 'anidulafungin', 'micafungin'\n",
    "strain = 'BY4741' # currently only supports 'BY4741'\n",
    "locus = 'FKS1-HS1' # currently only supports 'FKS1-HS1'\n",
    "assay = 'mardy' # choices are : 'orthologs' (WT orthologs), 'mardy' (mutants reported in the literature)\n",
    "\n",
    "# Dictionary to convert 3-level resistance classification to 2-level\n",
    "parse_res_class = {'deleterious':'sensitive',\n",
    "                   'slightly deleterious':'sensitive',\n",
    "                   'WT-like':'sensitive',\n",
    "                   'intermediary':'resistant',\n",
    "                   'resistant':'resistant'\n",
    "                  }"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1df6ca2b-0223-4be7-9f23-f8368e892647",
   "metadata": {},
   "source": [
    "## Specify paths"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "f0f5ea2e-165f-4435-b10f-415c9aed75b1",
   "metadata": {},
   "outputs": [],
   "source": [
    "classified_nt_path = f'../aggregated_data/classified_variants/{strain}_{locus}_single/nt_refined_classification.csv'\n",
    "classified_aa_path = f'../aggregated_data/classified_variants/{strain}_{locus}_single/aa_refined_classification.csv'\n",
    "aminoacid_prop_path = '../data/general_use/aminoAcidProperties.txt'\n",
    "mut_path = '../mardy2/Fks_mutated_hotspot_seq_210624.csv'\n",
    "taxdata_path = '../orthologs/fks1_dataframe.csv'\n",
    "df_outpath = f'{strain}_{locus}/'"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ad735a80-473c-4ee1-8ee3-78ef7d088537",
   "metadata": {},
   "source": [
    "## Make a usable dataframe from the data."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "31a36870-f4be-4997-8e5c-0be640785cae",
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   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>compound</th>\n",
       "      <th>seq_type</th>\n",
       "      <th>Nham_aa</th>\n",
       "      <th>aa_seq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>628</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLILSLRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>629</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLTLSLRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>630</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>2.0</td>\n",
       "      <td>FLALSFRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>631</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>2.0</td>\n",
       "      <td>FLALSIRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>632</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>2.0</td>\n",
       "      <td>FLSLSFRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>937</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>TLVLSLRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>938</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>TLVLSLRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>939</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>VLVLSLRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>940</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>WLVLSLRDP</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>941</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>YLVLSLRDP</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>314 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       compound seq_type  Nham_aa     aa_seq\n",
       "628  micafungin    ortho      1.0  FLILSLRDP\n",
       "629  micafungin    ortho      1.0  FLTLSLRDP\n",
       "630  micafungin    ortho      2.0  FLALSFRDP\n",
       "631  micafungin    ortho      2.0  FLALSIRDP\n",
       "632  micafungin    ortho      2.0  FLSLSFRDP\n",
       "..          ...      ...      ...        ...\n",
       "937  micafungin   single      1.0  TLVLSLRDP\n",
       "938  micafungin   single      1.0  TLVLSLRDP\n",
       "939  micafungin   single      1.0  VLVLSLRDP\n",
       "940  micafungin   single      1.0  WLVLSLRDP\n",
       "941  micafungin   single      1.0  YLVLSLRDP\n",
       "\n",
       "[314 rows x 4 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.read_csv(classified_nt_path, index_col=0)\n",
    "drug_var = df[df.compound == drug][['compound', 'seq_type', 'Nham_aa', 'aa_seq']]\n",
    "drug_var"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5ab64fde-e6da-4521-a2e6-0c904e558478",
   "metadata": {
    "tags": []
   },
   "source": [
    "## Add missing mutants et classification label"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "f705bf65-ff1b-4d55-b3a0-c15475aa7bcd",
   "metadata": {},
   "outputs": [
    {
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       "      <th>446</th>\n",
       "      <td>micafungin</td>\n",
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       "      <td>FLALSFRDP</td>\n",
       "      <td>sensitive</td>\n",
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       "    <tr>\n",
       "      <th>447</th>\n",
       "      <td>micafungin</td>\n",
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       "      <td>sensitive</td>\n",
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       "      <td>resistant</td>\n",
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       "    <tr>\n",
       "      <th>898</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVGSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>902</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVKSLRDP</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>906</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDN</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>910</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDQ</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>914</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLWLSLRDP</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>229 rows × 5 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       compound seq_type  Nham_aa     aa_seq resistance\n",
       "444  micafungin    ortho      1.0  FLILSLRDP  sensitive\n",
       "445  micafungin    ortho      1.0  FLTLSLRDP  sensitive\n",
       "446  micafungin    ortho      2.0  FLALSFRDP  sensitive\n",
       "447  micafungin    ortho      2.0  FLALSIRDP  sensitive\n",
       "448  micafungin    ortho      2.0  FLSLSFRDP  resistant\n",
       "..          ...      ...      ...        ...        ...\n",
       "898  micafungin   single      1.0  FLVGSLRDP  sensitive\n",
       "902  micafungin   single      1.0  FLVKSLRDP  resistant\n",
       "906  micafungin   single      1.0  FLVLSLRDN  resistant\n",
       "910  micafungin   single      1.0  FLVLSLRDQ  resistant\n",
       "914  micafungin   single      1.0  FLWLSLRDP  resistant\n",
       "\n",
       "[229 rows x 5 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "class_aa = pd.read_csv(classified_aa_path, index_col=0)\n",
    "drug_aa = class_aa[class_aa.compound == drug][['compound','seq_type','Nham_aa','aa_seq','sensres']].rename(columns={'sensres':'resistance'})\n",
    "drug_aa"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "cd1c347a-6e7f-4ab1-ac7b-7210063d120b",
   "metadata": {},
   "outputs": [
    {
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       "      <th>compound</th>\n",
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       "      <th>0</th>\n",
       "      <td>micafungin</td>\n",
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       "      <td>sensitive</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLTLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>2.0</td>\n",
       "      <td>FLALSFRDP</td>\n",
       "      <td>sensitive</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>2.0</td>\n",
       "      <td>FLALSIRDP</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>2.0</td>\n",
       "      <td>FLSLSFRDP</td>\n",
       "      <td>resistant</td>\n",
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       "    <tr>\n",
       "      <th>314</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>CLVLSLRDP</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>315</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FDVLSLRDP</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>316</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVGSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>317</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDN</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>318</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDQ</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>319 rows × 5 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       compound seq_type  Nham_aa     aa_seq resistance\n",
       "0    micafungin    ortho      1.0  FLILSLRDP  sensitive\n",
       "1    micafungin    ortho      1.0  FLTLSLRDP  sensitive\n",
       "2    micafungin    ortho      2.0  FLALSFRDP  sensitive\n",
       "3    micafungin    ortho      2.0  FLALSIRDP  sensitive\n",
       "4    micafungin    ortho      2.0  FLSLSFRDP  resistant\n",
       "..          ...      ...      ...        ...        ...\n",
       "314  micafungin   single      1.0  CLVLSLRDP  resistant\n",
       "315  micafungin   single      1.0  FDVLSLRDP  resistant\n",
       "316  micafungin   single      1.0  FLVGSLRDP  sensitive\n",
       "317  micafungin   single      1.0  FLVLSLRDN  resistant\n",
       "318  micafungin   single      1.0  FLVLSLRDQ  resistant\n",
       "\n",
       "[319 rows x 5 columns]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "annotdf = pd.merge(left = drug_var, right = drug_aa, how='outer')\n",
    "annotdf"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9e0669ce-84ea-4d8c-b056-5d1ee87b26d1",
   "metadata": {},
   "source": [
    "## Import amino acid properties"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "c8b22594-58c4-49bb-bb40-27fc4b801e65",
   "metadata": {},
   "outputs": [
    {
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       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>aa</th>\n",
       "      <th>alpha_helix_chou</th>\n",
       "      <th>alpha_helix_deleage</th>\n",
       "      <th>alpha_helix_levitt</th>\n",
       "      <th>aminoacid_composition_swissprot_bairoch</th>\n",
       "      <th>antiparallel_beta_strand_lifson</th>\n",
       "      <th>average_area_buried_folding_rose</th>\n",
       "      <th>average_flexibility_bhaskaran</th>\n",
       "      <th>average_surrounding_hydrophobicity_manavalan</th>\n",
       "      <th>beta_sheet_chou</th>\n",
       "      <th>...</th>\n",
       "      <th>recognition_factors</th>\n",
       "      <th>refractivity</th>\n",
       "      <th>relative_mutability_ala100_dayhoff</th>\n",
       "      <th>retention_coefficient_hfba_browne</th>\n",
       "      <th>retention_coefficient_ph2.1_meek</th>\n",
       "      <th>retention_coefficient_ph7.4_meek</th>\n",
       "      <th>retention_coefficient_tfa_browne</th>\n",
       "      <th>total_beta_strand_lifson</th>\n",
       "      <th>transmembrane_tendency_zhao</th>\n",
       "      <th>levy_propensity</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>A</td>\n",
       "      <td>1.42</td>\n",
       "      <td>1.489</td>\n",
       "      <td>1.29</td>\n",
       "      <td>8.25</td>\n",
       "      <td>0.90</td>\n",
       "      <td>86.6</td>\n",
       "      <td>0.36</td>\n",
       "      <td>12.97</td>\n",
       "      <td>0.83</td>\n",
       "      <td>...</td>\n",
       "      <td>78</td>\n",
       "      <td>4.34</td>\n",
       "      <td>100</td>\n",
       "      <td>3.9</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>0.5</td>\n",
       "      <td>7.3</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.0062</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>C</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.966</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.37</td>\n",
       "      <td>1.24</td>\n",
       "      <td>132.3</td>\n",
       "      <td>0.35</td>\n",
       "      <td>14.63</td>\n",
       "      <td>1.19</td>\n",
       "      <td>...</td>\n",
       "      <td>89</td>\n",
       "      <td>35.77</td>\n",
       "      <td>20</td>\n",
       "      <td>-14.3</td>\n",
       "      <td>-2.2</td>\n",
       "      <td>-6.8</td>\n",
       "      <td>-9.2</td>\n",
       "      <td>1.16</td>\n",
       "      <td>-0.30</td>\n",
       "      <td>1.0372</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>D</td>\n",
       "      <td>1.01</td>\n",
       "      <td>0.924</td>\n",
       "      <td>1.04</td>\n",
       "      <td>5.45</td>\n",
       "      <td>0.47</td>\n",
       "      <td>97.8</td>\n",
       "      <td>0.51</td>\n",
       "      <td>10.85</td>\n",
       "      <td>0.54</td>\n",
       "      <td>...</td>\n",
       "      <td>81</td>\n",
       "      <td>12.00</td>\n",
       "      <td>106</td>\n",
       "      <td>-2.8</td>\n",
       "      <td>-2.8</td>\n",
       "      <td>-8.2</td>\n",
       "      <td>-2.9</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-3.27</td>\n",
       "      <td>-0.7485</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>E</td>\n",
       "      <td>1.51</td>\n",
       "      <td>1.504</td>\n",
       "      <td>1.44</td>\n",
       "      <td>6.75</td>\n",
       "      <td>0.62</td>\n",
       "      <td>113.9</td>\n",
       "      <td>0.50</td>\n",
       "      <td>11.89</td>\n",
       "      <td>0.37</td>\n",
       "      <td>...</td>\n",
       "      <td>78</td>\n",
       "      <td>17.26</td>\n",
       "      <td>102</td>\n",
       "      <td>-7.5</td>\n",
       "      <td>-7.5</td>\n",
       "      <td>-16.9</td>\n",
       "      <td>-7.1</td>\n",
       "      <td>0.61</td>\n",
       "      <td>-2.90</td>\n",
       "      <td>-0.7893</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>F</td>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>...</td>\n",
       "      <td>81</td>\n",
       "      <td>29.40</td>\n",
       "      <td>41</td>\n",
       "      <td>14.7</td>\n",
       "      <td>13.9</td>\n",
       "      <td>13.2</td>\n",
       "      <td>19.2</td>\n",
       "      <td>1.25</td>\n",
       "      <td>1.98</td>\n",
       "      <td>1.2727</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>G</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.510</td>\n",
       "      <td>0.56</td>\n",
       "      <td>7.07</td>\n",
       "      <td>0.56</td>\n",
       "      <td>62.9</td>\n",
       "      <td>0.54</td>\n",
       "      <td>12.43</td>\n",
       "      <td>0.75</td>\n",
       "      <td>...</td>\n",
       "      <td>84</td>\n",
       "      <td>0.00</td>\n",
       "      <td>49</td>\n",
       "      <td>-2.3</td>\n",
       "      <td>-0.5</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-1.2</td>\n",
       "      <td>0.61</td>\n",
       "      <td>-0.19</td>\n",
       "      <td>-0.1771</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>H</td>\n",
       "      <td>1.00</td>\n",
       "      <td>1.003</td>\n",
       "      <td>1.22</td>\n",
       "      <td>2.27</td>\n",
       "      <td>1.12</td>\n",
       "      <td>155.8</td>\n",
       "      <td>0.32</td>\n",
       "      <td>12.16</td>\n",
       "      <td>0.87</td>\n",
       "      <td>...</td>\n",
       "      <td>84</td>\n",
       "      <td>21.81</td>\n",
       "      <td>66</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-3.5</td>\n",
       "      <td>-2.1</td>\n",
       "      <td>0.93</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>0.1204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>I</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.003</td>\n",
       "      <td>0.97</td>\n",
       "      <td>5.96</td>\n",
       "      <td>1.54</td>\n",
       "      <td>158.0</td>\n",
       "      <td>0.46</td>\n",
       "      <td>15.67</td>\n",
       "      <td>1.60</td>\n",
       "      <td>...</td>\n",
       "      <td>88</td>\n",
       "      <td>19.06</td>\n",
       "      <td>96</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.8</td>\n",
       "      <td>13.9</td>\n",
       "      <td>6.6</td>\n",
       "      <td>1.81</td>\n",
       "      <td>1.97</td>\n",
       "      <td>1.1109</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>K</td>\n",
       "      <td>1.16</td>\n",
       "      <td>1.172</td>\n",
       "      <td>1.23</td>\n",
       "      <td>5.84</td>\n",
       "      <td>0.74</td>\n",
       "      <td>115.5</td>\n",
       "      <td>0.47</td>\n",
       "      <td>11.36</td>\n",
       "      <td>0.74</td>\n",
       "      <td>...</td>\n",
       "      <td>87</td>\n",
       "      <td>21.29</td>\n",
       "      <td>56</td>\n",
       "      <td>-2.5</td>\n",
       "      <td>-3.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>-3.7</td>\n",
       "      <td>0.70</td>\n",
       "      <td>-3.46</td>\n",
       "      <td>-1.1806</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>L</td>\n",
       "      <td>1.21</td>\n",
       "      <td>1.236</td>\n",
       "      <td>1.30</td>\n",
       "      <td>9.66</td>\n",
       "      <td>1.26</td>\n",
       "      <td>164.1</td>\n",
       "      <td>0.37</td>\n",
       "      <td>14.90</td>\n",
       "      <td>1.30</td>\n",
       "      <td>...</td>\n",
       "      <td>85</td>\n",
       "      <td>18.78</td>\n",
       "      <td>40</td>\n",
       "      <td>15.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>8.8</td>\n",
       "      <td>20.0</td>\n",
       "      <td>1.30</td>\n",
       "      <td>1.82</td>\n",
       "      <td>0.9138</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>M</td>\n",
       "      <td>1.45</td>\n",
       "      <td>1.363</td>\n",
       "      <td>1.47</td>\n",
       "      <td>2.42</td>\n",
       "      <td>1.09</td>\n",
       "      <td>172.9</td>\n",
       "      <td>0.30</td>\n",
       "      <td>14.39</td>\n",
       "      <td>1.05</td>\n",
       "      <td>...</td>\n",
       "      <td>80</td>\n",
       "      <td>21.64</td>\n",
       "      <td>94</td>\n",
       "      <td>4.1</td>\n",
       "      <td>7.1</td>\n",
       "      <td>4.8</td>\n",
       "      <td>5.6</td>\n",
       "      <td>1.19</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.0124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>N</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.772</td>\n",
       "      <td>0.90</td>\n",
       "      <td>4.06</td>\n",
       "      <td>0.62</td>\n",
       "      <td>103.3</td>\n",
       "      <td>0.46</td>\n",
       "      <td>11.42</td>\n",
       "      <td>0.89</td>\n",
       "      <td>...</td>\n",
       "      <td>94</td>\n",
       "      <td>13.28</td>\n",
       "      <td>134</td>\n",
       "      <td>-2.8</td>\n",
       "      <td>-1.6</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-5.7</td>\n",
       "      <td>0.60</td>\n",
       "      <td>-1.62</td>\n",
       "      <td>-0.2693</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>P</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.492</td>\n",
       "      <td>0.52</td>\n",
       "      <td>4.70</td>\n",
       "      <td>0.42</td>\n",
       "      <td>92.9</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.37</td>\n",
       "      <td>0.55</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Q</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.164</td>\n",
       "      <td>1.27</td>\n",
       "      <td>3.93</td>\n",
       "      <td>1.18</td>\n",
       "      <td>119.2</td>\n",
       "      <td>0.49</td>\n",
       "      <td>11.76</td>\n",
       "      <td>1.10</td>\n",
       "      <td>...</td>\n",
       "      <td>87</td>\n",
       "      <td>17.56</td>\n",
       "      <td>93</td>\n",
       "      <td>1.8</td>\n",
       "      <td>-2.5</td>\n",
       "      <td>-4.8</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>0.95</td>\n",
       "      <td>-1.84</td>\n",
       "      <td>-0.4114</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>R</td>\n",
       "      <td>0.98</td>\n",
       "      <td>1.224</td>\n",
       "      <td>0.96</td>\n",
       "      <td>5.53</td>\n",
       "      <td>1.02</td>\n",
       "      <td>162.2</td>\n",
       "      <td>0.53</td>\n",
       "      <td>11.72</td>\n",
       "      <td>0.93</td>\n",
       "      <td>...</td>\n",
       "      <td>95</td>\n",
       "      <td>26.66</td>\n",
       "      <td>65</td>\n",
       "      <td>3.2</td>\n",
       "      <td>-4.5</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-3.6</td>\n",
       "      <td>0.93</td>\n",
       "      <td>-2.57</td>\n",
       "      <td>-0.0876</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>S</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.739</td>\n",
       "      <td>0.82</td>\n",
       "      <td>6.56</td>\n",
       "      <td>0.87</td>\n",
       "      <td>85.6</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.23</td>\n",
       "      <td>0.75</td>\n",
       "      <td>...</td>\n",
       "      <td>107</td>\n",
       "      <td>6.35</td>\n",
       "      <td>120</td>\n",
       "      <td>-3.5</td>\n",
       "      <td>-3.7</td>\n",
       "      <td>1.2</td>\n",
       "      <td>-4.1</td>\n",
       "      <td>0.82</td>\n",
       "      <td>-0.53</td>\n",
       "      <td>0.1376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>T</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.785</td>\n",
       "      <td>0.82</td>\n",
       "      <td>5.34</td>\n",
       "      <td>1.30</td>\n",
       "      <td>106.5</td>\n",
       "      <td>0.44</td>\n",
       "      <td>11.69</td>\n",
       "      <td>1.19</td>\n",
       "      <td>...</td>\n",
       "      <td>93</td>\n",
       "      <td>11.01</td>\n",
       "      <td>97</td>\n",
       "      <td>1.1</td>\n",
       "      <td>1.5</td>\n",
       "      <td>2.7</td>\n",
       "      <td>0.8</td>\n",
       "      <td>1.12</td>\n",
       "      <td>-0.32</td>\n",
       "      <td>0.1031</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>V</td>\n",
       "      <td>1.06</td>\n",
       "      <td>0.990</td>\n",
       "      <td>0.91</td>\n",
       "      <td>6.87</td>\n",
       "      <td>1.53</td>\n",
       "      <td>141.0</td>\n",
       "      <td>0.39</td>\n",
       "      <td>15.71</td>\n",
       "      <td>1.70</td>\n",
       "      <td>...</td>\n",
       "      <td>89</td>\n",
       "      <td>13.92</td>\n",
       "      <td>74</td>\n",
       "      <td>2.1</td>\n",
       "      <td>3.3</td>\n",
       "      <td>2.7</td>\n",
       "      <td>3.5</td>\n",
       "      <td>1.81</td>\n",
       "      <td>1.46</td>\n",
       "      <td>0.7599</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>W</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.090</td>\n",
       "      <td>0.99</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.75</td>\n",
       "      <td>224.6</td>\n",
       "      <td>0.31</td>\n",
       "      <td>13.93</td>\n",
       "      <td>1.37</td>\n",
       "      <td>...</td>\n",
       "      <td>104</td>\n",
       "      <td>42.53</td>\n",
       "      <td>18</td>\n",
       "      <td>17.8</td>\n",
       "      <td>18.1</td>\n",
       "      <td>14.9</td>\n",
       "      <td>16.3</td>\n",
       "      <td>1.54</td>\n",
       "      <td>1.53</td>\n",
       "      <td>0.7925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Y</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.787</td>\n",
       "      <td>0.72</td>\n",
       "      <td>2.92</td>\n",
       "      <td>1.68</td>\n",
       "      <td>177.7</td>\n",
       "      <td>0.42</td>\n",
       "      <td>13.42</td>\n",
       "      <td>1.47</td>\n",
       "      <td>...</td>\n",
       "      <td>84</td>\n",
       "      <td>31.53</td>\n",
       "      <td>41</td>\n",
       "      <td>3.8</td>\n",
       "      <td>8.2</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.9</td>\n",
       "      <td>1.53</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.8806</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>20 rows × 59 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   aa  alpha_helix_chou  alpha_helix_deleage  alpha_helix_levitt  \\\n",
       "0   A              1.42                1.489                1.29   \n",
       "1   C              0.70                0.966                1.11   \n",
       "2   D              1.01                0.924                1.04   \n",
       "3   E              1.51                1.504                1.44   \n",
       "4   F              1.13                1.195                1.07   \n",
       "5   G              0.57                0.510                0.56   \n",
       "6   H              1.00                1.003                1.22   \n",
       "7   I              1.08                1.003                0.97   \n",
       "8   K              1.16                1.172                1.23   \n",
       "9   L              1.21                1.236                1.30   \n",
       "10  M              1.45                1.363                1.47   \n",
       "11  N              0.67                0.772                0.90   \n",
       "12  P              0.57                0.492                0.52   \n",
       "13  Q              1.11                1.164                1.27   \n",
       "14  R              0.98                1.224                0.96   \n",
       "15  S              0.77                0.739                0.82   \n",
       "16  T              0.83                0.785                0.82   \n",
       "17  V              1.06                0.990                0.91   \n",
       "18  W              1.08                1.090                0.99   \n",
       "19  Y              0.69                0.787                0.72   \n",
       "\n",
       "    aminoacid_composition_swissprot_bairoch  antiparallel_beta_strand_lifson  \\\n",
       "0                                      8.25                             0.90   \n",
       "1                                      1.37                             1.24   \n",
       "2                                      5.45                             0.47   \n",
       "3                                      6.75                             0.62   \n",
       "4                                      3.86                             1.23   \n",
       "5                                      7.07                             0.56   \n",
       "6                                      2.27                             1.12   \n",
       "7                                      5.96                             1.54   \n",
       "8                                      5.84                             0.74   \n",
       "9                                      9.66                             1.26   \n",
       "10                                     2.42                             1.09   \n",
       "11                                     4.06                             0.62   \n",
       "12                                     4.70                             0.42   \n",
       "13                                     3.93                             1.18   \n",
       "14                                     5.53                             1.02   \n",
       "15                                     6.56                             0.87   \n",
       "16                                     5.34                             1.30   \n",
       "17                                     6.87                             1.53   \n",
       "18                                     1.08                             1.75   \n",
       "19                                     2.92                             1.68   \n",
       "\n",
       "    average_area_buried_folding_rose  average_flexibility_bhaskaran  \\\n",
       "0                               86.6                           0.36   \n",
       "1                              132.3                           0.35   \n",
       "2                               97.8                           0.51   \n",
       "3                              113.9                           0.50   \n",
       "4                              194.1                           0.31   \n",
       "5                               62.9                           0.54   \n",
       "6                              155.8                           0.32   \n",
       "7                              158.0                           0.46   \n",
       "8                              115.5                           0.47   \n",
       "9                              164.1                           0.37   \n",
       "10                             172.9                           0.30   \n",
       "11                             103.3                           0.46   \n",
       "12                              92.9                           0.51   \n",
       "13                             119.2                           0.49   \n",
       "14                             162.2                           0.53   \n",
       "15                              85.6                           0.51   \n",
       "16                             106.5                           0.44   \n",
       "17                             141.0                           0.39   \n",
       "18                             224.6                           0.31   \n",
       "19                             177.7                           0.42   \n",
       "\n",
       "    average_surrounding_hydrophobicity_manavalan  beta_sheet_chou  ...  \\\n",
       "0                                          12.97             0.83  ...   \n",
       "1                                          14.63             1.19  ...   \n",
       "2                                          10.85             0.54  ...   \n",
       "3                                          11.89             0.37  ...   \n",
       "4                                          14.00             1.38  ...   \n",
       "5                                          12.43             0.75  ...   \n",
       "6                                          12.16             0.87  ...   \n",
       "7                                          15.67             1.60  ...   \n",
       "8                                          11.36             0.74  ...   \n",
       "9                                          14.90             1.30  ...   \n",
       "10                                         14.39             1.05  ...   \n",
       "11                                         11.42             0.89  ...   \n",
       "12                                         11.37             0.55  ...   \n",
       "13                                         11.76             1.10  ...   \n",
       "14                                         11.72             0.93  ...   \n",
       "15                                         11.23             0.75  ...   \n",
       "16                                         11.69             1.19  ...   \n",
       "17                                         15.71             1.70  ...   \n",
       "18                                         13.93             1.37  ...   \n",
       "19                                         13.42             1.47  ...   \n",
       "\n",
       "    recognition_factors  refractivity  relative_mutability_ala100_dayhoff  \\\n",
       "0                    78          4.34                                 100   \n",
       "1                    89         35.77                                  20   \n",
       "2                    81         12.00                                 106   \n",
       "3                    78         17.26                                 102   \n",
       "4                    81         29.40                                  41   \n",
       "5                    84          0.00                                  49   \n",
       "6                    84         21.81                                  66   \n",
       "7                    88         19.06                                  96   \n",
       "8                    87         21.29                                  56   \n",
       "9                    85         18.78                                  40   \n",
       "10                   80         21.64                                  94   \n",
       "11                   94         13.28                                 134   \n",
       "12                   91         10.93                                  56   \n",
       "13                   87         17.56                                  93   \n",
       "14                   95         26.66                                  65   \n",
       "15                  107          6.35                                 120   \n",
       "16                   93         11.01                                  97   \n",
       "17                   89         13.92                                  74   \n",
       "18                  104         42.53                                  18   \n",
       "19                   84         31.53                                  41   \n",
       "\n",
       "    retention_coefficient_hfba_browne  retention_coefficient_ph2.1_meek  \\\n",
       "0                                 3.9                              -0.1   \n",
       "1                               -14.3                              -2.2   \n",
       "2                                -2.8                              -2.8   \n",
       "3                                -7.5                              -7.5   \n",
       "4                                14.7                              13.9   \n",
       "5                                -2.3                              -0.5   \n",
       "6                                 2.0                               0.8   \n",
       "7                                11.0                              11.8   \n",
       "8                                -2.5                              -3.2   \n",
       "9                                15.0                              10.0   \n",
       "10                                4.1                               7.1   \n",
       "11                               -2.8                              -1.6   \n",
       "12                                5.6                               8.0   \n",
       "13                                1.8                              -2.5   \n",
       "14                                3.2                              -4.5   \n",
       "15                               -3.5                              -3.7   \n",
       "16                                1.1                               1.5   \n",
       "17                                2.1                               3.3   \n",
       "18                               17.8                              18.1   \n",
       "19                                3.8                               8.2   \n",
       "\n",
       "    retention_coefficient_ph7.4_meek  retention_coefficient_tfa_browne  \\\n",
       "0                                0.5                               7.3   \n",
       "1                               -6.8                              -9.2   \n",
       "2                               -8.2                              -2.9   \n",
       "3                              -16.9                              -7.1   \n",
       "4                               13.2                              19.2   \n",
       "5                                0.0                              -1.2   \n",
       "6                               -3.5                              -2.1   \n",
       "7                               13.9                               6.6   \n",
       "8                                0.1                              -3.7   \n",
       "9                                8.8                              20.0   \n",
       "10                               4.8                               5.6   \n",
       "11                               0.8                              -5.7   \n",
       "12                               6.1                               5.1   \n",
       "13                              -4.8                              -0.3   \n",
       "14                               0.8                              -3.6   \n",
       "15                               1.2                              -4.1   \n",
       "16                               2.7                               0.8   \n",
       "17                               2.7                               3.5   \n",
       "18                              14.9                              16.3   \n",
       "19                               6.1                               5.9   \n",
       "\n",
       "    total_beta_strand_lifson  transmembrane_tendency_zhao  levy_propensity  \n",
       "0                       0.92                         0.38           0.0062  \n",
       "1                       1.16                        -0.30           1.0372  \n",
       "2                       0.48                        -3.27          -0.7485  \n",
       "3                       0.61                        -2.90          -0.7893  \n",
       "4                       1.25                         1.98           1.2727  \n",
       "5                       0.61                        -0.19          -0.1771  \n",
       "6                       0.93                        -1.44           0.1204  \n",
       "7                       1.81                         1.97           1.1109  \n",
       "8                       0.70                        -3.46          -1.1806  \n",
       "9                       1.30                         1.82           0.9138  \n",
       "10                      1.19                         1.40           1.0124  \n",
       "11                      0.60                        -1.62          -0.2693  \n",
       "12                      0.40                        -1.44          -0.1799  \n",
       "13                      0.95                        -1.84          -0.4114  \n",
       "14                      0.93                        -2.57          -0.0876  \n",
       "15                      0.82                        -0.53           0.1376  \n",
       "16                      1.12                        -0.32           0.1031  \n",
       "17                      1.81                         1.46           0.7599  \n",
       "18                      1.54                         1.53           0.7925  \n",
       "19                      1.53                         0.49           0.8806  \n",
       "\n",
       "[20 rows x 59 columns]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Amino acid properties\n",
    "AAproperties = pd.read_table(aminoacid_prop_path)\n",
    "AAproperties.rename(columns={'Aminoacid.1.letter': 'aa'}, inplace=True)\n",
    "AAproperties"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9818fa7a-1f9c-441c-86e8-0ddca58c7552",
   "metadata": {},
   "source": [
    "## Create training dataframe on single mutants"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "d92a353d-538d-47b6-9967-3122714e13cd",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3263073826.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n"
     ]
    },
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>compound</th>\n",
       "      <th>seq_type</th>\n",
       "      <th>Nham_aa</th>\n",
       "      <th>aa_seq</th>\n",
       "      <th>resistance</th>\n",
       "      <th>aa639</th>\n",
       "      <th>aa640</th>\n",
       "      <th>aa641</th>\n",
       "      <th>aa642</th>\n",
       "      <th>aa643</th>\n",
       "      <th>aa644</th>\n",
       "      <th>aa645</th>\n",
       "      <th>aa646</th>\n",
       "      <th>aa647</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLILSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
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       "      <th>1</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLTLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
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       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>0.0</td>\n",
       "      <td>FLVLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>0.0</td>\n",
       "      <td>FLVLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>0.0</td>\n",
       "      <td>FLVLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <td>...</td>\n",
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       "    <tr>\n",
       "      <th>314</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>CLVLSLRDP</td>\n",
       "      <td>resistant</td>\n",
       "      <td>C</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>315</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FDVLSLRDP</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>D</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>316</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVGSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>G</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>317</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDN</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>N</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>318</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDQ</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>Q</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>273 rows × 14 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       compound seq_type  Nham_aa     aa_seq resistance aa639 aa640 aa641  \\\n",
       "0    micafungin    ortho      1.0  FLILSLRDP  sensitive     F     L     I   \n",
       "1    micafungin    ortho      1.0  FLTLSLRDP  sensitive     F     L     T   \n",
       "48   micafungin   single      0.0  FLVLSLRDP  sensitive     F     L     V   \n",
       "49   micafungin   single      0.0  FLVLSLRDP  sensitive     F     L     V   \n",
       "50   micafungin   single      0.0  FLVLSLRDP  sensitive     F     L     V   \n",
       "..          ...      ...      ...        ...        ...   ...   ...   ...   \n",
       "314  micafungin   single      1.0  CLVLSLRDP  resistant     C     L     V   \n",
       "315  micafungin   single      1.0  FDVLSLRDP  resistant     F     D     V   \n",
       "316  micafungin   single      1.0  FLVGSLRDP  sensitive     F     L     V   \n",
       "317  micafungin   single      1.0  FLVLSLRDN  resistant     F     L     V   \n",
       "318  micafungin   single      1.0  FLVLSLRDQ  resistant     F     L     V   \n",
       "\n",
       "    aa642 aa643 aa644 aa645 aa646 aa647  \n",
       "0       L     S     L     R     D     P  \n",
       "1       L     S     L     R     D     P  \n",
       "48      L     S     L     R     D     P  \n",
       "49      L     S     L     R     D     P  \n",
       "50      L     S     L     R     D     P  \n",
       "..    ...   ...   ...   ...   ...   ...  \n",
       "314     L     S     L     R     D     P  \n",
       "315     L     S     L     R     D     P  \n",
       "316     G     S     L     R     D     P  \n",
       "317     L     S     L     R     D     N  \n",
       "318     L     S     L     R     D     Q  \n",
       "\n",
       "[273 rows x 14 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# I tried removing the two FKS1-HS1 orthologs from the training set but they contain mutations at position 641, for which the nature of the residue is important, so ultimately we need them in the training set\n",
    "#ortho_list = [x for x in drug_master.loc[drug_master.seq_type == 'ortho', 'aa_seq'].unique() if x != drug_master.loc[drug_master.Nham_aa == 0, 'aa_seq'].values[0]]\n",
    "#Single_master = drug_master.loc[(drug_master['seq_type'] == 'single')\n",
    "#                                & (~drug_master.aa_seq.isin(ortho_list))\n",
    "#                               ]\n",
    "Single_master = annotdf.loc[annotdf.Nham_aa <=1]\n",
    "\n",
    "# Explode aa_seq into many columns\n",
    "Single_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Single_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
    "\n",
    "Single_master"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "6e57e59c-012d-4c03-9285-f4b2b5c57fb3",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>compound</th>\n",
       "      <th>seq_type</th>\n",
       "      <th>Nham_aa</th>\n",
       "      <th>aa_seq</th>\n",
       "      <th>resistance</th>\n",
       "      <th>aa639</th>\n",
       "      <th>aa640</th>\n",
       "      <th>aa641</th>\n",
       "      <th>aa642</th>\n",
       "      <th>aa643</th>\n",
       "      <th>...</th>\n",
       "      <th>refractivity_aa647</th>\n",
       "      <th>relative_mutability_ala100_dayhoff_aa647</th>\n",
       "      <th>retention_coefficient_hfba_browne_aa647</th>\n",
       "      <th>retention_coefficient_ph2.1_meek_aa647</th>\n",
       "      <th>retention_coefficient_ph7.4_meek_aa647</th>\n",
       "      <th>retention_coefficient_tfa_browne_aa647</th>\n",
       "      <th>total_beta_strand_lifson_aa647</th>\n",
       "      <th>transmembrane_tendency_zhao_aa647</th>\n",
       "      <th>levy_propensity_aa647</th>\n",
       "      <th>l647</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLILSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLILSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>ortho</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLTLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLTLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLTLSLRDP</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>259</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDV</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>13.92</td>\n",
       "      <td>74</td>\n",
       "      <td>2.1</td>\n",
       "      <td>3.3</td>\n",
       "      <td>2.7</td>\n",
       "      <td>3.5</td>\n",
       "      <td>1.81</td>\n",
       "      <td>1.46</td>\n",
       "      <td>0.7599</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDW</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>42.53</td>\n",
       "      <td>18</td>\n",
       "      <td>17.8</td>\n",
       "      <td>18.1</td>\n",
       "      <td>14.9</td>\n",
       "      <td>16.3</td>\n",
       "      <td>1.54</td>\n",
       "      <td>1.53</td>\n",
       "      <td>0.7925</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>261</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDY</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>31.53</td>\n",
       "      <td>41</td>\n",
       "      <td>3.8</td>\n",
       "      <td>8.2</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.9</td>\n",
       "      <td>1.53</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.8806</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>262</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDN</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>13.28</td>\n",
       "      <td>134</td>\n",
       "      <td>-2.8</td>\n",
       "      <td>-1.6</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-5.7</td>\n",
       "      <td>0.60</td>\n",
       "      <td>-1.62</td>\n",
       "      <td>-0.2693</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>263</th>\n",
       "      <td>micafungin</td>\n",
       "      <td>single</td>\n",
       "      <td>1.0</td>\n",
       "      <td>FLVLSLRDQ</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>...</td>\n",
       "      <td>17.56</td>\n",
       "      <td>93</td>\n",
       "      <td>1.8</td>\n",
       "      <td>-2.5</td>\n",
       "      <td>-4.8</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>0.95</td>\n",
       "      <td>-1.84</td>\n",
       "      <td>-0.4114</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>264 rows × 545 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       compound seq_type  Nham_aa     aa_seq resistance aa639 aa640 aa641  \\\n",
       "0    micafungin    ortho      1.0  FLILSLRDP  sensitive     F     L     I   \n",
       "1    micafungin   single      1.0  FLILSLRDP  sensitive     F     L     I   \n",
       "2    micafungin    ortho      1.0  FLTLSLRDP  sensitive     F     L     T   \n",
       "3    micafungin   single      1.0  FLTLSLRDP  sensitive     F     L     T   \n",
       "4    micafungin   single      1.0  FLTLSLRDP  sensitive     F     L     T   \n",
       "..          ...      ...      ...        ...        ...   ...   ...   ...   \n",
       "259  micafungin   single      1.0  FLVLSLRDV  resistant     F     L     V   \n",
       "260  micafungin   single      1.0  FLVLSLRDW  sensitive     F     L     V   \n",
       "261  micafungin   single      1.0  FLVLSLRDY  resistant     F     L     V   \n",
       "262  micafungin   single      1.0  FLVLSLRDN  resistant     F     L     V   \n",
       "263  micafungin   single      1.0  FLVLSLRDQ  resistant     F     L     V   \n",
       "\n",
       "    aa642 aa643  ... refractivity_aa647  \\\n",
       "0       L     S  ...              10.93   \n",
       "1       L     S  ...              10.93   \n",
       "2       L     S  ...              10.93   \n",
       "3       L     S  ...              10.93   \n",
       "4       L     S  ...              10.93   \n",
       "..    ...   ...  ...                ...   \n",
       "259     L     S  ...              13.92   \n",
       "260     L     S  ...              42.53   \n",
       "261     L     S  ...              31.53   \n",
       "262     L     S  ...              13.28   \n",
       "263     L     S  ...              17.56   \n",
       "\n",
       "    relative_mutability_ala100_dayhoff_aa647  \\\n",
       "0                                         56   \n",
       "1                                         56   \n",
       "2                                         56   \n",
       "3                                         56   \n",
       "4                                         56   \n",
       "..                                       ...   \n",
       "259                                       74   \n",
       "260                                       18   \n",
       "261                                       41   \n",
       "262                                      134   \n",
       "263                                       93   \n",
       "\n",
       "    retention_coefficient_hfba_browne_aa647  \\\n",
       "0                                       5.6   \n",
       "1                                       5.6   \n",
       "2                                       5.6   \n",
       "3                                       5.6   \n",
       "4                                       5.6   \n",
       "..                                      ...   \n",
       "259                                     2.1   \n",
       "260                                    17.8   \n",
       "261                                     3.8   \n",
       "262                                    -2.8   \n",
       "263                                     1.8   \n",
       "\n",
       "    retention_coefficient_ph2.1_meek_aa647  \\\n",
       "0                                      8.0   \n",
       "1                                      8.0   \n",
       "2                                      8.0   \n",
       "3                                      8.0   \n",
       "4                                      8.0   \n",
       "..                                     ...   \n",
       "259                                    3.3   \n",
       "260                                   18.1   \n",
       "261                                    8.2   \n",
       "262                                   -1.6   \n",
       "263                                   -2.5   \n",
       "\n",
       "     retention_coefficient_ph7.4_meek_aa647  \\\n",
       "0                                       6.1   \n",
       "1                                       6.1   \n",
       "2                                       6.1   \n",
       "3                                       6.1   \n",
       "4                                       6.1   \n",
       "..                                      ...   \n",
       "259                                     2.7   \n",
       "260                                    14.9   \n",
       "261                                     6.1   \n",
       "262                                     0.8   \n",
       "263                                    -4.8   \n",
       "\n",
       "     retention_coefficient_tfa_browne_aa647  total_beta_strand_lifson_aa647  \\\n",
       "0                                       5.1                            0.40   \n",
       "1                                       5.1                            0.40   \n",
       "2                                       5.1                            0.40   \n",
       "3                                       5.1                            0.40   \n",
       "4                                       5.1                            0.40   \n",
       "..                                      ...                             ...   \n",
       "259                                     3.5                            1.81   \n",
       "260                                    16.3                            1.54   \n",
       "261                                     5.9                            1.53   \n",
       "262                                    -5.7                            0.60   \n",
       "263                                    -0.3                            0.95   \n",
       "\n",
       "     transmembrane_tendency_zhao_aa647  levy_propensity_aa647  l647  \n",
       "0                                -1.44                -0.1799  both  \n",
       "1                                -1.44                -0.1799  both  \n",
       "2                                -1.44                -0.1799  both  \n",
       "3                                -1.44                -0.1799  both  \n",
       "4                                -1.44                -0.1799  both  \n",
       "..                                 ...                    ...   ...  \n",
       "259                               1.46                 0.7599  both  \n",
       "260                               1.53                 0.7925  both  \n",
       "261                               0.49                 0.8806  both  \n",
       "262                              -1.62                -0.2693  both  \n",
       "263                              -1.84                -0.4114  both  \n",
       "\n",
       "[264 rows x 545 columns]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Merge dataframe with AAproperties\n",
    "AA1 = AAproperties.add_suffix('_aa639')\n",
    "AA1.rename(columns={'aa_aa639': 'aa639'}, inplace=True)\n",
    "Single_merged = pd.merge(left=Single_master, right=AA1, how='inner', indicator='l639', suffixes=(None, '_aa1'), on='aa639')\n",
    "\n",
    "for i in range(640,648):\n",
    "    AA = AAproperties.add_suffix(f'_aa{i}')\n",
    "    AA.rename(columns={f'aa_aa{i}': f'aa{i}'}, inplace=True)\n",
    "    Single_merged = pd.merge(left=Single_merged, right=AA, how='inner', indicator=f'l{i}', suffixes=(None, f'_aa{i}'),\n",
    "                  on=f'aa{i}')\n",
    "\n",
    "Single_merged"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "e9994890-48df-44f1-869e-1330d80b8174",
   "metadata": {},
   "outputs": [],
   "source": [
    "Single_merged[['compound','seq_type','aa_seq','resistance']\n",
    "             ].to_csv(f'{df_outpath}/{drug}_ML_{assay}_training_set_hotspots.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "8e845b4a-dd10-4c7b-85b3-40b47c7fe832",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>alpha_helix_chou_aa639</th>\n",
       "      <th>alpha_helix_deleage_aa639</th>\n",
       "      <th>alpha_helix_levitt_aa639</th>\n",
       "      <th>aminoacid_composition_swissprot_bairoch_aa639</th>\n",
       "      <th>antiparallel_beta_strand_lifson_aa639</th>\n",
       "      <th>average_area_buried_folding_rose_aa639</th>\n",
       "      <th>average_flexibility_bhaskaran_aa639</th>\n",
       "      <th>average_surrounding_hydrophobicity_manavalan_aa639</th>\n",
       "      <th>beta_sheet_chou_aa639</th>\n",
       "      <th>beta_sheet_deleage_aa639</th>\n",
       "      <th>...</th>\n",
       "      <th>recognition_factors_aa647</th>\n",
       "      <th>refractivity_aa647</th>\n",
       "      <th>relative_mutability_ala100_dayhoff_aa647</th>\n",
       "      <th>retention_coefficient_hfba_browne_aa647</th>\n",
       "      <th>retention_coefficient_ph2.1_meek_aa647</th>\n",
       "      <th>retention_coefficient_ph7.4_meek_aa647</th>\n",
       "      <th>retention_coefficient_tfa_browne_aa647</th>\n",
       "      <th>total_beta_strand_lifson_aa647</th>\n",
       "      <th>transmembrane_tendency_zhao_aa647</th>\n",
       "      <th>levy_propensity_aa647</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>259</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>89</td>\n",
       "      <td>13.92</td>\n",
       "      <td>74</td>\n",
       "      <td>2.1</td>\n",
       "      <td>3.3</td>\n",
       "      <td>2.7</td>\n",
       "      <td>3.5</td>\n",
       "      <td>1.81</td>\n",
       "      <td>1.46</td>\n",
       "      <td>0.7599</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>104</td>\n",
       "      <td>42.53</td>\n",
       "      <td>18</td>\n",
       "      <td>17.8</td>\n",
       "      <td>18.1</td>\n",
       "      <td>14.9</td>\n",
       "      <td>16.3</td>\n",
       "      <td>1.54</td>\n",
       "      <td>1.53</td>\n",
       "      <td>0.7925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>261</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>84</td>\n",
       "      <td>31.53</td>\n",
       "      <td>41</td>\n",
       "      <td>3.8</td>\n",
       "      <td>8.2</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.9</td>\n",
       "      <td>1.53</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.8806</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>262</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>94</td>\n",
       "      <td>13.28</td>\n",
       "      <td>134</td>\n",
       "      <td>-2.8</td>\n",
       "      <td>-1.6</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-5.7</td>\n",
       "      <td>0.60</td>\n",
       "      <td>-1.62</td>\n",
       "      <td>-0.2693</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>263</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>87</td>\n",
       "      <td>17.56</td>\n",
       "      <td>93</td>\n",
       "      <td>1.8</td>\n",
       "      <td>-2.5</td>\n",
       "      <td>-4.8</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>0.95</td>\n",
       "      <td>-1.84</td>\n",
       "      <td>-0.4114</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>264 rows × 522 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     alpha_helix_chou_aa639  alpha_helix_deleage_aa639  \\\n",
       "0                      1.13                      1.195   \n",
       "1                      1.13                      1.195   \n",
       "2                      1.13                      1.195   \n",
       "3                      1.13                      1.195   \n",
       "4                      1.13                      1.195   \n",
       "..                      ...                        ...   \n",
       "259                    1.13                      1.195   \n",
       "260                    1.13                      1.195   \n",
       "261                    1.13                      1.195   \n",
       "262                    1.13                      1.195   \n",
       "263                    1.13                      1.195   \n",
       "\n",
       "     alpha_helix_levitt_aa639  aminoacid_composition_swissprot_bairoch_aa639  \\\n",
       "0                        1.07                                           3.86   \n",
       "1                        1.07                                           3.86   \n",
       "2                        1.07                                           3.86   \n",
       "3                        1.07                                           3.86   \n",
       "4                        1.07                                           3.86   \n",
       "..                        ...                                            ...   \n",
       "259                      1.07                                           3.86   \n",
       "260                      1.07                                           3.86   \n",
       "261                      1.07                                           3.86   \n",
       "262                      1.07                                           3.86   \n",
       "263                      1.07                                           3.86   \n",
       "\n",
       "     antiparallel_beta_strand_lifson_aa639  \\\n",
       "0                                     1.23   \n",
       "1                                     1.23   \n",
       "2                                     1.23   \n",
       "3                                     1.23   \n",
       "4                                     1.23   \n",
       "..                                     ...   \n",
       "259                                   1.23   \n",
       "260                                   1.23   \n",
       "261                                   1.23   \n",
       "262                                   1.23   \n",
       "263                                   1.23   \n",
       "\n",
       "     average_area_buried_folding_rose_aa639  \\\n",
       "0                                     194.1   \n",
       "1                                     194.1   \n",
       "2                                     194.1   \n",
       "3                                     194.1   \n",
       "4                                     194.1   \n",
       "..                                      ...   \n",
       "259                                   194.1   \n",
       "260                                   194.1   \n",
       "261                                   194.1   \n",
       "262                                   194.1   \n",
       "263                                   194.1   \n",
       "\n",
       "     average_flexibility_bhaskaran_aa639  \\\n",
       "0                                   0.31   \n",
       "1                                   0.31   \n",
       "2                                   0.31   \n",
       "3                                   0.31   \n",
       "4                                   0.31   \n",
       "..                                   ...   \n",
       "259                                 0.31   \n",
       "260                                 0.31   \n",
       "261                                 0.31   \n",
       "262                                 0.31   \n",
       "263                                 0.31   \n",
       "\n",
       "     average_surrounding_hydrophobicity_manavalan_aa639  \\\n",
       "0                                                 14.0    \n",
       "1                                                 14.0    \n",
       "2                                                 14.0    \n",
       "3                                                 14.0    \n",
       "4                                                 14.0    \n",
       "..                                                 ...    \n",
       "259                                               14.0    \n",
       "260                                               14.0    \n",
       "261                                               14.0    \n",
       "262                                               14.0    \n",
       "263                                               14.0    \n",
       "\n",
       "     beta_sheet_chou_aa639  beta_sheet_deleage_aa639  ...  \\\n",
       "0                     1.38                     1.393  ...   \n",
       "1                     1.38                     1.393  ...   \n",
       "2                     1.38                     1.393  ...   \n",
       "3                     1.38                     1.393  ...   \n",
       "4                     1.38                     1.393  ...   \n",
       "..                     ...                       ...  ...   \n",
       "259                   1.38                     1.393  ...   \n",
       "260                   1.38                     1.393  ...   \n",
       "261                   1.38                     1.393  ...   \n",
       "262                   1.38                     1.393  ...   \n",
       "263                   1.38                     1.393  ...   \n",
       "\n",
       "     recognition_factors_aa647  refractivity_aa647  \\\n",
       "0                           91               10.93   \n",
       "1                           91               10.93   \n",
       "2                           91               10.93   \n",
       "3                           91               10.93   \n",
       "4                           91               10.93   \n",
       "..                         ...                 ...   \n",
       "259                         89               13.92   \n",
       "260                        104               42.53   \n",
       "261                         84               31.53   \n",
       "262                         94               13.28   \n",
       "263                         87               17.56   \n",
       "\n",
       "     relative_mutability_ala100_dayhoff_aa647  \\\n",
       "0                                          56   \n",
       "1                                          56   \n",
       "2                                          56   \n",
       "3                                          56   \n",
       "4                                          56   \n",
       "..                                        ...   \n",
       "259                                        74   \n",
       "260                                        18   \n",
       "261                                        41   \n",
       "262                                       134   \n",
       "263                                        93   \n",
       "\n",
       "     retention_coefficient_hfba_browne_aa647  \\\n",
       "0                                        5.6   \n",
       "1                                        5.6   \n",
       "2                                        5.6   \n",
       "3                                        5.6   \n",
       "4                                        5.6   \n",
       "..                                       ...   \n",
       "259                                      2.1   \n",
       "260                                     17.8   \n",
       "261                                      3.8   \n",
       "262                                     -2.8   \n",
       "263                                      1.8   \n",
       "\n",
       "     retention_coefficient_ph2.1_meek_aa647  \\\n",
       "0                                       8.0   \n",
       "1                                       8.0   \n",
       "2                                       8.0   \n",
       "3                                       8.0   \n",
       "4                                       8.0   \n",
       "..                                      ...   \n",
       "259                                     3.3   \n",
       "260                                    18.1   \n",
       "261                                     8.2   \n",
       "262                                    -1.6   \n",
       "263                                    -2.5   \n",
       "\n",
       "     retention_coefficient_ph7.4_meek_aa647  \\\n",
       "0                                       6.1   \n",
       "1                                       6.1   \n",
       "2                                       6.1   \n",
       "3                                       6.1   \n",
       "4                                       6.1   \n",
       "..                                      ...   \n",
       "259                                     2.7   \n",
       "260                                    14.9   \n",
       "261                                     6.1   \n",
       "262                                     0.8   \n",
       "263                                    -4.8   \n",
       "\n",
       "     retention_coefficient_tfa_browne_aa647  total_beta_strand_lifson_aa647  \\\n",
       "0                                       5.1                            0.40   \n",
       "1                                       5.1                            0.40   \n",
       "2                                       5.1                            0.40   \n",
       "3                                       5.1                            0.40   \n",
       "4                                       5.1                            0.40   \n",
       "..                                      ...                             ...   \n",
       "259                                     3.5                            1.81   \n",
       "260                                    16.3                            1.54   \n",
       "261                                     5.9                            1.53   \n",
       "262                                    -5.7                            0.60   \n",
       "263                                    -0.3                            0.95   \n",
       "\n",
       "     transmembrane_tendency_zhao_aa647  levy_propensity_aa647  \n",
       "0                                -1.44                -0.1799  \n",
       "1                                -1.44                -0.1799  \n",
       "2                                -1.44                -0.1799  \n",
       "3                                -1.44                -0.1799  \n",
       "4                                -1.44                -0.1799  \n",
       "..                                 ...                    ...  \n",
       "259                               1.46                 0.7599  \n",
       "260                               1.53                 0.7925  \n",
       "261                               0.49                 0.8806  \n",
       "262                              -1.62                -0.2693  \n",
       "263                              -1.84                -0.4114  \n",
       "\n",
       "[264 rows x 522 columns]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Get training data for machine learning.\n",
    "X_train = Single_merged.drop(columns=['seq_type', 'aa_seq', 'compound', 'Nham_aa', 'resistance',\n",
    "                                      'l639', 'l640', 'l641', 'l642', 'l643', 'l644', 'l645', 'l646', 'l647',\n",
    "                                      'aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647'])\n",
    "\n",
    "X_train"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "5394562b-aa6f-4945-aed9-6613bc084a28",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0      sensitive\n",
       "1      sensitive\n",
       "2      sensitive\n",
       "3      sensitive\n",
       "4      sensitive\n",
       "         ...    \n",
       "259    resistant\n",
       "260    sensitive\n",
       "261    resistant\n",
       "262    resistant\n",
       "263    resistant\n",
       "Name: resistance, Length: 264, dtype: object"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "y_train = Single_merged['resistance']\n",
    "\n",
    "y_train"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f046974a-bb69-40e4-9d7f-6ab2b382b7fc",
   "metadata": {},
   "source": [
    "## Create Orthologs Prediction (test) dataframe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "03c9554e-ac14-4a19-baf4-8d6e4bf16160",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "56\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>species</th>\n",
       "      <th>ortho_homolog</th>\n",
       "      <th>mutation</th>\n",
       "      <th>aa_seq</th>\n",
       "      <th>pubmedid</th>\n",
       "      <th>best degree of evidence</th>\n",
       "      <th>resistance</th>\n",
       "      <th>aa639</th>\n",
       "      <th>aa640</th>\n",
       "      <th>aa641</th>\n",
       "      <th>aa642</th>\n",
       "      <th>aa643</th>\n",
       "      <th>aa644</th>\n",
       "      <th>aa645</th>\n",
       "      <th>aa646</th>\n",
       "      <th>aa647</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D648Y</td>\n",
       "      <td>FLTLSLRYP</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>Y</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641I</td>\n",
       "      <td>ILTLSLRDP</td>\n",
       "      <td>['30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641L</td>\n",
       "      <td>LLTLSLRDP</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>L</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['16723566', '18955538', '20145084', '30895218']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>P649H</td>\n",
       "      <td>FLTLSLRDH</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>H</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>P649L</td>\n",
       "      <td>FLTLSLRDL</td>\n",
       "      <td>['24733467']</td>\n",
       "      <td>-1</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>L</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>R647G</td>\n",
       "      <td>FLTLSLGDP</td>\n",
       "      <td>['24733467', '31520783']</td>\n",
       "      <td>1</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>G</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645F</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>['16723566', '18955538']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['16723566', '18955538', '20145084', '28784671...</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645Y</td>\n",
       "      <td>FLTLYLRDP</td>\n",
       "      <td>['16723566', '18955538']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D642Y</td>\n",
       "      <td>FLTLSLRYP</td>\n",
       "      <td>['36920237']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>Y</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635C</td>\n",
       "      <td>CLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>C</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635Y</td>\n",
       "      <td>YLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S639F</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>['29325167', '29632013', '34060660', '34060660...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S639P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['31281859', '36975998']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S639Y</td>\n",
       "      <td>FLTLYLRDP</td>\n",
       "      <td>['36920237', '36920237', '36975998']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>Candida dubliniensis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Candida kefyr</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>R657G</td>\n",
       "      <td>FLTLSLGDP</td>\n",
       "      <td>['24982083', '24982083']</td>\n",
       "      <td>2</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>G</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Candida kefyr</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S655P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['24982083', '24982083']</td>\n",
       "      <td>2</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Candida krusei</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F655C</td>\n",
       "      <td>CLILSIRDP</td>\n",
       "      <td>['17325225', '17325225']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>C</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>I</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Candida metapsilosis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S656P</td>\n",
       "      <td>FLTLPLRDA</td>\n",
       "      <td>['36440795']</td>\n",
       "      <td>1</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Candida parapsilosis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S656P</td>\n",
       "      <td>FLTLPLRDA</td>\n",
       "      <td>['36440795']</td>\n",
       "      <td>1</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F650S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['30895218', '31520783']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F650Y</td>\n",
       "      <td>YLTLSLRDP</td>\n",
       "      <td>['20145084']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S654P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['30895218', '30895218', '30895218', '30895218...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S654P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['36135621', '36135621']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632E</td>\n",
       "      <td>FLILSLREP</td>\n",
       "      <td>['18378714', '19546367', '19546367', '23487382...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>E</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632G</td>\n",
       "      <td>FLILSLRGP</td>\n",
       "      <td>['19546367', '19546367', '24829248']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>G</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632H</td>\n",
       "      <td>FLILSLRHP</td>\n",
       "      <td>['22751546', '36106428']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>H</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632V</td>\n",
       "      <td>FLILSLRVP</td>\n",
       "      <td>['24890592', '30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>V</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632Y</td>\n",
       "      <td>FLILSLRYP</td>\n",
       "      <td>['19546367', '22751546', '24126582', '24153129...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>Y</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F625S</td>\n",
       "      <td>SLILSLRDP</td>\n",
       "      <td>['19546367', '23487382', '24126582', '24153129...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F625Y</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>['24126582', '24153129', '30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>L630I</td>\n",
       "      <td>FLILSIRDP</td>\n",
       "      <td>['22948870', '24126582', '24153129', '30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>I</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>R631G</td>\n",
       "      <td>FLILSLGDP</td>\n",
       "      <td>['20837754', '23487382', '24153129', '24890592']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>G</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S629P</td>\n",
       "      <td>FLILPLRDP</td>\n",
       "      <td>['24829248', '19546367', '20145084', '20837754...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666E</td>\n",
       "      <td>FLILSLREP</td>\n",
       "      <td>['19546367']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>E</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666G</td>\n",
       "      <td>FLILSLRGP</td>\n",
       "      <td>['19546367']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>G</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666H</td>\n",
       "      <td>FLILSLRHP</td>\n",
       "      <td>['31354675']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>H</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666V</td>\n",
       "      <td>FLILSLRVP</td>\n",
       "      <td>['34575729']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>V</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666Y</td>\n",
       "      <td>FLILSLRYP</td>\n",
       "      <td>['24126582', '24153129']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>Y</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659L</td>\n",
       "      <td>LLILSLRDP</td>\n",
       "      <td>['22751546', '22751546', '22751546', '26392494']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>L</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659S</td>\n",
       "      <td>SLILSLRDP</td>\n",
       "      <td>['19546367', '19546367', '24126582', '24126582...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659V</td>\n",
       "      <td>VLILSLRDP</td>\n",
       "      <td>['22948870', '19546367', '19546367', '23487382...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>['20837754', '24126582', '24126582', '24153129...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>L662W</td>\n",
       "      <td>FLIWSLRDP</td>\n",
       "      <td>['24126582', '24126582', '24153129', '24153129...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>W</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>L664R</td>\n",
       "      <td>FLILSRRDP</td>\n",
       "      <td>['24126582', '24126582', '24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>R</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667F</td>\n",
       "      <td>FLILSLRDF</td>\n",
       "      <td>['24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667H</td>\n",
       "      <td>FLILSLRDH</td>\n",
       "      <td>['31520783']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>H</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667T</td>\n",
       "      <td>FLILSLRDT</td>\n",
       "      <td>['19546367', '23487382', '28784671', '30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>T</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>R665G</td>\n",
       "      <td>FLILSLGDP</td>\n",
       "      <td>['20837754', '23487382', '24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>G</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>R665S</td>\n",
       "      <td>FLILSLSDP</td>\n",
       "      <td>['23487382', '24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>S</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>S663F</td>\n",
       "      <td>FLILFLRDP</td>\n",
       "      <td>['20837754', '22354305', '22948870', '24126582...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>S663P</td>\n",
       "      <td>FLILPLRDP</td>\n",
       "      <td>['19546367', '20145084', '20837754', '22948870...</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>P</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>S663Y</td>\n",
       "      <td>FLILYLRDP</td>\n",
       "      <td>['24126582', '24153129', '27872063', '30895218']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>R</td>\n",
       "      <td>D</td>\n",
       "      <td>P</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                  species ortho_homolog mutation     aa_seq  \\\n",
       "0        Candida albicans          Fks1    D648Y  FLTLSLRYP   \n",
       "1        Candida albicans          Fks1    F641I  ILTLSLRDP   \n",
       "2        Candida albicans          Fks1    F641L  LLTLSLRDP   \n",
       "3        Candida albicans          Fks1    F641S  SLTLSLRDP   \n",
       "4        Candida albicans          Fks1    P649H  FLTLSLRDH   \n",
       "5        Candida albicans          Fks1    P649L  FLTLSLRDL   \n",
       "6        Candida albicans          Fks1    R647G  FLTLSLGDP   \n",
       "7        Candida albicans          Fks1    S645F  FLTLFLRDP   \n",
       "8        Candida albicans          Fks1    S645P  FLTLPLRDP   \n",
       "9        Candida albicans          Fks1    S645Y  FLTLYLRDP   \n",
       "10          Candida auris          Fks1    D642Y  FLTLSLRYP   \n",
       "11          Candida auris          Fks1    F635C  CLTLSLRDP   \n",
       "12          Candida auris          Fks1    F635S  SLTLSLRDP   \n",
       "13          Candida auris          Fks1    F635Y  YLTLSLRDP   \n",
       "14          Candida auris          Fks1    S639F  FLTLFLRDP   \n",
       "15          Candida auris          Fks1    S639P  FLTLPLRDP   \n",
       "16          Candida auris          Fks1    S639Y  FLTLYLRDP   \n",
       "17   Candida dubliniensis          Fks1    S645P  FLTLPLRDP   \n",
       "18          Candida kefyr          Fks1    R657G  FLTLSLGDP   \n",
       "19          Candida kefyr          Fks1    S655P  FLTLPLRDP   \n",
       "20         Candida krusei          Fks1    F655C  CLILSIRDP   \n",
       "21   Candida metapsilosis          Fks1    S656P  FLTLPLRDA   \n",
       "22   Candida parapsilosis          Fks1    S656P  FLTLPLRDA   \n",
       "23     Candida tropicalis          Fks1    F650S  SLTLSLRDP   \n",
       "24     Candida tropicalis          Fks1    F650Y  YLTLSLRDP   \n",
       "25     Candida tropicalis          Fks1    S654P  FLTLPLRDP   \n",
       "26     Candida tropicalis          Fks1    S654P  FLTLPLRDP   \n",
       "27  Nakaseomyces glabrata          Fks1    D632E  FLILSLREP   \n",
       "28  Nakaseomyces glabrata          Fks1    D632G  FLILSLRGP   \n",
       "29  Nakaseomyces glabrata          Fks1    D632H  FLILSLRHP   \n",
       "30  Nakaseomyces glabrata          Fks1    D632V  FLILSLRVP   \n",
       "31  Nakaseomyces glabrata          Fks1    D632Y  FLILSLRYP   \n",
       "32  Nakaseomyces glabrata          Fks1    F625S  SLILSLRDP   \n",
       "33  Nakaseomyces glabrata          Fks1    F625Y  YLILSLRDP   \n",
       "34  Nakaseomyces glabrata          Fks1    L630I  FLILSIRDP   \n",
       "35  Nakaseomyces glabrata          Fks1    R631G  FLILSLGDP   \n",
       "36  Nakaseomyces glabrata          Fks1    S629P  FLILPLRDP   \n",
       "37  Nakaseomyces glabrata          Fks2    D666E  FLILSLREP   \n",
       "38  Nakaseomyces glabrata          Fks2    D666G  FLILSLRGP   \n",
       "39  Nakaseomyces glabrata          Fks2    D666H  FLILSLRHP   \n",
       "40  Nakaseomyces glabrata          Fks2    D666V  FLILSLRVP   \n",
       "41  Nakaseomyces glabrata          Fks2    D666Y  FLILSLRYP   \n",
       "42  Nakaseomyces glabrata          Fks2    F659L  LLILSLRDP   \n",
       "43  Nakaseomyces glabrata          Fks2    F659S  SLILSLRDP   \n",
       "44  Nakaseomyces glabrata          Fks2    F659V  VLILSLRDP   \n",
       "45  Nakaseomyces glabrata          Fks2    F659Y  YLILSLRDP   \n",
       "46  Nakaseomyces glabrata          Fks2    L662W  FLIWSLRDP   \n",
       "47  Nakaseomyces glabrata          Fks2    L664R  FLILSRRDP   \n",
       "48  Nakaseomyces glabrata          Fks2    P667F  FLILSLRDF   \n",
       "49  Nakaseomyces glabrata          Fks2    P667H  FLILSLRDH   \n",
       "50  Nakaseomyces glabrata          Fks2    P667T  FLILSLRDT   \n",
       "51  Nakaseomyces glabrata          Fks2    R665G  FLILSLGDP   \n",
       "52  Nakaseomyces glabrata          Fks2    R665S  FLILSLSDP   \n",
       "53  Nakaseomyces glabrata          Fks2    S663F  FLILFLRDP   \n",
       "54  Nakaseomyces glabrata          Fks2    S663P  FLILPLRDP   \n",
       "55  Nakaseomyces glabrata          Fks2    S663Y  FLILYLRDP   \n",
       "\n",
       "                                             pubmedid  \\\n",
       "0                                        ['18955538']   \n",
       "1                                        ['30895218']   \n",
       "2                                        ['18955538']   \n",
       "3    ['16723566', '18955538', '20145084', '30895218']   \n",
       "4                                        ['18955538']   \n",
       "5                                        ['24733467']   \n",
       "6                            ['24733467', '31520783']   \n",
       "7                            ['16723566', '18955538']   \n",
       "8   ['16723566', '18955538', '20145084', '28784671...   \n",
       "9                            ['16723566', '18955538']   \n",
       "10                                       ['36920237']   \n",
       "11                                       ['36975998']   \n",
       "12                                       ['36975998']   \n",
       "13                                       ['36975998']   \n",
       "14  ['29325167', '29632013', '34060660', '34060660...   \n",
       "15                           ['31281859', '36975998']   \n",
       "16               ['36920237', '36920237', '36975998']   \n",
       "17                                       ['30895218']   \n",
       "18                           ['24982083', '24982083']   \n",
       "19                           ['24982083', '24982083']   \n",
       "20                           ['17325225', '17325225']   \n",
       "21                                       ['36440795']   \n",
       "22                                       ['36440795']   \n",
       "23                           ['30895218', '31520783']   \n",
       "24                                       ['20145084']   \n",
       "25  ['30895218', '30895218', '30895218', '30895218...   \n",
       "26                           ['36135621', '36135621']   \n",
       "27  ['18378714', '19546367', '19546367', '23487382...   \n",
       "28               ['19546367', '19546367', '24829248']   \n",
       "29                           ['22751546', '36106428']   \n",
       "30                           ['24890592', '30895218']   \n",
       "31  ['19546367', '22751546', '24126582', '24153129...   \n",
       "32  ['19546367', '23487382', '24126582', '24153129...   \n",
       "33               ['24126582', '24153129', '30895218']   \n",
       "34   ['22948870', '24126582', '24153129', '30895218']   \n",
       "35   ['20837754', '23487382', '24153129', '24890592']   \n",
       "36  ['24829248', '19546367', '20145084', '20837754...   \n",
       "37                                       ['19546367']   \n",
       "38                                       ['19546367']   \n",
       "39                                       ['31354675']   \n",
       "40                                       ['34575729']   \n",
       "41                           ['24126582', '24153129']   \n",
       "42   ['22751546', '22751546', '22751546', '26392494']   \n",
       "43  ['19546367', '19546367', '24126582', '24126582...   \n",
       "44  ['22948870', '19546367', '19546367', '23487382...   \n",
       "45  ['20837754', '24126582', '24126582', '24153129...   \n",
       "46  ['24126582', '24126582', '24153129', '24153129...   \n",
       "47               ['24126582', '24126582', '24153129']   \n",
       "48                                       ['24153129']   \n",
       "49                                       ['31520783']   \n",
       "50   ['19546367', '23487382', '28784671', '30895218']   \n",
       "51               ['20837754', '23487382', '24153129']   \n",
       "52                           ['23487382', '24153129']   \n",
       "53  ['20837754', '22354305', '22948870', '24126582...   \n",
       "54  ['19546367', '20145084', '20837754', '22948870...   \n",
       "55   ['24126582', '24153129', '27872063', '30895218']   \n",
       "\n",
       "    best degree of evidence resistance aa639 aa640 aa641 aa642 aa643 aa644  \\\n",
       "0                         8  resistant     F     L     T     L     S     L   \n",
       "1                        -8  sensitive     I     L     T     L     S     L   \n",
       "2                         8  resistant     L     L     T     L     S     L   \n",
       "3                         4  resistant     S     L     T     L     S     L   \n",
       "4                         8  resistant     F     L     T     L     S     L   \n",
       "5                        -1  sensitive     F     L     T     L     S     L   \n",
       "6                         1  resistant     F     L     T     L     S     L   \n",
       "7                         4  resistant     F     L     T     L     F     L   \n",
       "8                         4  resistant     F     L     T     L     P     L   \n",
       "9                         4  resistant     F     L     T     L     Y     L   \n",
       "10                        8  resistant     F     L     T     L     S     L   \n",
       "11                        8  resistant     C     L     T     L     S     L   \n",
       "12                       -8  sensitive     S     L     T     L     S     L   \n",
       "13                        8  resistant     Y     L     T     L     S     L   \n",
       "14                        8  resistant     F     L     T     L     F     L   \n",
       "15                        8  resistant     F     L     T     L     P     L   \n",
       "16                        7  resistant     F     L     T     L     Y     L   \n",
       "17                        8  resistant     F     L     T     L     P     L   \n",
       "18                        2  resistant     F     L     T     L     S     L   \n",
       "19                        2  resistant     F     L     T     L     P     L   \n",
       "20                        7  resistant     C     L     I     L     S     I   \n",
       "21                        1  resistant     F     L     T     L     P     L   \n",
       "22                        1  resistant     F     L     T     L     P     L   \n",
       "23                        8  resistant     S     L     T     L     S     L   \n",
       "24                        8  resistant     Y     L     T     L     S     L   \n",
       "25                        8  resistant     F     L     T     L     P     L   \n",
       "26                        8  resistant     F     L     T     L     P     L   \n",
       "27                        7  resistant     F     L     I     L     S     L   \n",
       "28                        7  resistant     F     L     I     L     S     L   \n",
       "29                        8  resistant     F     L     I     L     S     L   \n",
       "30                        8  resistant     F     L     I     L     S     L   \n",
       "31                        7  resistant     F     L     I     L     S     L   \n",
       "32                        8  resistant     S     L     I     L     S     L   \n",
       "33                       -8  sensitive     Y     L     I     L     S     L   \n",
       "34                        8  resistant     F     L     I     L     S     I   \n",
       "35                        8  resistant     F     L     I     L     S     L   \n",
       "36                        8  resistant     F     L     I     L     P     L   \n",
       "37                       -8  sensitive     F     L     I     L     S     L   \n",
       "38                       -8  sensitive     F     L     I     L     S     L   \n",
       "39                        8  resistant     F     L     I     L     S     L   \n",
       "40                        8  resistant     F     L     I     L     S     L   \n",
       "41                       -8  sensitive     F     L     I     L     S     L   \n",
       "42                       -8  sensitive     L     L     I     L     S     L   \n",
       "43                        7  resistant     S     L     I     L     S     L   \n",
       "44                        7  resistant     V     L     I     L     S     L   \n",
       "45                        8  resistant     Y     L     I     L     S     L   \n",
       "46                        8  resistant     F     L     I     W     S     L   \n",
       "47                        8  resistant     F     L     I     L     S     R   \n",
       "48                        8  resistant     F     L     I     L     S     L   \n",
       "49                        8  resistant     F     L     I     L     S     L   \n",
       "50                       -8  sensitive     F     L     I     L     S     L   \n",
       "51                        8  resistant     F     L     I     L     S     L   \n",
       "52                        8  resistant     F     L     I     L     S     L   \n",
       "53                        8  resistant     F     L     I     L     F     L   \n",
       "54                        4  resistant     F     L     I     L     P     L   \n",
       "55                        4  resistant     F     L     I     L     Y     L   \n",
       "\n",
       "   aa645 aa646 aa647  \n",
       "0      R     Y     P  \n",
       "1      R     D     P  \n",
       "2      R     D     P  \n",
       "3      R     D     P  \n",
       "4      R     D     H  \n",
       "5      R     D     L  \n",
       "6      G     D     P  \n",
       "7      R     D     P  \n",
       "8      R     D     P  \n",
       "9      R     D     P  \n",
       "10     R     Y     P  \n",
       "11     R     D     P  \n",
       "12     R     D     P  \n",
       "13     R     D     P  \n",
       "14     R     D     P  \n",
       "15     R     D     P  \n",
       "16     R     D     P  \n",
       "17     R     D     P  \n",
       "18     G     D     P  \n",
       "19     R     D     P  \n",
       "20     R     D     P  \n",
       "21     R     D     A  \n",
       "22     R     D     A  \n",
       "23     R     D     P  \n",
       "24     R     D     P  \n",
       "25     R     D     P  \n",
       "26     R     D     P  \n",
       "27     R     E     P  \n",
       "28     R     G     P  \n",
       "29     R     H     P  \n",
       "30     R     V     P  \n",
       "31     R     Y     P  \n",
       "32     R     D     P  \n",
       "33     R     D     P  \n",
       "34     R     D     P  \n",
       "35     G     D     P  \n",
       "36     R     D     P  \n",
       "37     R     E     P  \n",
       "38     R     G     P  \n",
       "39     R     H     P  \n",
       "40     R     V     P  \n",
       "41     R     Y     P  \n",
       "42     R     D     P  \n",
       "43     R     D     P  \n",
       "44     R     D     P  \n",
       "45     R     D     P  \n",
       "46     R     D     P  \n",
       "47     R     D     P  \n",
       "48     R     D     F  \n",
       "49     R     D     H  \n",
       "50     R     D     T  \n",
       "51     G     D     P  \n",
       "52     S     D     P  \n",
       "53     R     D     P  \n",
       "54     R     D     P  \n",
       "55     R     D     P  "
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "if assay == 'orthologs':\n",
    "    Ortho_master = annotdf.loc[annotdf.Nham_aa > 1]\n",
    "    lcols = ['seq_type', 'aa_seq', 'compound', 'Nham_aa', 'resistance']\n",
    "elif assay == 'mardy':\n",
    "    mut_full = pd.read_csv(mut_path, index_col=0)\n",
    "    mut_full.rename(columns={'phenotype':'resistance', 'aa':'aa_seq'}, inplace=True)\n",
    "    mut_full['resistance'].replace(to_replace={'susceptible':'sensitive'}, inplace=True)\n",
    "    lcols = ['species','ortho_homolog','mutation','aa_seq','pubmedid','best degree of evidence','resistance']\n",
    "    Ortho_master = mut_full[(mut_full.Hotspot == locus.split('-')[-1]) # correct hotspot (no matter the homolog)\n",
    "                            & (mut_full.drug == drug.title()) # only the designated drug\n",
    "                            & (~mut_full.aa_seq.str.contains('-')) # no deletion\n",
    "                            & (~mut_full.aa_seq.isin(Single_merged.aa_seq.unique())) # not already in training set\n",
    "                           ][lcols].reset_index(drop=True)\n",
    "    \n",
    "# Explode aa_seq into many columns\n",
    "Ortho_master[['aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647']] = Ortho_master['aa_seq'].apply(lambda x: pd.Series(list(x)))\n",
    "\n",
    "print(len(Ortho_master))\n",
    "Ortho_master"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "64453ad0-ccff-463a-9188-6dcfedae9d13",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>species</th>\n",
       "      <th>ortho_homolog</th>\n",
       "      <th>mutation</th>\n",
       "      <th>aa_seq</th>\n",
       "      <th>pubmedid</th>\n",
       "      <th>best degree of evidence</th>\n",
       "      <th>resistance</th>\n",
       "      <th>aa639</th>\n",
       "      <th>aa640</th>\n",
       "      <th>aa641</th>\n",
       "      <th>...</th>\n",
       "      <th>refractivity_aa647</th>\n",
       "      <th>relative_mutability_ala100_dayhoff_aa647</th>\n",
       "      <th>retention_coefficient_hfba_browne_aa647</th>\n",
       "      <th>retention_coefficient_ph2.1_meek_aa647</th>\n",
       "      <th>retention_coefficient_ph7.4_meek_aa647</th>\n",
       "      <th>retention_coefficient_tfa_browne_aa647</th>\n",
       "      <th>total_beta_strand_lifson_aa647</th>\n",
       "      <th>transmembrane_tendency_zhao_aa647</th>\n",
       "      <th>levy_propensity_aa647</th>\n",
       "      <th>l647</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D648Y</td>\n",
       "      <td>FLTLSLRYP</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D642Y</td>\n",
       "      <td>FLTLSLRYP</td>\n",
       "      <td>['36920237']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632Y</td>\n",
       "      <td>FLILSLRYP</td>\n",
       "      <td>['19546367', '22751546', '24126582', '24153129...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666Y</td>\n",
       "      <td>FLILSLRYP</td>\n",
       "      <td>['24126582', '24153129']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641I</td>\n",
       "      <td>ILTLSLRDP</td>\n",
       "      <td>['30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>I</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641L</td>\n",
       "      <td>LLTLSLRDP</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>L</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['16723566', '18955538', '20145084', '30895218']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F650S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['30895218', '31520783']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635C</td>\n",
       "      <td>CLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>C</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635Y</td>\n",
       "      <td>YLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F650Y</td>\n",
       "      <td>YLTLSLRDP</td>\n",
       "      <td>['20145084']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659L</td>\n",
       "      <td>LLILSLRDP</td>\n",
       "      <td>['22751546', '22751546', '22751546', '26392494']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>L</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F625S</td>\n",
       "      <td>SLILSLRDP</td>\n",
       "      <td>['19546367', '23487382', '24126582', '24153129...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659S</td>\n",
       "      <td>SLILSLRDP</td>\n",
       "      <td>['19546367', '19546367', '24126582', '24126582...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>S</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F625Y</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>['24126582', '24153129', '30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>['20837754', '24126582', '24126582', '24153129...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>Y</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>F659V</td>\n",
       "      <td>VLILSLRDP</td>\n",
       "      <td>['22948870', '19546367', '19546367', '23487382...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>V</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>L662W</td>\n",
       "      <td>FLIWSLRDP</td>\n",
       "      <td>['24126582', '24126582', '24153129', '24153129...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645F</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>['16723566', '18955538']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S639F</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>['29325167', '29632013', '34060660', '34060660...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>S663F</td>\n",
       "      <td>FLILFLRDP</td>\n",
       "      <td>['20837754', '22354305', '22948870', '24126582...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['16723566', '18955538', '20145084', '28784671...</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S639P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['31281859', '36975998']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Candida dubliniensis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Candida kefyr</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S655P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['24982083', '24982083']</td>\n",
       "      <td>2</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S654P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['30895218', '30895218', '30895218', '30895218...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Candida tropicalis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S654P</td>\n",
       "      <td>FLTLPLRDP</td>\n",
       "      <td>['36135621', '36135621']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S629P</td>\n",
       "      <td>FLILPLRDP</td>\n",
       "      <td>['24829248', '19546367', '20145084', '20837754...</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>S663P</td>\n",
       "      <td>FLILPLRDP</td>\n",
       "      <td>['19546367', '20145084', '20837754', '22948870...</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S645Y</td>\n",
       "      <td>FLTLYLRDP</td>\n",
       "      <td>['16723566', '18955538']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S639Y</td>\n",
       "      <td>FLTLYLRDP</td>\n",
       "      <td>['36920237', '36920237', '36975998']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>S663Y</td>\n",
       "      <td>FLILYLRDP</td>\n",
       "      <td>['24126582', '24153129', '27872063', '30895218']</td>\n",
       "      <td>4</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>L630I</td>\n",
       "      <td>FLILSIRDP</td>\n",
       "      <td>['22948870', '24126582', '24153129', '30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Candida krusei</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F655C</td>\n",
       "      <td>CLILSIRDP</td>\n",
       "      <td>['17325225', '17325225']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>C</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>L664R</td>\n",
       "      <td>FLILSRRDP</td>\n",
       "      <td>['24126582', '24126582', '24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>R647G</td>\n",
       "      <td>FLTLSLGDP</td>\n",
       "      <td>['24733467', '31520783']</td>\n",
       "      <td>1</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Candida kefyr</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>R657G</td>\n",
       "      <td>FLTLSLGDP</td>\n",
       "      <td>['24982083', '24982083']</td>\n",
       "      <td>2</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>R631G</td>\n",
       "      <td>FLILSLGDP</td>\n",
       "      <td>['20837754', '23487382', '24153129', '24890592']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>R665G</td>\n",
       "      <td>FLILSLGDP</td>\n",
       "      <td>['20837754', '23487382', '24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>R665S</td>\n",
       "      <td>FLILSLSDP</td>\n",
       "      <td>['23487382', '24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632E</td>\n",
       "      <td>FLILSLREP</td>\n",
       "      <td>['18378714', '19546367', '19546367', '23487382...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666E</td>\n",
       "      <td>FLILSLREP</td>\n",
       "      <td>['19546367']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632G</td>\n",
       "      <td>FLILSLRGP</td>\n",
       "      <td>['19546367', '19546367', '24829248']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666G</td>\n",
       "      <td>FLILSLRGP</td>\n",
       "      <td>['19546367']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632H</td>\n",
       "      <td>FLILSLRHP</td>\n",
       "      <td>['22751546', '36106428']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666H</td>\n",
       "      <td>FLILSLRHP</td>\n",
       "      <td>['31354675']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632V</td>\n",
       "      <td>FLILSLRVP</td>\n",
       "      <td>['24890592', '30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>D666V</td>\n",
       "      <td>FLILSLRVP</td>\n",
       "      <td>['34575729']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>P649H</td>\n",
       "      <td>FLTLSLRDH</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>21.81</td>\n",
       "      <td>66</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-3.5</td>\n",
       "      <td>-2.1</td>\n",
       "      <td>0.93</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>0.1204</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667H</td>\n",
       "      <td>FLILSLRDH</td>\n",
       "      <td>['31520783']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>21.81</td>\n",
       "      <td>66</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-3.5</td>\n",
       "      <td>-2.1</td>\n",
       "      <td>0.93</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>0.1204</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>P649L</td>\n",
       "      <td>FLTLSLRDL</td>\n",
       "      <td>['24733467']</td>\n",
       "      <td>-1</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>18.78</td>\n",
       "      <td>40</td>\n",
       "      <td>15.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>8.8</td>\n",
       "      <td>20.0</td>\n",
       "      <td>1.30</td>\n",
       "      <td>1.82</td>\n",
       "      <td>0.9138</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667F</td>\n",
       "      <td>FLILSLRDF</td>\n",
       "      <td>['24153129']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>29.40</td>\n",
       "      <td>41</td>\n",
       "      <td>14.7</td>\n",
       "      <td>13.9</td>\n",
       "      <td>13.2</td>\n",
       "      <td>19.2</td>\n",
       "      <td>1.25</td>\n",
       "      <td>1.98</td>\n",
       "      <td>1.2727</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667T</td>\n",
       "      <td>FLILSLRDT</td>\n",
       "      <td>['19546367', '23487382', '28784671', '30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>I</td>\n",
       "      <td>...</td>\n",
       "      <td>11.01</td>\n",
       "      <td>97</td>\n",
       "      <td>1.1</td>\n",
       "      <td>1.5</td>\n",
       "      <td>2.7</td>\n",
       "      <td>0.8</td>\n",
       "      <td>1.12</td>\n",
       "      <td>-0.32</td>\n",
       "      <td>0.1031</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>Candida metapsilosis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S656P</td>\n",
       "      <td>FLTLPLRDA</td>\n",
       "      <td>['36440795']</td>\n",
       "      <td>1</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>4.34</td>\n",
       "      <td>100</td>\n",
       "      <td>3.9</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>0.5</td>\n",
       "      <td>7.3</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.0062</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>Candida parapsilosis</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>S656P</td>\n",
       "      <td>FLTLPLRDA</td>\n",
       "      <td>['36440795']</td>\n",
       "      <td>1</td>\n",
       "      <td>resistant</td>\n",
       "      <td>F</td>\n",
       "      <td>L</td>\n",
       "      <td>T</td>\n",
       "      <td>...</td>\n",
       "      <td>4.34</td>\n",
       "      <td>100</td>\n",
       "      <td>3.9</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>0.5</td>\n",
       "      <td>7.3</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.0062</td>\n",
       "      <td>both</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>56 rows × 547 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                  species ortho_homolog mutation     aa_seq  \\\n",
       "0        Candida albicans          Fks1    D648Y  FLTLSLRYP   \n",
       "1           Candida auris          Fks1    D642Y  FLTLSLRYP   \n",
       "2   Nakaseomyces glabrata          Fks1    D632Y  FLILSLRYP   \n",
       "3   Nakaseomyces glabrata          Fks2    D666Y  FLILSLRYP   \n",
       "4        Candida albicans          Fks1    F641I  ILTLSLRDP   \n",
       "5        Candida albicans          Fks1    F641L  LLTLSLRDP   \n",
       "6        Candida albicans          Fks1    F641S  SLTLSLRDP   \n",
       "7           Candida auris          Fks1    F635S  SLTLSLRDP   \n",
       "8      Candida tropicalis          Fks1    F650S  SLTLSLRDP   \n",
       "9           Candida auris          Fks1    F635C  CLTLSLRDP   \n",
       "10          Candida auris          Fks1    F635Y  YLTLSLRDP   \n",
       "11     Candida tropicalis          Fks1    F650Y  YLTLSLRDP   \n",
       "12  Nakaseomyces glabrata          Fks2    F659L  LLILSLRDP   \n",
       "13  Nakaseomyces glabrata          Fks1    F625S  SLILSLRDP   \n",
       "14  Nakaseomyces glabrata          Fks2    F659S  SLILSLRDP   \n",
       "15  Nakaseomyces glabrata          Fks1    F625Y  YLILSLRDP   \n",
       "16  Nakaseomyces glabrata          Fks2    F659Y  YLILSLRDP   \n",
       "17  Nakaseomyces glabrata          Fks2    F659V  VLILSLRDP   \n",
       "18  Nakaseomyces glabrata          Fks2    L662W  FLIWSLRDP   \n",
       "19       Candida albicans          Fks1    S645F  FLTLFLRDP   \n",
       "20          Candida auris          Fks1    S639F  FLTLFLRDP   \n",
       "21  Nakaseomyces glabrata          Fks2    S663F  FLILFLRDP   \n",
       "22       Candida albicans          Fks1    S645P  FLTLPLRDP   \n",
       "23          Candida auris          Fks1    S639P  FLTLPLRDP   \n",
       "24   Candida dubliniensis          Fks1    S645P  FLTLPLRDP   \n",
       "25          Candida kefyr          Fks1    S655P  FLTLPLRDP   \n",
       "26     Candida tropicalis          Fks1    S654P  FLTLPLRDP   \n",
       "27     Candida tropicalis          Fks1    S654P  FLTLPLRDP   \n",
       "28  Nakaseomyces glabrata          Fks1    S629P  FLILPLRDP   \n",
       "29  Nakaseomyces glabrata          Fks2    S663P  FLILPLRDP   \n",
       "30       Candida albicans          Fks1    S645Y  FLTLYLRDP   \n",
       "31          Candida auris          Fks1    S639Y  FLTLYLRDP   \n",
       "32  Nakaseomyces glabrata          Fks2    S663Y  FLILYLRDP   \n",
       "33  Nakaseomyces glabrata          Fks1    L630I  FLILSIRDP   \n",
       "34         Candida krusei          Fks1    F655C  CLILSIRDP   \n",
       "35  Nakaseomyces glabrata          Fks2    L664R  FLILSRRDP   \n",
       "36       Candida albicans          Fks1    R647G  FLTLSLGDP   \n",
       "37          Candida kefyr          Fks1    R657G  FLTLSLGDP   \n",
       "38  Nakaseomyces glabrata          Fks1    R631G  FLILSLGDP   \n",
       "39  Nakaseomyces glabrata          Fks2    R665G  FLILSLGDP   \n",
       "40  Nakaseomyces glabrata          Fks2    R665S  FLILSLSDP   \n",
       "41  Nakaseomyces glabrata          Fks1    D632E  FLILSLREP   \n",
       "42  Nakaseomyces glabrata          Fks2    D666E  FLILSLREP   \n",
       "43  Nakaseomyces glabrata          Fks1    D632G  FLILSLRGP   \n",
       "44  Nakaseomyces glabrata          Fks2    D666G  FLILSLRGP   \n",
       "45  Nakaseomyces glabrata          Fks1    D632H  FLILSLRHP   \n",
       "46  Nakaseomyces glabrata          Fks2    D666H  FLILSLRHP   \n",
       "47  Nakaseomyces glabrata          Fks1    D632V  FLILSLRVP   \n",
       "48  Nakaseomyces glabrata          Fks2    D666V  FLILSLRVP   \n",
       "49       Candida albicans          Fks1    P649H  FLTLSLRDH   \n",
       "50  Nakaseomyces glabrata          Fks2    P667H  FLILSLRDH   \n",
       "51       Candida albicans          Fks1    P649L  FLTLSLRDL   \n",
       "52  Nakaseomyces glabrata          Fks2    P667F  FLILSLRDF   \n",
       "53  Nakaseomyces glabrata          Fks2    P667T  FLILSLRDT   \n",
       "54   Candida metapsilosis          Fks1    S656P  FLTLPLRDA   \n",
       "55   Candida parapsilosis          Fks1    S656P  FLTLPLRDA   \n",
       "\n",
       "                                             pubmedid  \\\n",
       "0                                        ['18955538']   \n",
       "1                                        ['36920237']   \n",
       "2   ['19546367', '22751546', '24126582', '24153129...   \n",
       "3                            ['24126582', '24153129']   \n",
       "4                                        ['30895218']   \n",
       "5                                        ['18955538']   \n",
       "6    ['16723566', '18955538', '20145084', '30895218']   \n",
       "7                                        ['36975998']   \n",
       "8                            ['30895218', '31520783']   \n",
       "9                                        ['36975998']   \n",
       "10                                       ['36975998']   \n",
       "11                                       ['20145084']   \n",
       "12   ['22751546', '22751546', '22751546', '26392494']   \n",
       "13  ['19546367', '23487382', '24126582', '24153129...   \n",
       "14  ['19546367', '19546367', '24126582', '24126582...   \n",
       "15               ['24126582', '24153129', '30895218']   \n",
       "16  ['20837754', '24126582', '24126582', '24153129...   \n",
       "17  ['22948870', '19546367', '19546367', '23487382...   \n",
       "18  ['24126582', '24126582', '24153129', '24153129...   \n",
       "19                           ['16723566', '18955538']   \n",
       "20  ['29325167', '29632013', '34060660', '34060660...   \n",
       "21  ['20837754', '22354305', '22948870', '24126582...   \n",
       "22  ['16723566', '18955538', '20145084', '28784671...   \n",
       "23                           ['31281859', '36975998']   \n",
       "24                                       ['30895218']   \n",
       "25                           ['24982083', '24982083']   \n",
       "26  ['30895218', '30895218', '30895218', '30895218...   \n",
       "27                           ['36135621', '36135621']   \n",
       "28  ['24829248', '19546367', '20145084', '20837754...   \n",
       "29  ['19546367', '20145084', '20837754', '22948870...   \n",
       "30                           ['16723566', '18955538']   \n",
       "31               ['36920237', '36920237', '36975998']   \n",
       "32   ['24126582', '24153129', '27872063', '30895218']   \n",
       "33   ['22948870', '24126582', '24153129', '30895218']   \n",
       "34                           ['17325225', '17325225']   \n",
       "35               ['24126582', '24126582', '24153129']   \n",
       "36                           ['24733467', '31520783']   \n",
       "37                           ['24982083', '24982083']   \n",
       "38   ['20837754', '23487382', '24153129', '24890592']   \n",
       "39               ['20837754', '23487382', '24153129']   \n",
       "40                           ['23487382', '24153129']   \n",
       "41  ['18378714', '19546367', '19546367', '23487382...   \n",
       "42                                       ['19546367']   \n",
       "43               ['19546367', '19546367', '24829248']   \n",
       "44                                       ['19546367']   \n",
       "45                           ['22751546', '36106428']   \n",
       "46                                       ['31354675']   \n",
       "47                           ['24890592', '30895218']   \n",
       "48                                       ['34575729']   \n",
       "49                                       ['18955538']   \n",
       "50                                       ['31520783']   \n",
       "51                                       ['24733467']   \n",
       "52                                       ['24153129']   \n",
       "53   ['19546367', '23487382', '28784671', '30895218']   \n",
       "54                                       ['36440795']   \n",
       "55                                       ['36440795']   \n",
       "\n",
       "    best degree of evidence resistance aa639 aa640 aa641  ...  \\\n",
       "0                         8  resistant     F     L     T  ...   \n",
       "1                         8  resistant     F     L     T  ...   \n",
       "2                         7  resistant     F     L     I  ...   \n",
       "3                        -8  sensitive     F     L     I  ...   \n",
       "4                        -8  sensitive     I     L     T  ...   \n",
       "5                         8  resistant     L     L     T  ...   \n",
       "6                         4  resistant     S     L     T  ...   \n",
       "7                        -8  sensitive     S     L     T  ...   \n",
       "8                         8  resistant     S     L     T  ...   \n",
       "9                         8  resistant     C     L     T  ...   \n",
       "10                        8  resistant     Y     L     T  ...   \n",
       "11                        8  resistant     Y     L     T  ...   \n",
       "12                       -8  sensitive     L     L     I  ...   \n",
       "13                        8  resistant     S     L     I  ...   \n",
       "14                        7  resistant     S     L     I  ...   \n",
       "15                       -8  sensitive     Y     L     I  ...   \n",
       "16                        8  resistant     Y     L     I  ...   \n",
       "17                        7  resistant     V     L     I  ...   \n",
       "18                        8  resistant     F     L     I  ...   \n",
       "19                        4  resistant     F     L     T  ...   \n",
       "20                        8  resistant     F     L     T  ...   \n",
       "21                        8  resistant     F     L     I  ...   \n",
       "22                        4  resistant     F     L     T  ...   \n",
       "23                        8  resistant     F     L     T  ...   \n",
       "24                        8  resistant     F     L     T  ...   \n",
       "25                        2  resistant     F     L     T  ...   \n",
       "26                        8  resistant     F     L     T  ...   \n",
       "27                        8  resistant     F     L     T  ...   \n",
       "28                        8  resistant     F     L     I  ...   \n",
       "29                        4  resistant     F     L     I  ...   \n",
       "30                        4  resistant     F     L     T  ...   \n",
       "31                        7  resistant     F     L     T  ...   \n",
       "32                        4  resistant     F     L     I  ...   \n",
       "33                        8  resistant     F     L     I  ...   \n",
       "34                        7  resistant     C     L     I  ...   \n",
       "35                        8  resistant     F     L     I  ...   \n",
       "36                        1  resistant     F     L     T  ...   \n",
       "37                        2  resistant     F     L     T  ...   \n",
       "38                        8  resistant     F     L     I  ...   \n",
       "39                        8  resistant     F     L     I  ...   \n",
       "40                        8  resistant     F     L     I  ...   \n",
       "41                        7  resistant     F     L     I  ...   \n",
       "42                       -8  sensitive     F     L     I  ...   \n",
       "43                        7  resistant     F     L     I  ...   \n",
       "44                       -8  sensitive     F     L     I  ...   \n",
       "45                        8  resistant     F     L     I  ...   \n",
       "46                        8  resistant     F     L     I  ...   \n",
       "47                        8  resistant     F     L     I  ...   \n",
       "48                        8  resistant     F     L     I  ...   \n",
       "49                        8  resistant     F     L     T  ...   \n",
       "50                        8  resistant     F     L     I  ...   \n",
       "51                       -1  sensitive     F     L     T  ...   \n",
       "52                        8  resistant     F     L     I  ...   \n",
       "53                       -8  sensitive     F     L     I  ...   \n",
       "54                        1  resistant     F     L     T  ...   \n",
       "55                        1  resistant     F     L     T  ...   \n",
       "\n",
       "   refractivity_aa647 relative_mutability_ala100_dayhoff_aa647  \\\n",
       "0               10.93                                       56   \n",
       "1               10.93                                       56   \n",
       "2               10.93                                       56   \n",
       "3               10.93                                       56   \n",
       "4               10.93                                       56   \n",
       "5               10.93                                       56   \n",
       "6               10.93                                       56   \n",
       "7               10.93                                       56   \n",
       "8               10.93                                       56   \n",
       "9               10.93                                       56   \n",
       "10              10.93                                       56   \n",
       "11              10.93                                       56   \n",
       "12              10.93                                       56   \n",
       "13              10.93                                       56   \n",
       "14              10.93                                       56   \n",
       "15              10.93                                       56   \n",
       "16              10.93                                       56   \n",
       "17              10.93                                       56   \n",
       "18              10.93                                       56   \n",
       "19              10.93                                       56   \n",
       "20              10.93                                       56   \n",
       "21              10.93                                       56   \n",
       "22              10.93                                       56   \n",
       "23              10.93                                       56   \n",
       "24              10.93                                       56   \n",
       "25              10.93                                       56   \n",
       "26              10.93                                       56   \n",
       "27              10.93                                       56   \n",
       "28              10.93                                       56   \n",
       "29              10.93                                       56   \n",
       "30              10.93                                       56   \n",
       "31              10.93                                       56   \n",
       "32              10.93                                       56   \n",
       "33              10.93                                       56   \n",
       "34              10.93                                       56   \n",
       "35              10.93                                       56   \n",
       "36              10.93                                       56   \n",
       "37              10.93                                       56   \n",
       "38              10.93                                       56   \n",
       "39              10.93                                       56   \n",
       "40              10.93                                       56   \n",
       "41              10.93                                       56   \n",
       "42              10.93                                       56   \n",
       "43              10.93                                       56   \n",
       "44              10.93                                       56   \n",
       "45              10.93                                       56   \n",
       "46              10.93                                       56   \n",
       "47              10.93                                       56   \n",
       "48              10.93                                       56   \n",
       "49              21.81                                       66   \n",
       "50              21.81                                       66   \n",
       "51              18.78                                       40   \n",
       "52              29.40                                       41   \n",
       "53              11.01                                       97   \n",
       "54               4.34                                      100   \n",
       "55               4.34                                      100   \n",
       "\n",
       "   retention_coefficient_hfba_browne_aa647  \\\n",
       "0                                      5.6   \n",
       "1                                      5.6   \n",
       "2                                      5.6   \n",
       "3                                      5.6   \n",
       "4                                      5.6   \n",
       "5                                      5.6   \n",
       "6                                      5.6   \n",
       "7                                      5.6   \n",
       "8                                      5.6   \n",
       "9                                      5.6   \n",
       "10                                     5.6   \n",
       "11                                     5.6   \n",
       "12                                     5.6   \n",
       "13                                     5.6   \n",
       "14                                     5.6   \n",
       "15                                     5.6   \n",
       "16                                     5.6   \n",
       "17                                     5.6   \n",
       "18                                     5.6   \n",
       "19                                     5.6   \n",
       "20                                     5.6   \n",
       "21                                     5.6   \n",
       "22                                     5.6   \n",
       "23                                     5.6   \n",
       "24                                     5.6   \n",
       "25                                     5.6   \n",
       "26                                     5.6   \n",
       "27                                     5.6   \n",
       "28                                     5.6   \n",
       "29                                     5.6   \n",
       "30                                     5.6   \n",
       "31                                     5.6   \n",
       "32                                     5.6   \n",
       "33                                     5.6   \n",
       "34                                     5.6   \n",
       "35                                     5.6   \n",
       "36                                     5.6   \n",
       "37                                     5.6   \n",
       "38                                     5.6   \n",
       "39                                     5.6   \n",
       "40                                     5.6   \n",
       "41                                     5.6   \n",
       "42                                     5.6   \n",
       "43                                     5.6   \n",
       "44                                     5.6   \n",
       "45                                     5.6   \n",
       "46                                     5.6   \n",
       "47                                     5.6   \n",
       "48                                     5.6   \n",
       "49                                     2.0   \n",
       "50                                     2.0   \n",
       "51                                    15.0   \n",
       "52                                    14.7   \n",
       "53                                     1.1   \n",
       "54                                     3.9   \n",
       "55                                     3.9   \n",
       "\n",
       "   retention_coefficient_ph2.1_meek_aa647  \\\n",
       "0                                     8.0   \n",
       "1                                     8.0   \n",
       "2                                     8.0   \n",
       "3                                     8.0   \n",
       "4                                     8.0   \n",
       "5                                     8.0   \n",
       "6                                     8.0   \n",
       "7                                     8.0   \n",
       "8                                     8.0   \n",
       "9                                     8.0   \n",
       "10                                    8.0   \n",
       "11                                    8.0   \n",
       "12                                    8.0   \n",
       "13                                    8.0   \n",
       "14                                    8.0   \n",
       "15                                    8.0   \n",
       "16                                    8.0   \n",
       "17                                    8.0   \n",
       "18                                    8.0   \n",
       "19                                    8.0   \n",
       "20                                    8.0   \n",
       "21                                    8.0   \n",
       "22                                    8.0   \n",
       "23                                    8.0   \n",
       "24                                    8.0   \n",
       "25                                    8.0   \n",
       "26                                    8.0   \n",
       "27                                    8.0   \n",
       "28                                    8.0   \n",
       "29                                    8.0   \n",
       "30                                    8.0   \n",
       "31                                    8.0   \n",
       "32                                    8.0   \n",
       "33                                    8.0   \n",
       "34                                    8.0   \n",
       "35                                    8.0   \n",
       "36                                    8.0   \n",
       "37                                    8.0   \n",
       "38                                    8.0   \n",
       "39                                    8.0   \n",
       "40                                    8.0   \n",
       "41                                    8.0   \n",
       "42                                    8.0   \n",
       "43                                    8.0   \n",
       "44                                    8.0   \n",
       "45                                    8.0   \n",
       "46                                    8.0   \n",
       "47                                    8.0   \n",
       "48                                    8.0   \n",
       "49                                    0.8   \n",
       "50                                    0.8   \n",
       "51                                   10.0   \n",
       "52                                   13.9   \n",
       "53                                    1.5   \n",
       "54                                   -0.1   \n",
       "55                                   -0.1   \n",
       "\n",
       "   retention_coefficient_ph7.4_meek_aa647  \\\n",
       "0                                     6.1   \n",
       "1                                     6.1   \n",
       "2                                     6.1   \n",
       "3                                     6.1   \n",
       "4                                     6.1   \n",
       "5                                     6.1   \n",
       "6                                     6.1   \n",
       "7                                     6.1   \n",
       "8                                     6.1   \n",
       "9                                     6.1   \n",
       "10                                    6.1   \n",
       "11                                    6.1   \n",
       "12                                    6.1   \n",
       "13                                    6.1   \n",
       "14                                    6.1   \n",
       "15                                    6.1   \n",
       "16                                    6.1   \n",
       "17                                    6.1   \n",
       "18                                    6.1   \n",
       "19                                    6.1   \n",
       "20                                    6.1   \n",
       "21                                    6.1   \n",
       "22                                    6.1   \n",
       "23                                    6.1   \n",
       "24                                    6.1   \n",
       "25                                    6.1   \n",
       "26                                    6.1   \n",
       "27                                    6.1   \n",
       "28                                    6.1   \n",
       "29                                    6.1   \n",
       "30                                    6.1   \n",
       "31                                    6.1   \n",
       "32                                    6.1   \n",
       "33                                    6.1   \n",
       "34                                    6.1   \n",
       "35                                    6.1   \n",
       "36                                    6.1   \n",
       "37                                    6.1   \n",
       "38                                    6.1   \n",
       "39                                    6.1   \n",
       "40                                    6.1   \n",
       "41                                    6.1   \n",
       "42                                    6.1   \n",
       "43                                    6.1   \n",
       "44                                    6.1   \n",
       "45                                    6.1   \n",
       "46                                    6.1   \n",
       "47                                    6.1   \n",
       "48                                    6.1   \n",
       "49                                   -3.5   \n",
       "50                                   -3.5   \n",
       "51                                    8.8   \n",
       "52                                   13.2   \n",
       "53                                    2.7   \n",
       "54                                    0.5   \n",
       "55                                    0.5   \n",
       "\n",
       "   retention_coefficient_tfa_browne_aa647  total_beta_strand_lifson_aa647  \\\n",
       "0                                     5.1                            0.40   \n",
       "1                                     5.1                            0.40   \n",
       "2                                     5.1                            0.40   \n",
       "3                                     5.1                            0.40   \n",
       "4                                     5.1                            0.40   \n",
       "5                                     5.1                            0.40   \n",
       "6                                     5.1                            0.40   \n",
       "7                                     5.1                            0.40   \n",
       "8                                     5.1                            0.40   \n",
       "9                                     5.1                            0.40   \n",
       "10                                    5.1                            0.40   \n",
       "11                                    5.1                            0.40   \n",
       "12                                    5.1                            0.40   \n",
       "13                                    5.1                            0.40   \n",
       "14                                    5.1                            0.40   \n",
       "15                                    5.1                            0.40   \n",
       "16                                    5.1                            0.40   \n",
       "17                                    5.1                            0.40   \n",
       "18                                    5.1                            0.40   \n",
       "19                                    5.1                            0.40   \n",
       "20                                    5.1                            0.40   \n",
       "21                                    5.1                            0.40   \n",
       "22                                    5.1                            0.40   \n",
       "23                                    5.1                            0.40   \n",
       "24                                    5.1                            0.40   \n",
       "25                                    5.1                            0.40   \n",
       "26                                    5.1                            0.40   \n",
       "27                                    5.1                            0.40   \n",
       "28                                    5.1                            0.40   \n",
       "29                                    5.1                            0.40   \n",
       "30                                    5.1                            0.40   \n",
       "31                                    5.1                            0.40   \n",
       "32                                    5.1                            0.40   \n",
       "33                                    5.1                            0.40   \n",
       "34                                    5.1                            0.40   \n",
       "35                                    5.1                            0.40   \n",
       "36                                    5.1                            0.40   \n",
       "37                                    5.1                            0.40   \n",
       "38                                    5.1                            0.40   \n",
       "39                                    5.1                            0.40   \n",
       "40                                    5.1                            0.40   \n",
       "41                                    5.1                            0.40   \n",
       "42                                    5.1                            0.40   \n",
       "43                                    5.1                            0.40   \n",
       "44                                    5.1                            0.40   \n",
       "45                                    5.1                            0.40   \n",
       "46                                    5.1                            0.40   \n",
       "47                                    5.1                            0.40   \n",
       "48                                    5.1                            0.40   \n",
       "49                                   -2.1                            0.93   \n",
       "50                                   -2.1                            0.93   \n",
       "51                                   20.0                            1.30   \n",
       "52                                   19.2                            1.25   \n",
       "53                                    0.8                            1.12   \n",
       "54                                    7.3                            0.92   \n",
       "55                                    7.3                            0.92   \n",
       "\n",
       "    transmembrane_tendency_zhao_aa647  levy_propensity_aa647  l647  \n",
       "0                               -1.44                -0.1799  both  \n",
       "1                               -1.44                -0.1799  both  \n",
       "2                               -1.44                -0.1799  both  \n",
       "3                               -1.44                -0.1799  both  \n",
       "4                               -1.44                -0.1799  both  \n",
       "5                               -1.44                -0.1799  both  \n",
       "6                               -1.44                -0.1799  both  \n",
       "7                               -1.44                -0.1799  both  \n",
       "8                               -1.44                -0.1799  both  \n",
       "9                               -1.44                -0.1799  both  \n",
       "10                              -1.44                -0.1799  both  \n",
       "11                              -1.44                -0.1799  both  \n",
       "12                              -1.44                -0.1799  both  \n",
       "13                              -1.44                -0.1799  both  \n",
       "14                              -1.44                -0.1799  both  \n",
       "15                              -1.44                -0.1799  both  \n",
       "16                              -1.44                -0.1799  both  \n",
       "17                              -1.44                -0.1799  both  \n",
       "18                              -1.44                -0.1799  both  \n",
       "19                              -1.44                -0.1799  both  \n",
       "20                              -1.44                -0.1799  both  \n",
       "21                              -1.44                -0.1799  both  \n",
       "22                              -1.44                -0.1799  both  \n",
       "23                              -1.44                -0.1799  both  \n",
       "24                              -1.44                -0.1799  both  \n",
       "25                              -1.44                -0.1799  both  \n",
       "26                              -1.44                -0.1799  both  \n",
       "27                              -1.44                -0.1799  both  \n",
       "28                              -1.44                -0.1799  both  \n",
       "29                              -1.44                -0.1799  both  \n",
       "30                              -1.44                -0.1799  both  \n",
       "31                              -1.44                -0.1799  both  \n",
       "32                              -1.44                -0.1799  both  \n",
       "33                              -1.44                -0.1799  both  \n",
       "34                              -1.44                -0.1799  both  \n",
       "35                              -1.44                -0.1799  both  \n",
       "36                              -1.44                -0.1799  both  \n",
       "37                              -1.44                -0.1799  both  \n",
       "38                              -1.44                -0.1799  both  \n",
       "39                              -1.44                -0.1799  both  \n",
       "40                              -1.44                -0.1799  both  \n",
       "41                              -1.44                -0.1799  both  \n",
       "42                              -1.44                -0.1799  both  \n",
       "43                              -1.44                -0.1799  both  \n",
       "44                              -1.44                -0.1799  both  \n",
       "45                              -1.44                -0.1799  both  \n",
       "46                              -1.44                -0.1799  both  \n",
       "47                              -1.44                -0.1799  both  \n",
       "48                              -1.44                -0.1799  both  \n",
       "49                              -1.44                 0.1204  both  \n",
       "50                              -1.44                 0.1204  both  \n",
       "51                               1.82                 0.9138  both  \n",
       "52                               1.98                 1.2727  both  \n",
       "53                              -0.32                 0.1031  both  \n",
       "54                               0.38                 0.0062  both  \n",
       "55                               0.38                 0.0062  both  \n",
       "\n",
       "[56 rows x 547 columns]"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Merge dataframe with AAproperties\n",
    "Ortho_merged = pd.merge(left=Ortho_master, right=AA1, how='inner', indicator='l639', suffixes=(None, '_aa1'), on='aa639')\n",
    "\n",
    "for i in range(640,648):\n",
    "    AA = AAproperties.add_suffix(f'_aa{i}')\n",
    "    AA.rename(columns={f'aa_aa{i}': f'aa{i}'}, inplace=True)\n",
    "    Ortho_merged = pd.merge(left=Ortho_merged, right=AA, how='inner', indicator=f'l{i}', suffixes=(None, f'_aa{i}'),\n",
    "                  on=f'aa{i}')\n",
    "\n",
    "Ortho_merged"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "15bfe409-387a-46f0-8b37-4137db109e1a",
   "metadata": {},
   "outputs": [],
   "source": [
    "Ortho_merged[['species','ortho_homolog','mutation','aa_seq']\n",
    "             ].to_csv(f'{df_outpath}/{drug}_ML_{assay}_testing_set_hotspots.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "09f3eff2-22d0-4924-9bdd-1ef7935b57c7",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
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       "\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>alpha_helix_chou_aa639</th>\n",
       "      <th>alpha_helix_deleage_aa639</th>\n",
       "      <th>alpha_helix_levitt_aa639</th>\n",
       "      <th>aminoacid_composition_swissprot_bairoch_aa639</th>\n",
       "      <th>antiparallel_beta_strand_lifson_aa639</th>\n",
       "      <th>average_area_buried_folding_rose_aa639</th>\n",
       "      <th>average_flexibility_bhaskaran_aa639</th>\n",
       "      <th>average_surrounding_hydrophobicity_manavalan_aa639</th>\n",
       "      <th>beta_sheet_chou_aa639</th>\n",
       "      <th>beta_sheet_deleage_aa639</th>\n",
       "      <th>...</th>\n",
       "      <th>recognition_factors_aa647</th>\n",
       "      <th>refractivity_aa647</th>\n",
       "      <th>relative_mutability_ala100_dayhoff_aa647</th>\n",
       "      <th>retention_coefficient_hfba_browne_aa647</th>\n",
       "      <th>retention_coefficient_ph2.1_meek_aa647</th>\n",
       "      <th>retention_coefficient_ph7.4_meek_aa647</th>\n",
       "      <th>retention_coefficient_tfa_browne_aa647</th>\n",
       "      <th>total_beta_strand_lifson_aa647</th>\n",
       "      <th>transmembrane_tendency_zhao_aa647</th>\n",
       "      <th>levy_propensity_aa647</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>1.08</td>\n",
       "      <td>1.003</td>\n",
       "      <td>0.97</td>\n",
       "      <td>5.96</td>\n",
       "      <td>1.54</td>\n",
       "      <td>158.0</td>\n",
       "      <td>0.46</td>\n",
       "      <td>15.67</td>\n",
       "      <td>1.60</td>\n",
       "      <td>1.799</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>1.21</td>\n",
       "      <td>1.236</td>\n",
       "      <td>1.30</td>\n",
       "      <td>9.66</td>\n",
       "      <td>1.26</td>\n",
       "      <td>164.1</td>\n",
       "      <td>0.37</td>\n",
       "      <td>14.90</td>\n",
       "      <td>1.30</td>\n",
       "      <td>1.261</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.739</td>\n",
       "      <td>0.82</td>\n",
       "      <td>6.56</td>\n",
       "      <td>0.87</td>\n",
       "      <td>85.6</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.23</td>\n",
       "      <td>0.75</td>\n",
       "      <td>0.928</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.739</td>\n",
       "      <td>0.82</td>\n",
       "      <td>6.56</td>\n",
       "      <td>0.87</td>\n",
       "      <td>85.6</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.23</td>\n",
       "      <td>0.75</td>\n",
       "      <td>0.928</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.739</td>\n",
       "      <td>0.82</td>\n",
       "      <td>6.56</td>\n",
       "      <td>0.87</td>\n",
       "      <td>85.6</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.23</td>\n",
       "      <td>0.75</td>\n",
       "      <td>0.928</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.966</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.37</td>\n",
       "      <td>1.24</td>\n",
       "      <td>132.3</td>\n",
       "      <td>0.35</td>\n",
       "      <td>14.63</td>\n",
       "      <td>1.19</td>\n",
       "      <td>1.191</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.787</td>\n",
       "      <td>0.72</td>\n",
       "      <td>2.92</td>\n",
       "      <td>1.68</td>\n",
       "      <td>177.7</td>\n",
       "      <td>0.42</td>\n",
       "      <td>13.42</td>\n",
       "      <td>1.47</td>\n",
       "      <td>1.266</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.787</td>\n",
       "      <td>0.72</td>\n",
       "      <td>2.92</td>\n",
       "      <td>1.68</td>\n",
       "      <td>177.7</td>\n",
       "      <td>0.42</td>\n",
       "      <td>13.42</td>\n",
       "      <td>1.47</td>\n",
       "      <td>1.266</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>1.21</td>\n",
       "      <td>1.236</td>\n",
       "      <td>1.30</td>\n",
       "      <td>9.66</td>\n",
       "      <td>1.26</td>\n",
       "      <td>164.1</td>\n",
       "      <td>0.37</td>\n",
       "      <td>14.90</td>\n",
       "      <td>1.30</td>\n",
       "      <td>1.261</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.739</td>\n",
       "      <td>0.82</td>\n",
       "      <td>6.56</td>\n",
       "      <td>0.87</td>\n",
       "      <td>85.6</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.23</td>\n",
       "      <td>0.75</td>\n",
       "      <td>0.928</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.739</td>\n",
       "      <td>0.82</td>\n",
       "      <td>6.56</td>\n",
       "      <td>0.87</td>\n",
       "      <td>85.6</td>\n",
       "      <td>0.51</td>\n",
       "      <td>11.23</td>\n",
       "      <td>0.75</td>\n",
       "      <td>0.928</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.787</td>\n",
       "      <td>0.72</td>\n",
       "      <td>2.92</td>\n",
       "      <td>1.68</td>\n",
       "      <td>177.7</td>\n",
       "      <td>0.42</td>\n",
       "      <td>13.42</td>\n",
       "      <td>1.47</td>\n",
       "      <td>1.266</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.787</td>\n",
       "      <td>0.72</td>\n",
       "      <td>2.92</td>\n",
       "      <td>1.68</td>\n",
       "      <td>177.7</td>\n",
       "      <td>0.42</td>\n",
       "      <td>13.42</td>\n",
       "      <td>1.47</td>\n",
       "      <td>1.266</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>1.06</td>\n",
       "      <td>0.990</td>\n",
       "      <td>0.91</td>\n",
       "      <td>6.87</td>\n",
       "      <td>1.53</td>\n",
       "      <td>141.0</td>\n",
       "      <td>0.39</td>\n",
       "      <td>15.71</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.965</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.966</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.37</td>\n",
       "      <td>1.24</td>\n",
       "      <td>132.3</td>\n",
       "      <td>0.35</td>\n",
       "      <td>14.63</td>\n",
       "      <td>1.19</td>\n",
       "      <td>1.191</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>91</td>\n",
       "      <td>10.93</td>\n",
       "      <td>56</td>\n",
       "      <td>5.6</td>\n",
       "      <td>8.0</td>\n",
       "      <td>6.1</td>\n",
       "      <td>5.1</td>\n",
       "      <td>0.40</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>-0.1799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>84</td>\n",
       "      <td>21.81</td>\n",
       "      <td>66</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-3.5</td>\n",
       "      <td>-2.1</td>\n",
       "      <td>0.93</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>0.1204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>84</td>\n",
       "      <td>21.81</td>\n",
       "      <td>66</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.8</td>\n",
       "      <td>-3.5</td>\n",
       "      <td>-2.1</td>\n",
       "      <td>0.93</td>\n",
       "      <td>-1.44</td>\n",
       "      <td>0.1204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>85</td>\n",
       "      <td>18.78</td>\n",
       "      <td>40</td>\n",
       "      <td>15.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>8.8</td>\n",
       "      <td>20.0</td>\n",
       "      <td>1.30</td>\n",
       "      <td>1.82</td>\n",
       "      <td>0.9138</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>81</td>\n",
       "      <td>29.40</td>\n",
       "      <td>41</td>\n",
       "      <td>14.7</td>\n",
       "      <td>13.9</td>\n",
       "      <td>13.2</td>\n",
       "      <td>19.2</td>\n",
       "      <td>1.25</td>\n",
       "      <td>1.98</td>\n",
       "      <td>1.2727</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>93</td>\n",
       "      <td>11.01</td>\n",
       "      <td>97</td>\n",
       "      <td>1.1</td>\n",
       "      <td>1.5</td>\n",
       "      <td>2.7</td>\n",
       "      <td>0.8</td>\n",
       "      <td>1.12</td>\n",
       "      <td>-0.32</td>\n",
       "      <td>0.1031</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>78</td>\n",
       "      <td>4.34</td>\n",
       "      <td>100</td>\n",
       "      <td>3.9</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>0.5</td>\n",
       "      <td>7.3</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.0062</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>1.13</td>\n",
       "      <td>1.195</td>\n",
       "      <td>1.07</td>\n",
       "      <td>3.86</td>\n",
       "      <td>1.23</td>\n",
       "      <td>194.1</td>\n",
       "      <td>0.31</td>\n",
       "      <td>14.00</td>\n",
       "      <td>1.38</td>\n",
       "      <td>1.393</td>\n",
       "      <td>...</td>\n",
       "      <td>78</td>\n",
       "      <td>4.34</td>\n",
       "      <td>100</td>\n",
       "      <td>3.9</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>0.5</td>\n",
       "      <td>7.3</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.0062</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>56 rows × 522 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    alpha_helix_chou_aa639  alpha_helix_deleage_aa639  \\\n",
       "0                     1.13                      1.195   \n",
       "1                     1.13                      1.195   \n",
       "2                     1.13                      1.195   \n",
       "3                     1.13                      1.195   \n",
       "4                     1.08                      1.003   \n",
       "5                     1.21                      1.236   \n",
       "6                     0.77                      0.739   \n",
       "7                     0.77                      0.739   \n",
       "8                     0.77                      0.739   \n",
       "9                     0.70                      0.966   \n",
       "10                    0.69                      0.787   \n",
       "11                    0.69                      0.787   \n",
       "12                    1.21                      1.236   \n",
       "13                    0.77                      0.739   \n",
       "14                    0.77                      0.739   \n",
       "15                    0.69                      0.787   \n",
       "16                    0.69                      0.787   \n",
       "17                    1.06                      0.990   \n",
       "18                    1.13                      1.195   \n",
       "19                    1.13                      1.195   \n",
       "20                    1.13                      1.195   \n",
       "21                    1.13                      1.195   \n",
       "22                    1.13                      1.195   \n",
       "23                    1.13                      1.195   \n",
       "24                    1.13                      1.195   \n",
       "25                    1.13                      1.195   \n",
       "26                    1.13                      1.195   \n",
       "27                    1.13                      1.195   \n",
       "28                    1.13                      1.195   \n",
       "29                    1.13                      1.195   \n",
       "30                    1.13                      1.195   \n",
       "31                    1.13                      1.195   \n",
       "32                    1.13                      1.195   \n",
       "33                    1.13                      1.195   \n",
       "34                    0.70                      0.966   \n",
       "35                    1.13                      1.195   \n",
       "36                    1.13                      1.195   \n",
       "37                    1.13                      1.195   \n",
       "38                    1.13                      1.195   \n",
       "39                    1.13                      1.195   \n",
       "40                    1.13                      1.195   \n",
       "41                    1.13                      1.195   \n",
       "42                    1.13                      1.195   \n",
       "43                    1.13                      1.195   \n",
       "44                    1.13                      1.195   \n",
       "45                    1.13                      1.195   \n",
       "46                    1.13                      1.195   \n",
       "47                    1.13                      1.195   \n",
       "48                    1.13                      1.195   \n",
       "49                    1.13                      1.195   \n",
       "50                    1.13                      1.195   \n",
       "51                    1.13                      1.195   \n",
       "52                    1.13                      1.195   \n",
       "53                    1.13                      1.195   \n",
       "54                    1.13                      1.195   \n",
       "55                    1.13                      1.195   \n",
       "\n",
       "    alpha_helix_levitt_aa639  aminoacid_composition_swissprot_bairoch_aa639  \\\n",
       "0                       1.07                                           3.86   \n",
       "1                       1.07                                           3.86   \n",
       "2                       1.07                                           3.86   \n",
       "3                       1.07                                           3.86   \n",
       "4                       0.97                                           5.96   \n",
       "5                       1.30                                           9.66   \n",
       "6                       0.82                                           6.56   \n",
       "7                       0.82                                           6.56   \n",
       "8                       0.82                                           6.56   \n",
       "9                       1.11                                           1.37   \n",
       "10                      0.72                                           2.92   \n",
       "11                      0.72                                           2.92   \n",
       "12                      1.30                                           9.66   \n",
       "13                      0.82                                           6.56   \n",
       "14                      0.82                                           6.56   \n",
       "15                      0.72                                           2.92   \n",
       "16                      0.72                                           2.92   \n",
       "17                      0.91                                           6.87   \n",
       "18                      1.07                                           3.86   \n",
       "19                      1.07                                           3.86   \n",
       "20                      1.07                                           3.86   \n",
       "21                      1.07                                           3.86   \n",
       "22                      1.07                                           3.86   \n",
       "23                      1.07                                           3.86   \n",
       "24                      1.07                                           3.86   \n",
       "25                      1.07                                           3.86   \n",
       "26                      1.07                                           3.86   \n",
       "27                      1.07                                           3.86   \n",
       "28                      1.07                                           3.86   \n",
       "29                      1.07                                           3.86   \n",
       "30                      1.07                                           3.86   \n",
       "31                      1.07                                           3.86   \n",
       "32                      1.07                                           3.86   \n",
       "33                      1.07                                           3.86   \n",
       "34                      1.11                                           1.37   \n",
       "35                      1.07                                           3.86   \n",
       "36                      1.07                                           3.86   \n",
       "37                      1.07                                           3.86   \n",
       "38                      1.07                                           3.86   \n",
       "39                      1.07                                           3.86   \n",
       "40                      1.07                                           3.86   \n",
       "41                      1.07                                           3.86   \n",
       "42                      1.07                                           3.86   \n",
       "43                      1.07                                           3.86   \n",
       "44                      1.07                                           3.86   \n",
       "45                      1.07                                           3.86   \n",
       "46                      1.07                                           3.86   \n",
       "47                      1.07                                           3.86   \n",
       "48                      1.07                                           3.86   \n",
       "49                      1.07                                           3.86   \n",
       "50                      1.07                                           3.86   \n",
       "51                      1.07                                           3.86   \n",
       "52                      1.07                                           3.86   \n",
       "53                      1.07                                           3.86   \n",
       "54                      1.07                                           3.86   \n",
       "55                      1.07                                           3.86   \n",
       "\n",
       "    antiparallel_beta_strand_lifson_aa639  \\\n",
       "0                                    1.23   \n",
       "1                                    1.23   \n",
       "2                                    1.23   \n",
       "3                                    1.23   \n",
       "4                                    1.54   \n",
       "5                                    1.26   \n",
       "6                                    0.87   \n",
       "7                                    0.87   \n",
       "8                                    0.87   \n",
       "9                                    1.24   \n",
       "10                                   1.68   \n",
       "11                                   1.68   \n",
       "12                                   1.26   \n",
       "13                                   0.87   \n",
       "14                                   0.87   \n",
       "15                                   1.68   \n",
       "16                                   1.68   \n",
       "17                                   1.53   \n",
       "18                                   1.23   \n",
       "19                                   1.23   \n",
       "20                                   1.23   \n",
       "21                                   1.23   \n",
       "22                                   1.23   \n",
       "23                                   1.23   \n",
       "24                                   1.23   \n",
       "25                                   1.23   \n",
       "26                                   1.23   \n",
       "27                                   1.23   \n",
       "28                                   1.23   \n",
       "29                                   1.23   \n",
       "30                                   1.23   \n",
       "31                                   1.23   \n",
       "32                                   1.23   \n",
       "33                                   1.23   \n",
       "34                                   1.24   \n",
       "35                                   1.23   \n",
       "36                                   1.23   \n",
       "37                                   1.23   \n",
       "38                                   1.23   \n",
       "39                                   1.23   \n",
       "40                                   1.23   \n",
       "41                                   1.23   \n",
       "42                                   1.23   \n",
       "43                                   1.23   \n",
       "44                                   1.23   \n",
       "45                                   1.23   \n",
       "46                                   1.23   \n",
       "47                                   1.23   \n",
       "48                                   1.23   \n",
       "49                                   1.23   \n",
       "50                                   1.23   \n",
       "51                                   1.23   \n",
       "52                                   1.23   \n",
       "53                                   1.23   \n",
       "54                                   1.23   \n",
       "55                                   1.23   \n",
       "\n",
       "    average_area_buried_folding_rose_aa639  \\\n",
       "0                                    194.1   \n",
       "1                                    194.1   \n",
       "2                                    194.1   \n",
       "3                                    194.1   \n",
       "4                                    158.0   \n",
       "5                                    164.1   \n",
       "6                                     85.6   \n",
       "7                                     85.6   \n",
       "8                                     85.6   \n",
       "9                                    132.3   \n",
       "10                                   177.7   \n",
       "11                                   177.7   \n",
       "12                                   164.1   \n",
       "13                                    85.6   \n",
       "14                                    85.6   \n",
       "15                                   177.7   \n",
       "16                                   177.7   \n",
       "17                                   141.0   \n",
       "18                                   194.1   \n",
       "19                                   194.1   \n",
       "20                                   194.1   \n",
       "21                                   194.1   \n",
       "22                                   194.1   \n",
       "23                                   194.1   \n",
       "24                                   194.1   \n",
       "25                                   194.1   \n",
       "26                                   194.1   \n",
       "27                                   194.1   \n",
       "28                                   194.1   \n",
       "29                                   194.1   \n",
       "30                                   194.1   \n",
       "31                                   194.1   \n",
       "32                                   194.1   \n",
       "33                                   194.1   \n",
       "34                                   132.3   \n",
       "35                                   194.1   \n",
       "36                                   194.1   \n",
       "37                                   194.1   \n",
       "38                                   194.1   \n",
       "39                                   194.1   \n",
       "40                                   194.1   \n",
       "41                                   194.1   \n",
       "42                                   194.1   \n",
       "43                                   194.1   \n",
       "44                                   194.1   \n",
       "45                                   194.1   \n",
       "46                                   194.1   \n",
       "47                                   194.1   \n",
       "48                                   194.1   \n",
       "49                                   194.1   \n",
       "50                                   194.1   \n",
       "51                                   194.1   \n",
       "52                                   194.1   \n",
       "53                                   194.1   \n",
       "54                                   194.1   \n",
       "55                                   194.1   \n",
       "\n",
       "    average_flexibility_bhaskaran_aa639  \\\n",
       "0                                  0.31   \n",
       "1                                  0.31   \n",
       "2                                  0.31   \n",
       "3                                  0.31   \n",
       "4                                  0.46   \n",
       "5                                  0.37   \n",
       "6                                  0.51   \n",
       "7                                  0.51   \n",
       "8                                  0.51   \n",
       "9                                  0.35   \n",
       "10                                 0.42   \n",
       "11                                 0.42   \n",
       "12                                 0.37   \n",
       "13                                 0.51   \n",
       "14                                 0.51   \n",
       "15                                 0.42   \n",
       "16                                 0.42   \n",
       "17                                 0.39   \n",
       "18                                 0.31   \n",
       "19                                 0.31   \n",
       "20                                 0.31   \n",
       "21                                 0.31   \n",
       "22                                 0.31   \n",
       "23                                 0.31   \n",
       "24                                 0.31   \n",
       "25                                 0.31   \n",
       "26                                 0.31   \n",
       "27                                 0.31   \n",
       "28                                 0.31   \n",
       "29                                 0.31   \n",
       "30                                 0.31   \n",
       "31                                 0.31   \n",
       "32                                 0.31   \n",
       "33                                 0.31   \n",
       "34                                 0.35   \n",
       "35                                 0.31   \n",
       "36                                 0.31   \n",
       "37                                 0.31   \n",
       "38                                 0.31   \n",
       "39                                 0.31   \n",
       "40                                 0.31   \n",
       "41                                 0.31   \n",
       "42                                 0.31   \n",
       "43                                 0.31   \n",
       "44                                 0.31   \n",
       "45                                 0.31   \n",
       "46                                 0.31   \n",
       "47                                 0.31   \n",
       "48                                 0.31   \n",
       "49                                 0.31   \n",
       "50                                 0.31   \n",
       "51                                 0.31   \n",
       "52                                 0.31   \n",
       "53                                 0.31   \n",
       "54                                 0.31   \n",
       "55                                 0.31   \n",
       "\n",
       "    average_surrounding_hydrophobicity_manavalan_aa639  beta_sheet_chou_aa639  \\\n",
       "0                                               14.00                    1.38   \n",
       "1                                               14.00                    1.38   \n",
       "2                                               14.00                    1.38   \n",
       "3                                               14.00                    1.38   \n",
       "4                                               15.67                    1.60   \n",
       "5                                               14.90                    1.30   \n",
       "6                                               11.23                    0.75   \n",
       "7                                               11.23                    0.75   \n",
       "8                                               11.23                    0.75   \n",
       "9                                               14.63                    1.19   \n",
       "10                                              13.42                    1.47   \n",
       "11                                              13.42                    1.47   \n",
       "12                                              14.90                    1.30   \n",
       "13                                              11.23                    0.75   \n",
       "14                                              11.23                    0.75   \n",
       "15                                              13.42                    1.47   \n",
       "16                                              13.42                    1.47   \n",
       "17                                              15.71                    1.70   \n",
       "18                                              14.00                    1.38   \n",
       "19                                              14.00                    1.38   \n",
       "20                                              14.00                    1.38   \n",
       "21                                              14.00                    1.38   \n",
       "22                                              14.00                    1.38   \n",
       "23                                              14.00                    1.38   \n",
       "24                                              14.00                    1.38   \n",
       "25                                              14.00                    1.38   \n",
       "26                                              14.00                    1.38   \n",
       "27                                              14.00                    1.38   \n",
       "28                                              14.00                    1.38   \n",
       "29                                              14.00                    1.38   \n",
       "30                                              14.00                    1.38   \n",
       "31                                              14.00                    1.38   \n",
       "32                                              14.00                    1.38   \n",
       "33                                              14.00                    1.38   \n",
       "34                                              14.63                    1.19   \n",
       "35                                              14.00                    1.38   \n",
       "36                                              14.00                    1.38   \n",
       "37                                              14.00                    1.38   \n",
       "38                                              14.00                    1.38   \n",
       "39                                              14.00                    1.38   \n",
       "40                                              14.00                    1.38   \n",
       "41                                              14.00                    1.38   \n",
       "42                                              14.00                    1.38   \n",
       "43                                              14.00                    1.38   \n",
       "44                                              14.00                    1.38   \n",
       "45                                              14.00                    1.38   \n",
       "46                                              14.00                    1.38   \n",
       "47                                              14.00                    1.38   \n",
       "48                                              14.00                    1.38   \n",
       "49                                              14.00                    1.38   \n",
       "50                                              14.00                    1.38   \n",
       "51                                              14.00                    1.38   \n",
       "52                                              14.00                    1.38   \n",
       "53                                              14.00                    1.38   \n",
       "54                                              14.00                    1.38   \n",
       "55                                              14.00                    1.38   \n",
       "\n",
       "    beta_sheet_deleage_aa639  ...  recognition_factors_aa647  \\\n",
       "0                      1.393  ...                         91   \n",
       "1                      1.393  ...                         91   \n",
       "2                      1.393  ...                         91   \n",
       "3                      1.393  ...                         91   \n",
       "4                      1.799  ...                         91   \n",
       "5                      1.261  ...                         91   \n",
       "6                      0.928  ...                         91   \n",
       "7                      0.928  ...                         91   \n",
       "8                      0.928  ...                         91   \n",
       "9                      1.191  ...                         91   \n",
       "10                     1.266  ...                         91   \n",
       "11                     1.266  ...                         91   \n",
       "12                     1.261  ...                         91   \n",
       "13                     0.928  ...                         91   \n",
       "14                     0.928  ...                         91   \n",
       "15                     1.266  ...                         91   \n",
       "16                     1.266  ...                         91   \n",
       "17                     1.965  ...                         91   \n",
       "18                     1.393  ...                         91   \n",
       "19                     1.393  ...                         91   \n",
       "20                     1.393  ...                         91   \n",
       "21                     1.393  ...                         91   \n",
       "22                     1.393  ...                         91   \n",
       "23                     1.393  ...                         91   \n",
       "24                     1.393  ...                         91   \n",
       "25                     1.393  ...                         91   \n",
       "26                     1.393  ...                         91   \n",
       "27                     1.393  ...                         91   \n",
       "28                     1.393  ...                         91   \n",
       "29                     1.393  ...                         91   \n",
       "30                     1.393  ...                         91   \n",
       "31                     1.393  ...                         91   \n",
       "32                     1.393  ...                         91   \n",
       "33                     1.393  ...                         91   \n",
       "34                     1.191  ...                         91   \n",
       "35                     1.393  ...                         91   \n",
       "36                     1.393  ...                         91   \n",
       "37                     1.393  ...                         91   \n",
       "38                     1.393  ...                         91   \n",
       "39                     1.393  ...                         91   \n",
       "40                     1.393  ...                         91   \n",
       "41                     1.393  ...                         91   \n",
       "42                     1.393  ...                         91   \n",
       "43                     1.393  ...                         91   \n",
       "44                     1.393  ...                         91   \n",
       "45                     1.393  ...                         91   \n",
       "46                     1.393  ...                         91   \n",
       "47                     1.393  ...                         91   \n",
       "48                     1.393  ...                         91   \n",
       "49                     1.393  ...                         84   \n",
       "50                     1.393  ...                         84   \n",
       "51                     1.393  ...                         85   \n",
       "52                     1.393  ...                         81   \n",
       "53                     1.393  ...                         93   \n",
       "54                     1.393  ...                         78   \n",
       "55                     1.393  ...                         78   \n",
       "\n",
       "    refractivity_aa647  relative_mutability_ala100_dayhoff_aa647  \\\n",
       "0                10.93                                        56   \n",
       "1                10.93                                        56   \n",
       "2                10.93                                        56   \n",
       "3                10.93                                        56   \n",
       "4                10.93                                        56   \n",
       "5                10.93                                        56   \n",
       "6                10.93                                        56   \n",
       "7                10.93                                        56   \n",
       "8                10.93                                        56   \n",
       "9                10.93                                        56   \n",
       "10               10.93                                        56   \n",
       "11               10.93                                        56   \n",
       "12               10.93                                        56   \n",
       "13               10.93                                        56   \n",
       "14               10.93                                        56   \n",
       "15               10.93                                        56   \n",
       "16               10.93                                        56   \n",
       "17               10.93                                        56   \n",
       "18               10.93                                        56   \n",
       "19               10.93                                        56   \n",
       "20               10.93                                        56   \n",
       "21               10.93                                        56   \n",
       "22               10.93                                        56   \n",
       "23               10.93                                        56   \n",
       "24               10.93                                        56   \n",
       "25               10.93                                        56   \n",
       "26               10.93                                        56   \n",
       "27               10.93                                        56   \n",
       "28               10.93                                        56   \n",
       "29               10.93                                        56   \n",
       "30               10.93                                        56   \n",
       "31               10.93                                        56   \n",
       "32               10.93                                        56   \n",
       "33               10.93                                        56   \n",
       "34               10.93                                        56   \n",
       "35               10.93                                        56   \n",
       "36               10.93                                        56   \n",
       "37               10.93                                        56   \n",
       "38               10.93                                        56   \n",
       "39               10.93                                        56   \n",
       "40               10.93                                        56   \n",
       "41               10.93                                        56   \n",
       "42               10.93                                        56   \n",
       "43               10.93                                        56   \n",
       "44               10.93                                        56   \n",
       "45               10.93                                        56   \n",
       "46               10.93                                        56   \n",
       "47               10.93                                        56   \n",
       "48               10.93                                        56   \n",
       "49               21.81                                        66   \n",
       "50               21.81                                        66   \n",
       "51               18.78                                        40   \n",
       "52               29.40                                        41   \n",
       "53               11.01                                        97   \n",
       "54                4.34                                       100   \n",
       "55                4.34                                       100   \n",
       "\n",
       "    retention_coefficient_hfba_browne_aa647  \\\n",
       "0                                       5.6   \n",
       "1                                       5.6   \n",
       "2                                       5.6   \n",
       "3                                       5.6   \n",
       "4                                       5.6   \n",
       "5                                       5.6   \n",
       "6                                       5.6   \n",
       "7                                       5.6   \n",
       "8                                       5.6   \n",
       "9                                       5.6   \n",
       "10                                      5.6   \n",
       "11                                      5.6   \n",
       "12                                      5.6   \n",
       "13                                      5.6   \n",
       "14                                      5.6   \n",
       "15                                      5.6   \n",
       "16                                      5.6   \n",
       "17                                      5.6   \n",
       "18                                      5.6   \n",
       "19                                      5.6   \n",
       "20                                      5.6   \n",
       "21                                      5.6   \n",
       "22                                      5.6   \n",
       "23                                      5.6   \n",
       "24                                      5.6   \n",
       "25                                      5.6   \n",
       "26                                      5.6   \n",
       "27                                      5.6   \n",
       "28                                      5.6   \n",
       "29                                      5.6   \n",
       "30                                      5.6   \n",
       "31                                      5.6   \n",
       "32                                      5.6   \n",
       "33                                      5.6   \n",
       "34                                      5.6   \n",
       "35                                      5.6   \n",
       "36                                      5.6   \n",
       "37                                      5.6   \n",
       "38                                      5.6   \n",
       "39                                      5.6   \n",
       "40                                      5.6   \n",
       "41                                      5.6   \n",
       "42                                      5.6   \n",
       "43                                      5.6   \n",
       "44                                      5.6   \n",
       "45                                      5.6   \n",
       "46                                      5.6   \n",
       "47                                      5.6   \n",
       "48                                      5.6   \n",
       "49                                      2.0   \n",
       "50                                      2.0   \n",
       "51                                     15.0   \n",
       "52                                     14.7   \n",
       "53                                      1.1   \n",
       "54                                      3.9   \n",
       "55                                      3.9   \n",
       "\n",
       "    retention_coefficient_ph2.1_meek_aa647  \\\n",
       "0                                      8.0   \n",
       "1                                      8.0   \n",
       "2                                      8.0   \n",
       "3                                      8.0   \n",
       "4                                      8.0   \n",
       "5                                      8.0   \n",
       "6                                      8.0   \n",
       "7                                      8.0   \n",
       "8                                      8.0   \n",
       "9                                      8.0   \n",
       "10                                     8.0   \n",
       "11                                     8.0   \n",
       "12                                     8.0   \n",
       "13                                     8.0   \n",
       "14                                     8.0   \n",
       "15                                     8.0   \n",
       "16                                     8.0   \n",
       "17                                     8.0   \n",
       "18                                     8.0   \n",
       "19                                     8.0   \n",
       "20                                     8.0   \n",
       "21                                     8.0   \n",
       "22                                     8.0   \n",
       "23                                     8.0   \n",
       "24                                     8.0   \n",
       "25                                     8.0   \n",
       "26                                     8.0   \n",
       "27                                     8.0   \n",
       "28                                     8.0   \n",
       "29                                     8.0   \n",
       "30                                     8.0   \n",
       "31                                     8.0   \n",
       "32                                     8.0   \n",
       "33                                     8.0   \n",
       "34                                     8.0   \n",
       "35                                     8.0   \n",
       "36                                     8.0   \n",
       "37                                     8.0   \n",
       "38                                     8.0   \n",
       "39                                     8.0   \n",
       "40                                     8.0   \n",
       "41                                     8.0   \n",
       "42                                     8.0   \n",
       "43                                     8.0   \n",
       "44                                     8.0   \n",
       "45                                     8.0   \n",
       "46                                     8.0   \n",
       "47                                     8.0   \n",
       "48                                     8.0   \n",
       "49                                     0.8   \n",
       "50                                     0.8   \n",
       "51                                    10.0   \n",
       "52                                    13.9   \n",
       "53                                     1.5   \n",
       "54                                    -0.1   \n",
       "55                                    -0.1   \n",
       "\n",
       "    retention_coefficient_ph7.4_meek_aa647  \\\n",
       "0                                      6.1   \n",
       "1                                      6.1   \n",
       "2                                      6.1   \n",
       "3                                      6.1   \n",
       "4                                      6.1   \n",
       "5                                      6.1   \n",
       "6                                      6.1   \n",
       "7                                      6.1   \n",
       "8                                      6.1   \n",
       "9                                      6.1   \n",
       "10                                     6.1   \n",
       "11                                     6.1   \n",
       "12                                     6.1   \n",
       "13                                     6.1   \n",
       "14                                     6.1   \n",
       "15                                     6.1   \n",
       "16                                     6.1   \n",
       "17                                     6.1   \n",
       "18                                     6.1   \n",
       "19                                     6.1   \n",
       "20                                     6.1   \n",
       "21                                     6.1   \n",
       "22                                     6.1   \n",
       "23                                     6.1   \n",
       "24                                     6.1   \n",
       "25                                     6.1   \n",
       "26                                     6.1   \n",
       "27                                     6.1   \n",
       "28                                     6.1   \n",
       "29                                     6.1   \n",
       "30                                     6.1   \n",
       "31                                     6.1   \n",
       "32                                     6.1   \n",
       "33                                     6.1   \n",
       "34                                     6.1   \n",
       "35                                     6.1   \n",
       "36                                     6.1   \n",
       "37                                     6.1   \n",
       "38                                     6.1   \n",
       "39                                     6.1   \n",
       "40                                     6.1   \n",
       "41                                     6.1   \n",
       "42                                     6.1   \n",
       "43                                     6.1   \n",
       "44                                     6.1   \n",
       "45                                     6.1   \n",
       "46                                     6.1   \n",
       "47                                     6.1   \n",
       "48                                     6.1   \n",
       "49                                    -3.5   \n",
       "50                                    -3.5   \n",
       "51                                     8.8   \n",
       "52                                    13.2   \n",
       "53                                     2.7   \n",
       "54                                     0.5   \n",
       "55                                     0.5   \n",
       "\n",
       "    retention_coefficient_tfa_browne_aa647  total_beta_strand_lifson_aa647  \\\n",
       "0                                      5.1                            0.40   \n",
       "1                                      5.1                            0.40   \n",
       "2                                      5.1                            0.40   \n",
       "3                                      5.1                            0.40   \n",
       "4                                      5.1                            0.40   \n",
       "5                                      5.1                            0.40   \n",
       "6                                      5.1                            0.40   \n",
       "7                                      5.1                            0.40   \n",
       "8                                      5.1                            0.40   \n",
       "9                                      5.1                            0.40   \n",
       "10                                     5.1                            0.40   \n",
       "11                                     5.1                            0.40   \n",
       "12                                     5.1                            0.40   \n",
       "13                                     5.1                            0.40   \n",
       "14                                     5.1                            0.40   \n",
       "15                                     5.1                            0.40   \n",
       "16                                     5.1                            0.40   \n",
       "17                                     5.1                            0.40   \n",
       "18                                     5.1                            0.40   \n",
       "19                                     5.1                            0.40   \n",
       "20                                     5.1                            0.40   \n",
       "21                                     5.1                            0.40   \n",
       "22                                     5.1                            0.40   \n",
       "23                                     5.1                            0.40   \n",
       "24                                     5.1                            0.40   \n",
       "25                                     5.1                            0.40   \n",
       "26                                     5.1                            0.40   \n",
       "27                                     5.1                            0.40   \n",
       "28                                     5.1                            0.40   \n",
       "29                                     5.1                            0.40   \n",
       "30                                     5.1                            0.40   \n",
       "31                                     5.1                            0.40   \n",
       "32                                     5.1                            0.40   \n",
       "33                                     5.1                            0.40   \n",
       "34                                     5.1                            0.40   \n",
       "35                                     5.1                            0.40   \n",
       "36                                     5.1                            0.40   \n",
       "37                                     5.1                            0.40   \n",
       "38                                     5.1                            0.40   \n",
       "39                                     5.1                            0.40   \n",
       "40                                     5.1                            0.40   \n",
       "41                                     5.1                            0.40   \n",
       "42                                     5.1                            0.40   \n",
       "43                                     5.1                            0.40   \n",
       "44                                     5.1                            0.40   \n",
       "45                                     5.1                            0.40   \n",
       "46                                     5.1                            0.40   \n",
       "47                                     5.1                            0.40   \n",
       "48                                     5.1                            0.40   \n",
       "49                                    -2.1                            0.93   \n",
       "50                                    -2.1                            0.93   \n",
       "51                                    20.0                            1.30   \n",
       "52                                    19.2                            1.25   \n",
       "53                                     0.8                            1.12   \n",
       "54                                     7.3                            0.92   \n",
       "55                                     7.3                            0.92   \n",
       "\n",
       "    transmembrane_tendency_zhao_aa647  levy_propensity_aa647  \n",
       "0                               -1.44                -0.1799  \n",
       "1                               -1.44                -0.1799  \n",
       "2                               -1.44                -0.1799  \n",
       "3                               -1.44                -0.1799  \n",
       "4                               -1.44                -0.1799  \n",
       "5                               -1.44                -0.1799  \n",
       "6                               -1.44                -0.1799  \n",
       "7                               -1.44                -0.1799  \n",
       "8                               -1.44                -0.1799  \n",
       "9                               -1.44                -0.1799  \n",
       "10                              -1.44                -0.1799  \n",
       "11                              -1.44                -0.1799  \n",
       "12                              -1.44                -0.1799  \n",
       "13                              -1.44                -0.1799  \n",
       "14                              -1.44                -0.1799  \n",
       "15                              -1.44                -0.1799  \n",
       "16                              -1.44                -0.1799  \n",
       "17                              -1.44                -0.1799  \n",
       "18                              -1.44                -0.1799  \n",
       "19                              -1.44                -0.1799  \n",
       "20                              -1.44                -0.1799  \n",
       "21                              -1.44                -0.1799  \n",
       "22                              -1.44                -0.1799  \n",
       "23                              -1.44                -0.1799  \n",
       "24                              -1.44                -0.1799  \n",
       "25                              -1.44                -0.1799  \n",
       "26                              -1.44                -0.1799  \n",
       "27                              -1.44                -0.1799  \n",
       "28                              -1.44                -0.1799  \n",
       "29                              -1.44                -0.1799  \n",
       "30                              -1.44                -0.1799  \n",
       "31                              -1.44                -0.1799  \n",
       "32                              -1.44                -0.1799  \n",
       "33                              -1.44                -0.1799  \n",
       "34                              -1.44                -0.1799  \n",
       "35                              -1.44                -0.1799  \n",
       "36                              -1.44                -0.1799  \n",
       "37                              -1.44                -0.1799  \n",
       "38                              -1.44                -0.1799  \n",
       "39                              -1.44                -0.1799  \n",
       "40                              -1.44                -0.1799  \n",
       "41                              -1.44                -0.1799  \n",
       "42                              -1.44                -0.1799  \n",
       "43                              -1.44                -0.1799  \n",
       "44                              -1.44                -0.1799  \n",
       "45                              -1.44                -0.1799  \n",
       "46                              -1.44                -0.1799  \n",
       "47                              -1.44                -0.1799  \n",
       "48                              -1.44                -0.1799  \n",
       "49                              -1.44                 0.1204  \n",
       "50                              -1.44                 0.1204  \n",
       "51                               1.82                 0.9138  \n",
       "52                               1.98                 1.2727  \n",
       "53                              -0.32                 0.1031  \n",
       "54                               0.38                 0.0062  \n",
       "55                               0.38                 0.0062  \n",
       "\n",
       "[56 rows x 522 columns]"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Get testing data for machine learning.\n",
    "X_test = Ortho_merged.drop(columns=lcols+\n",
    "                           ['l639', 'l640', 'l641', 'l642', 'l643', 'l644', 'l645', 'l646', 'l647',\n",
    "                            'aa639', 'aa640', 'aa641', 'aa642', 'aa643', 'aa644', 'aa645', 'aa646', 'aa647'])\n",
    "\n",
    "X_test"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "bb42b203-ac93-4125-b72a-0a83e013f64d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0     resistant\n",
       "1     resistant\n",
       "2     resistant\n",
       "3     sensitive\n",
       "4     sensitive\n",
       "5     resistant\n",
       "6     resistant\n",
       "7     sensitive\n",
       "8     resistant\n",
       "9     resistant\n",
       "10    resistant\n",
       "11    resistant\n",
       "12    sensitive\n",
       "13    resistant\n",
       "14    resistant\n",
       "15    sensitive\n",
       "16    resistant\n",
       "17    resistant\n",
       "18    resistant\n",
       "19    resistant\n",
       "20    resistant\n",
       "21    resistant\n",
       "22    resistant\n",
       "23    resistant\n",
       "24    resistant\n",
       "25    resistant\n",
       "26    resistant\n",
       "27    resistant\n",
       "28    resistant\n",
       "29    resistant\n",
       "30    resistant\n",
       "31    resistant\n",
       "32    resistant\n",
       "33    resistant\n",
       "34    resistant\n",
       "35    resistant\n",
       "36    resistant\n",
       "37    resistant\n",
       "38    resistant\n",
       "39    resistant\n",
       "40    resistant\n",
       "41    resistant\n",
       "42    sensitive\n",
       "43    resistant\n",
       "44    sensitive\n",
       "45    resistant\n",
       "46    resistant\n",
       "47    resistant\n",
       "48    resistant\n",
       "49    resistant\n",
       "50    resistant\n",
       "51    sensitive\n",
       "52    resistant\n",
       "53    sensitive\n",
       "54    resistant\n",
       "55    resistant\n",
       "Name: resistance, dtype: object"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "y_test = Ortho_merged['resistance']\n",
    "\n",
    "y_test"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e4efbb7e-386b-4787-829f-91998d7d7936",
   "metadata": {},
   "source": [
    "## Machine Learning"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "5e2b2d89-db91-404d-a029-bf528de49a60",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "micafungin\n",
      "{'max_depth': 14, 'max_features': 15, 'min_samples_leaf': 1, 'min_samples_split': 2, 'n_estimators': 100, 'random_state': 18}\n"
     ]
    }
   ],
   "source": [
    "# Use Gridsearch & Random Forest\n",
    "\n",
    "print(drug)\n",
    "\n",
    "if drug == 'caspofungin' :\n",
    "    grid = {'n_estimators': [100],\n",
    "            'max_features': [9, 14, 15, 17, 23, 25],\n",
    "            'max_depth': [10,12,15,20,23,25],\n",
    "            'min_samples_split': [2],\n",
    "            'min_samples_leaf' : [1],\n",
    "            'random_state': [18]}\n",
    "\n",
    "elif drug == 'anidulafungin' :\n",
    "    grid = {'n_estimators': [100],\n",
    "            'max_features': [9, 13, 17, 23, 25],\n",
    "            'max_depth': [10, 12, 15, 17,20],\n",
    "            'min_samples_split': [2],\n",
    "            'min_samples_leaf' : [1],\n",
    "            'random_state': [18]}\n",
    "\n",
    "elif drug == 'micafungin' :\n",
    "    grid = {'n_estimators': [100],\n",
    "            'max_features': [15,17,19,20,21,23],\n",
    "            'max_depth': [7,8,10,12,13,14],\n",
    "            'min_samples_split': [2],\n",
    "            'min_samples_leaf' : [1],\n",
    "            'random_state': [18]}\n",
    "\n",
    "else:\n",
    "    print(\"Wrong drug\")\n",
    "\n",
    "\n",
    "CV_rf = GridSearchCV(estimator=RandomForestClassifier(), param_grid=grid, n_jobs=-1, cv=ShuffleSplit(n_splits=5, test_size=0.2, random_state=18), scoring='balanced_accuracy')\n",
    "CV_rf.fit(X_train, y_train)\n",
    "\n",
    "print(CV_rf.best_params_)\n",
    "\n",
    "\n",
    "\n",
    "y_pred = CV_rf.predict(X_test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "3e305f3f-2252-460d-bcd7-032f8941b7bd",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.9855072463768115\n",
      "0.624113475177305\n"
     ]
    }
   ],
   "source": [
    "# Prediction on training to evaluate overfitting. Print Balanced accuracy.\n",
    "y_pred_train = CV_rf.predict(X_train)\n",
    "    \n",
    "bal_acc_train = balanced_accuracy_score(y_train, y_pred_train)\n",
    "print(bal_acc_train)\n",
    "\n",
    "bal_acc_test = balanced_accuracy_score(y_test, y_pred)\n",
    "print(bal_acc_test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "e8ed0dde-8046-409e-945f-083d42cbb2d8",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>y_test</th>\n",
       "      <th>y_pred</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>sensitive</td>\n",
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       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>resistant</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "       y_test     y_pred\n",
       "0   resistant  resistant\n",
       "1   resistant  resistant\n",
       "2   resistant  resistant\n",
       "3   sensitive  resistant\n",
       "4   sensitive  resistant\n",
       "5   resistant  sensitive\n",
       "6   resistant  resistant\n",
       "7   sensitive  resistant\n",
       "8   resistant  resistant\n",
       "9   resistant  resistant\n",
       "10  resistant  resistant\n",
       "11  resistant  resistant\n",
       "12  sensitive  sensitive\n",
       "13  resistant  resistant\n",
       "14  resistant  resistant\n",
       "15  sensitive  resistant\n",
       "16  resistant  resistant\n",
       "17  resistant  resistant\n",
       "18  resistant  resistant\n",
       "19  resistant  resistant\n",
       "20  resistant  resistant\n",
       "21  resistant  resistant\n",
       "22  resistant  resistant\n",
       "23  resistant  resistant\n",
       "24  resistant  resistant\n",
       "25  resistant  resistant\n",
       "26  resistant  resistant\n",
       "27  resistant  resistant\n",
       "28  resistant  resistant\n",
       "29  resistant  resistant\n",
       "30  resistant  resistant\n",
       "31  resistant  resistant\n",
       "32  resistant  resistant\n",
       "33  resistant  sensitive\n",
       "34  resistant  resistant\n",
       "35  resistant  resistant\n",
       "36  resistant  resistant\n",
       "37  resistant  resistant\n",
       "38  resistant  resistant\n",
       "39  resistant  resistant\n",
       "40  resistant  resistant\n",
       "41  resistant  sensitive\n",
       "42  sensitive  sensitive\n",
       "43  resistant  sensitive\n",
       "44  sensitive  sensitive\n",
       "45  resistant  resistant\n",
       "46  resistant  resistant\n",
       "47  resistant  resistant\n",
       "48  resistant  resistant\n",
       "49  resistant  resistant\n",
       "50  resistant  resistant\n",
       "51  sensitive  resistant\n",
       "52  resistant  resistant\n",
       "53  sensitive  resistant\n",
       "54  resistant  resistant\n",
       "55  resistant  resistant"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "export_df = pd.DataFrame(data=[y_test,y_pred])\n",
    "export_df = export_df.T\n",
    "export_df.rename(columns={'resistance': 'y_test'}, inplace=True)\n",
    "export_df.rename(columns={'Unnamed 0': 'y_pred'}, inplace=True)\n",
    "\n",
    "export_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "f6a7ab5a-f54d-4309-9207-f48e81920a04",
   "metadata": {},
   "outputs": [],
   "source": [
    "export_df.to_csv(f'{df_outpath}/{drug}_ML_{assay}_results.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "235c4f0c-75dd-43ee-9721-35b8e8bc987d",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\duran\\AppData\\Local\\Temp\\ipykernel_15288\\3429730694.py:9: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
      "Try using .loc[row_indexer,col_indexer] = value instead\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  merged_pred['prediction'] = export_df.y_pred\n"
     ]
    },
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>species</th>\n",
       "      <th>ortho_homolog</th>\n",
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       "      <th>3</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
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       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
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       "      <td>resistant</td>\n",
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       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F641L</td>\n",
       "      <td>LLTLSLRDP</td>\n",
       "      <td>['18955538']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Candida auris</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F635S</td>\n",
       "      <td>SLTLSLRDP</td>\n",
       "      <td>['36975998']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>F625Y</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>['24126582', '24153129', '30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>L630I</td>\n",
       "      <td>FLILSIRDP</td>\n",
       "      <td>['22948870', '24126582', '24153129', '30895218']</td>\n",
       "      <td>8</td>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632E</td>\n",
       "      <td>FLILSLREP</td>\n",
       "      <td>['18378714', '19546367', '19546367', '23487382...</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>D632G</td>\n",
       "      <td>FLILSLRGP</td>\n",
       "      <td>['19546367', '19546367', '24829248']</td>\n",
       "      <td>7</td>\n",
       "      <td>resistant</td>\n",
       "      <td>sensitive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>P649L</td>\n",
       "      <td>FLTLSLRDL</td>\n",
       "      <td>['24733467']</td>\n",
       "      <td>-1</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>P667T</td>\n",
       "      <td>FLILSLRDT</td>\n",
       "      <td>['19546367', '23487382', '28784671', '30895218']</td>\n",
       "      <td>-8</td>\n",
       "      <td>sensitive</td>\n",
       "      <td>resistant</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                  species ortho_homolog mutation     aa_seq  \\\n",
       "3   Nakaseomyces glabrata          Fks2    D666Y  FLILSLRYP   \n",
       "4        Candida albicans          Fks1    F641I  ILTLSLRDP   \n",
       "5        Candida albicans          Fks1    F641L  LLTLSLRDP   \n",
       "7           Candida auris          Fks1    F635S  SLTLSLRDP   \n",
       "15  Nakaseomyces glabrata          Fks1    F625Y  YLILSLRDP   \n",
       "33  Nakaseomyces glabrata          Fks1    L630I  FLILSIRDP   \n",
       "41  Nakaseomyces glabrata          Fks1    D632E  FLILSLREP   \n",
       "43  Nakaseomyces glabrata          Fks1    D632G  FLILSLRGP   \n",
       "51       Candida albicans          Fks1    P649L  FLTLSLRDL   \n",
       "53  Nakaseomyces glabrata          Fks2    P667T  FLILSLRDT   \n",
       "\n",
       "                                             pubmedid  \\\n",
       "3                            ['24126582', '24153129']   \n",
       "4                                        ['30895218']   \n",
       "5                                        ['18955538']   \n",
       "7                                        ['36975998']   \n",
       "15               ['24126582', '24153129', '30895218']   \n",
       "33   ['22948870', '24126582', '24153129', '30895218']   \n",
       "41  ['18378714', '19546367', '19546367', '23487382...   \n",
       "43               ['19546367', '19546367', '24829248']   \n",
       "51                                       ['24733467']   \n",
       "53   ['19546367', '23487382', '28784671', '30895218']   \n",
       "\n",
       "    best degree of evidence resistance prediction  \n",
       "3                        -8  sensitive  resistant  \n",
       "4                        -8  sensitive  resistant  \n",
       "5                         8  resistant  sensitive  \n",
       "7                        -8  sensitive  resistant  \n",
       "15                       -8  sensitive  resistant  \n",
       "33                        8  resistant  sensitive  \n",
       "41                        7  resistant  sensitive  \n",
       "43                        7  resistant  sensitive  \n",
       "51                       -1  sensitive  resistant  \n",
       "53                       -8  sensitive  resistant  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "if assay == 'orthologs': # Merge predictions with dataframe with taxonomic info\n",
    "    taxdf = pd.read_csv(taxdata_path)[['Kingdom','Phylum','Species','Hotspot'+locus[-1],'Is_Human_Pathogen']]\n",
    "    merged_pred = pd.concat([Ortho_merged[['aa_seq','Nham_aa','resistance']], export_df[['y_pred']]], axis=1)\n",
    "    fullmerged = taxdf.rename(columns={'Hotspot'+locus[-1]: 'aa_seq'}).merge(right=merged_pred, on='aa_seq')\n",
    "    display(fullmerged[fullmerged.resistance != fullmerged.y_pred].groupby('aa_seq')[['Nham_aa','resistance','y_pred']].first())\n",
    "\n",
    "elif assay == 'mardy': # Merge predictions to get info on misclassified variants\n",
    "    merged_pred = Ortho_merged[lcols]\n",
    "    merged_pred['prediction'] = export_df.y_pred\n",
    "    display(merged_pred[merged_pred.resistance != merged_pred.prediction])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "91daafd0-5515-4daa-9258-ec5f44735d38",
   "metadata": {},
   "outputs": [],
   "source": [
    "proba = CV_rf.predict_proba(X_test)[::,1]\n",
    "\n",
    "proba_df = pd.DataFrame(data=proba)\n",
    "proba_df.to_csv(f'{df_outpath}/{drug}_ML_{assay}_ROCproba.csv', index=False)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2a26652a-7975-4ec4-8154-f39a2494d1dd",
   "metadata": {},
   "source": [
    "## SHAP"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "2e5e86e7-2b47-466d-8063-ab3b8067567f",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\duran\\AppData\\Roaming\\jupyterlab-desktop\\jlab_server\\envs\\dms-env\\Lib\\site-packages\\tqdm\\auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
      "  from .autonotebook import tqdm as notebook_tqdm\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['overall_composition_mccaldon_aa643', 'aminoacid_composition_swissprot_bairoch_aa643', 'percentage_buried_janin_aa643', 'bulkiness_aa641', 'recognition_factors_aa643']\n"
     ]
    },
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<Figure size 300x200 with 2 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Graph options\n",
    "rc_dict = {'figure.figsize':(3,2),\n",
    "      'font.family':'Arial',\n",
    "      'font.size':8,\n",
    "      'legend.title_fontsize':8, 'legend.fontsize':8,\n",
    "      'axes.labelsize':8,'axes.titlesize':8,\n",
    "      'xtick.labelsize':8, 'ytick.labelsize':8,\n",
    "      'xtick.major.pad':2, 'ytick.major.pad':2,\n",
    "      'xtick.bottom': True, 'ytick.left': False,\n",
    "      'xtick.major.size':2, 'ytick.major.size':2\n",
    "     }\n",
    "sns.set(rc = rc_dict,\n",
    "       style='whitegrid')\n",
    "\n",
    "ccmap = sns.color_palette(\"blend:dodgerblue,blueviolet,red\", # SHAP default cmap\n",
    "                          as_cmap=True)\n",
    "\n",
    "from matplotlib import cm\n",
    "import shap\n",
    "## Re-compute SHAP values\n",
    "# Create SHAP explainer for the trained model (brf) and calculate SHAP values for the test data (X_test_s)\n",
    "explainer = shap.Explainer(CV_rf.best_estimator_)\n",
    "shap_v = explainer(X_test)\n",
    "\n",
    "## Extract SHAP values and reshape df\n",
    "# Create DataFrames for SHAP values and original data\n",
    "shap_df = pd.DataFrame(shap_v.values[:,:,0])\n",
    "data = pd.DataFrame(shap_v.data)\n",
    "columns = X_test.columns\n",
    "shap_df.columns = columns\n",
    "data.columns = columns\n",
    "\n",
    "# Function to normalize a column to the range [0, 1]\n",
    "def min_max_scaling(column):\n",
    "    min_val = column.min()\n",
    "    max_val = column.max()\n",
    "    if min_val == max_val:\n",
    "        return column\n",
    "    else:\n",
    "        return (column - min_val) / (max_val - min_val)\n",
    "\n",
    "# Apply min-max scaling to each column in the original data DataFrame\n",
    "data = data.apply(min_max_scaling)\n",
    "# Reshape SHAP values DataFrame and original data DataFrame for plotting\n",
    "shap_long = shap_df.melt(var_name='Features', value_name='Shap values')\n",
    "data_long = data.melt(var_name='Features', value_name='Data')\n",
    "# Concatenate SHAP values and original data for plotting\n",
    "df = pd.concat([shap_long, data_long['Data']], axis=1)\n",
    "\n",
    "# Select specific columns for the final strip plot. Using the most important features. Most important Features (mif)\n",
    "fi = df\n",
    "fi['Shap values'] = fi['Shap values'].abs()\n",
    "feature_importance = fi.groupby(['Features'], as_index=False).mean()\n",
    "feature_importance.sort_values(by=['Shap values'], ascending=False,inplace=True)\n",
    "mif = feature_importance[0:5]['Features'].to_list()\n",
    "print(mif)\n",
    "\n",
    "# Create a strip plot for selected columns using SHAP values and original data\n",
    "fig = sns.stripplot(data=df[df['Features'].isin(mif)], x='Features', y='Shap values', hue='Data',\n",
    "                    legend=False, jitter=True, palette=ccmap, size=4, order=mif)\n",
    "\n",
    "fig.set(xlabel='', ylabel='Feature contribution (SHAP value)')\n",
    "plt.xticks(rotation=45, ha='right', rotation_mode='anchor')\n",
    "\n",
    "fig.set_title(f'{drug.title()}')\n",
    "\n",
    "# Custom colorbar\n",
    "norm_Data = plt.Normalize(0,1)\n",
    "sm = cm.ScalarMappable(cmap=ccmap, norm=norm_Data)\n",
    "sm.set_array([])\n",
    "cax = plt.axes([0.92, 0.48, 0.03, 0.4]) # left bottom width height\n",
    "cbar = plt.colorbar(sm, cax=cax)\n",
    "cbar.ax.set_ylabel('Feature value')\n",
    "cbar.ax.set_yticks([0,1], ['low','high'])\n",
    "\n",
    "plt.savefig(f'{df_outpath}/{assay}_{drug}_SHAP.svg', format='svg', dpi=300)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "1a9e2312-fcd9-4591-835c-a9aead9e79be",
   "metadata": {
    "tags": []
   },
   "outputs": [],
   "source": [
    "training_set_l = []\n",
    "testing_set_l = []\n",
    "training_paths = [f'{df_outpath}/{d}_ML_mardy_training_set_hotspots.csv' for d in ['anidulafungin','caspofungin','micafungin']]\n",
    "testing_paths = [f'{df_outpath}/{d}_ML_mardy_testing_set_hotspots.csv' for d in ['anidulafungin','caspofungin','micafungin']]\n",
    "\n",
    "for p in training_paths:\n",
    "    ctrain = pd.read_csv(p)\n",
    "    training_set_l.append(ctrain)\n",
    "\n",
    "for p in testing_paths:\n",
    "    ctest = pd.read_csv(p)\n",
    "    ctest['compound'] = p.split('/')[2].split('_')[0]\n",
    "    testing_set_l.append(ctest)\n",
    "    \n",
    "training_set = pd.concat(training_set_l, ignore_index=True)\n",
    "testing_set = pd.concat(testing_set_l, ignore_index=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "adc8969b-42fe-4586-9386-64d5555a73fd",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Species</th>\n",
       "      <th>Paralog</th>\n",
       "      <th>Uniprot ID</th>\n",
       "      <th>Hotspot #</th>\n",
       "      <th>Hotspot sequence</th>\n",
       "      <th>Positions</th>\n",
       "      <th>Mutation</th>\n",
       "      <th>Drug</th>\n",
       "      <th>Phenotype</th>\n",
       "      <th>Best degree of evidence</th>\n",
       "      <th>References (list of PMID)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Aspergillus fumigatus</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>Q4WLT4_ASPFU</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLYFKDP</td>\n",
       "      <td>675-683</td>\n",
       "      <td>S679Y</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>1</td>\n",
       "      <td>16110824</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>CLTLSLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>F641C</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>37746235</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>S645F</td>\n",
       "      <td>Anidulafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>16723566, 18955538</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>S645F</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>16048935, 16048935, 16048935, 16048935, 167235...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>S645F</td>\n",
       "      <td>Micafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>16723566, 18955538</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>167</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>VLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659V</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>7</td>\n",
       "      <td>22948870, 19546367, 19546367, 23487382, 241265...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>168</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>VLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659V</td>\n",
       "      <td>Micafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>7</td>\n",
       "      <td>22948870, 19546367, 19546367, 23487382, 241265...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>169</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>Anidulafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>8</td>\n",
       "      <td>20837754, 24126582, 24126582, 24829248, 248905...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>170</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>8</td>\n",
       "      <td>20837754, 24126582, 24126582, 24153129, 241531...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>171</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>Micafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>8</td>\n",
       "      <td>20837754, 24126582, 24126582, 24153129, 241531...</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>172 rows × 11 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                   Species Paralog        Uniprot ID Hotspot #  \\\n",
       "0    Aspergillus fumigatus    Fks1      Q4WLT4_ASPFU       HS1   \n",
       "1         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "2         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "3         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "4         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "..                     ...     ...               ...       ...   \n",
       "167  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "168  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "169  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "170  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "171  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "\n",
       "    Hotspot sequence Positions Mutation           Drug  Phenotype  \\\n",
       "0          FLTLYFKDP   675-683    S679Y    Caspofungin  resistant   \n",
       "1          CLTLSLRDP   641-649    F641C    Caspofungin  resistant   \n",
       "2          FLTLFLRDP   641-649    S645F  Anidulafungin  resistant   \n",
       "3          FLTLFLRDP   641-649    S645F    Caspofungin  resistant   \n",
       "4          FLTLFLRDP   641-649    S645F     Micafungin  resistant   \n",
       "..               ...       ...      ...            ...        ...   \n",
       "167        VLILSLRDP   659-667    F659V    Caspofungin  resistant   \n",
       "168        VLILSLRDP   659-667    F659V     Micafungin  resistant   \n",
       "169        YLILSLRDP   659-667    F659Y  Anidulafungin  resistant   \n",
       "170        YLILSLRDP   659-667    F659Y    Caspofungin  resistant   \n",
       "171        YLILSLRDP   659-667    F659Y     Micafungin  resistant   \n",
       "\n",
       "     Best degree of evidence  \\\n",
       "0                          1   \n",
       "1                          4   \n",
       "2                          4   \n",
       "3                          4   \n",
       "4                          4   \n",
       "..                       ...   \n",
       "167                        7   \n",
       "168                        7   \n",
       "169                        8   \n",
       "170                        8   \n",
       "171                        8   \n",
       "\n",
       "                             References (list of PMID)  \n",
       "0                                             16110824  \n",
       "1                                             37746235  \n",
       "2                                   16723566, 18955538  \n",
       "3    16048935, 16048935, 16048935, 16048935, 167235...  \n",
       "4                                   16723566, 18955538  \n",
       "..                                                 ...  \n",
       "167  22948870, 19546367, 19546367, 23487382, 241265...  \n",
       "168  22948870, 19546367, 19546367, 23487382, 241265...  \n",
       "169  20837754, 24126582, 24126582, 24829248, 248905...  \n",
       "170  20837754, 24126582, 24126582, 24153129, 241531...  \n",
       "171  20837754, 24126582, 24126582, 24153129, 241531...  \n",
       "\n",
       "[172 rows x 11 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sdata = pd.read_excel('../mardy2/S1_Data.xlsx')\n",
    "sdata"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "bcb93741-b332-4f92-9bb0-2dd3867a2208",
   "metadata": {
    "tags": []
   },
   "outputs": [],
   "source": [
    "def convert_mut(pos, mut):\n",
    "    pos1 = int(pos.split('-')[0])\n",
    "    scer_pos0 = int(mut[1:4]) - pos1\n",
    "    scer_mut = 'FLVLSLRDP'[scer_pos0] + str(639+scer_pos0) + mut[-1]\n",
    "    return scer_mut"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "19356871-2b2f-49f0-ac1a-a5b43ab74117",
   "metadata": {
    "tags": []
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'S643Y'"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "convert_mut('675-683', 'S679Y')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "09b85259-ed83-4250-8e41-ad199a421230",
   "metadata": {
    "tags": []
   },
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Species</th>\n",
       "      <th>Paralog</th>\n",
       "      <th>Uniprot ID</th>\n",
       "      <th>Hotspot #</th>\n",
       "      <th>Hotspot sequence</th>\n",
       "      <th>Positions</th>\n",
       "      <th>Mutation</th>\n",
       "      <th>Drug</th>\n",
       "      <th>Phenotype</th>\n",
       "      <th>Best degree of evidence</th>\n",
       "      <th>References (list of PMID)</th>\n",
       "      <th>mut_scer</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Aspergillus fumigatus</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>Q4WLT4_ASPFU</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLYFKDP</td>\n",
       "      <td>675-683</td>\n",
       "      <td>S679Y</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>1</td>\n",
       "      <td>16110824</td>\n",
       "      <td>S643Y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>CLTLSLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>F641C</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>37746235</td>\n",
       "      <td>F639C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>S645F</td>\n",
       "      <td>Anidulafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>16723566, 18955538</td>\n",
       "      <td>S643F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>S645F</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>16048935, 16048935, 16048935, 16048935, 167235...</td>\n",
       "      <td>S643F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Candida albicans</td>\n",
       "      <td>Fks1</td>\n",
       "      <td>A0A1D8PCT0_CANAL</td>\n",
       "      <td>HS1</td>\n",
       "      <td>FLTLFLRDP</td>\n",
       "      <td>641-649</td>\n",
       "      <td>S645F</td>\n",
       "      <td>Micafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>4</td>\n",
       "      <td>16723566, 18955538</td>\n",
       "      <td>S643F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>167</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>VLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659V</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>7</td>\n",
       "      <td>22948870, 19546367, 19546367, 23487382, 241265...</td>\n",
       "      <td>F639V</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>168</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>VLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659V</td>\n",
       "      <td>Micafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>7</td>\n",
       "      <td>22948870, 19546367, 19546367, 23487382, 241265...</td>\n",
       "      <td>F639V</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>169</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>Anidulafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>8</td>\n",
       "      <td>20837754, 24126582, 24126582, 24829248, 248905...</td>\n",
       "      <td>F639Y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>170</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>Caspofungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>8</td>\n",
       "      <td>20837754, 24126582, 24126582, 24153129, 241531...</td>\n",
       "      <td>F639Y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>171</th>\n",
       "      <td>Nakaseomyces glabrata</td>\n",
       "      <td>Fks2</td>\n",
       "      <td>Q6FMZ3_CANGA</td>\n",
       "      <td>HS1</td>\n",
       "      <td>YLILSLRDP</td>\n",
       "      <td>659-667</td>\n",
       "      <td>F659Y</td>\n",
       "      <td>Micafungin</td>\n",
       "      <td>resistant</td>\n",
       "      <td>8</td>\n",
       "      <td>20837754, 24126582, 24126582, 24153129, 241531...</td>\n",
       "      <td>F639Y</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>172 rows × 12 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                   Species Paralog        Uniprot ID Hotspot #  \\\n",
       "0    Aspergillus fumigatus    Fks1      Q4WLT4_ASPFU       HS1   \n",
       "1         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "2         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "3         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "4         Candida albicans    Fks1  A0A1D8PCT0_CANAL       HS1   \n",
       "..                     ...     ...               ...       ...   \n",
       "167  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "168  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "169  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "170  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "171  Nakaseomyces glabrata    Fks2      Q6FMZ3_CANGA       HS1   \n",
       "\n",
       "    Hotspot sequence Positions Mutation           Drug  Phenotype  \\\n",
       "0          FLTLYFKDP   675-683    S679Y    Caspofungin  resistant   \n",
       "1          CLTLSLRDP   641-649    F641C    Caspofungin  resistant   \n",
       "2          FLTLFLRDP   641-649    S645F  Anidulafungin  resistant   \n",
       "3          FLTLFLRDP   641-649    S645F    Caspofungin  resistant   \n",
       "4          FLTLFLRDP   641-649    S645F     Micafungin  resistant   \n",
       "..               ...       ...      ...            ...        ...   \n",
       "167        VLILSLRDP   659-667    F659V    Caspofungin  resistant   \n",
       "168        VLILSLRDP   659-667    F659V     Micafungin  resistant   \n",
       "169        YLILSLRDP   659-667    F659Y  Anidulafungin  resistant   \n",
       "170        YLILSLRDP   659-667    F659Y    Caspofungin  resistant   \n",
       "171        YLILSLRDP   659-667    F659Y     Micafungin  resistant   \n",
       "\n",
       "     Best degree of evidence  \\\n",
       "0                          1   \n",
       "1                          4   \n",
       "2                          4   \n",
       "3                          4   \n",
       "4                          4   \n",
       "..                       ...   \n",
       "167                        7   \n",
       "168                        7   \n",
       "169                        8   \n",
       "170                        8   \n",
       "171                        8   \n",
       "\n",
       "                             References (list of PMID) mut_scer  \n",
       "0                                             16110824    S643Y  \n",
       "1                                             37746235    F639C  \n",
       "2                                   16723566, 18955538    S643F  \n",
       "3    16048935, 16048935, 16048935, 16048935, 167235...    S643F  \n",
       "4                                   16723566, 18955538    S643F  \n",
       "..                                                 ...      ...  \n",
       "167  22948870, 19546367, 19546367, 23487382, 241265...    F639V  \n",
       "168  22948870, 19546367, 19546367, 23487382, 241265...    F639V  \n",
       "169  20837754, 24126582, 24126582, 24829248, 248905...    F639Y  \n",
       "170  20837754, 24126582, 24126582, 24153129, 241531...    F639Y  \n",
       "171  20837754, 24126582, 24126582, 24153129, 241531...    F639Y  \n",
       "\n",
       "[172 rows x 12 columns]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sdata['mut_scer'] = sdata.apply(lambda row: convert_mut(row.Positions, row.Mutation), axis=1)\n",
    "sdata"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "a7eec4e3-f419-4654-bac2-b951caf94bca",
   "metadata": {
    "tags": []
   },
   "outputs": [],
   "source": [
    "sdata.to_excel('../mardy2/S1_Data.xlsx')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "fbac8aef-f810-4109-8b54-847059486b5f",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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