numb residue # ligand ID weight netcharge acceptors donors logP trypsin Gold_Goldscore_Fitness Experimental LV1 LV2 LV3 LV4 LV5 abs(diff expr-LV1) abs(diff expr-LV2) abs(diff expr-LV3) abs(diff expr-LV4) abs(diff expr-LV5) mean sd
1 trypsin_bo 1 1 159 588 1 3 3 2.15 0.17 48.5972 -9.231 -10.85 -9.773 -9.344 -9.158 -9.411 1.619 0.542 0.113 0.073 0.180

11 trypsin_bo 2 1 160 551 1 2 3 2.08 0.16 47.0121 -9.266 -9.302 -8.881 -9.013 -9.102 -9.167 0.036 0.385 0.253 0.164 0.099

21 trypsin_bo 3 1 161 486 1 2 3 4.2 0.20 41.5722 -9.134 -8.509 -7.459 -6.918 -7.469 -7.645 0.625 1.675 2.216 1.665 1.489

31 trypsin_bo 4 1 162 480 1 2 3 3.44 0.14 62.6681 -9.345 -9.841 -8.788 -8.392 -8.542 -8.66 0.496 0.557 0.953 0.803 0.685

41 trypsin_bo 5 1 163 621 1 3 3 3.23 0.76 34.4966 -8.343 -10.28 -10.22 -10.87 -11.26 -12.51 1.937 1.877 2.527 2.917 4.167

51 trypsin_bo 6 1 164 538 1 3 3 1.34 0.17 21.0773 -9.231 -9.713 -9.493 -9.763 -10.02 -10.52 0.482 0.262 0.532 0.789 1.289

61 trypsin_bo 7 1 165 504 1 3 3 0 0.63 57.1474 -8.455 -10.8 -10.21 -9.942 -10.39 -10.76 2.345 1.755 1.487 1.935 2.305

71 trypsin_bo 8 1 166 480 1 2 3 3.44 0.63 56.9391 -8.455 -10.93 -10.68 -10.91 -10.61 -11.17 2.475 2.225 2.455 2.155 2.715

81 trypsin_bo 9 1 167 524 1 3 3 2.58 0.04 71.8781 -10.15 -9.058 -8.653 -8.893 -9.465 -10.08 1.092 1.497 1.257 0.685 0.070

91 trypsin_bo 10 1 168 557 0 3 3 2.35 0.13 65.462 -9.389 -9.931 -10.09 -10.51 -11.11 -12.25 0.542 0.701 1.121 1.721 2.861

101 trypsin_bo 11 1 169 524 1 3 3 2.58 0.02 60.4371 -10.5 -9.641 -9.383 -9.408 -9.121 -9.194 0.859 1.117 1.092 1.379 1.306

111 trypsin_bo 12 1 170 480 1 2 3 3.69 0.24 60.9113 -9.026 -9.701 -9.121 -9.133 -9.456 -10.01 0.675 0.095 0.107 0.430 0.984

121 trypsin_bo 13 1 171 523 1 4 3 0 0.14 51.2388 -9.345 -9.947 -9.057 -9.013 -8.698 -9.038 0.602 0.288 0.332 0.647 0.307

131 trypsin_bo 14 1 172 560 1 4 3 1.95 0.07 60.8427 -9.723 -9.877 -10.57 -11.07 -11.27 -11.42 0.154 0.847 1.347 1.547 1.697

141 trypsin_bo 15 1 173 444 1 2 3 2.74 0.52 62.3892 -8.568 -9.763 -8.837 -8.611 -8.737 -9.009 1.195 0.269 0.043 0.169 0.441

151 trypsin_bo 16 1 174 567 1 3 3 1.58 1.80 36.9319 -7.833 -9.571 -9.108 -9.284 -9.117 -9.349 1.738 1.275 1.451 1.284 1.516

161 trypsin_bo 17 1 175 556 1 3 3 5.35 0.73 25.7595 -8.368 -9.683 -8.774 -8.496 -8.284 -8.636 1.315 0.406 0.128 0.084 0.268

171 trypsin_bo 18 1 176 514 1 2 3 3.76 0.26 63.6973 -8.978 -8.792 -8.535 -8.617 -9.191 -9.512 0.186 0.443 0.361 0.213 0.534

181 trypsin_bo 19 1 177 494 1 3 3 2.23 0.22 63.5429 -9.078 -9.384 -9.21 -9.675 -10.13 -10.65 0.306 0.132 0.597 1.052 1.572

191 trypsin_bo 20 1 178 489 1 2 3 3.91 0.52 77.879 -8.568 -7.936 -6.604 -6.269 -6.128 -6.028 0.632 1.964 2.299 2.440 2.540

201 trypsin_bo 21 1 179 468 1 3 3 1.79 0.21 62.2865 -9.105 -9.528 -8.891 -8.817 -9.025 -9.494 0.423 0.214 0.288 0.080 0.389

211 trypsin_bo 22 1 180 525 1 4 4 0.38 1.10 56.6678 -8.125 -9.339 -9.111 -9.398 -9.694 -10.14 1.214 0.986 1.273 1.569 2.015

221 trypsin_bo 23 1 181 472 1 2 3 3.57 4.00 46.476 -7.36 -9.452 -9.156 -9.392 -9.735 -10.55 2.092 1.796 2.032 2.375 3.190

231 trypsin_bo 24 1 182 466 1 2 3 3.24 0.33 62.3316 -8.837 -9.671 -9.604 -10.04 -10.27 -10.83 0.834 0.767 1.203 1.433 1.993

241 trypsin_bo 25 1 183 556 1 2 3 5.55 0.69 -1.2519 -8.4 -10.98 -12.09 -11.98 -12.49 -15.12 2.580 3.690 3.580 4.090 6.720

251 trypsin_bo 26 1 184 502 1 3 3 3.7 0.78 37.2384 -8.328 -10.15 -10.27 -10.44 -10.66 -11.01 1.822 1.942 2.112 2.332 2.682

261 trypsin_bo 27 1 185 538 1 3 3 2.51 2.20 57.2874 -7.714 -10.56 -10.21 -10.47 -10.65 -11.3 2.846 2.496 2.756 2.936 3.586

271 trypsin_bo 28 1 186 441 1 2 3 3.48 1.40 68.3315 -7.982 -10.44 -10.34 -10.58 -10.52 -10.38 2.458 2.358 2.598 2.538 2.398

281 trypsin_bo 29 1 187 555 0 3 3 3.75 4.50 62.5079 -7.29 -8.855 -8.742 -8.751 -9.265 -9.895 1.565 1.452 1.461 1.975 2.605

291 trypsin_bo 30 1 188 514 1 2 3 3.64 1.50 62.7405 -7.941 -9.979 -9.614 -8.556 -8.951 -10.94 2.038 1.673 0.615 1.010 2.999

301 trypsin_bo 31 1 189 454 1 2 4 3.04 4.00 66.3078 -7.36 -7.905 -6.716 -6.611 -6.391 -6.314 0.545 0.644 0.749 0.969 1.046

311 trypsin_bo 32 1 190 524 1 3 3 2.58 0.39 60.878 -8.738 -9.026 -8.183 -7.922 -7.719 -7.928 0.288 0.555 0.816 1.019 0.810

321 trypsin_bo 33 1 191 600 1 3 3 4.69 0.27 16.215 -8.957 -8.493 -8.775 -9.236 -9.535 -10.56 0.464 0.182 0.279 0.578 1.603

331 trypsin_bo 34 1 192 523 1 3 4 1.9 0.16 65.8763 -9.266 -10.63 -10.86 -10.89 -11.47 -14.44 1.364 1.594 1.624 2.204 5.174

341 trypsin_bo 35 1 193 516 1 3 3 2.71 0.99 44.3309 -8.186 -8.84 -8.279 -8.056 -7.945 -8.207 0.654 0.093 0.130 0.241 0.021

351 trypsin_bo 36 1 194 572 1 3 3 2.82 1.20 68.7519 -8.073 -9.659 -8.869 -9.024 -9.071 -9.717 1.586 0.796 0.951 0.998 1.644

361 trypsin_bo 37 1 195 600 1 3 3 3.89 0.07 64.9313 -9.781 -10.36 -9.709 -9.66 -9.392 -9.073 0.579 0.072 0.121 0.389 0.708

371 trypsin_bo 38 1 196 466 1 2 3 3.24 0.61 55.5639 -8.474 -9.413 -8.988 -9.017 -9.231 -9.508 0.939 0.514 0.543 0.757 1.034

381 trypsin_bo 39 1 197 599 1 3 4 4 0.79 1.3045 -8.32 -8.737 -8.353 -7.737 -7.537 -7.568 0.417 0.033 0.583 0.783 0.752

391 trypsin_bo 40 1 198 509 0 3 3 1.83 0.63 59.6243 -8.455 -9.457 -8.436 -7.67 -8.048 -8.298 1.002 0.019 0.785 0.407 0.157

401 trypsin_bo 41 1 199 412 1 2 3 2.6 2.50 69.7715 -7.638 -9.367 -8.732 -8.882 -9.036 -9.245 1.729 1.094 1.244 1.398 1.607

411 trypsin_bo 42 1 200 599 1 3 4 3.13 0.12 59.0422 -9.436 -10.69 -11.27 -11.11 -11.73 -14.13 1.254 1.834 1.674 2.294 4.694

421 trypsin_bo 43 1 201 506 1 2 3 3.47 1.20 64.5131 -8.073 -7.459 -5.627 -4.425 -4.168 -3.359 0.614 2.446 3.648 3.905 4.714

431 trypsin_bo 44 1 202 481 1 3 3 2.58 3.60 57.5174 -7.423 -9.346 -8.462 -8.307 -8.534 -8.828 1.923 1.039 0.884 1.111 1.405

441 trypsin_bo 45 1 203 430 1 2 3 2.53 1.20 59.219 -8.073 -9.636 -8.885 -8.84 -9.098 -9.551 1.563 0.812 0.767 1.025 1.478

451 trypsin_bo 46 1 204 416 1 2 3 2.08 2.20 63.2975 -7.714 -8.521 -7.682 -7.58 -7.395 -7.303 0.807 0.032 0.134 0.319 0.411

461 trypsin_bo 47 1 205 538 1 3 3 0 2.10 -35.0147 -7.742 -10.78 -10.7 -9.59 -9.985 -10.85 3.038 2.958 1.848 2.243 3.108

471 trypsin_bo 48 1 206 468 2 2 4 1.26 0.22 64.6542 -9.078 -9.364 -9.074 -9.238 -9.547 -9.7 0.286 0.004 0.160 0.469 0.622

481 trypsin_bo 49 1 207 552 1 3 3 3.46 0.43 68.2788 -8.681 -9.367 -9.975 -10.38 -10.63 -10.71 0.686 1.294 1.699 1.949 2.029

491 trypsin_bo 50 1 208 509 0 3 3 2.11 0.58 61.0676 -8.504 -9.454 -8.803 -8.504 -8.745 -8.945 0.950 0.299 0.000 0.241 0.441

501 trypsin_bo 51 1 209 570 1 3 3 2.95 1.00 67.0848 -8.181 -11.19 -10.66 -10.14 -10.38 -13.86 3.009 2.479 1.959 2.199 5.679

511 trypsin_bo 52 1 210 510 1 3 3 1.85 8.09 76.7777 -6.943 -8.475 -6.923 -6.399 -6.184 -6.031 1.532 0.020 0.544 0.759 0.912

521 trypsin_bo 53 1 211 648 1 3 3 4.13 1.20 74.9784 -8.073 -9.667 -9.555 -8.884 -9.271 -11.94 1.594 1.482 0.811 1.198 3.867

531 dummy

212 676 1 3 3 5.99 0.85 6.0382 -8.073 -9.667 -9.555 -8.884 -9.271 -11.94 1.594 1.482 0.811 1.198 3.867

541 trypsin_bo 55 1 213 509 0 3 3 2.11 0.44 62.5285 -8.667 -9.403 -9.203 -9.385 -9.665 -9.958 0.736 0.536 0.718 0.998 1.291

551 trypsin_bo 56 1 214 404 1 4 3 0 14.00 39.6437 -6.618 -9.169 -8.61 -8.668 -8.413 -8.461 2.551 1.992 2.050 1.795 1.843

561 dummy

215 675 1 3 4 0 0.46 -17.3815 -8.073 -9.667 -9.555 -8.884 -9.271 -11.94 1.594 1.482 0.811 1.198 3.867

571 trypsin_bo 58 1 216 592 1 3 3 4.48 0.08 59.3643 -9.676 -11.15 -11.79 -11.28 -11.65 -13.37 1.474 2.114 1.604 1.974 3.694

581 trypsin_bo 59 1 217 523 1 3 4 1.62 7.91 60.8333 -6.956 -9.146 -9.052 -9.134 -9.687 -10.34 2.190 2.096 2.178 2.731 3.384

591 trypsin_bo 60 1 218 495 0 3 3 1.38 16.00 65.9028 -6.539 -9.01 -7.932 -7.084 -7.636 -8.084 2.471 1.393 0.545 1.097 1.545

601 trypsin_bo 61 1 219 599 1 3 4 3.13 0.27 67.6699 -8.957 -9.183 -8.522 -9.084 -9.193 -10.03 0.226 0.435 0.127 0.236 1.073

611 trypsin_bo 62 1 220 488 1 3 4 3.82 10.12 37.8554 -6.81 -8.057 -6.366 -5.452 -5.231 -4.728 1.247 0.444 1.358 1.579 2.082

621 trypsin_bo 63 1 221 411 1 2 4 1.92 25.00 70.256 -6.275 -10.62 -10.1 -10.02 -10.12 -10.43 4.345 3.825 3.745 3.845 4.155

631 trypsin_bo 64 1 222 440 1 2 4 2.45 16.00 71.2297 -6.539 -10.16 -10.26 -10.73 -10.63 -10.79 3.621 3.721 4.191 4.091 4.251

641 trypsin_bo 65 1 223 585 0 3 3 4.22 2.40 11.3925 -7.663 -9.355 -8.547 -7.956 -7.65 -7.583 1.692 0.884 0.293 0.013 0.080

651 trypsin_bo 66 1 224 355 2 2 3 -2.18 28.97 43.3665 -6.187 -9.058 -9 -9.225 -9.42 -9.284 2.871 2.813 3.038 3.233 3.097

661 trypsin_bo 67 1 225 550 2 2 4 0 1.00 37.8664 -8.181 -9.733 -9.33 -9.324 -8.998 -9.087 1.552 1.149 1.143 0.817 0.906

671 trypsin_bo 68 1 226 434 1 3 4 2.17 139.96 46.5815 -5.255 -9.564 -9.511 -9.819 -9.621 -9.543 4.309 4.256 4.564 4.366 4.288

681 trypsin_bo 69 1 227 290 2 2 3 -0.06 28.97 42.6927 -6.187 -8.133 -7.099 -6.747 -6.404 -5.523 1.946 0.912 0.560 0.217 0.664

691 trypsin_bo 70 1 228 425 0 3 3 1.44 118.03 71.5021 -5.356 -9.301 -7.658 -6.458 -6.679 -6.814 3.945 2.302 1.102 1.323 1.458

701 trypsin_bo 71 1 229 555 0 3 3 2.4 30.97 60.5489 -6.148 -11.74 -12.35 -12.17 -13.14 -16.68 5.592 6.202 6.022 6.992 10.532

711 trypsin_bo 72 1 230 404 1 2 4 2.04 ###### 49.8201 -4.09 -8.457 -7.893 -8.079 -8.134 -8.403 4.367 3.803 3.989 4.044 4.313

721 trypsin_bo 73 1 231 545 1 2 3 1.32 0.19 60.0869 -9.164 -8.882 -7.645 -7.017 -7.105 -6.988 0.282 1.519 2.147 2.059 2.176

731 trypsin_bo 74 1 232 455 1 2 3 3.8 0.26 70.6528 -8.978 -11.23 -10.3 -9.731 -9.664 -10.07 2.252 1.322 0.753 0.686 1.092

741 trypsin_bo 75 1 233 545 1 2 3 1.32 0.32 56.1796 -8.856 -9.152 -8.644 -8.817 -8.624 -9.064 0.296 0.212 0.039 0.232 0.208

751 trypsin_bo 76 1 234 494 1 2 3 4.15 0.61 62.7218 -8.474 -8.559 -8.493 -8.675 -8.963 -9.252 0.085 0.019 0.201 0.489 0.778

761 trypsin_bo 77 1 235 482 2 2 4 0.07 1.30 56.7543 -8.025 -8.881 -7.798 -7.555 -7.314 -7.557 0.856 0.227 0.470 0.711 0.468

771 trypsin_bo 78 1 236 452 1 2 3 2.78 0.44 67.9304 -8.667 -9.678 -9.432 -9.745 -10.04 -10.58 1.011 0.765 1.078 1.373 1.913

781 trypsin_bo 79 1 237 538 1 3 3 0 1.90 -24.3339 -7.8 -10.65 -10.82 -10.63 -11.21 -14.09 2.850 3.020 2.830 3.410 6.290

791 trypsin_bo 80 1 238 432 1 3 3 1.08 0.71 58.2077 -8.384 -9.107 -8.178 -8.144 -8.054 -8.486 0.723 0.206 0.240 0.330 0.102

801 trypsin_bo 81 1 239 523 1 3 4 1.9 0.31 61.1657 -8.875 -9.692 -10.27 -10.91 -11.14 -11.37 0.817 1.395 2.035 2.265 2.495

811 trypsin_bo 82 1 240 621 1 2 3 3.43 0.98 5.7268 -8.193 -7.583 -5.432 -4.08 -3.693 -2.791 0.610 2.761 4.113 4.500 5.402

821 trypsin_bo 83 1 241 600 1 3 3 3.89 0.16 66.5125 -9.266 -10.78 -9.506 -9.122 -9.154 -9.788 1.514 0.240 0.144 0.112 0.522

831 trypsin_bo 84 1 242 543 1 3 3 3.49 0.03 59.1191 -10.32 -10.01 -9.135 -8.827 -8.796 -8.976 0.310 1.185 1.493 1.524 1.344

841 trypsin_bo 85 1 243 538 1 3 3 2.51 1.80 53.7666 -7.833 -10.97 -10.19 -9.884 -9.598 -9.91 3.137 2.357 2.051 1.765 2.077

851 trypsin_bo 86 1 244 552 1 3 3 3.46 0.02 58.81 -10.41 -8.937 -8.515 -8.754 -8.633 -8.873 1.473 1.895 1.656 1.777 1.537

861 trypsin_bo 87 1 245 488 1 2 4 4.02 26.00 11.9125 -6.251 -10.09 -10.55 -11.28 -11.85 -12.61 3.839 4.299 5.029 5.599 6.359

871 trypsin_bo 88 1 246 375 1 2 4 1.21 46.03 66.0263 -5.913 -9.144 -8.37 -8.346 -8.556 -8.964 3.231 2.457 2.433 2.643 3.051



















1.541 1.383 1.433 1.604 2.179



















1.16500094 1.20323626 1.2687912 1.34278513 1.87259735


























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