REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hwi_1_C DATA FIRST_RESID 489 DATA SEQUENCE ERGVSIRRQL LSKKLSEPSS LQYLPYRDYN YSLVMGACCE NVIGYMPIPV DATA SEQUENCE GVAGPLCLDE KEFQVPMATT EGCLVASTNR GCRAIGLGGG ASSRVLADGM DATA SEQUENCE TRGPVVRLPR ACDSAEVKAW LETSEGFAVI KEAFDSTSRF ARLQKLHTSI DATA SEQUENCE AGRNLYIRFQ SRSGDAMGMN MISKGTEKAL SKLHEYFPEM QILAVSGNYC DATA SEQUENCE TDKKPAAINW IEGRGKSVVC EAVIPAKVVR EVLKTTTEAM IEVNINKNLV DATA SEQUENCE GSAMAGSIGG YNAHAANIVT AIYIACGQDA AQNVGSSNCI TLMEASGPTN DATA SEQUENCE EDLYISCTMP SIEIGTVGGG TNLLPQQACL QMLGVQGACK DNPGENARQL DATA SEQUENCE ARIVCGTVMA GELSLMAALA AGHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 489 E HA 0.000 nan 4.350 nan 0.000 0.291 489 E C 0.000 176.673 176.600 0.122 0.000 1.382 489 E CA 0.000 56.508 56.400 0.181 0.000 0.976 489 E CB 0.000 29.869 29.700 0.281 0.000 0.812 490 R N 0.451 121.000 120.500 0.082 0.000 2.119 490 R HA 0.038 4.400 4.340 0.036 0.000 0.222 490 R C 2.034 178.341 176.300 0.012 0.000 1.088 490 R CA 1.545 57.680 56.100 0.059 0.000 0.984 490 R CB -0.154 30.174 30.300 0.046 0.000 0.884 490 R HN 0.170 nan 8.270 nan 0.000 0.447 491 G N -0.085 108.709 108.800 -0.009 0.000 2.408 491 G HA2 -0.170 3.812 3.960 0.036 0.000 0.217 491 G HA3 -0.170 3.812 3.960 0.036 0.000 0.217 491 G C 1.327 176.176 174.900 -0.084 0.000 1.150 491 G CA 0.640 45.716 45.100 -0.040 0.000 0.776 491 G HN 0.184 nan 8.290 nan 0.000 0.542 492 V N 0.649 120.490 119.914 -0.122 0.000 2.307 492 V HA -0.157 3.985 4.120 0.036 0.000 0.245 492 V C 3.000 178.978 176.094 -0.192 0.000 1.045 492 V CA 2.154 64.336 62.300 -0.197 0.000 1.024 492 V CB -0.314 31.307 31.823 -0.336 0.000 0.651 492 V HN 0.460 nan 8.190 nan 0.000 0.449 493 S N -0.543 115.085 115.700 -0.120 0.000 2.382 493 S HA -0.135 4.357 4.470 0.036 0.000 0.228 493 S C 1.879 176.389 174.600 -0.150 0.000 1.027 493 S CA 1.623 59.715 58.200 -0.181 0.000 0.991 493 S CB -0.314 62.909 63.200 0.039 0.000 0.823 493 S HN 0.517 nan 8.310 nan 0.000 0.469 494 I N 0.565 121.082 120.570 -0.090 0.000 2.286 494 I HA -0.090 4.102 4.170 0.036 0.000 0.245 494 I C 2.732 178.797 176.117 -0.087 0.000 1.104 494 I CA 1.055 62.312 61.300 -0.072 0.000 1.397 494 I CB -0.336 37.638 38.000 -0.044 0.000 1.072 494 I HN 0.270 nan 8.210 nan 0.000 0.417 495 R N 1.281 121.721 120.500 -0.101 0.000 2.081 495 R HA -0.154 4.208 4.340 0.036 0.000 0.235 495 R C 2.447 178.679 176.300 -0.114 0.000 1.131 495 R CA 1.464 57.507 56.100 -0.096 0.000 0.960 495 R CB -0.086 30.154 30.300 -0.101 0.000 0.856 495 R HN 0.226 nan 8.270 nan 0.000 0.436 496 R N -0.140 120.261 120.500 -0.166 0.000 2.096 496 R HA -0.152 4.210 4.340 0.036 0.000 0.235 496 R C 2.468 178.682 176.300 -0.142 0.000 1.127 496 R CA 1.948 57.935 56.100 -0.189 0.000 0.968 496 R CB -0.207 29.897 30.300 -0.326 0.000 0.861 496 R HN 0.412 nan 8.270 nan 0.000 0.440 497 Q N -0.019 119.706 119.800 -0.126 0.000 2.046 497 Q HA -0.109 4.253 4.340 0.036 0.000 0.200 497 Q C 2.052 178.012 176.000 -0.067 0.000 0.975 497 Q CA 0.948 56.698 55.803 -0.088 0.000 0.836 497 Q CB 0.037 28.732 28.738 -0.071 0.000 0.896 497 Q HN 0.181 nan 8.270 nan 0.000 0.428 498 L N 0.300 121.485 121.223 -0.063 0.000 2.017 498 L HA -0.155 4.206 4.340 0.036 0.000 0.208 498 L C 2.304 179.145 176.870 -0.049 0.000 1.073 498 L CA 1.275 56.085 54.840 -0.049 0.000 0.745 498 L CB -1.251 40.781 42.059 -0.045 0.000 0.894 498 L HN 0.322 nan 8.230 nan 0.000 0.432 499 L N 0.265 121.452 121.223 -0.059 0.000 2.042 499 L HA -0.210 4.152 4.340 0.036 0.000 0.210 499 L C 2.818 179.658 176.870 -0.049 0.000 1.076 499 L CA 2.201 57.009 54.840 -0.054 0.000 0.749 499 L CB -0.853 41.167 42.059 -0.064 0.000 0.893 499 L HN 0.432 nan 8.230 nan 0.000 0.432 500 S N -1.025 114.640 115.700 -0.058 0.000 2.419 500 S HA -0.258 4.234 4.470 0.036 0.000 0.235 500 S C 1.912 176.490 174.600 -0.037 0.000 1.019 500 S CA 1.419 59.589 58.200 -0.050 0.000 0.982 500 S CB -0.721 62.443 63.200 -0.059 0.000 0.789 500 S HN 0.621 nan 8.310 nan 0.000 0.490 501 K N 1.045 121.424 120.400 -0.035 0.000 2.365 501 K HA 0.077 4.419 4.320 0.036 0.000 0.199 501 K C 1.629 178.215 176.600 -0.023 0.000 1.045 501 K CA 0.912 57.183 56.287 -0.027 0.000 0.962 501 K CB -0.049 32.435 32.500 -0.026 0.000 0.759 501 K HN 0.476 nan 8.250 nan 0.000 0.469 502 K N 0.536 120.921 120.400 -0.024 0.000 2.374 502 K HA 0.170 4.512 4.320 0.036 0.000 0.196 502 K C 0.088 176.677 176.600 -0.018 0.000 1.023 502 K CA 0.002 56.277 56.287 -0.020 0.000 1.103 502 K CB 0.323 32.811 32.500 -0.020 0.000 0.848 502 K HN 0.020 nan 8.250 nan 0.000 0.528 503 L N 0.898 122.109 121.223 -0.019 0.000 2.343 503 L HA 0.140 4.502 4.340 0.036 0.000 0.275 503 L C 1.645 178.507 176.870 -0.012 0.000 1.056 503 L CA -0.438 54.392 54.840 -0.016 0.000 0.804 503 L CB 1.591 43.638 42.059 -0.019 0.000 1.203 503 L HN 0.057 nan 8.230 nan 0.000 0.440 504 S N -0.110 115.585 115.700 -0.009 0.000 2.428 504 S HA -0.004 4.488 4.470 0.036 0.000 0.230 504 S C 0.560 175.156 174.600 -0.006 0.000 1.014 504 S CA 0.569 58.765 58.200 -0.007 0.000 0.957 504 S CB 0.002 63.199 63.200 -0.005 0.000 0.784 504 S HN 0.624 nan 8.310 nan 0.000 0.499 505 E N 1.588 121.785 120.200 -0.006 0.000 2.437 505 E HA 0.295 4.667 4.350 0.036 0.000 0.238 505 E C -2.436 174.158 176.600 -0.009 0.000 0.969 505 E CA -2.027 54.371 56.400 -0.003 0.000 0.759 505 E CB 1.751 31.452 29.700 0.003 0.000 1.283 505 E HN 0.187 nan 8.360 nan 0.000 0.416 506 P HA -0.142 nan 4.420 nan 0.000 0.223 506 P C 1.271 178.555 177.300 -0.026 0.000 1.144 506 P CA 1.024 64.111 63.100 -0.021 0.000 0.783 506 P CB 0.319 32.006 31.700 -0.021 0.000 0.771 507 S N -2.845 112.844 115.700 -0.018 0.000 2.575 507 S HA 0.077 4.568 4.470 0.036 0.000 0.215 507 S C 1.785 176.378 174.600 -0.013 0.000 0.966 507 S CA 0.173 58.360 58.200 -0.022 0.000 0.911 507 S CB -0.928 62.265 63.200 -0.012 0.000 0.780 507 S HN -0.054 nan 8.310 nan 0.000 0.514 508 S N 2.740 118.438 115.700 -0.004 0.000 2.372 508 S HA -0.086 4.405 4.470 0.036 0.000 0.227 508 S C 1.576 176.180 174.600 0.008 0.000 1.044 508 S CA 1.800 60.007 58.200 0.011 0.000 1.050 508 S CB -0.684 62.517 63.200 0.001 0.000 0.901 508 S HN 0.587 nan 8.310 nan 0.000 0.447 509 L N 1.511 122.717 121.223 -0.028 0.000 2.549 509 L HA -0.103 4.259 4.340 0.036 0.000 0.229 509 L C 2.587 179.421 176.870 -0.061 0.000 1.158 509 L CA 0.569 55.380 54.840 -0.049 0.000 0.842 509 L CB -0.571 41.435 42.059 -0.089 0.000 0.952 509 L HN 0.427 nan 8.230 nan 0.000 0.452 510 Q N 0.451 120.198 119.800 -0.087 0.000 2.096 510 Q HA -0.252 4.110 4.340 0.036 0.000 0.208 510 Q C 1.402 177.231 176.000 -0.286 0.000 0.993 510 Q CA 2.097 57.771 55.803 -0.214 0.000 0.862 510 Q CB -0.123 28.421 28.738 -0.324 0.000 0.915 510 Q HN 0.568 nan 8.270 nan 0.000 0.416 511 Y N -0.417 119.878 120.300 -0.007 0.000 2.470 511 Y HA 0.145 4.716 4.550 0.036 0.000 0.284 511 Y C -0.142 175.738 175.900 -0.034 0.000 1.188 511 Y CA -0.625 57.468 58.100 -0.013 0.000 1.269 511 Y CB 0.615 39.068 38.460 -0.012 0.000 1.094 511 Y HN 0.130 nan 8.280 nan 0.000 0.518 512 L N 4.270 125.524 121.223 0.052 0.000 2.259 512 L HA 0.453 4.815 4.340 0.036 0.000 0.288 512 L C -2.447 174.394 176.870 -0.048 0.000 1.051 512 L CA -2.586 52.243 54.840 -0.018 0.000 0.824 512 L CB 0.231 42.270 42.059 -0.032 0.000 1.206 512 L HN -0.183 nan 8.230 nan 0.000 0.429 513 P HA 0.097 nan 4.420 nan 0.000 0.272 513 P C -0.948 176.155 177.300 -0.329 0.000 1.223 513 P CA 0.296 63.223 63.100 -0.288 0.000 0.784 513 P CB 0.644 32.023 31.700 -0.535 0.000 0.923 514 Y N -1.285 118.886 120.300 -0.214 0.000 2.506 514 Y HA 0.357 4.929 4.550 0.036 0.000 0.290 514 Y C 0.553 176.697 175.900 0.408 0.000 1.003 514 Y CA -0.713 57.468 58.100 0.134 0.000 1.082 514 Y CB -0.071 38.443 38.460 0.089 0.000 1.399 514 Y HN 0.024 nan 8.280 nan 0.000 0.586 515 R N 2.576 122.875 120.500 -0.336 0.000 2.615 515 R HA 0.173 4.535 4.340 0.036 0.000 0.270 515 R C -0.480 175.881 176.300 0.102 0.000 1.081 515 R CA 0.229 56.191 56.100 -0.231 0.000 1.154 515 R CB 0.072 30.121 30.300 -0.418 0.000 1.063 515 R HN 0.254 nan 8.270 nan 0.000 0.519 516 D N -0.167 120.273 120.400 0.067 0.000 2.800 516 D HA -0.246 4.416 4.640 0.036 0.000 0.232 516 D C -1.080 175.246 176.300 0.044 0.000 1.137 516 D CA 1.305 55.336 54.000 0.051 0.000 0.718 516 D CB -1.169 39.653 40.800 0.036 0.000 1.084 516 D HN 0.443 nan 8.370 nan 0.000 0.432 517 Y N 0.646 120.876 120.300 -0.116 0.000 2.425 517 Y HA 0.414 4.986 4.550 0.036 0.000 0.344 517 Y C -0.187 175.453 175.900 -0.434 0.000 0.969 517 Y CA -1.349 56.529 58.100 -0.370 0.000 1.052 517 Y CB 1.294 39.409 38.460 -0.575 0.000 1.215 517 Y HN -0.210 nan 8.280 nan 0.000 0.451 518 N N 4.239 122.329 118.700 -1.016 0.000 2.439 518 N HA 0.093 4.855 4.740 0.036 0.000 0.243 518 N C -0.564 174.614 175.510 -0.553 0.000 1.088 518 N CA 0.264 52.953 53.050 -0.602 0.000 0.940 518 N CB 0.006 38.218 38.487 -0.458 0.000 1.180 518 N HN 0.670 nan 8.380 nan 0.000 0.505 519 Y N 0.603 120.905 120.300 0.004 0.000 2.546 519 Y HA -0.043 4.529 4.550 0.036 0.000 0.287 519 Y C 2.316 178.249 175.900 0.055 0.000 1.158 519 Y CA 0.302 58.477 58.100 0.126 0.000 1.307 519 Y CB 0.117 38.687 38.460 0.183 0.000 1.036 519 Y HN 0.589 nan 8.280 nan 0.000 0.532 520 S N -0.453 115.312 115.700 0.108 0.000 2.419 520 S HA -0.158 4.334 4.470 0.036 0.000 0.233 520 S C 1.654 176.279 174.600 0.042 0.000 1.016 520 S CA 1.074 59.315 58.200 0.067 0.000 0.974 520 S CB -0.486 62.729 63.200 0.025 0.000 0.786 520 S HN 0.285 nan 8.310 nan 0.000 0.492 521 L N 1.111 122.339 121.223 0.008 0.000 2.209 521 L HA 0.210 4.571 4.340 0.036 0.000 0.207 521 L C 2.548 179.449 176.870 0.053 0.000 1.094 521 L CA 0.684 55.526 54.840 0.002 0.000 0.790 521 L CB -0.797 41.229 42.059 -0.055 0.000 0.932 521 L HN 0.228 nan 8.230 nan 0.000 0.447 522 V N -1.886 118.097 119.914 0.116 0.000 2.379 522 V HA -0.057 4.085 4.120 0.036 0.000 0.243 522 V C 1.239 177.418 176.094 0.141 0.000 1.035 522 V CA 0.249 62.649 62.300 0.167 0.000 1.035 522 V CB -0.415 31.591 31.823 0.304 0.000 0.673 522 V HN 0.213 nan 8.190 nan 0.000 0.457 523 M N 1.287 120.979 119.600 0.154 0.000 2.338 523 M HA 0.309 4.811 4.480 0.036 0.000 0.360 523 M C 1.267 177.608 176.300 0.069 0.000 1.547 523 M CA 0.825 56.190 55.300 0.107 0.000 1.001 523 M CB -0.841 31.821 32.600 0.105 0.000 2.008 523 M HN 0.468 nan 8.290 nan 0.000 0.464 524 G N 2.660 111.492 108.800 0.054 0.000 2.153 524 G HA2 -0.127 3.855 3.960 0.036 0.000 0.252 524 G HA3 -0.127 3.855 3.960 0.036 0.000 0.252 524 G C 0.507 175.428 174.900 0.035 0.000 0.994 524 G CA 0.518 45.641 45.100 0.038 0.000 0.698 524 G HN 1.167 nan 8.290 nan 0.000 0.521 525 A N -2.819 120.027 122.820 0.043 0.000 1.827 525 A HA 0.488 4.830 4.320 0.036 0.000 0.196 525 A C 1.715 179.322 177.584 0.039 0.000 1.833 525 A CA 1.656 53.714 52.037 0.035 0.000 1.363 525 A CB -0.182 18.836 19.000 0.031 0.000 1.439 525 A HN 0.892 nan 8.150 nan 0.000 0.391 526 C N -1.229 118.105 119.300 0.056 0.000 3.123 526 C HA 0.590 5.072 4.460 0.036 0.000 0.399 526 C C 0.602 175.631 174.990 0.064 0.000 1.320 526 C CA 0.053 59.107 59.018 0.059 0.000 1.949 526 C CB -0.386 27.396 27.740 0.071 0.000 2.692 526 C HN 0.693 nan 8.230 nan 0.000 0.623 527 C N 0.765 120.110 119.300 0.075 0.000 3.307 527 C HA 0.614 5.095 4.460 0.036 0.000 0.333 527 C C -1.907 173.120 174.990 0.062 0.000 1.291 527 C CA -0.261 58.799 59.018 0.070 0.000 1.273 527 C CB 1.112 28.906 27.740 0.090 0.000 1.580 527 C HN 0.518 nan 8.230 nan 0.000 0.481 528 E N 1.555 121.781 120.200 0.043 0.000 2.339 528 E HA 0.541 4.913 4.350 0.036 0.000 0.262 528 E C -0.327 176.282 176.600 0.015 0.000 0.934 528 E CA -0.418 55.999 56.400 0.028 0.000 0.802 528 E CB 0.622 30.333 29.700 0.020 0.000 1.275 528 E HN 0.601 nan 8.360 nan 0.000 0.427 529 N N -0.552 118.147 118.700 -0.001 0.000 2.716 529 N HA -0.149 4.613 4.740 0.036 0.000 0.250 529 N C -0.977 174.518 175.510 -0.026 0.000 1.033 529 N CA 0.447 53.486 53.050 -0.018 0.000 0.727 529 N CB -1.576 36.903 38.487 -0.014 0.000 0.950 529 N HN 0.194 nan 8.380 nan 0.000 0.541 530 V N 1.218 121.114 119.914 -0.030 0.000 2.585 530 V HA 0.025 4.167 4.120 0.036 0.000 0.296 530 V C 1.906 177.942 176.094 -0.096 0.000 1.035 530 V CA 0.421 62.700 62.300 -0.036 0.000 1.084 530 V CB 0.582 32.392 31.823 -0.023 0.000 0.953 530 V HN 0.408 nan 8.190 nan 0.000 0.483 531 I N 1.489 122.021 120.570 -0.063 0.000 4.147 531 I HA 0.760 4.952 4.170 0.036 0.000 0.329 531 I C 0.669 176.749 176.117 -0.062 0.000 1.424 531 I CA 0.312 61.551 61.300 -0.101 0.000 1.127 531 I CB 0.483 38.428 38.000 -0.091 0.000 1.128 531 I HN 0.737 nan 8.210 nan 0.000 0.417 532 G N 1.549 110.378 108.800 0.049 0.000 2.334 532 G HA2 0.190 4.172 3.960 0.036 0.000 0.249 532 G HA3 0.190 4.172 3.960 0.036 0.000 0.249 532 G C -1.856 173.165 174.900 0.201 0.000 1.327 532 G CA -0.229 44.968 45.100 0.162 0.000 0.979 532 G HN 0.436 nan 8.290 nan 0.000 0.471 533 Y N -2.425 117.888 120.300 0.022 0.000 2.597 533 Y HA 0.868 5.440 4.550 0.036 0.000 0.340 533 Y C -0.606 175.266 175.900 -0.048 0.000 1.097 533 Y CA -1.812 56.226 58.100 -0.103 0.000 1.037 533 Y CB 1.976 40.210 38.460 -0.376 0.000 1.305 533 Y HN 0.769 nan 8.280 nan 0.000 0.463 534 M N 3.965 123.648 119.600 0.137 0.000 2.114 534 M HA 0.610 5.111 4.480 0.036 0.000 0.332 534 M C -3.017 173.371 176.300 0.146 0.000 1.014 534 M CA -2.731 52.619 55.300 0.083 0.000 0.956 534 M CB 0.988 33.618 32.600 0.050 0.000 1.551 534 M HN 0.503 nan 8.290 nan 0.000 0.427 535 P HA 0.361 nan 4.420 nan 0.000 0.282 535 P C -1.248 176.101 177.300 0.083 0.000 1.262 535 P CA -0.242 62.947 63.100 0.149 0.000 0.773 535 P CB 0.402 32.196 31.700 0.157 0.000 0.879 536 I N 5.087 125.698 120.570 0.069 0.000 2.362 536 I HA 0.294 4.485 4.170 0.036 0.000 0.289 536 I C -2.132 174.010 176.117 0.043 0.000 0.994 536 I CA -3.016 58.313 61.300 0.048 0.000 1.158 536 I CB 0.990 39.016 38.000 0.043 0.000 1.315 536 I HN 0.157 nan 8.210 nan 0.000 0.451 537 P HA 0.096 nan 4.420 nan 0.000 0.264 537 P C -0.561 176.756 177.300 0.029 0.000 1.183 537 P CA 0.005 63.124 63.100 0.031 0.000 0.763 537 P CB 0.607 32.322 31.700 0.025 0.000 0.807 538 V N 3.349 123.280 119.914 0.028 0.000 2.409 538 V HA 0.658 4.800 4.120 0.036 0.000 0.291 538 V C 0.736 176.844 176.094 0.024 0.000 1.020 538 V CA -0.281 62.034 62.300 0.026 0.000 0.848 538 V CB 1.520 33.359 31.823 0.026 0.000 0.990 538 V HN 0.766 nan 8.190 nan 0.000 0.430 539 G N 3.118 111.932 108.800 0.023 0.000 2.537 539 G HA2 0.709 4.691 3.960 0.036 0.000 0.323 539 G HA3 0.709 4.691 3.960 0.036 0.000 0.323 539 G C -1.308 173.606 174.900 0.024 0.000 1.207 539 G CA -0.652 44.461 45.100 0.022 0.000 0.976 539 G HN 0.528 nan 8.290 nan 0.000 0.487 540 V N 0.050 119.978 119.914 0.024 0.000 2.540 540 V HA 0.745 4.887 4.120 0.036 0.000 0.302 540 V C 0.151 176.262 176.094 0.028 0.000 1.035 540 V CA -0.730 61.586 62.300 0.028 0.000 0.873 540 V CB 1.405 33.245 31.823 0.028 0.000 0.992 540 V HN 1.133 nan 8.190 nan 0.000 0.428 541 A N 3.074 125.914 122.820 0.033 0.000 2.331 541 A HA 1.041 5.383 4.320 0.036 0.000 0.320 541 A C 0.171 177.781 177.584 0.043 0.000 1.138 541 A CA 0.147 52.204 52.037 0.033 0.000 0.790 541 A CB 1.527 20.544 19.000 0.029 0.000 1.206 541 A HN 1.761 nan 8.150 nan 0.000 0.470 542 G N 1.455 110.280 108.800 0.041 0.000 2.359 542 G HA2 0.449 4.431 3.960 0.036 0.000 0.293 542 G HA3 0.449 4.431 3.960 0.036 0.000 0.293 542 G C -3.391 171.531 174.900 0.037 0.000 1.300 542 G CA -0.371 44.759 45.100 0.050 0.000 0.888 542 G HN 0.735 nan 8.290 nan 0.000 0.541 543 P HA 0.451 nan 4.420 nan 0.000 0.275 543 P C -0.739 176.601 177.300 0.067 0.000 1.227 543 P CA -0.306 62.823 63.100 0.048 0.000 0.781 543 P CB 1.744 33.456 31.700 0.020 0.000 0.906 544 L N 4.539 125.831 121.223 0.116 0.000 2.259 544 L HA 0.265 4.627 4.340 0.036 0.000 0.288 544 L C -0.555 176.412 176.870 0.162 0.000 1.051 544 L CA -0.452 54.467 54.840 0.133 0.000 0.824 544 L CB -0.174 41.978 42.059 0.156 0.000 1.206 544 L HN 0.361 nan 8.230 nan 0.000 0.429 545 C N 6.324 125.683 119.300 0.098 0.000 2.383 545 C HA 0.501 4.983 4.460 0.036 0.000 0.350 545 C C 0.029 175.083 174.990 0.107 0.000 1.173 545 C CA -0.618 58.447 59.018 0.079 0.000 1.645 545 C CB -1.163 26.601 27.740 0.040 0.000 2.221 545 C HN 0.686 nan 8.230 nan 0.000 0.528 546 L N 4.279 125.605 121.223 0.172 0.000 2.409 546 L HA 0.464 4.826 4.340 0.036 0.000 0.272 546 L C -0.166 176.810 176.870 0.176 0.000 0.980 546 L CA 0.515 55.463 54.840 0.179 0.000 0.826 546 L CB 0.954 43.149 42.059 0.227 0.000 1.268 546 L HN 0.665 nan 8.230 nan 0.000 0.407 547 D N 4.216 124.680 120.400 0.107 0.000 2.689 547 D HA -0.245 4.417 4.640 0.036 0.000 0.237 547 D C 0.249 176.587 176.300 0.063 0.000 1.148 547 D CA 1.325 55.375 54.000 0.085 0.000 0.656 547 D CB -0.447 40.413 40.800 0.100 0.000 1.050 547 D HN 0.973 nan 8.370 nan 0.000 0.426 548 E N -2.191 118.034 120.200 0.041 0.000 3.286 548 E HA -0.263 4.108 4.350 0.036 0.000 0.292 548 E C 0.104 176.688 176.600 -0.027 0.000 0.928 548 E CA 1.174 57.580 56.400 0.010 0.000 0.982 548 E CB -0.494 29.212 29.700 0.008 0.000 1.500 548 E HN 0.499 nan 8.360 nan 0.000 0.441 549 K N 0.120 120.496 120.400 -0.041 0.000 2.395 549 K HA 0.499 4.840 4.320 0.036 0.000 0.247 549 K C -0.624 175.824 176.600 -0.253 0.000 0.973 549 K CA -0.687 55.480 56.287 -0.201 0.000 0.828 549 K CB 1.787 34.095 32.500 -0.321 0.000 1.272 549 K HN -0.043 nan 8.250 nan 0.000 0.439 550 E N 1.434 121.392 120.200 -0.404 0.000 2.176 550 E HA 0.354 4.726 4.350 0.036 0.000 0.267 550 E C -1.307 175.026 176.600 -0.445 0.000 0.893 550 E CA -0.526 55.716 56.400 -0.264 0.000 0.761 550 E CB 1.281 30.900 29.700 -0.135 0.000 1.133 550 E HN 0.244 nan 8.360 nan 0.000 0.409 551 F N 1.248 121.200 119.950 0.004 0.000 2.532 551 F HA 0.285 4.834 4.527 0.037 0.000 0.321 551 F C 0.282 176.085 175.800 0.005 0.000 1.089 551 F CA -1.009 56.993 58.000 0.004 0.000 0.926 551 F CB 1.729 40.732 39.000 0.005 0.000 1.168 551 F HN 0.119 nan 8.300 nan 0.000 0.459 552 Q N 2.867 122.786 119.800 0.198 0.000 2.400 552 Q HA 0.370 4.732 4.340 0.036 0.000 0.255 552 Q C -0.900 175.169 176.000 0.114 0.000 1.008 552 Q CA -0.516 55.355 55.803 0.113 0.000 0.841 552 Q CB 1.950 30.729 28.738 0.068 0.000 1.220 552 Q HN 0.397 nan 8.270 nan 0.000 0.474 553 V N 5.584 125.552 119.914 0.090 0.000 2.385 553 V HA 0.277 4.419 4.120 0.036 0.000 0.269 553 V C -1.909 174.210 176.094 0.040 0.000 1.043 553 V CA -1.526 60.808 62.300 0.057 0.000 0.906 553 V CB 0.915 32.759 31.823 0.035 0.000 0.995 553 V HN 0.519 nan 8.190 nan 0.000 0.467 554 P HA 0.413 nan 4.420 nan 0.000 0.285 554 P C -0.987 176.330 177.300 0.028 0.000 1.259 554 P CA -0.414 62.704 63.100 0.030 0.000 0.794 554 P CB 1.117 32.834 31.700 0.029 0.000 0.940 555 M N 2.438 122.054 119.600 0.026 0.000 2.151 555 M HA 0.451 4.953 4.480 0.036 0.000 0.290 555 M C -0.400 175.916 176.300 0.026 0.000 0.965 555 M CA -0.647 54.668 55.300 0.024 0.000 0.930 555 M CB 2.492 35.103 32.600 0.018 0.000 1.560 555 M HN 0.281 nan 8.290 nan 0.000 0.438 556 A N 2.595 125.433 122.820 0.030 0.000 2.279 556 A HA 0.733 5.075 4.320 0.036 0.000 0.306 556 A C -0.173 177.427 177.584 0.027 0.000 1.300 556 A CA -0.174 51.882 52.037 0.031 0.000 0.925 556 A CB 0.479 19.502 19.000 0.037 0.000 1.152 556 A HN 0.744 nan 8.150 nan 0.000 0.544 557 T N 0.283 114.852 114.554 0.024 0.000 2.853 557 T HA 0.533 4.905 4.350 0.036 0.000 0.311 557 T C 0.513 175.225 174.700 0.019 0.000 1.307 557 T CA 0.345 62.457 62.100 0.020 0.000 1.019 557 T CB 1.382 70.260 68.868 0.018 0.000 1.264 557 T HN 0.927 nan 8.240 nan 0.000 0.497 558 T N -0.657 113.907 114.554 0.017 0.000 3.132 558 T HA 0.376 4.748 4.350 0.036 0.000 0.274 558 T C 0.250 174.957 174.700 0.012 0.000 1.011 558 T CA -0.315 61.793 62.100 0.014 0.000 0.899 558 T CB -0.010 68.865 68.868 0.012 0.000 1.089 558 T HN 0.565 nan 8.240 nan 0.000 0.543 559 E N 1.553 121.762 120.200 0.015 0.000 2.081 559 E HA 0.512 4.884 4.350 0.036 0.000 0.281 559 E C 0.530 177.140 176.600 0.017 0.000 0.986 559 E CA -0.807 55.602 56.400 0.016 0.000 0.796 559 E CB 0.501 30.214 29.700 0.022 0.000 1.085 559 E HN 0.458 nan 8.360 nan 0.000 0.398 560 G N 2.629 111.436 108.800 0.011 0.000 2.414 560 G HA2 0.033 4.015 3.960 0.036 0.000 0.236 560 G HA3 0.033 4.015 3.960 0.036 0.000 0.236 560 G C 0.576 175.483 174.900 0.013 0.000 1.293 560 G CA 0.021 45.127 45.100 0.010 0.000 0.869 560 G HN 0.951 nan 8.290 nan 0.000 0.556 561 C N 0.953 120.261 119.300 0.014 0.000 5.189 561 C HA -0.195 4.287 4.460 0.036 0.000 0.253 561 C C 2.341 177.350 174.990 0.031 0.000 1.601 561 C CA 0.616 59.644 59.018 0.017 0.000 1.533 561 C CB -2.110 25.636 27.740 0.009 0.000 2.164 561 C HN 0.878 nan 8.230 nan 0.000 0.604 562 L N 1.515 122.762 121.223 0.040 0.000 1.994 562 L HA -0.043 4.319 4.340 0.036 0.000 0.208 562 L C 2.292 179.194 176.870 0.054 0.000 1.071 562 L CA 2.688 57.566 54.840 0.064 0.000 0.745 562 L CB -0.655 41.440 42.059 0.060 0.000 0.892 562 L HN 0.310 nan 8.230 nan 0.000 0.431 563 V N 0.315 120.250 119.914 0.036 0.000 2.343 563 V HA -0.284 3.858 4.120 0.036 0.000 0.247 563 V C 2.832 178.944 176.094 0.030 0.000 1.051 563 V CA 1.668 63.986 62.300 0.030 0.000 1.036 563 V CB -1.504 30.333 31.823 0.024 0.000 0.654 563 V HN 0.627 nan 8.190 nan 0.000 0.451 564 A N -0.687 122.149 122.820 0.027 0.000 1.902 564 A HA -0.244 4.098 4.320 0.036 0.000 0.217 564 A C 2.566 180.166 177.584 0.028 0.000 1.181 564 A CA 2.294 54.345 52.037 0.022 0.000 0.623 564 A CB -0.837 18.172 19.000 0.015 0.000 0.818 564 A HN 0.474 nan 8.150 nan 0.000 0.443 565 S N -1.026 114.695 115.700 0.036 0.000 2.356 565 S HA -0.145 4.347 4.470 0.036 0.000 0.223 565 S C 2.077 176.710 174.600 0.055 0.000 1.032 565 S CA 2.209 60.436 58.200 0.044 0.000 1.005 565 S CB -0.596 62.636 63.200 0.053 0.000 0.867 565 S HN 0.629 nan 8.310 nan 0.000 0.449 566 T N 1.686 116.276 114.554 0.061 0.000 2.788 566 T HA -0.069 4.303 4.350 0.036 0.000 0.268 566 T C 1.729 176.451 174.700 0.037 0.000 1.044 566 T CA 1.553 63.683 62.100 0.050 0.000 1.139 566 T CB -0.659 68.230 68.868 0.035 0.000 0.867 566 T HN 0.504 nan 8.240 nan 0.000 0.454 567 N N 0.817 119.537 118.700 0.033 0.000 2.166 567 N HA -0.078 4.684 4.740 0.036 0.000 0.186 567 N C 1.927 177.454 175.510 0.027 0.000 1.019 567 N CA 0.998 54.065 53.050 0.028 0.000 0.856 567 N CB -0.108 38.394 38.487 0.025 0.000 0.993 567 N HN 0.284 nan 8.380 nan 0.000 0.426 568 R N -0.560 119.956 120.500 0.027 0.000 2.092 568 R HA -0.041 4.321 4.340 0.036 0.000 0.231 568 R C 2.064 178.380 176.300 0.027 0.000 1.119 568 R CA 1.498 57.613 56.100 0.025 0.000 0.970 568 R CB -0.558 29.757 30.300 0.025 0.000 0.864 568 R HN 0.311 nan 8.270 nan 0.000 0.440 569 G N 0.066 108.885 108.800 0.032 0.000 2.408 569 G HA2 -0.253 3.729 3.960 0.036 0.000 0.217 569 G HA3 -0.253 3.729 3.960 0.036 0.000 0.217 569 G C 1.510 176.425 174.900 0.025 0.000 1.150 569 G CA 0.866 45.984 45.100 0.030 0.000 0.776 569 G HN 0.414 nan 8.290 nan 0.000 0.542 570 C N -0.060 119.257 119.300 0.027 0.000 2.429 570 C HA 0.049 4.531 4.460 0.036 0.000 0.277 570 C C 2.839 177.845 174.990 0.027 0.000 1.262 570 C CA 0.927 59.962 59.018 0.030 0.000 1.733 570 C CB -0.682 27.079 27.740 0.036 0.000 2.010 570 C HN 0.513 nan 8.230 nan 0.000 0.483 571 R N 1.886 122.400 120.500 0.024 0.000 2.083 571 R HA -0.079 4.283 4.340 0.036 0.000 0.237 571 R C 2.152 178.463 176.300 0.019 0.000 1.137 571 R CA 2.219 58.331 56.100 0.020 0.000 0.951 571 R CB -0.823 29.488 30.300 0.018 0.000 0.851 571 R HN 0.427 nan 8.270 nan 0.000 0.434 572 A N 0.393 123.224 122.820 0.019 0.000 1.902 572 A HA -0.110 4.232 4.320 0.036 0.000 0.217 572 A C 2.334 179.928 177.584 0.016 0.000 1.181 572 A CA 1.724 53.771 52.037 0.017 0.000 0.623 572 A CB -0.620 18.390 19.000 0.017 0.000 0.818 572 A HN 0.397 nan 8.150 nan 0.000 0.443 573 I N -0.481 120.098 120.570 0.016 0.000 2.252 573 I HA -0.189 4.003 4.170 0.036 0.000 0.245 573 I C 2.705 178.834 176.117 0.019 0.000 1.102 573 I CA 1.117 62.425 61.300 0.014 0.000 1.385 573 I CB -0.631 37.378 38.000 0.015 0.000 1.064 573 I HN 0.407 nan 8.210 nan 0.000 0.414 574 G N 0.977 109.790 108.800 0.022 0.000 2.418 574 G HA2 -0.186 3.796 3.960 0.036 0.000 0.217 574 G HA3 -0.186 3.796 3.960 0.036 0.000 0.217 574 G C 1.677 176.587 174.900 0.017 0.000 1.158 574 G CA 0.397 45.509 45.100 0.021 0.000 0.771 574 G HN 0.280 nan 8.290 nan 0.000 0.545 575 L N 0.771 122.004 121.223 0.016 0.000 2.362 575 L HA 0.092 4.454 4.340 0.036 0.000 0.219 575 L C 2.611 179.490 176.870 0.016 0.000 1.134 575 L CA 0.569 55.418 54.840 0.015 0.000 0.807 575 L CB -0.015 42.053 42.059 0.014 0.000 0.927 575 L HN 0.326 nan 8.230 nan 0.000 0.447 576 G N -1.637 107.174 108.800 0.018 0.000 3.284 576 G HA2 0.333 4.315 3.960 0.036 0.000 0.236 576 G HA3 0.333 4.315 3.960 0.036 0.000 0.236 576 G C 1.149 176.062 174.900 0.022 0.000 1.158 576 G CA 0.435 45.548 45.100 0.020 0.000 0.774 576 G HN 0.417 nan 8.290 nan 0.000 0.545 577 G N -1.457 107.356 108.800 0.020 0.000 2.176 577 G HA2 0.308 4.290 3.960 0.036 0.000 0.232 577 G HA3 0.308 4.290 3.960 0.036 0.000 0.232 577 G C 0.898 175.812 174.900 0.024 0.000 0.986 577 G CA 0.487 45.600 45.100 0.021 0.000 0.643 577 G HN 2.122 nan 8.290 nan 0.000 0.522 578 G N -1.245 107.570 108.800 0.025 0.000 2.712 578 G HA2 0.500 4.482 3.960 0.036 0.000 0.683 578 G HA3 0.500 4.482 3.960 0.036 0.000 0.683 578 G C 0.012 174.930 174.900 0.029 0.000 1.320 578 G CA 0.790 45.908 45.100 0.030 0.000 0.847 578 G HN 2.231 nan 8.290 nan 0.000 0.553 579 A N -0.317 122.524 122.820 0.035 0.000 2.330 579 A HA 0.970 5.312 4.320 0.036 0.000 0.329 579 A C 0.308 177.915 177.584 0.038 0.000 1.135 579 A CA 0.455 52.508 52.037 0.026 0.000 0.817 579 A CB 1.725 20.735 19.000 0.017 0.000 1.269 579 A HN 1.897 nan 8.150 nan 0.000 0.469 580 S N 0.096 115.815 115.700 0.032 0.000 2.513 580 S HA 0.797 5.289 4.470 0.036 0.000 0.299 580 S C -0.254 174.364 174.600 0.029 0.000 1.087 580 S CA -0.275 57.948 58.200 0.038 0.000 1.012 580 S CB 1.580 64.806 63.200 0.044 0.000 1.044 580 S HN 1.399 nan 8.310 nan 0.000 0.485 581 S N 2.262 117.980 115.700 0.029 0.000 2.618 581 S HA 0.843 5.334 4.470 0.036 0.000 0.277 581 S C -1.591 173.019 174.600 0.018 0.000 1.138 581 S CA -1.075 57.136 58.200 0.018 0.000 0.844 581 S CB 1.597 64.801 63.200 0.007 0.000 1.127 581 S HN 0.522 nan 8.310 nan 0.000 0.474 582 R N 0.544 121.049 120.500 0.010 0.000 2.626 582 R HA 0.519 4.881 4.340 0.036 0.000 0.274 582 R C -1.721 174.578 176.300 -0.001 0.000 1.031 582 R CA -0.675 55.429 56.100 0.007 0.000 0.898 582 R CB 1.804 32.108 30.300 0.007 0.000 1.222 582 R HN 0.614 nan 8.270 nan 0.000 0.455 583 V N 4.772 124.686 119.914 -0.001 0.000 2.383 583 V HA 0.226 4.367 4.120 0.036 0.000 0.275 583 V C 1.480 177.568 176.094 -0.010 0.000 1.036 583 V CA -0.168 62.128 62.300 -0.006 0.000 0.889 583 V CB 1.202 33.024 31.823 -0.002 0.000 0.985 583 V HN 0.614 nan 8.190 nan 0.000 0.459 584 L N 3.971 125.182 121.223 -0.019 0.000 2.354 584 L HA 0.537 4.899 4.340 0.036 0.000 0.212 584 L C 0.887 177.740 176.870 -0.028 0.000 1.091 584 L CA 0.771 55.595 54.840 -0.027 0.000 0.828 584 L CB -0.048 41.986 42.059 -0.041 0.000 0.973 584 L HN 0.728 nan 8.230 nan 0.000 0.461 585 A N -0.706 122.099 122.820 -0.025 0.000 2.608 585 A HA 0.605 4.947 4.320 0.036 0.000 0.292 585 A C -1.958 175.620 177.584 -0.010 0.000 1.066 585 A CA -0.422 51.602 52.037 -0.022 0.000 0.676 585 A CB 1.740 20.718 19.000 -0.037 0.000 1.277 585 A HN -0.040 nan 8.150 nan 0.000 0.413 586 D N -0.310 120.090 120.400 -0.000 0.000 2.763 586 D HA 0.565 5.227 4.640 0.036 0.000 0.235 586 D C -0.552 175.762 176.300 0.023 0.000 1.334 586 D CA 0.867 54.874 54.000 0.012 0.000 0.950 586 D CB 1.501 42.311 40.800 0.017 0.000 1.433 586 D HN 1.520 nan 8.370 nan 0.000 0.580 587 G N 2.441 111.258 108.800 0.028 0.000 2.139 587 G HA2 0.380 4.362 3.960 0.036 0.000 0.315 587 G HA3 0.380 4.362 3.960 0.036 0.000 0.315 587 G C -1.016 173.916 174.900 0.054 0.000 1.599 587 G CA -0.901 44.226 45.100 0.045 0.000 0.960 587 G HN 0.370 nan 8.290 nan 0.000 0.615 588 M N 2.417 122.063 119.600 0.076 0.000 2.241 588 M HA 0.764 5.266 4.480 0.036 0.000 0.335 588 M C 0.776 177.146 176.300 0.117 0.000 1.122 588 M CA -0.237 55.115 55.300 0.086 0.000 1.164 588 M CB 1.033 33.685 32.600 0.088 0.000 1.459 588 M HN 0.860 nan 8.290 nan 0.000 0.461 589 T N 1.428 116.052 114.554 0.118 0.000 2.916 589 T HA 0.888 5.260 4.350 0.036 0.000 0.292 589 T C -1.048 173.758 174.700 0.176 0.000 1.064 589 T CA -1.003 61.191 62.100 0.157 0.000 1.011 589 T CB 1.686 70.622 68.868 0.114 0.000 1.152 589 T HN 0.745 nan 8.240 nan 0.000 0.510 590 R N -0.175 120.471 120.500 0.244 0.000 2.548 590 R HA 0.661 5.023 4.340 0.036 0.000 0.280 590 R C -0.604 175.899 176.300 0.338 0.000 1.061 590 R CA -0.485 55.754 56.100 0.231 0.000 0.915 590 R CB 1.634 32.039 30.300 0.175 0.000 1.210 590 R HN 1.154 nan 8.270 nan 0.000 0.442 591 G N 5.479 114.467 108.800 0.313 0.000 3.678 591 G HA2 0.365 4.347 3.960 0.036 0.000 0.344 591 G HA3 0.365 4.347 3.960 0.036 0.000 0.344 591 G C -2.528 172.605 174.900 0.389 0.000 1.450 591 G CA -1.202 44.157 45.100 0.431 0.000 1.078 591 G HN 0.465 nan 8.290 nan 0.000 0.474 592 P HA 0.276 nan 4.420 nan 0.000 0.274 592 P C -0.375 177.001 177.300 0.126 0.000 1.246 592 P CA -0.352 62.873 63.100 0.209 0.000 0.795 592 P CB 2.389 34.196 31.700 0.178 0.000 1.006 593 V N 2.256 122.162 119.914 -0.013 0.000 2.487 593 V HA 0.485 4.627 4.120 0.036 0.000 0.298 593 V C -0.352 175.620 176.094 -0.203 0.000 1.028 593 V CA -0.753 61.370 62.300 -0.294 0.000 0.860 593 V CB 1.443 32.999 31.823 -0.445 0.000 0.991 593 V HN 0.468 nan 8.190 nan 0.000 0.427 594 V N 4.866 124.641 119.914 -0.231 0.000 2.960 594 V HA 0.877 5.018 4.120 0.036 0.000 0.315 594 V C -0.721 175.273 176.094 -0.167 0.000 1.087 594 V CA -1.042 61.177 62.300 -0.134 0.000 0.982 594 V CB 2.118 33.904 31.823 -0.062 0.000 1.039 594 V HN 1.076 nan 8.190 nan 0.000 0.437 595 R N 2.550 122.988 120.500 -0.103 0.000 2.686 595 R HA 0.873 5.235 4.340 0.036 0.000 0.283 595 R C -1.596 174.669 176.300 -0.059 0.000 0.978 595 R CA -0.775 55.269 56.100 -0.093 0.000 0.897 595 R CB 1.762 32.016 30.300 -0.077 0.000 1.192 595 R HN 0.657 nan 8.270 nan 0.000 0.457 596 L N 2.156 123.339 121.223 -0.066 0.000 2.304 596 L HA 0.528 4.889 4.340 0.036 0.000 0.268 596 L C -1.687 175.166 176.870 -0.029 0.000 1.010 596 L CA -2.336 52.475 54.840 -0.048 0.000 0.813 596 L CB 1.998 44.009 42.059 -0.080 0.000 1.315 596 L HN 0.483 nan 8.230 nan 0.000 0.445 597 P HA -0.059 nan 4.420 nan 0.000 0.216 597 P C -0.363 176.931 177.300 -0.010 0.000 1.150 597 P CA 1.247 64.343 63.100 -0.007 0.000 0.837 597 P CB 0.286 31.987 31.700 0.002 0.000 0.786 598 R N -2.654 117.838 120.500 -0.014 0.000 2.808 598 R HA 0.535 4.897 4.340 0.036 0.000 0.272 598 R C 0.787 177.074 176.300 -0.022 0.000 0.995 598 R CA -0.540 55.553 56.100 -0.013 0.000 0.917 598 R CB 0.659 30.956 30.300 -0.005 0.000 1.217 598 R HN -0.168 nan 8.270 nan 0.000 0.471 599 A N 0.401 123.210 122.820 -0.018 0.000 1.972 599 A HA -0.128 4.213 4.320 0.036 0.000 0.219 599 A C 1.760 179.331 177.584 -0.022 0.000 1.169 599 A CA 1.586 53.610 52.037 -0.022 0.000 0.635 599 A CB -0.615 18.378 19.000 -0.012 0.000 0.810 599 A HN 0.727 nan 8.150 nan 0.000 0.446 600 C N -0.197 119.096 119.300 -0.012 0.000 2.435 600 C HA -0.069 4.413 4.460 0.036 0.000 0.279 600 C C 2.219 177.203 174.990 -0.010 0.000 1.321 600 C CA 0.885 59.900 59.018 -0.005 0.000 1.752 600 C CB -0.999 26.744 27.740 0.004 0.000 1.959 600 C HN 0.603 nan 8.230 nan 0.000 0.500 601 D N 1.250 121.638 120.400 -0.020 0.000 2.123 601 D HA -0.081 4.581 4.640 0.036 0.000 0.200 601 D C 2.309 178.548 176.300 -0.102 0.000 0.976 601 D CA 1.813 55.793 54.000 -0.034 0.000 0.831 601 D CB -0.586 40.200 40.800 -0.023 0.000 0.974 601 D HN 0.608 nan 8.370 nan 0.000 0.469 602 S N 1.230 116.870 115.700 -0.101 0.000 2.382 602 S HA -0.066 4.426 4.470 0.036 0.000 0.228 602 S C 2.222 176.751 174.600 -0.118 0.000 1.027 602 S CA 1.091 59.208 58.200 -0.137 0.000 0.991 602 S CB -0.324 62.812 63.200 -0.108 0.000 0.823 602 S HN 0.241 nan 8.310 nan 0.000 0.469 603 A N 1.901 124.680 122.820 -0.068 0.000 1.933 603 A HA -0.116 4.226 4.320 0.036 0.000 0.218 603 A C 2.205 179.771 177.584 -0.030 0.000 1.175 603 A CA 1.605 53.617 52.037 -0.040 0.000 0.628 603 A CB -0.836 18.154 19.000 -0.017 0.000 0.814 603 A HN 0.710 nan 8.150 nan 0.000 0.444 604 E N -0.112 120.069 120.200 -0.032 0.000 2.051 604 E HA -0.146 4.226 4.350 0.036 0.000 0.192 604 E C 1.861 178.439 176.600 -0.037 0.000 0.991 604 E CA 1.578 57.989 56.400 0.019 0.000 0.799 604 E CB -0.158 29.581 29.700 0.065 0.000 0.748 604 E HN 0.308 nan 8.360 nan 0.000 0.449 605 V N 1.659 121.384 119.914 -0.315 0.000 2.332 605 V HA -0.275 3.867 4.120 0.036 0.000 0.248 605 V C 2.563 178.586 176.094 -0.118 0.000 1.055 605 V CA 2.201 64.163 62.300 -0.563 0.000 1.038 605 V CB -0.612 30.748 31.823 -0.771 0.000 0.651 605 V HN 0.307 nan 8.190 nan 0.000 0.450 606 K N 0.352 120.703 120.400 -0.082 0.000 2.032 606 K HA -0.211 4.131 4.320 0.036 0.000 0.209 606 K C 2.205 178.835 176.600 0.051 0.000 1.048 606 K CA 1.725 58.001 56.287 -0.017 0.000 0.927 606 K CB -0.366 32.108 32.500 -0.042 0.000 0.712 606 K HN 0.422 nan 8.250 nan 0.000 0.441 607 A N 0.330 123.193 122.820 0.071 0.000 1.933 607 A HA -0.198 4.144 4.320 0.036 0.000 0.218 607 A C 1.917 179.599 177.584 0.162 0.000 1.175 607 A CA 1.447 53.541 52.037 0.093 0.000 0.628 607 A CB -1.018 18.038 19.000 0.093 0.000 0.814 607 A HN 0.728 nan 8.150 nan 0.000 0.444 608 W N 0.474 121.793 121.300 0.032 0.000 2.355 608 W HA -0.112 4.558 4.660 0.016 0.000 0.309 608 W C 1.694 178.239 176.519 0.043 0.000 1.206 608 W CA 1.752 59.144 57.345 0.079 0.000 1.284 608 W CB -0.191 29.398 29.460 0.215 0.000 1.145 608 W HN 0.239 nan 8.180 nan 0.000 0.502 609 L N 0.388 121.849 121.223 0.397 0.000 2.353 609 L HA -0.154 4.208 4.340 0.036 0.000 0.220 609 L C 1.724 178.627 176.870 0.054 0.000 1.133 609 L CA 1.267 56.249 54.840 0.237 0.000 0.798 609 L CB -0.590 41.586 42.059 0.196 0.000 0.922 609 L HN 0.056 nan 8.230 nan 0.000 0.445 610 E N -0.788 119.422 120.200 0.016 0.000 2.479 610 E HA -0.008 4.363 4.350 0.036 0.000 0.193 610 E C 0.729 177.283 176.600 -0.077 0.000 1.049 610 E CA 0.095 56.471 56.400 -0.041 0.000 0.870 610 E CB 0.273 29.957 29.700 -0.028 0.000 0.944 610 E HN 0.445 nan 8.360 nan 0.000 0.492 611 T N -1.628 112.856 114.554 -0.117 0.000 2.899 611 T HA 0.122 4.494 4.350 0.036 0.000 0.284 611 T C 1.483 176.098 174.700 -0.141 0.000 1.004 611 T CA -0.236 61.777 62.100 -0.144 0.000 1.043 611 T CB 1.762 70.508 68.868 -0.204 0.000 1.013 611 T HN -0.015 nan 8.240 nan 0.000 0.518 612 S N 0.943 116.582 115.700 -0.102 0.000 2.399 612 S HA -0.163 4.328 4.470 0.036 0.000 0.231 612 S C 1.493 176.049 174.600 -0.074 0.000 1.022 612 S CA 1.032 59.205 58.200 -0.045 0.000 0.983 612 S CB -0.676 62.503 63.200 -0.036 0.000 0.803 612 S HN 0.822 nan 8.310 nan 0.000 0.480 613 E N 1.911 122.007 120.200 -0.173 0.000 2.107 613 E HA 0.146 4.517 4.350 0.036 0.000 0.191 613 E C 2.285 178.618 176.600 -0.445 0.000 0.982 613 E CA 0.935 57.194 56.400 -0.235 0.000 0.809 613 E CB -1.044 28.523 29.700 -0.222 0.000 0.756 613 E HN 0.613 nan 8.360 nan 0.000 0.459 614 G N 0.531 108.902 108.800 -0.716 0.000 2.404 614 G HA2 -0.274 3.707 3.960 0.036 0.000 0.215 614 G HA3 -0.274 3.707 3.960 0.036 0.000 0.215 614 G C 1.411 175.985 174.900 -0.542 0.000 1.174 614 G CA 0.574 44.892 45.100 -1.304 0.000 0.780 614 G HN 0.274 nan 8.290 nan 0.000 0.537 615 F N 2.509 122.244 119.950 -0.358 0.000 2.171 615 F HA 0.107 4.654 4.527 0.033 0.000 0.300 615 F C 2.721 178.454 175.800 -0.112 0.000 1.090 615 F CA 1.140 59.037 58.000 -0.172 0.000 1.293 615 F CB -0.229 38.687 39.000 -0.139 0.000 1.013 615 F HN 0.222 nan 8.300 nan 0.000 0.486 616 A N -0.239 122.473 122.820 -0.181 0.000 1.933 616 A HA -0.106 4.235 4.320 0.036 0.000 0.218 616 A C 2.298 179.771 177.584 -0.185 0.000 1.175 616 A CA 1.895 53.810 52.037 -0.203 0.000 0.628 616 A CB -1.329 17.624 19.000 -0.078 0.000 0.814 616 A HN 0.262 nan 8.150 nan 0.000 0.444 617 V N 0.520 120.343 119.914 -0.152 0.000 2.307 617 V HA -0.220 3.922 4.120 0.036 0.000 0.245 617 V C 2.421 178.527 176.094 0.019 0.000 1.045 617 V CA 1.661 63.940 62.300 -0.036 0.000 1.024 617 V CB -0.640 31.172 31.823 -0.019 0.000 0.651 617 V HN 0.500 nan 8.190 nan 0.000 0.449 618 I N 0.335 120.905 120.570 -0.000 0.000 2.252 618 I HA -0.215 3.977 4.170 0.036 0.000 0.245 618 I C 2.430 178.560 176.117 0.023 0.000 1.102 618 I CA 1.749 63.109 61.300 0.101 0.000 1.385 618 I CB -1.177 36.916 38.000 0.155 0.000 1.064 618 I HN 0.391 nan 8.210 nan 0.000 0.414 619 K N 1.107 121.342 120.400 -0.274 0.000 2.147 619 K HA -0.228 4.114 4.320 0.036 0.000 0.205 619 K C 2.080 178.654 176.600 -0.044 0.000 1.049 619 K CA 1.507 57.619 56.287 -0.290 0.000 0.936 619 K CB -0.008 32.079 32.500 -0.689 0.000 0.722 619 K HN 0.309 nan 8.250 nan 0.000 0.446 620 E N -0.101 120.077 120.200 -0.037 0.000 2.047 620 E HA -0.185 4.187 4.350 0.036 0.000 0.191 620 E C 1.772 178.416 176.600 0.073 0.000 0.987 620 E CA 1.072 57.485 56.400 0.021 0.000 0.799 620 E CB -0.130 29.581 29.700 0.019 0.000 0.752 620 E HN 0.434 nan 8.360 nan 0.000 0.449 621 A N 0.415 123.299 122.820 0.105 0.000 1.930 621 A HA -0.138 4.204 4.320 0.036 0.000 0.217 621 A C 1.991 179.651 177.584 0.127 0.000 1.175 621 A CA 1.045 53.151 52.037 0.115 0.000 0.627 621 A CB -0.817 18.269 19.000 0.144 0.000 0.815 621 A HN 0.500 nan 8.150 nan 0.000 0.443 622 F N 1.013 120.980 119.950 0.029 0.000 2.113 622 F HA -0.167 4.382 4.527 0.036 0.000 0.297 622 F C 1.440 177.250 175.800 0.016 0.000 1.103 622 F CA 1.935 59.951 58.000 0.027 0.000 1.248 622 F CB 0.036 39.082 39.000 0.077 0.000 0.999 622 F HN 0.221 nan 8.300 nan 0.000 0.475 623 D N -0.527 120.068 120.400 0.324 0.000 2.348 623 D HA -0.094 4.568 4.640 0.036 0.000 0.216 623 D C 2.333 178.678 176.300 0.075 0.000 0.970 623 D CA 1.137 55.262 54.000 0.208 0.000 0.889 623 D CB -0.370 40.521 40.800 0.151 0.000 0.912 623 D HN 0.349 nan 8.370 nan 0.000 0.524 624 S N -0.500 115.225 115.700 0.042 0.000 2.522 624 S HA -0.099 4.393 4.470 0.036 0.000 0.227 624 S C 1.879 176.466 174.600 -0.021 0.000 0.986 624 S CA 1.083 59.287 58.200 0.008 0.000 0.929 624 S CB -0.569 62.638 63.200 0.012 0.000 0.769 624 S HN 0.289 nan 8.310 nan 0.000 0.529 625 T N -1.588 112.934 114.554 -0.054 0.000 3.055 625 T HA 0.238 4.610 4.350 0.036 0.000 0.265 625 T C 0.692 175.363 174.700 -0.047 0.000 1.111 625 T CA 0.554 62.605 62.100 -0.080 0.000 1.118 625 T CB -0.211 68.555 68.868 -0.171 0.000 0.909 625 T HN 0.402 nan 8.240 nan 0.000 0.501 626 S N -1.012 114.675 115.700 -0.021 0.000 2.552 626 S HA 0.452 4.944 4.470 0.036 0.000 0.272 626 S C 0.197 174.788 174.600 -0.016 0.000 1.150 626 S CA -0.950 57.257 58.200 0.011 0.000 0.849 626 S CB 1.470 64.711 63.200 0.069 0.000 1.113 626 S HN 0.205 nan 8.310 nan 0.000 0.458 627 R N 1.084 121.520 120.500 -0.108 0.000 2.115 627 R HA 0.082 4.444 4.340 0.036 0.000 0.230 627 R C 0.843 176.939 176.300 -0.341 0.000 1.111 627 R CA 1.707 57.628 56.100 -0.298 0.000 0.976 627 R CB -0.242 29.728 30.300 -0.550 0.000 0.870 627 R HN 0.655 nan 8.270 nan 0.000 0.445 628 F N 0.190 120.163 119.950 0.037 0.000 2.765 628 F HA 0.264 4.812 4.527 0.036 0.000 0.302 628 F C 0.877 176.724 175.800 0.079 0.000 1.111 628 F CA -0.437 57.592 58.000 0.048 0.000 1.359 628 F CB 0.357 39.379 39.000 0.036 0.000 1.097 628 F HN -0.095 nan 8.300 nan 0.000 0.577 629 A N 1.553 124.509 122.820 0.226 0.000 2.316 629 A HA 0.604 4.946 4.320 0.036 0.000 0.311 629 A C -0.079 177.674 177.584 0.282 0.000 1.339 629 A CA -0.485 51.715 52.037 0.272 0.000 0.960 629 A CB 0.003 19.138 19.000 0.224 0.000 1.152 629 A HN 0.032 nan 8.150 nan 0.000 0.547 630 R N 2.711 123.357 120.500 0.245 0.000 2.422 630 R HA 0.260 4.622 4.340 0.036 0.000 0.307 630 R C -1.114 175.234 176.300 0.081 0.000 1.004 630 R CA -0.966 55.229 56.100 0.158 0.000 0.882 630 R CB 0.998 31.364 30.300 0.110 0.000 1.164 630 R HN 0.651 nan 8.270 nan 0.000 0.489 631 L N 3.327 124.524 121.223 -0.043 0.000 2.534 631 L HA -0.008 4.354 4.340 0.036 0.000 0.271 631 L C 1.112 178.005 176.870 0.039 0.000 1.178 631 L CA 1.058 55.761 54.840 -0.229 0.000 0.907 631 L CB 0.549 42.325 42.059 -0.471 0.000 1.164 631 L HN 0.553 nan 8.230 nan 0.000 0.482 632 Q N 4.219 124.054 119.800 0.059 0.000 2.200 632 Q HA 0.103 4.465 4.340 0.036 0.000 0.197 632 Q C -0.256 175.807 176.000 0.105 0.000 0.953 632 Q CA 0.960 56.822 55.803 0.098 0.000 0.851 632 Q CB 0.308 29.069 28.738 0.038 0.000 0.938 632 Q HN 0.746 nan 8.270 nan 0.000 0.488 633 K N -1.114 119.327 120.400 0.069 0.000 2.578 633 K HA 0.568 4.910 4.320 0.036 0.000 0.287 633 K C -1.784 174.818 176.600 0.003 0.000 1.010 633 K CA -0.854 55.408 56.287 -0.042 0.000 0.889 633 K CB 1.153 33.587 32.500 -0.110 0.000 1.514 633 K HN -0.181 nan 8.250 nan 0.000 0.424 634 L N 1.167 122.350 121.223 -0.067 0.000 2.386 634 L HA 0.463 4.825 4.340 0.036 0.000 0.271 634 L C -1.608 175.270 176.870 0.013 0.000 0.993 634 L CA -0.281 54.516 54.840 -0.071 0.000 0.819 634 L CB 1.709 43.718 42.059 -0.082 0.000 1.294 634 L HN 0.871 nan 8.230 nan 0.000 0.414 635 H N 1.002 120.048 119.070 -0.040 0.000 2.823 635 H HA 0.658 5.238 4.556 0.040 0.000 0.332 635 H C -0.874 174.533 175.328 0.132 0.000 0.980 635 H CA -0.420 55.650 56.048 0.037 0.000 1.286 635 H CB 1.272 31.063 29.762 0.047 0.000 1.541 635 H HN 0.649 nan 8.280 nan 0.000 0.521 636 T N 1.667 116.068 114.554 -0.256 0.000 2.888 636 T HA 0.633 5.005 4.350 0.036 0.000 0.284 636 T C -0.475 174.058 174.700 -0.278 0.000 1.017 636 T CA -0.967 61.025 62.100 -0.180 0.000 1.022 636 T CB 1.640 70.440 68.868 -0.114 0.000 1.013 636 T HN 0.471 nan 8.240 nan 0.000 0.465 637 S N 1.761 117.333 115.700 -0.213 0.000 2.548 637 S HA 0.635 5.127 4.470 0.036 0.000 0.276 637 S C -1.049 173.502 174.600 -0.082 0.000 1.129 637 S CA -0.910 57.180 58.200 -0.184 0.000 0.931 637 S CB 0.675 63.710 63.200 -0.275 0.000 1.068 637 S HN 0.756 nan 8.310 nan 0.000 0.480 638 I N 3.246 123.791 120.570 -0.042 0.000 2.437 638 I HA 0.666 4.858 4.170 0.036 0.000 0.298 638 I C 0.039 176.177 176.117 0.035 0.000 0.984 638 I CA -0.700 60.598 61.300 -0.003 0.000 1.214 638 I CB 1.853 39.837 38.000 -0.027 0.000 1.365 638 I HN 0.799 nan 8.210 nan 0.000 0.469 639 A N 4.927 127.793 122.820 0.076 0.000 2.815 639 A HA 0.659 5.000 4.320 0.036 0.000 0.318 639 A C 0.306 177.919 177.584 0.048 0.000 1.186 639 A CA 0.127 52.212 52.037 0.079 0.000 0.754 639 A CB 0.380 19.479 19.000 0.164 0.000 1.151 639 A HN 1.078 nan 8.150 nan 0.000 0.452 640 G N 2.845 111.656 108.800 0.019 0.000 2.561 640 G HA2 -0.377 3.605 3.960 0.036 0.000 0.289 640 G HA3 -0.377 3.605 3.960 0.036 0.000 0.289 640 G C 1.085 175.978 174.900 -0.011 0.000 1.169 640 G CA 0.846 45.950 45.100 0.006 0.000 0.980 640 G HN 1.627 nan 8.290 nan 0.000 0.550 641 R N 1.248 121.737 120.500 -0.018 0.000 2.313 641 R HA 0.167 4.529 4.340 0.036 0.000 0.199 641 R C 0.225 176.484 176.300 -0.068 0.000 0.958 641 R CA 0.626 56.703 56.100 -0.038 0.000 1.047 641 R CB -0.244 30.038 30.300 -0.030 0.000 0.955 641 R HN 0.358 nan 8.270 nan 0.000 0.481 642 N N 1.282 119.941 118.700 -0.068 0.000 2.524 642 N HA 0.259 5.021 4.740 0.036 0.000 0.283 642 N C -1.380 174.015 175.510 -0.191 0.000 1.142 642 N CA -0.518 52.437 53.050 -0.157 0.000 0.984 642 N CB 1.617 40.023 38.487 -0.135 0.000 1.155 642 N HN 0.096 nan 8.380 nan 0.000 0.467 643 L N 2.467 123.495 121.223 -0.326 0.000 2.409 643 L HA 0.457 4.819 4.340 0.036 0.000 0.272 643 L C -1.831 174.785 176.870 -0.423 0.000 0.980 643 L CA -0.639 54.046 54.840 -0.259 0.000 0.826 643 L CB 0.813 42.764 42.059 -0.179 0.000 1.268 643 L HN 0.431 nan 8.230 nan 0.000 0.407 644 Y N 5.663 125.819 120.300 -0.240 0.000 2.328 644 Y HA 0.633 5.204 4.550 0.035 0.000 0.337 644 Y C -0.137 175.651 175.900 -0.186 0.000 1.008 644 Y CA -0.453 57.466 58.100 -0.302 0.000 1.129 644 Y CB 1.393 39.369 38.460 -0.806 0.000 1.185 644 Y HN 0.396 nan 8.280 nan 0.000 0.476 645 I N 4.191 124.853 120.570 0.155 0.000 2.382 645 I HA 0.402 4.594 4.170 0.036 0.000 0.286 645 I C -0.272 176.054 176.117 0.348 0.000 1.002 645 I CA -0.788 60.609 61.300 0.161 0.000 1.135 645 I CB 1.583 39.620 38.000 0.063 0.000 1.288 645 I HN 0.459 nan 8.210 nan 0.000 0.448 646 R N 6.211 126.917 120.500 0.342 0.000 2.204 646 R HA 0.438 4.799 4.340 0.036 0.000 0.341 646 R C -1.339 175.066 176.300 0.174 0.000 1.035 646 R CA -0.512 55.794 56.100 0.343 0.000 0.887 646 R CB 0.488 30.950 30.300 0.270 0.000 1.114 646 R HN 0.340 nan 8.270 nan 0.000 0.473 647 F N 2.527 122.581 119.950 0.173 0.000 2.410 647 F HA 0.227 4.777 4.527 0.039 0.000 0.348 647 F C 0.614 176.449 175.800 0.059 0.000 1.106 647 F CA 0.065 58.124 58.000 0.098 0.000 1.163 647 F CB 1.402 40.501 39.000 0.164 0.000 1.129 647 F HN 0.381 nan 8.300 nan 0.000 0.516 648 Q N 2.558 122.439 119.800 0.136 0.000 2.337 648 Q HA 0.618 4.980 4.340 0.036 0.000 0.270 648 Q C -1.212 174.808 176.000 0.033 0.000 1.043 648 Q CA -0.506 55.352 55.803 0.091 0.000 0.794 648 Q CB 1.985 30.752 28.738 0.049 0.000 1.281 648 Q HN 0.716 nan 8.270 nan 0.000 0.446 649 S N 2.728 118.477 115.700 0.081 0.000 2.550 649 S HA 0.566 5.058 4.470 0.036 0.000 0.270 649 S C -1.206 173.468 174.600 0.123 0.000 1.145 649 S CA -0.734 57.519 58.200 0.088 0.000 0.852 649 S CB 1.378 64.669 63.200 0.152 0.000 1.119 649 S HN 0.732 nan 8.310 nan 0.000 0.465 650 R N 0.850 121.422 120.500 0.119 0.000 2.637 650 R HA 0.486 4.848 4.340 0.036 0.000 0.269 650 R C 0.226 176.616 176.300 0.149 0.000 1.089 650 R CA 0.362 56.530 56.100 0.114 0.000 1.177 650 R CB 0.726 31.090 30.300 0.107 0.000 1.091 650 R HN 0.765 nan 8.270 nan 0.000 0.540 651 S N -0.874 114.898 115.700 0.119 0.000 3.022 651 S HA 0.256 4.748 4.470 0.036 0.000 0.247 651 S C 0.622 175.241 174.600 0.031 0.000 0.845 651 S CA -0.279 57.989 58.200 0.115 0.000 1.104 651 S CB 0.611 63.858 63.200 0.078 0.000 1.228 651 S HN 1.094 nan 8.310 nan 0.000 0.532 652 G N 2.978 111.815 108.800 0.061 0.000 2.574 652 G HA2 -0.309 3.673 3.960 0.036 0.000 0.286 652 G HA3 -0.309 3.673 3.960 0.036 0.000 0.286 652 G C 0.009 174.838 174.900 -0.118 0.000 1.212 652 G CA 0.678 45.729 45.100 -0.080 0.000 0.979 652 G HN 0.462 nan 8.290 nan 0.000 0.557 653 D N 1.979 122.249 120.400 -0.217 0.000 2.340 653 D HA 0.418 5.080 4.640 0.036 0.000 0.217 653 D C 1.243 177.462 176.300 -0.135 0.000 1.081 653 D CA 0.821 54.734 54.000 -0.145 0.000 0.842 653 D CB 0.244 40.959 40.800 -0.141 0.000 0.934 653 D HN 0.745 nan 8.370 nan 0.000 0.511 654 A N 0.978 123.710 122.820 -0.148 0.000 2.302 654 A HA 0.237 4.579 4.320 0.036 0.000 0.285 654 A C 1.282 178.829 177.584 -0.062 0.000 1.105 654 A CA -0.443 51.530 52.037 -0.106 0.000 0.816 654 A CB 1.196 20.132 19.000 -0.106 0.000 1.067 654 A HN -0.000 nan 8.150 nan 0.000 0.489 655 M N 1.496 121.062 119.600 -0.056 0.000 2.202 655 M HA -0.055 4.447 4.480 0.036 0.000 0.262 655 M C 1.384 177.683 176.300 -0.002 0.000 1.063 655 M CA 2.561 57.840 55.300 -0.036 0.000 1.097 655 M CB -0.749 31.823 32.600 -0.047 0.000 1.382 655 M HN 1.679 nan 8.290 nan 0.000 0.413 656 G N -0.614 108.186 108.800 -0.000 0.000 2.175 656 G HA2 -0.257 3.725 3.960 0.036 0.000 0.244 656 G HA3 -0.257 3.725 3.960 0.036 0.000 0.244 656 G C 0.862 175.787 174.900 0.041 0.000 0.982 656 G CA 0.619 45.736 45.100 0.029 0.000 0.641 656 G HN 0.401 nan 8.290 nan 0.000 0.527 657 M N 0.360 119.979 119.600 0.031 0.000 2.108 657 M HA -0.074 4.428 4.480 0.036 0.000 0.261 657 M C 2.366 178.678 176.300 0.020 0.000 1.066 657 M CA 1.806 57.128 55.300 0.036 0.000 1.107 657 M CB -0.955 31.664 32.600 0.032 0.000 1.356 657 M HN 0.381 nan 8.290 nan 0.000 0.406 658 N N 0.095 118.799 118.700 0.007 0.000 2.080 658 N HA -0.093 4.669 4.740 0.036 0.000 0.189 658 N C 1.782 177.277 175.510 -0.025 0.000 1.036 658 N CA 1.341 54.386 53.050 -0.009 0.000 0.846 658 N CB -0.248 38.234 38.487 -0.009 0.000 1.015 658 N HN 0.379 nan 8.380 nan 0.000 0.423 659 M N 0.304 119.897 119.600 -0.012 0.000 2.065 659 M HA -0.178 4.324 4.480 0.036 0.000 0.259 659 M C 1.909 178.163 176.300 -0.077 0.000 1.069 659 M CA 1.433 56.718 55.300 -0.025 0.000 1.110 659 M CB -0.321 32.299 32.600 0.033 0.000 1.328 659 M HN 0.028 nan 8.290 nan 0.000 0.405 660 I N 0.010 120.585 120.570 0.009 0.000 2.286 660 I HA -0.229 3.963 4.170 0.036 0.000 0.248 660 I C 2.496 178.573 176.117 -0.067 0.000 1.115 660 I CA 1.469 62.810 61.300 0.069 0.000 1.392 660 I CB -0.712 37.407 38.000 0.198 0.000 1.065 660 I HN 0.182 nan 8.210 nan 0.000 0.418 661 S N -0.101 115.563 115.700 -0.059 0.000 2.383 661 S HA -0.168 4.324 4.470 0.036 0.000 0.227 661 S C 1.997 176.500 174.600 -0.163 0.000 1.026 661 S CA 1.097 59.247 58.200 -0.084 0.000 0.981 661 S CB -0.178 62.999 63.200 -0.038 0.000 0.818 661 S HN 0.397 nan 8.310 nan 0.000 0.472 662 K N 0.754 121.047 120.400 -0.179 0.000 2.026 662 K HA -0.051 4.291 4.320 0.036 0.000 0.208 662 K C 2.410 178.804 176.600 -0.342 0.000 1.048 662 K CA 1.185 57.350 56.287 -0.203 0.000 0.929 662 K CB -0.604 31.799 32.500 -0.161 0.000 0.713 662 K HN 0.405 nan 8.250 nan 0.000 0.439 663 G N 0.252 108.693 108.800 -0.598 0.000 2.440 663 G HA2 -0.253 3.729 3.960 0.036 0.000 0.218 663 G HA3 -0.253 3.729 3.960 0.036 0.000 0.218 663 G C 1.463 175.846 174.900 -0.862 0.000 1.154 663 G CA 1.419 45.840 45.100 -1.133 0.000 0.767 663 G HN 0.245 nan 8.290 nan 0.000 0.552 664 T N 0.881 115.059 114.554 -0.626 0.000 2.684 664 T HA -0.088 4.283 4.350 0.036 0.000 0.267 664 T C 2.199 176.695 174.700 -0.341 0.000 1.036 664 T CA 1.625 63.382 62.100 -0.572 0.000 1.148 664 T CB -0.203 68.386 68.868 -0.465 0.000 0.863 664 T HN 0.497 nan 8.240 nan 0.000 0.436 665 E N 0.695 120.756 120.200 -0.232 0.000 2.058 665 E HA -0.150 4.222 4.350 0.036 0.000 0.194 665 E C 2.306 178.853 176.600 -0.089 0.000 0.997 665 E CA 1.050 57.373 56.400 -0.129 0.000 0.801 665 E CB -0.090 29.544 29.700 -0.109 0.000 0.746 665 E HN 0.372 nan 8.360 nan 0.000 0.450 666 K N 0.404 120.734 120.400 -0.117 0.000 2.057 666 K HA -0.117 4.225 4.320 0.036 0.000 0.206 666 K C 2.136 178.755 176.600 0.033 0.000 1.050 666 K CA 1.050 57.307 56.287 -0.050 0.000 0.935 666 K CB -0.077 32.376 32.500 -0.080 0.000 0.715 666 K HN 0.088 nan 8.250 nan 0.000 0.439 667 A N 1.120 123.971 122.820 0.052 0.000 1.902 667 A HA -0.128 4.214 4.320 0.036 0.000 0.217 667 A C 2.049 179.774 177.584 0.235 0.000 1.181 667 A CA 1.234 53.404 52.037 0.222 0.000 0.623 667 A CB -0.559 18.693 19.000 0.421 0.000 0.818 667 A HN 0.283 nan 8.150 nan 0.000 0.443 668 L N -0.874 120.440 121.223 0.150 0.000 2.093 668 L HA -0.125 4.237 4.340 0.036 0.000 0.208 668 L C 2.871 179.835 176.870 0.157 0.000 1.085 668 L CA 1.355 56.295 54.840 0.167 0.000 0.755 668 L CB -0.459 41.656 42.059 0.093 0.000 0.904 668 L HN 0.490 nan 8.230 nan 0.000 0.435 669 S N 0.194 115.958 115.700 0.108 0.000 2.368 669 S HA -0.226 4.266 4.470 0.036 0.000 0.225 669 S C 2.046 176.752 174.600 0.176 0.000 1.030 669 S CA 1.731 59.996 58.200 0.107 0.000 0.999 669 S CB -0.008 63.223 63.200 0.053 0.000 0.844 669 S HN 0.252 nan 8.310 nan 0.000 0.459 670 K N 1.104 121.616 120.400 0.188 0.000 2.025 670 K HA 0.023 4.365 4.320 0.036 0.000 0.207 670 K C 1.973 178.767 176.600 0.324 0.000 1.049 670 K CA 1.420 57.855 56.287 0.246 0.000 0.933 670 K CB -0.968 31.681 32.500 0.249 0.000 0.714 670 K HN 0.359 nan 8.250 nan 0.000 0.438 671 L N 0.945 122.341 121.223 0.287 0.000 2.127 671 L HA -0.169 4.192 4.340 0.036 0.000 0.211 671 L C 2.276 179.303 176.870 0.262 0.000 1.089 671 L CA 2.000 56.987 54.840 0.245 0.000 0.757 671 L CB -0.802 41.389 42.059 0.220 0.000 0.899 671 L HN 0.500 nan 8.230 nan 0.000 0.434 672 H N -0.505 118.655 119.070 0.151 0.000 2.491 672 H HA -0.111 4.468 4.556 0.038 0.000 0.290 672 H C 1.751 177.116 175.328 0.061 0.000 1.050 672 H CA 1.483 57.594 56.048 0.106 0.000 1.309 672 H CB 0.430 30.232 29.762 0.066 0.000 1.392 672 H HN 0.570 nan 8.280 nan 0.000 0.554 673 E N -0.456 119.784 120.200 0.066 0.000 2.152 673 E HA -0.152 4.219 4.350 0.036 0.000 0.192 673 E C 1.375 177.793 176.600 -0.303 0.000 0.983 673 E CA 0.805 57.144 56.400 -0.102 0.000 0.818 673 E CB 0.080 29.740 29.700 -0.066 0.000 0.758 673 E HN 0.549 nan 8.360 nan 0.000 0.467 674 Y N -1.191 118.940 120.300 -0.281 0.000 2.448 674 Y HA 0.074 4.643 4.550 0.033 0.000 0.289 674 Y C 0.415 175.756 175.900 -0.932 0.000 1.114 674 Y CA 0.434 58.172 58.100 -0.602 0.000 1.235 674 Y CB 0.523 38.484 38.460 -0.831 0.000 1.045 674 Y HN -0.104 nan 8.280 nan 0.000 0.554 675 F N 0.967 120.791 119.950 -0.210 0.000 2.660 675 F HA 0.341 4.880 4.527 0.020 0.000 0.352 675 F C -1.906 173.678 175.800 -0.361 0.000 1.257 675 F CA -2.354 55.503 58.000 -0.239 0.000 1.200 675 F CB 1.115 39.987 39.000 -0.212 0.000 1.473 675 F HN -0.174 nan 8.300 nan 0.000 0.561 676 P HA -0.163 nan 4.420 nan 0.000 0.225 676 P C 0.737 177.913 177.300 -0.207 0.000 1.148 676 P CA 1.400 64.201 63.100 -0.498 0.000 0.779 676 P CB 0.372 31.905 31.700 -0.277 0.000 0.780 677 E N -0.882 119.283 120.200 -0.058 0.000 2.427 677 E HA 0.027 4.398 4.350 0.036 0.000 0.196 677 E C 1.181 177.818 176.600 0.062 0.000 1.028 677 E CA -0.144 56.268 56.400 0.021 0.000 0.864 677 E CB -0.177 29.540 29.700 0.027 0.000 0.813 677 E HN 0.293 nan 8.360 nan 0.000 0.514 678 M N 2.028 121.679 119.600 0.085 0.000 2.219 678 M HA -0.005 4.497 4.480 0.036 0.000 0.353 678 M C -0.340 176.076 176.300 0.193 0.000 1.304 678 M CA 0.261 55.633 55.300 0.119 0.000 1.115 678 M CB 0.689 33.361 32.600 0.119 0.000 1.664 678 M HN -0.152 nan 8.290 nan 0.000 0.459 679 Q N 5.444 125.292 119.800 0.079 0.000 2.307 679 Q HA 0.435 4.797 4.340 0.036 0.000 0.262 679 Q C -1.541 174.461 176.000 0.002 0.000 0.961 679 Q CA -0.598 55.228 55.803 0.038 0.000 0.882 679 Q CB 1.225 29.971 28.738 0.013 0.000 1.264 679 Q HN 0.843 nan 8.270 nan 0.000 0.446 680 I N 5.591 126.148 120.570 -0.021 0.000 2.308 680 I HA -0.021 4.171 4.170 0.036 0.000 0.293 680 I C 0.738 176.837 176.117 -0.031 0.000 1.078 680 I CA -0.270 61.014 61.300 -0.027 0.000 1.292 680 I CB 0.837 38.813 38.000 -0.040 0.000 1.423 680 I HN 0.740 nan 8.210 nan 0.000 0.493 681 L N 7.048 128.249 121.223 -0.036 0.000 2.068 681 L HA 0.286 4.648 4.340 0.036 0.000 0.204 681 L C 0.805 177.668 176.870 -0.012 0.000 1.076 681 L CA 1.184 56.007 54.840 -0.029 0.000 0.753 681 L CB -0.083 41.948 42.059 -0.046 0.000 0.910 681 L HN 0.694 nan 8.230 nan 0.000 0.439 682 A N -2.841 119.976 122.820 -0.004 0.000 2.532 682 A HA 0.451 4.793 4.320 0.036 0.000 0.296 682 A C 0.530 178.133 177.584 0.032 0.000 1.058 682 A CA -0.181 51.866 52.037 0.018 0.000 0.729 682 A CB 0.492 19.514 19.000 0.037 0.000 1.285 682 A HN -0.161 nan 8.150 nan 0.000 0.396 683 V N 0.931 120.861 119.914 0.027 0.000 2.688 683 V HA -0.052 4.090 4.120 0.036 0.000 0.256 683 V C 1.300 177.437 176.094 0.071 0.000 1.084 683 V CA 2.444 64.762 62.300 0.031 0.000 1.103 683 V CB -0.055 31.770 31.823 0.003 0.000 0.688 683 V HN 0.886 nan 8.190 nan 0.000 0.480 684 S N -0.335 115.415 115.700 0.084 0.000 2.659 684 S HA 0.607 5.099 4.470 0.036 0.000 0.312 684 S C 0.506 175.194 174.600 0.146 0.000 1.114 684 S CA -0.062 58.213 58.200 0.124 0.000 1.063 684 S CB 1.417 64.679 63.200 0.102 0.000 0.996 684 S HN 0.354 nan 8.310 nan 0.000 0.478 685 G N 2.974 111.905 108.800 0.218 0.000 3.605 685 G HA2 0.216 4.198 3.960 0.036 0.000 0.277 685 G HA3 0.216 4.198 3.960 0.036 0.000 0.277 685 G C 0.401 175.493 174.900 0.319 0.000 1.093 685 G CA -0.543 44.726 45.100 0.282 0.000 0.821 685 G HN 0.799 nan 8.290 nan 0.000 0.532 686 N N -1.547 117.295 118.700 0.237 0.000 2.828 686 N HA -0.230 4.532 4.740 0.036 0.000 0.248 686 N C 0.366 176.016 175.510 0.233 0.000 1.044 686 N CA 0.769 53.933 53.050 0.189 0.000 0.851 686 N CB -1.563 37.005 38.487 0.136 0.000 1.136 686 N HN 0.501 nan 8.380 nan 0.000 0.572 687 Y N -0.130 120.257 120.300 0.145 0.000 2.457 687 Y HA 0.225 4.798 4.550 0.039 0.000 0.263 687 Y C 1.734 177.721 175.900 0.145 0.000 1.164 687 Y CA -0.029 58.149 58.100 0.129 0.000 1.274 687 Y CB -0.061 38.526 38.460 0.213 0.000 1.097 687 Y HN 0.364 nan 8.280 nan 0.000 0.523 688 C N -0.804 118.584 119.300 0.147 0.000 2.455 688 C HA -0.090 4.392 4.460 0.036 0.000 0.281 688 C C 1.193 176.186 174.990 0.005 0.000 1.237 688 C CA 1.150 60.222 59.018 0.091 0.000 1.726 688 C CB -1.250 26.561 27.740 0.117 0.000 2.068 688 C HN 0.331 nan 8.230 nan 0.000 0.466 689 T N 0.751 115.310 114.554 0.009 0.000 2.824 689 T HA 0.396 4.767 4.350 0.036 0.000 0.280 689 T C -1.039 173.694 174.700 0.056 0.000 0.995 689 T CA 0.083 62.211 62.100 0.046 0.000 1.009 689 T CB 1.400 70.288 68.868 0.034 0.000 0.955 689 T HN 0.335 nan 8.240 nan 0.000 0.452 690 D N 2.086 122.527 120.400 0.068 0.000 2.329 690 D HA 0.324 4.986 4.640 0.036 0.000 0.232 690 D C 0.034 176.368 176.300 0.056 0.000 1.088 690 D CA -0.456 53.582 54.000 0.064 0.000 0.835 690 D CB 0.397 41.238 40.800 0.069 0.000 1.078 690 D HN 0.492 nan 8.370 nan 0.000 0.495 691 K N 0.910 121.342 120.400 0.053 0.000 3.281 691 K HA -0.228 4.114 4.320 0.036 0.000 0.295 691 K C -0.672 175.949 176.600 0.035 0.000 1.233 691 K CA 0.726 57.039 56.287 0.045 0.000 0.866 691 K CB -0.929 31.598 32.500 0.045 0.000 1.265 691 K HN 0.331 nan 8.250 nan 0.000 0.482 692 K N 0.125 120.546 120.400 0.034 0.000 2.464 692 K HA 0.341 4.682 4.320 0.036 0.000 0.253 692 K C -2.723 173.889 176.600 0.020 0.000 0.933 692 K CA -1.982 54.321 56.287 0.025 0.000 0.801 692 K CB 1.633 34.152 32.500 0.032 0.000 1.271 692 K HN -0.221 nan 8.250 nan 0.000 0.430 693 P HA 0.252 nan 4.420 nan 0.000 0.271 693 P C -1.359 175.945 177.300 0.007 0.000 1.220 693 P CA -0.348 62.750 63.100 -0.004 0.000 0.768 693 P CB 1.105 32.788 31.700 -0.029 0.000 0.848 694 A N 2.411 125.244 122.820 0.021 0.000 2.517 694 A HA 0.565 4.907 4.320 0.036 0.000 0.297 694 A C 0.870 178.491 177.584 0.063 0.000 1.050 694 A CA -0.147 51.909 52.037 0.032 0.000 0.694 694 A CB 1.247 20.263 19.000 0.028 0.000 1.277 694 A HN 0.401 nan 8.150 nan 0.000 0.400 695 A N 1.783 124.643 122.820 0.067 0.000 1.972 695 A HA -0.048 4.294 4.320 0.036 0.000 0.219 695 A C 1.780 179.443 177.584 0.131 0.000 1.169 695 A CA 1.787 53.900 52.037 0.127 0.000 0.635 695 A CB -0.592 18.470 19.000 0.104 0.000 0.810 695 A HN 1.228 nan 8.150 nan 0.000 0.446 696 I N -0.165 120.431 120.570 0.045 0.000 2.286 696 I HA -0.277 3.914 4.170 0.036 0.000 0.248 696 I C 1.819 177.923 176.117 -0.023 0.000 1.115 696 I CA 1.559 62.839 61.300 -0.033 0.000 1.392 696 I CB -0.146 37.759 38.000 -0.158 0.000 1.065 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.318 119.039 118.700 0.034 0.000 2.216 697 N HA -0.232 4.530 4.740 0.036 0.000 0.183 697 N C 1.444 177.027 175.510 0.121 0.000 1.017 697 N CA 1.353 54.436 53.050 0.056 0.000 0.861 697 N CB -0.562 37.972 38.487 0.078 0.000 0.986 697 N HN 0.620 nan 8.380 nan 0.000 0.428 698 W N 1.405 122.692 121.300 -0.022 0.000 2.381 698 W HA -0.013 4.669 4.660 0.036 0.000 0.301 698 W C 1.394 177.901 176.519 -0.019 0.000 1.205 698 W CA 0.735 58.077 57.345 -0.005 0.000 1.285 698 W CB -0.107 29.366 29.460 0.021 0.000 1.133 698 W HN -0.026 nan 8.180 nan 0.000 0.521 699 I N 0.484 121.040 120.570 -0.024 0.000 2.400 699 I HA -0.180 4.012 4.170 0.036 0.000 0.248 699 I C 1.887 177.895 176.117 -0.182 0.000 1.109 699 I CA 1.267 62.473 61.300 -0.157 0.000 1.425 699 I CB -0.342 37.643 38.000 -0.024 0.000 1.094 699 I HN -0.118 nan 8.210 nan 0.000 0.425 700 E N 0.613 120.724 120.200 -0.148 0.000 2.460 700 E HA 0.245 4.617 4.350 0.036 0.000 0.200 700 E C 0.725 177.246 176.600 -0.132 0.000 1.011 700 E CA 0.307 56.606 56.400 -0.169 0.000 0.912 700 E CB 0.610 30.174 29.700 -0.226 0.000 0.953 700 E HN 0.433 nan 8.360 nan 0.000 0.494 701 G N 2.076 110.813 108.800 -0.105 0.000 2.787 701 G HA2 -0.263 3.719 3.960 0.036 0.000 0.685 701 G HA3 -0.263 3.719 3.960 0.036 0.000 0.685 701 G C -0.617 174.262 174.900 -0.034 0.000 1.437 701 G CA -0.220 44.839 45.100 -0.069 0.000 0.872 701 G HN 0.193 nan 8.290 nan 0.000 0.566 702 R N 0.534 121.032 120.500 -0.004 0.000 2.536 702 R HA 0.588 4.950 4.340 0.036 0.000 0.269 702 R C 0.940 177.258 176.300 0.030 0.000 1.113 702 R CA 0.814 56.924 56.100 0.017 0.000 0.948 702 R CB 1.014 31.332 30.300 0.031 0.000 1.237 702 R HN 2.818 nan 8.270 nan 0.000 0.441 703 G N 3.245 112.065 108.800 0.033 0.000 2.536 703 G HA2 -0.322 3.660 3.960 0.036 0.000 0.280 703 G HA3 -0.322 3.660 3.960 0.036 0.000 0.280 703 G C -1.049 173.864 174.900 0.022 0.000 1.152 703 G CA 0.192 45.313 45.100 0.034 0.000 0.970 703 G HN 0.505 nan 8.290 nan 0.000 0.549 704 K N 0.748 121.161 120.400 0.022 0.000 2.185 704 K HA 0.656 4.998 4.320 0.036 0.000 0.269 704 K C -0.444 176.159 176.600 0.005 0.000 0.987 704 K CA -0.088 56.205 56.287 0.011 0.000 0.865 704 K CB 1.745 34.251 32.500 0.009 0.000 1.090 704 K HN 0.436 nan 8.250 nan 0.000 0.450 705 S N 1.726 117.419 115.700 -0.012 0.000 2.442 705 S HA 0.529 5.021 4.470 0.036 0.000 0.297 705 S C -0.727 173.859 174.600 -0.023 0.000 1.131 705 S CA -0.845 57.337 58.200 -0.029 0.000 1.092 705 S CB 0.963 64.129 63.200 -0.056 0.000 0.998 705 S HN 0.262 nan 8.310 nan 0.000 0.478 706 V N 3.036 122.939 119.914 -0.019 0.000 3.007 706 V HA 0.707 4.848 4.120 0.036 0.000 0.311 706 V C -0.612 175.473 176.094 -0.014 0.000 1.120 706 V CA -0.777 61.514 62.300 -0.014 0.000 0.980 706 V CB 2.103 33.922 31.823 -0.007 0.000 1.033 706 V HN 0.593 nan 8.190 nan 0.000 0.429 707 V N 3.100 123.008 119.914 -0.010 0.000 2.789 707 V HA 0.870 5.012 4.120 0.036 0.000 0.311 707 V C -0.823 175.270 176.094 -0.001 0.000 1.073 707 V CA -0.211 62.086 62.300 -0.005 0.000 0.921 707 V CB 1.787 33.609 31.823 -0.002 0.000 1.009 707 V HN 1.351 nan 8.190 nan 0.000 0.426 708 C N 5.678 124.975 119.300 -0.005 0.000 2.994 708 C HA 1.007 5.489 4.460 0.036 0.000 0.305 708 C C -1.045 173.924 174.990 -0.034 0.000 1.251 708 C CA 0.001 59.012 59.018 -0.011 0.000 1.478 708 C CB 1.405 29.135 27.740 -0.017 0.000 1.922 708 C HN 1.186 nan 8.230 nan 0.000 0.472 709 E N 2.862 123.037 120.200 -0.041 0.000 2.430 709 E HA 0.829 5.201 4.350 0.036 0.000 0.279 709 E C -1.138 175.402 176.600 -0.100 0.000 1.003 709 E CA -0.781 55.546 56.400 -0.122 0.000 0.801 709 E CB 1.887 31.562 29.700 -0.041 0.000 1.313 709 E HN 1.825 nan 8.360 nan 0.000 0.459 710 A N 0.560 123.265 122.820 -0.193 0.000 2.608 710 A HA 0.579 4.921 4.320 0.036 0.000 0.292 710 A C -1.709 175.818 177.584 -0.095 0.000 1.066 710 A CA -0.685 51.300 52.037 -0.088 0.000 0.676 710 A CB 1.841 20.804 19.000 -0.062 0.000 1.277 710 A HN 0.370 nan 8.150 nan 0.000 0.413 711 V N 2.353 122.275 119.914 0.013 0.000 2.444 711 V HA 0.450 4.592 4.120 0.036 0.000 0.294 711 V C -0.847 175.267 176.094 0.034 0.000 1.022 711 V CA -0.486 61.852 62.300 0.062 0.000 0.850 711 V CB 1.465 33.361 31.823 0.122 0.000 0.992 711 V HN 0.647 nan 8.190 nan 0.000 0.426 712 I N 6.330 126.916 120.570 0.028 0.000 2.312 712 I HA 0.420 4.611 4.170 0.036 0.000 0.290 712 I C -2.431 173.705 176.117 0.030 0.000 1.008 712 I CA -2.942 58.372 61.300 0.022 0.000 1.226 712 I CB 1.249 39.257 38.000 0.013 0.000 1.371 712 I HN 0.335 nan 8.210 nan 0.000 0.468 713 P HA 0.079 nan 4.420 nan 0.000 0.267 713 P C 0.758 178.073 177.300 0.024 0.000 1.200 713 P CA 0.066 63.183 63.100 0.027 0.000 0.772 713 P CB 0.890 32.603 31.700 0.023 0.000 0.855 714 A N 4.023 126.857 122.820 0.024 0.000 1.927 714 A HA -0.285 4.056 4.320 0.036 0.000 0.220 714 A C 2.070 179.666 177.584 0.019 0.000 1.185 714 A CA 1.995 54.045 52.037 0.021 0.000 0.639 714 A CB -1.144 17.867 19.000 0.020 0.000 0.820 714 A HN 0.567 nan 8.150 nan 0.000 0.451 715 K N -0.654 119.756 120.400 0.018 0.000 2.147 715 K HA -0.057 4.285 4.320 0.036 0.000 0.205 715 K C 1.725 178.336 176.600 0.018 0.000 1.049 715 K CA 1.358 57.655 56.287 0.017 0.000 0.936 715 K CB -0.172 32.337 32.500 0.015 0.000 0.722 715 K HN 0.292 nan 8.250 nan 0.000 0.446 716 V N 0.314 120.239 119.914 0.018 0.000 2.453 716 V HA -0.181 3.961 4.120 0.036 0.000 0.247 716 V C 2.135 178.241 176.094 0.021 0.000 1.048 716 V CA 1.198 63.509 62.300 0.019 0.000 1.049 716 V CB 0.023 31.857 31.823 0.018 0.000 0.672 716 V HN 0.115 nan 8.190 nan 0.000 0.457 717 V N -0.033 119.894 119.914 0.021 0.000 2.343 717 V HA -0.243 3.899 4.120 0.036 0.000 0.247 717 V C 2.578 178.687 176.094 0.025 0.000 1.051 717 V CA 2.007 64.320 62.300 0.022 0.000 1.036 717 V CB -0.757 31.079 31.823 0.021 0.000 0.654 717 V HN 0.459 nan 8.190 nan 0.000 0.451 718 R N -0.135 120.379 120.500 0.023 0.000 2.062 718 R HA -0.118 4.244 4.340 0.036 0.000 0.231 718 R C 2.365 178.683 176.300 0.030 0.000 1.136 718 R CA 1.744 57.859 56.100 0.026 0.000 0.948 718 R CB -0.232 30.081 30.300 0.021 0.000 0.845 718 R HN 0.601 nan 8.270 nan 0.000 0.430 719 E N -0.288 119.926 120.200 0.024 0.000 2.112 719 E HA -0.075 4.297 4.350 0.036 0.000 0.190 719 E C 1.916 178.529 176.600 0.022 0.000 0.979 719 E CA 0.899 57.312 56.400 0.022 0.000 0.814 719 E CB 0.314 30.024 29.700 0.016 0.000 0.762 719 E HN 0.085 nan 8.360 nan 0.000 0.460 720 V N 0.840 120.768 119.914 0.023 0.000 2.492 720 V HA -0.068 4.074 4.120 0.036 0.000 0.241 720 V C 1.956 178.068 176.094 0.030 0.000 1.041 720 V CA 0.924 63.238 62.300 0.022 0.000 1.057 720 V CB -0.054 31.781 31.823 0.020 0.000 0.711 720 V HN 0.205 nan 8.190 nan 0.000 0.468 721 L N -0.416 120.828 121.223 0.035 0.000 2.509 721 L HA 0.173 4.535 4.340 0.036 0.000 0.222 721 L C 0.771 177.684 176.870 0.070 0.000 1.123 721 L CA 0.129 54.996 54.840 0.045 0.000 0.856 721 L CB -0.124 41.955 42.059 0.034 0.000 0.985 721 L HN 0.234 nan 8.230 nan 0.000 0.456 722 K N 0.723 121.166 120.400 0.071 0.000 3.117 722 K HA -0.176 4.166 4.320 0.036 0.000 0.269 722 K C 0.139 176.787 176.600 0.081 0.000 1.098 722 K CA 0.993 57.345 56.287 0.109 0.000 0.785 722 K CB -2.251 30.374 32.500 0.208 0.000 1.242 722 K HN 0.475 nan 8.250 nan 0.000 0.491 723 T N -1.689 112.888 114.554 0.038 0.000 2.612 723 T HA 0.583 4.955 4.350 0.036 0.000 0.296 723 T C -1.127 173.578 174.700 0.009 0.000 1.148 723 T CA 0.327 62.430 62.100 0.006 0.000 1.077 723 T CB 1.694 70.554 68.868 -0.014 0.000 1.591 723 T HN 0.271 nan 8.240 nan 0.000 0.479 724 T N -1.187 113.367 114.554 0.001 0.000 2.924 724 T HA 0.492 4.864 4.350 0.036 0.000 0.291 724 T C 1.064 175.769 174.700 0.009 0.000 1.045 724 T CA -0.200 61.904 62.100 0.007 0.000 1.015 724 T CB 1.107 69.978 68.868 0.004 0.000 1.103 724 T HN 0.454 nan 8.240 nan 0.000 0.496 725 T N 0.432 114.995 114.554 0.014 0.000 2.788 725 T HA -0.102 4.269 4.350 0.036 0.000 0.268 725 T C 1.645 176.356 174.700 0.017 0.000 1.044 725 T CA 1.779 63.891 62.100 0.019 0.000 1.139 725 T CB -0.365 68.518 68.868 0.026 0.000 0.867 725 T HN 0.828 nan 8.240 nan 0.000 0.454 726 E N 0.734 120.942 120.200 0.013 0.000 2.077 726 E HA -0.134 4.237 4.350 0.036 0.000 0.193 726 E C 2.406 179.010 176.600 0.006 0.000 0.989 726 E CA 1.059 57.465 56.400 0.010 0.000 0.800 726 E CB -0.187 29.517 29.700 0.007 0.000 0.746 726 E HN 0.477 nan 8.360 nan 0.000 0.452 727 A N 1.015 123.834 122.820 -0.000 0.000 1.902 727 A HA -0.171 4.170 4.320 0.036 0.000 0.217 727 A C 2.189 179.770 177.584 -0.005 0.000 1.181 727 A CA 1.448 53.481 52.037 -0.008 0.000 0.623 727 A CB -0.381 18.608 19.000 -0.020 0.000 0.818 727 A HN 0.273 nan 8.150 nan 0.000 0.443 728 M N -0.479 119.121 119.600 0.001 0.000 2.086 728 M HA -0.091 4.411 4.480 0.036 0.000 0.261 728 M C 2.207 178.515 176.300 0.013 0.000 1.067 728 M CA 1.443 56.746 55.300 0.005 0.000 1.116 728 M CB -1.122 31.484 32.600 0.011 0.000 1.348 728 M HN 0.428 nan 8.290 nan 0.000 0.407 729 I N -0.343 120.238 120.570 0.018 0.000 2.226 729 I HA -0.266 3.926 4.170 0.036 0.000 0.245 729 I C 2.360 178.490 176.117 0.021 0.000 1.100 729 I CA 1.151 62.466 61.300 0.025 0.000 1.374 729 I CB -0.370 37.648 38.000 0.030 0.000 1.057 729 I HN 0.237 nan 8.210 nan 0.000 0.413 730 E N 0.599 120.806 120.200 0.013 0.000 2.077 730 E HA -0.164 4.208 4.350 0.036 0.000 0.193 730 E C 2.180 178.785 176.600 0.008 0.000 0.989 730 E CA 1.163 57.568 56.400 0.009 0.000 0.800 730 E CB -0.136 29.566 29.700 0.003 0.000 0.746 730 E HN 0.229 nan 8.360 nan 0.000 0.452 731 V N 0.785 120.702 119.914 0.004 0.000 2.358 731 V HA -0.229 3.913 4.120 0.036 0.000 0.246 731 V C 2.125 178.227 176.094 0.012 0.000 1.047 731 V CA 1.887 64.188 62.300 0.002 0.000 1.035 731 V CB -0.681 31.137 31.823 -0.007 0.000 0.658 731 V HN 0.328 nan 8.190 nan 0.000 0.452 732 N N 0.318 119.030 118.700 0.019 0.000 2.069 732 N HA -0.149 4.613 4.740 0.036 0.000 0.191 732 N C 1.655 177.189 175.510 0.041 0.000 1.031 732 N CA 1.745 54.814 53.050 0.032 0.000 0.852 732 N CB -0.211 38.298 38.487 0.037 0.000 1.018 732 N HN 0.470 nan 8.380 nan 0.000 0.423 733 I N 0.186 120.777 120.570 0.036 0.000 2.252 733 I HA -0.207 3.985 4.170 0.036 0.000 0.245 733 I C 1.452 177.591 176.117 0.037 0.000 1.102 733 I CA 0.891 62.214 61.300 0.038 0.000 1.385 733 I CB -0.315 37.703 38.000 0.030 0.000 1.064 733 I HN 0.265 nan 8.210 nan 0.000 0.414 734 N N 0.566 119.282 118.700 0.026 0.000 2.446 734 N HA -0.114 4.648 4.740 0.036 0.000 0.179 734 N C 1.661 177.182 175.510 0.018 0.000 1.054 734 N CA 0.756 53.818 53.050 0.020 0.000 0.905 734 N CB 0.251 38.745 38.487 0.011 0.000 0.973 734 N HN 0.468 nan 8.380 nan 0.000 0.448 735 K N 0.806 121.218 120.400 0.019 0.000 2.214 735 K HA 0.119 4.461 4.320 0.036 0.000 0.210 735 K C 1.138 177.752 176.600 0.024 0.000 1.036 735 K CA 0.201 56.495 56.287 0.011 0.000 0.958 735 K CB 0.208 32.709 32.500 0.002 0.000 0.973 735 K HN -0.139 nan 8.250 nan 0.000 0.466 736 N N 1.004 119.731 118.700 0.046 0.000 2.396 736 N HA -0.041 4.721 4.740 0.036 0.000 0.180 736 N C 1.702 177.316 175.510 0.172 0.000 1.028 736 N CA 0.881 53.980 53.050 0.081 0.000 0.893 736 N CB 0.137 38.678 38.487 0.089 0.000 0.967 736 N HN 0.247 nan 8.380 nan 0.000 0.440 737 L N -0.811 120.501 121.223 0.148 0.000 2.546 737 L HA 0.137 4.498 4.340 0.036 0.000 0.182 737 L C 2.071 179.034 176.870 0.155 0.000 1.167 737 L CA 0.229 55.184 54.840 0.190 0.000 0.845 737 L CB -0.665 41.452 42.059 0.097 0.000 1.134 737 L HN -0.179 nan 8.230 nan 0.000 0.500 738 V N 0.780 120.745 119.914 0.084 0.000 2.295 738 V HA -0.187 3.955 4.120 0.036 0.000 0.246 738 V C 2.605 178.725 176.094 0.043 0.000 1.049 738 V CA 2.162 64.497 62.300 0.059 0.000 1.024 738 V CB -1.460 30.384 31.823 0.035 0.000 0.648 738 V HN 0.607 nan 8.190 nan 0.000 0.447 739 G N -0.487 108.329 108.800 0.027 0.000 2.421 739 G HA2 -0.241 3.741 3.960 0.036 0.000 0.216 739 G HA3 -0.241 3.741 3.960 0.036 0.000 0.216 739 G C 1.843 176.727 174.900 -0.026 0.000 1.171 739 G CA 1.192 46.291 45.100 -0.002 0.000 0.775 739 G HN 0.508 nan 8.290 nan 0.000 0.543 740 S N 0.980 116.657 115.700 -0.039 0.000 2.382 740 S HA -0.001 4.490 4.470 0.036 0.000 0.228 740 S C 2.748 177.288 174.600 -0.099 0.000 1.027 740 S CA 1.163 59.267 58.200 -0.159 0.000 0.991 740 S CB -0.312 62.674 63.200 -0.356 0.000 0.823 740 S HN 0.594 nan 8.310 nan 0.000 0.469 741 A N 1.708 124.564 122.820 0.060 0.000 1.898 741 A HA -0.048 4.294 4.320 0.036 0.000 0.216 741 A C 2.063 179.661 177.584 0.023 0.000 1.181 741 A CA 1.295 53.388 52.037 0.093 0.000 0.620 741 A CB -0.474 18.601 19.000 0.125 0.000 0.819 741 A HN 0.357 nan 8.150 nan 0.000 0.442 742 M N -0.282 119.323 119.600 0.007 0.000 2.213 742 M HA -0.038 4.464 4.480 0.036 0.000 0.263 742 M C 2.238 178.523 176.300 -0.024 0.000 1.062 742 M CA 1.362 56.659 55.300 -0.006 0.000 1.105 742 M CB -1.509 31.088 32.600 -0.006 0.000 1.385 742 M HN 0.465 nan 8.290 nan 0.000 0.417 743 A N -0.547 122.245 122.820 -0.046 0.000 2.208 743 A HA 0.390 4.732 4.320 0.036 0.000 0.209 743 A C 1.518 179.058 177.584 -0.073 0.000 1.161 743 A CA 0.811 52.810 52.037 -0.064 0.000 0.782 743 A CB -0.849 18.098 19.000 -0.088 0.000 0.816 743 A HN 0.641 nan 8.150 nan 0.000 0.477 744 G N -0.109 108.652 108.800 -0.064 0.000 2.298 744 G HA2 -0.169 3.813 3.960 0.036 0.000 0.287 744 G HA3 -0.169 3.813 3.960 0.036 0.000 0.287 744 G C 0.175 175.010 174.900 -0.108 0.000 1.075 744 G CA 0.574 45.639 45.100 -0.059 0.000 0.960 744 G HN 1.111 nan 8.290 nan 0.000 0.502 745 S N -0.534 115.056 115.700 -0.184 0.000 2.554 745 S HA 0.746 5.238 4.470 0.036 0.000 0.278 745 S C 0.393 174.795 174.600 -0.330 0.000 1.242 745 S CA -0.868 57.144 58.200 -0.314 0.000 1.051 745 S CB 0.475 63.367 63.200 -0.513 0.000 0.986 745 S HN 0.422 nan 8.310 nan 0.000 0.502 746 I N 4.251 124.625 120.570 -0.328 0.000 2.390 746 I HA 0.399 4.590 4.170 0.036 0.000 0.283 746 I C 1.252 177.003 176.117 -0.609 0.000 1.016 746 I CA 0.136 61.229 61.300 -0.345 0.000 1.151 746 I CB 0.203 38.085 38.000 -0.197 0.000 1.293 746 I HN 1.044 nan 8.210 nan 0.000 0.458 747 G N 4.840 113.029 108.800 -1.019 0.000 2.176 747 G HA2 -0.211 3.771 3.960 0.036 0.000 0.253 747 G HA3 -0.211 3.771 3.960 0.036 0.000 0.253 747 G C 0.813 175.314 174.900 -0.666 0.000 0.979 747 G CA 0.010 44.327 45.100 -1.305 0.000 0.641 747 G HN 0.904 nan 8.290 nan 0.000 0.530 748 G N -0.111 108.260 108.800 -0.715 0.000 4.084 748 G HA2 0.483 4.465 3.960 0.036 0.000 0.293 748 G HA3 0.483 4.465 3.960 0.036 0.000 0.293 748 G C 0.113 174.679 174.900 -0.558 0.000 1.303 748 G CA -0.442 44.356 45.100 -0.504 0.000 1.289 748 G HN 0.407 nan 8.290 nan 0.000 0.609 749 Y N 1.485 121.694 120.300 -0.152 0.000 2.960 749 Y HA 0.245 4.816 4.550 0.036 0.000 0.393 749 Y C 0.722 176.621 175.900 -0.002 0.000 1.118 749 Y CA -0.922 57.144 58.100 -0.056 0.000 1.850 749 Y CB -0.412 38.038 38.460 -0.016 0.000 1.827 749 Y HN 0.559 nan 8.280 nan 0.000 0.463 750 N N -1.927 116.796 118.700 0.038 0.000 2.934 750 N HA 0.658 5.420 4.740 0.036 0.000 0.253 750 N C 0.144 175.674 175.510 0.033 0.000 1.466 750 N CA -0.530 52.553 53.050 0.055 0.000 0.858 750 N CB 0.805 39.325 38.487 0.054 0.000 1.459 750 N HN -0.057 nan 8.380 nan 0.000 0.532 751 A N -0.379 122.484 122.820 0.073 0.000 1.861 751 A HA 0.071 4.413 4.320 0.036 0.000 0.212 751 A C 0.754 178.429 177.584 0.152 0.000 1.199 751 A CA 1.650 53.734 52.037 0.079 0.000 0.613 751 A CB -0.961 18.082 19.000 0.072 0.000 0.846 751 A HN 0.997 nan 8.150 nan 0.000 0.446 752 H N -4.998 114.054 119.070 -0.028 0.000 3.345 752 H HA 0.635 5.213 4.556 0.036 0.000 0.215 752 H C 0.703 176.008 175.328 -0.038 0.000 1.368 752 H CA 0.094 56.121 56.048 -0.036 0.000 1.211 752 H CB -0.225 29.519 29.762 -0.030 0.000 2.467 752 H HN 0.231 nan 8.280 nan 0.000 0.530 753 A N 1.278 124.041 122.820 -0.095 0.000 1.948 753 A HA -0.147 4.195 4.320 0.036 0.000 0.220 753 A C 2.578 180.055 177.584 -0.177 0.000 1.177 753 A CA 2.037 53.982 52.037 -0.153 0.000 0.636 753 A CB -0.923 18.035 19.000 -0.070 0.000 0.815 753 A HN 0.782 nan 8.150 nan 0.000 0.449 754 A N -0.006 122.737 122.820 -0.128 0.000 1.978 754 A HA -0.228 4.113 4.320 0.036 0.000 0.220 754 A C 1.954 179.453 177.584 -0.142 0.000 1.170 754 A CA 1.890 53.848 52.037 -0.132 0.000 0.636 754 A CB -0.619 18.329 19.000 -0.087 0.000 0.810 754 A HN 0.561 nan 8.150 nan 0.000 0.448 755 N N 0.170 118.788 118.700 -0.136 0.000 2.084 755 N HA -0.112 4.650 4.740 0.036 0.000 0.190 755 N C 1.599 177.021 175.510 -0.147 0.000 1.030 755 N CA 1.537 54.523 53.050 -0.107 0.000 0.849 755 N CB -0.324 38.142 38.487 -0.035 0.000 1.012 755 N HN 0.400 nan 8.380 nan 0.000 0.423 756 I N 0.566 120.997 120.570 -0.232 0.000 2.202 756 I HA -0.142 4.050 4.170 0.036 0.000 0.242 756 I C 2.302 178.329 176.117 -0.150 0.000 1.091 756 I CA 0.691 61.885 61.300 -0.177 0.000 1.368 756 I CB -1.302 36.577 38.000 -0.201 0.000 1.058 756 I HN -0.110 nan 8.210 nan 0.000 0.410 757 V N 1.087 120.872 119.914 -0.215 0.000 2.287 757 V HA -0.307 3.835 4.120 0.036 0.000 0.248 757 V C 2.626 178.482 176.094 -0.398 0.000 1.053 757 V CA 2.509 64.596 62.300 -0.355 0.000 1.027 757 V CB -1.121 30.420 31.823 -0.470 0.000 0.646 757 V HN 0.448 nan 8.190 nan 0.000 0.447 758 T N 0.231 114.624 114.554 -0.268 0.000 2.746 758 T HA -0.162 4.210 4.350 0.036 0.000 0.267 758 T C 2.040 176.724 174.700 -0.026 0.000 1.039 758 T CA 1.604 63.617 62.100 -0.146 0.000 1.142 758 T CB -0.465 68.347 68.868 -0.093 0.000 0.866 758 T HN 0.581 nan 8.240 nan 0.000 0.444 759 A N 1.082 123.885 122.820 -0.029 0.000 1.902 759 A HA -0.011 4.330 4.320 0.036 0.000 0.217 759 A C 2.294 179.905 177.584 0.046 0.000 1.181 759 A CA 1.204 53.247 52.037 0.010 0.000 0.623 759 A CB -0.733 18.264 19.000 -0.004 0.000 0.818 759 A HN 0.533 nan 8.150 nan 0.000 0.443 760 I N -2.064 118.541 120.570 0.059 0.000 2.286 760 I HA -0.208 3.984 4.170 0.036 0.000 0.245 760 I C 2.319 178.559 176.117 0.205 0.000 1.104 760 I CA 1.049 62.415 61.300 0.111 0.000 1.397 760 I CB -0.431 37.637 38.000 0.113 0.000 1.072 760 I HN 0.308 nan 8.210 nan 0.000 0.417 761 Y N 1.017 121.306 120.300 -0.018 0.000 2.165 761 Y HA -0.199 4.372 4.550 0.036 0.000 0.286 761 Y C 2.450 178.347 175.900 -0.005 0.000 1.155 761 Y CA 1.107 59.200 58.100 -0.012 0.000 1.164 761 Y CB -0.709 37.745 38.460 -0.010 0.000 0.978 761 Y HN 0.108 nan 8.280 nan 0.000 0.513 762 I N -0.862 119.807 120.570 0.164 0.000 2.252 762 I HA -0.273 3.919 4.170 0.036 0.000 0.245 762 I C 2.519 178.672 176.117 0.060 0.000 1.102 762 I CA 1.127 62.482 61.300 0.091 0.000 1.385 762 I CB -0.574 37.469 38.000 0.071 0.000 1.064 762 I HN 0.111 nan 8.210 nan 0.000 0.414 763 A N -0.387 122.467 122.820 0.058 0.000 1.930 763 A HA -0.185 4.156 4.320 0.036 0.000 0.217 763 A C 2.058 179.656 177.584 0.022 0.000 1.175 763 A CA 1.395 53.455 52.037 0.038 0.000 0.627 763 A CB -0.883 18.139 19.000 0.036 0.000 0.815 763 A HN 0.568 nan 8.150 nan 0.000 0.443 764 C N -0.675 118.635 119.300 0.017 0.000 2.614 764 C HA 0.494 4.975 4.460 0.036 0.000 0.299 764 C C 1.764 176.728 174.990 -0.043 0.000 1.293 764 C CA -0.148 58.859 59.018 -0.017 0.000 1.713 764 C CB -1.251 26.469 27.740 -0.032 0.000 1.890 764 C HN 1.033 nan 8.230 nan 0.000 0.602 765 G N 1.317 110.102 108.800 -0.024 0.000 2.198 765 G HA2 -0.193 3.789 3.960 0.036 0.000 0.260 765 G HA3 -0.193 3.789 3.960 0.036 0.000 0.260 765 G C 0.059 174.915 174.900 -0.073 0.000 1.025 765 G CA 0.136 45.217 45.100 -0.032 0.000 0.769 765 G HN 0.534 nan 8.290 nan 0.000 0.507 766 Q N -0.070 119.656 119.800 -0.125 0.000 2.222 766 Q HA 0.371 4.732 4.340 0.036 0.000 0.211 766 Q C -0.096 175.851 176.000 -0.089 0.000 1.013 766 Q CA -0.570 55.085 55.803 -0.246 0.000 0.993 766 Q CB 0.518 28.818 28.738 -0.730 0.000 1.151 766 Q HN 0.303 nan 8.270 nan 0.000 0.544 767 D N -0.003 120.355 120.400 -0.070 0.000 2.393 767 D HA 0.259 4.921 4.640 0.036 0.000 0.232 767 D C 0.337 176.749 176.300 0.186 0.000 1.192 767 D CA -0.109 53.920 54.000 0.049 0.000 0.882 767 D CB 0.928 41.751 40.800 0.038 0.000 1.038 767 D HN 0.518 nan 8.370 nan 0.000 0.499 768 A N 3.808 126.733 122.820 0.175 0.000 2.019 768 A HA -0.079 4.263 4.320 0.036 0.000 0.219 768 A C 2.053 179.710 177.584 0.121 0.000 1.164 768 A CA 1.585 53.737 52.037 0.192 0.000 0.644 768 A CB -0.250 18.820 19.000 0.116 0.000 0.805 768 A HN 0.612 nan 8.150 nan 0.000 0.449 769 A N -0.814 122.063 122.820 0.095 0.000 2.067 769 A HA -0.153 4.188 4.320 0.036 0.000 0.219 769 A C 1.913 179.541 177.584 0.073 0.000 1.158 769 A CA 1.333 53.408 52.037 0.065 0.000 0.661 769 A CB -0.417 18.615 19.000 0.054 0.000 0.801 769 A HN 0.654 nan 8.150 nan 0.000 0.452 770 Q N -0.326 119.549 119.800 0.125 0.000 2.482 770 Q HA -0.050 4.312 4.340 0.036 0.000 0.209 770 Q C 1.641 177.699 176.000 0.097 0.000 0.961 770 Q CA 0.291 56.177 55.803 0.138 0.000 0.945 770 Q CB -0.219 28.634 28.738 0.193 0.000 1.012 770 Q HN 0.818 nan 8.270 nan 0.000 0.515 771 N N 0.414 119.124 118.700 0.016 0.000 2.289 771 N HA -0.148 4.614 4.740 0.036 0.000 0.184 771 N C 1.487 176.958 175.510 -0.066 0.000 1.016 771 N CA 0.769 53.745 53.050 -0.123 0.000 0.872 771 N CB 0.223 38.625 38.487 -0.142 0.000 0.973 771 N HN 0.081 nan 8.380 nan 0.000 0.433 772 V N 0.801 120.704 119.914 -0.018 0.000 2.231 772 V HA -0.206 3.935 4.120 0.036 0.000 0.248 772 V C 2.534 178.625 176.094 -0.005 0.000 1.054 772 V CA 2.308 64.600 62.300 -0.013 0.000 1.015 772 V CB -1.100 30.725 31.823 0.004 0.000 0.638 772 V HN 0.533 nan 8.190 nan 0.000 0.444 773 G N -1.790 107.023 108.800 0.022 0.000 2.545 773 G HA2 -0.095 3.886 3.960 0.036 0.000 0.212 773 G HA3 -0.095 3.886 3.960 0.036 0.000 0.212 773 G C 1.724 176.656 174.900 0.053 0.000 1.144 773 G CA 0.732 45.858 45.100 0.045 0.000 0.813 773 G HN 0.475 nan 8.290 nan 0.000 0.531 774 S N 1.166 116.891 115.700 0.040 0.000 2.419 774 S HA -0.079 4.413 4.470 0.036 0.000 0.233 774 S C 2.483 177.072 174.600 -0.019 0.000 1.016 774 S CA 1.188 59.409 58.200 0.035 0.000 0.974 774 S CB -0.092 63.137 63.200 0.048 0.000 0.786 774 S HN 0.310 nan 8.310 nan 0.000 0.492 775 S N 1.695 117.364 115.700 -0.052 0.000 2.522 775 S HA 0.095 4.587 4.470 0.036 0.000 0.227 775 S C 0.493 175.095 174.600 0.003 0.000 0.986 775 S CA -0.086 58.078 58.200 -0.061 0.000 0.929 775 S CB -0.248 62.900 63.200 -0.087 0.000 0.769 775 S HN 0.455 nan 8.310 nan 0.000 0.529 776 N N 1.754 120.491 118.700 0.062 0.000 2.294 776 N HA 0.066 4.827 4.740 0.036 0.000 0.263 776 N C -0.481 175.180 175.510 0.252 0.000 1.281 776 N CA 0.416 53.561 53.050 0.159 0.000 0.846 776 N CB 0.291 38.982 38.487 0.341 0.000 1.061 776 N HN 0.298 nan 8.380 nan 0.000 0.478 777 C N 3.734 123.194 119.300 0.268 0.000 3.181 777 C HA 0.578 5.059 4.460 0.036 0.000 0.362 777 C C -0.983 174.207 174.990 0.333 0.000 1.125 777 C CA -1.002 58.186 59.018 0.284 0.000 1.265 777 C CB 0.466 28.279 27.740 0.123 0.000 1.632 777 C HN 0.759 nan 8.230 nan 0.000 0.525 778 I N 4.842 125.630 120.570 0.364 0.000 2.418 778 I HA 0.527 4.719 4.170 0.036 0.000 0.287 778 I C -0.174 176.048 176.117 0.176 0.000 1.008 778 I CA 0.335 61.831 61.300 0.327 0.000 1.104 778 I CB 1.781 40.013 38.000 0.387 0.000 1.264 778 I HN 0.782 nan 8.210 nan 0.000 0.438 779 T N 8.270 122.910 114.554 0.144 0.000 2.749 779 T HA 0.555 4.927 4.350 0.036 0.000 0.287 779 T C -0.375 174.372 174.700 0.078 0.000 0.970 779 T CA -0.325 61.826 62.100 0.086 0.000 0.980 779 T CB 0.753 69.663 68.868 0.071 0.000 0.924 779 T HN 0.356 nan 8.240 nan 0.000 0.456 780 L N 3.909 125.165 121.223 0.056 0.000 2.386 780 L HA 0.680 5.042 4.340 0.036 0.000 0.271 780 L C -0.438 176.465 176.870 0.056 0.000 0.993 780 L CA -0.826 54.055 54.840 0.068 0.000 0.819 780 L CB 2.013 44.128 42.059 0.093 0.000 1.294 780 L HN 0.444 nan 8.230 nan 0.000 0.414 781 M N 2.925 122.571 119.600 0.076 0.000 2.518 781 M HA 0.515 5.017 4.480 0.036 0.000 0.300 781 M C -1.124 175.251 176.300 0.124 0.000 1.175 781 M CA -0.465 54.884 55.300 0.082 0.000 0.890 781 M CB 3.020 35.647 32.600 0.044 0.000 1.710 781 M HN 0.645 nan 8.290 nan 0.000 0.453 782 E N 1.121 121.425 120.200 0.173 0.000 2.407 782 E HA 0.766 5.138 4.350 0.036 0.000 0.279 782 E C -1.726 174.951 176.600 0.128 0.000 1.012 782 E CA -1.238 55.242 56.400 0.135 0.000 0.800 782 E CB 1.547 31.320 29.700 0.121 0.000 1.276 782 E HN 0.684 nan 8.360 nan 0.000 0.452 783 A N 1.163 124.027 122.820 0.074 0.000 2.388 783 A HA 0.622 4.963 4.320 0.036 0.000 0.257 783 A C 0.038 177.651 177.584 0.048 0.000 1.095 783 A CA 0.388 52.460 52.037 0.059 0.000 0.791 783 A CB 0.372 19.392 19.000 0.035 0.000 1.029 783 A HN 0.814 nan 8.150 nan 0.000 0.489 784 S N 0.601 116.332 115.700 0.053 0.000 2.776 784 S HA 0.933 5.424 4.470 0.036 0.000 0.292 784 S C 0.066 174.683 174.600 0.028 0.000 1.187 784 S CA 0.023 58.241 58.200 0.030 0.000 0.834 784 S CB 0.827 64.048 63.200 0.036 0.000 1.199 784 S HN 2.741 nan 8.310 nan 0.000 0.514 785 G N 0.669 109.480 108.800 0.018 0.000 2.712 785 G HA2 0.017 3.999 3.960 0.036 0.000 0.683 785 G HA3 0.017 3.999 3.960 0.036 0.000 0.683 785 G C -2.190 172.716 174.900 0.009 0.000 1.320 785 G CA -0.222 44.888 45.100 0.017 0.000 0.847 785 G HN 0.708 nan 8.290 nan 0.000 0.553 786 P HA -0.048 nan 4.420 nan 0.000 0.216 786 P C 1.698 179.001 177.300 0.005 0.000 1.153 786 P CA 2.828 65.931 63.100 0.006 0.000 0.858 786 P CB -0.020 31.684 31.700 0.007 0.000 0.789 787 T N -6.278 108.281 114.554 0.008 0.000 3.228 787 T HA 0.244 4.615 4.350 0.036 0.000 0.278 787 T C 0.346 175.052 174.700 0.010 0.000 1.014 787 T CA -0.518 61.586 62.100 0.008 0.000 0.904 787 T CB -1.204 67.669 68.868 0.008 0.000 1.110 787 T HN 0.089 nan 8.240 nan 0.000 0.541 788 N N 1.352 120.058 118.700 0.011 0.000 2.721 788 N HA -0.183 4.579 4.740 0.036 0.000 0.249 788 N C 0.350 175.872 175.510 0.019 0.000 1.072 788 N CA 0.882 53.941 53.050 0.014 0.000 0.710 788 N CB -0.381 38.112 38.487 0.010 0.000 0.993 788 N HN 0.682 nan 8.380 nan 0.000 0.547 789 E N -0.642 119.570 120.200 0.021 0.000 2.490 789 E HA 0.045 4.417 4.350 0.036 0.000 0.209 789 E C -0.416 176.201 176.600 0.029 0.000 0.971 789 E CA -0.167 56.246 56.400 0.022 0.000 0.988 789 E CB 0.413 30.123 29.700 0.018 0.000 1.029 789 E HN 0.300 nan 8.360 nan 0.000 0.496 790 D N 0.916 121.337 120.400 0.035 0.000 2.329 790 D HA 0.173 4.835 4.640 0.036 0.000 0.246 790 D C -0.504 175.832 176.300 0.060 0.000 1.111 790 D CA -0.269 53.757 54.000 0.044 0.000 0.941 790 D CB 1.395 42.224 40.800 0.049 0.000 1.169 790 D HN -0.066 nan 8.370 nan 0.000 0.441 791 L N 2.304 123.564 121.223 0.061 0.000 2.280 791 L HA 0.274 4.636 4.340 0.036 0.000 0.287 791 L C -1.418 175.509 176.870 0.094 0.000 1.023 791 L CA -0.783 54.098 54.840 0.069 0.000 0.819 791 L CB 0.722 42.802 42.059 0.036 0.000 1.212 791 L HN 0.247 nan 8.230 nan 0.000 0.420 792 Y N 6.205 126.513 120.300 0.013 0.000 2.320 792 Y HA 0.631 5.203 4.550 0.036 0.000 0.334 792 Y C -0.811 175.099 175.900 0.017 0.000 1.055 792 Y CA -0.491 57.617 58.100 0.014 0.000 1.143 792 Y CB 1.053 39.520 38.460 0.011 0.000 1.193 792 Y HN 0.667 nan 8.280 nan 0.000 0.477 793 I N 5.851 126.013 120.570 -0.680 0.000 2.730 793 I HA 0.645 4.837 4.170 0.036 0.000 0.298 793 I C -1.475 174.265 176.117 -0.629 0.000 1.089 793 I CA -0.421 60.594 61.300 -0.475 0.000 1.041 793 I CB 1.822 39.702 38.000 -0.200 0.000 1.235 793 I HN 0.772 nan 8.210 nan 0.000 0.423 794 S N 5.643 121.144 115.700 -0.332 0.000 2.541 794 S HA 0.684 5.176 4.470 0.036 0.000 0.271 794 S C -1.406 173.159 174.600 -0.058 0.000 1.133 794 S CA -0.659 57.427 58.200 -0.190 0.000 0.876 794 S CB 1.467 64.617 63.200 -0.084 0.000 1.105 794 S HN 0.706 nan 8.310 nan 0.000 0.470 795 C N 2.219 121.502 119.300 -0.029 0.000 2.441 795 C HA 0.849 5.331 4.460 0.036 0.000 0.318 795 C C -0.216 174.786 174.990 0.020 0.000 1.222 795 C CA -0.352 58.672 59.018 0.011 0.000 1.474 795 C CB 1.243 28.985 27.740 0.004 0.000 2.125 795 C HN 0.969 nan 8.230 nan 0.000 0.479 796 T N 4.657 119.240 114.554 0.047 0.000 2.809 796 T HA 0.559 4.931 4.350 0.036 0.000 0.284 796 T C -0.488 174.246 174.700 0.056 0.000 0.992 796 T CA -0.263 61.852 62.100 0.025 0.000 0.957 796 T CB 0.819 69.683 68.868 -0.007 0.000 0.942 796 T HN 0.567 nan 8.240 nan 0.000 0.439 797 M N 5.195 124.814 119.600 0.031 0.000 2.022 797 M HA 0.281 4.783 4.480 0.036 0.000 0.298 797 M C -1.909 174.400 176.300 0.014 0.000 0.909 797 M CA -2.114 53.223 55.300 0.062 0.000 0.914 797 M CB 2.608 35.240 32.600 0.054 0.000 1.486 797 M HN 0.267 nan 8.290 nan 0.000 0.415 798 P HA -0.010 nan 4.420 nan 0.000 0.236 798 P C 0.097 177.393 177.300 -0.007 0.000 1.177 798 P CA 0.705 63.763 63.100 -0.070 0.000 0.773 798 P CB 0.278 31.847 31.700 -0.220 0.000 0.878 799 S N -0.691 115.040 115.700 0.053 0.000 2.399 799 S HA 0.369 4.861 4.470 0.036 0.000 0.198 799 S C -0.112 174.534 174.600 0.077 0.000 1.294 799 S CA -0.693 57.545 58.200 0.062 0.000 1.237 799 S CB -1.057 62.193 63.200 0.084 0.000 1.286 799 S HN -0.075 nan 8.310 nan 0.000 0.404 800 I N 2.181 122.794 120.570 0.072 0.000 2.363 800 I HA 0.219 4.411 4.170 0.036 0.000 0.292 800 I C 0.023 176.204 176.117 0.107 0.000 1.075 800 I CA -0.114 61.251 61.300 0.108 0.000 1.333 800 I CB 0.561 38.616 38.000 0.091 0.000 1.415 800 I HN 0.411 nan 8.210 nan 0.000 0.502 801 E N 7.355 127.645 120.200 0.150 0.000 2.046 801 E HA 0.586 4.957 4.350 0.036 0.000 0.279 801 E C -0.696 175.921 176.600 0.029 0.000 0.989 801 E CA -0.090 56.366 56.400 0.093 0.000 0.798 801 E CB 1.583 31.347 29.700 0.106 0.000 1.086 801 E HN 0.478 nan 8.360 nan 0.000 0.399 802 I N 1.520 122.066 120.570 -0.040 0.000 3.102 802 I HA 0.726 4.918 4.170 0.036 0.000 0.310 802 I C -0.730 175.317 176.117 -0.116 0.000 1.246 802 I CA -0.595 60.615 61.300 -0.151 0.000 0.979 802 I CB 2.231 40.161 38.000 -0.117 0.000 1.267 802 I HN 0.566 nan 8.210 nan 0.000 0.451 803 G N 0.470 109.181 108.800 -0.148 0.000 2.673 803 G HA2 0.439 4.421 3.960 0.036 0.000 0.292 803 G HA3 0.439 4.421 3.960 0.036 0.000 0.292 803 G C -0.435 174.397 174.900 -0.114 0.000 1.450 803 G CA 0.237 45.270 45.100 -0.111 0.000 0.837 803 G HN 0.597 nan 8.290 nan 0.000 0.505 804 T N -2.676 111.821 114.554 -0.096 0.000 3.040 804 T HA 0.481 4.852 4.350 0.036 0.000 0.266 804 T C 0.076 174.728 174.700 -0.081 0.000 1.005 804 T CA -0.009 62.041 62.100 -0.084 0.000 0.906 804 T CB 0.384 69.211 68.868 -0.068 0.000 1.082 804 T HN 0.591 nan 8.240 nan 0.000 0.531 805 V N 0.834 120.693 119.914 -0.092 0.000 2.789 805 V HA 0.816 4.958 4.120 0.036 0.000 0.311 805 V C 0.624 176.670 176.094 -0.079 0.000 1.073 805 V CA 0.074 62.320 62.300 -0.089 0.000 0.921 805 V CB 1.037 32.785 31.823 -0.124 0.000 1.009 805 V HN 0.893 nan 8.190 nan 0.000 0.426 806 G N 2.580 111.344 108.800 -0.060 0.000 2.746 806 G HA2 0.427 4.408 3.960 0.036 0.000 0.685 806 G HA3 0.427 4.408 3.960 0.036 0.000 0.685 806 G C 0.538 175.415 174.900 -0.039 0.000 1.350 806 G CA -0.155 44.917 45.100 -0.046 0.000 0.837 806 G HN 2.355 nan 8.290 nan 0.000 0.564 807 G N -0.241 108.544 108.800 -0.025 0.000 2.611 807 G HA2 0.129 4.111 3.960 0.036 0.000 0.301 807 G HA3 0.129 4.111 3.960 0.036 0.000 0.301 807 G C 2.009 176.902 174.900 -0.012 0.000 1.233 807 G CA 2.124 47.215 45.100 -0.016 0.000 0.993 807 G HN 2.528 nan 8.290 nan 0.000 0.553 808 G N -0.610 108.182 108.800 -0.014 0.000 2.509 808 G HA2 0.143 4.125 3.960 0.036 0.000 0.218 808 G HA3 0.143 4.125 3.960 0.036 0.000 0.218 808 G C 1.861 176.751 174.900 -0.017 0.000 1.124 808 G CA 2.299 47.395 45.100 -0.006 0.000 0.776 808 G HN 1.941 nan 8.290 nan 0.000 0.547 809 T N -1.675 112.858 114.554 -0.035 0.000 3.163 809 T HA 0.010 4.382 4.350 0.036 0.000 0.260 809 T C 1.779 176.459 174.700 -0.034 0.000 1.156 809 T CA 0.843 62.919 62.100 -0.041 0.000 1.072 809 T CB -0.200 68.634 68.868 -0.058 0.000 0.937 809 T HN 0.111 nan 8.240 nan 0.000 0.528 810 N N 0.745 119.429 118.700 -0.027 0.000 2.422 810 N HA 0.255 5.016 4.740 0.036 0.000 0.181 810 N C 0.208 175.700 175.510 -0.029 0.000 1.080 810 N CA 0.135 53.169 53.050 -0.027 0.000 0.893 810 N CB -0.117 38.359 38.487 -0.019 0.000 0.973 810 N HN 0.499 nan 8.380 nan 0.000 0.456 811 L N 0.791 122.000 121.223 -0.022 0.000 2.371 811 L HA 0.220 4.582 4.340 0.036 0.000 0.272 811 L C 1.663 178.505 176.870 -0.047 0.000 1.124 811 L CA -0.434 54.387 54.840 -0.031 0.000 0.816 811 L CB 1.183 43.250 42.059 0.013 0.000 1.129 811 L HN -0.065 nan 8.230 nan 0.000 0.448 812 L N 2.458 123.632 121.223 -0.083 0.000 2.017 812 L HA -0.131 4.231 4.340 0.036 0.000 0.208 812 L C -0.406 176.429 176.870 -0.057 0.000 1.073 812 L CA 1.487 56.278 54.840 -0.081 0.000 0.745 812 L CB -1.416 40.573 42.059 -0.117 0.000 0.894 812 L HN 0.597 nan 8.230 nan 0.000 0.432 813 P HA -0.171 nan 4.420 nan 0.000 0.216 813 P C 1.377 178.670 177.300 -0.012 0.000 1.153 813 P CA 1.030 64.115 63.100 -0.025 0.000 0.848 813 P CB -0.062 31.634 31.700 -0.006 0.000 0.787 814 Q N -0.242 119.553 119.800 -0.008 0.000 2.230 814 Q HA -0.136 4.226 4.340 0.036 0.000 0.202 814 Q C 1.941 177.932 176.000 -0.016 0.000 0.963 814 Q CA 1.301 57.099 55.803 -0.007 0.000 0.866 814 Q CB -1.107 27.628 28.738 -0.006 0.000 0.931 814 Q HN 0.458 nan 8.270 nan 0.000 0.452 815 Q N 0.620 120.406 119.800 -0.022 0.000 2.167 815 Q HA 0.017 4.379 4.340 0.036 0.000 0.202 815 Q C 2.101 178.091 176.000 -0.017 0.000 0.970 815 Q CA 1.198 56.987 55.803 -0.024 0.000 0.855 815 Q CB -0.148 28.572 28.738 -0.030 0.000 0.911 815 Q HN 0.499 nan 8.270 nan 0.000 0.438 816 A N 0.232 123.043 122.820 -0.016 0.000 1.933 816 A HA -0.189 4.153 4.320 0.036 0.000 0.218 816 A C 2.260 179.844 177.584 0.001 0.000 1.175 816 A CA 1.233 53.265 52.037 -0.009 0.000 0.628 816 A CB -0.804 18.189 19.000 -0.012 0.000 0.814 816 A HN 0.469 nan 8.150 nan 0.000 0.444 817 C N -0.939 118.363 119.300 0.002 0.000 2.457 817 C HA 0.048 4.530 4.460 0.036 0.000 0.278 817 C C 2.607 177.604 174.990 0.011 0.000 1.309 817 C CA 0.780 59.804 59.018 0.010 0.000 1.735 817 C CB -1.419 26.328 27.740 0.010 0.000 1.992 817 C HN 0.622 nan 8.230 nan 0.000 0.493 818 L N 0.277 121.500 121.223 -0.000 0.000 2.093 818 L HA -0.206 4.156 4.340 0.036 0.000 0.208 818 L C 2.754 179.632 176.870 0.014 0.000 1.085 818 L CA 1.479 56.318 54.840 -0.002 0.000 0.755 818 L CB -0.681 41.367 42.059 -0.019 0.000 0.904 818 L HN 0.449 nan 8.230 nan 0.000 0.435 819 Q N -0.692 119.114 119.800 0.011 0.000 2.119 819 Q HA -0.202 4.160 4.340 0.036 0.000 0.201 819 Q C 2.330 178.350 176.000 0.033 0.000 0.972 819 Q CA 1.362 57.175 55.803 0.017 0.000 0.847 819 Q CB -0.117 28.625 28.738 0.006 0.000 0.903 819 Q HN 0.503 nan 8.270 nan 0.000 0.433 820 M N 0.070 119.690 119.600 0.035 0.000 2.144 820 M HA -0.204 4.298 4.480 0.036 0.000 0.260 820 M C 1.670 178.024 176.300 0.090 0.000 1.067 820 M CA 1.403 56.733 55.300 0.049 0.000 1.095 820 M CB -0.038 32.589 32.600 0.045 0.000 1.365 820 M HN 0.236 nan 8.290 nan 0.000 0.406 821 L N -1.307 119.980 121.223 0.106 0.000 2.509 821 L HA 0.162 4.524 4.340 0.036 0.000 0.222 821 L C 1.265 178.266 176.870 0.218 0.000 1.123 821 L CA 0.250 55.207 54.840 0.195 0.000 0.856 821 L CB -0.255 41.859 42.059 0.092 0.000 0.985 821 L HN 0.570 nan 8.230 nan 0.000 0.456 822 G N 0.807 109.677 108.800 0.118 0.000 2.160 822 G HA2 -0.247 3.734 3.960 0.036 0.000 0.244 822 G HA3 -0.247 3.734 3.960 0.036 0.000 0.244 822 G C 0.532 175.479 174.900 0.078 0.000 1.022 822 G CA 0.350 45.507 45.100 0.094 0.000 0.741 822 G HN 0.356 nan 8.290 nan 0.000 0.508 823 V N -3.402 116.543 119.914 0.050 0.000 3.166 823 V HA 0.489 4.631 4.120 0.036 0.000 0.332 823 V C 0.635 176.726 176.094 -0.004 0.000 1.434 823 V CA 0.322 62.634 62.300 0.021 0.000 1.121 823 V CB 0.866 32.691 31.823 0.003 0.000 1.062 823 V HN 0.417 nan 8.190 nan 0.000 0.489 824 Q N 2.062 121.861 119.800 -0.003 0.000 2.337 824 Q HA 0.470 4.832 4.340 0.036 0.000 0.270 824 Q C 0.759 176.745 176.000 -0.023 0.000 1.002 824 Q CA 1.838 57.631 55.803 -0.017 0.000 0.888 824 Q CB 0.990 29.720 28.738 -0.013 0.000 1.222 824 Q HN 1.169 nan 8.270 nan 0.000 0.400 825 G N 2.567 111.345 108.800 -0.037 0.000 2.698 825 G HA2 -0.177 3.804 3.960 0.036 0.000 0.233 825 G HA3 -0.177 3.804 3.960 0.036 0.000 0.233 825 G C -0.580 174.287 174.900 -0.055 0.000 1.352 825 G CA -0.265 44.808 45.100 -0.045 0.000 0.879 825 G HN 1.025 nan 8.290 nan 0.000 0.567 826 A N -1.337 121.447 122.820 -0.061 0.000 2.351 826 A HA 0.536 4.878 4.320 0.036 0.000 0.257 826 A C 0.792 178.357 177.584 -0.031 0.000 1.087 826 A CA 0.777 52.769 52.037 -0.074 0.000 0.798 826 A CB 0.863 19.809 19.000 -0.090 0.000 1.033 826 A HN 2.311 nan 8.150 nan 0.000 0.488 827 C N 3.662 122.949 119.300 -0.022 0.000 2.206 827 C HA 0.416 4.898 4.460 0.036 0.000 0.324 827 C C 1.679 176.690 174.990 0.034 0.000 1.120 827 C CA -0.663 58.360 59.018 0.008 0.000 1.546 827 C CB -1.408 26.339 27.740 0.012 0.000 2.023 827 C HN 1.028 nan 8.230 nan 0.000 0.448 828 K N 2.453 122.877 120.400 0.040 0.000 2.063 828 K HA -0.157 4.185 4.320 0.036 0.000 0.208 828 K C 0.974 177.615 176.600 0.068 0.000 1.048 828 K CA 2.161 58.487 56.287 0.065 0.000 0.928 828 K CB -0.069 32.462 32.500 0.051 0.000 0.713 828 K HN 0.595 nan 8.250 nan 0.000 0.442 829 D N 0.546 120.976 120.400 0.049 0.000 2.149 829 D HA -0.091 4.570 4.640 0.036 0.000 0.201 829 D C 0.206 176.536 176.300 0.051 0.000 0.972 829 D CA 1.017 55.043 54.000 0.044 0.000 0.835 829 D CB -0.138 40.681 40.800 0.033 0.000 0.966 829 D HN 0.228 nan 8.370 nan 0.000 0.476 830 N N 0.155 118.888 118.700 0.054 0.000 2.707 830 N HA 0.192 4.953 4.740 0.036 0.000 0.249 830 N C -2.935 172.613 175.510 0.064 0.000 1.299 830 N CA -1.689 51.395 53.050 0.057 0.000 0.769 830 N CB 1.260 39.772 38.487 0.042 0.000 1.236 830 N HN -0.278 nan 8.380 nan 0.000 0.524 831 P HA 0.165 nan 4.420 nan 0.000 0.260 831 P C 0.792 178.129 177.300 0.063 0.000 1.185 831 P CA 0.954 64.118 63.100 0.107 0.000 0.763 831 P CB 0.478 32.348 31.700 0.284 0.000 0.776 832 G N 3.084 111.887 108.800 0.005 0.000 2.238 832 G HA2 -0.250 3.731 3.960 0.036 0.000 0.217 832 G HA3 -0.250 3.731 3.960 0.036 0.000 0.217 832 G C 1.159 176.060 174.900 0.001 0.000 0.996 832 G CA 0.288 45.388 45.100 -0.000 0.000 0.632 832 G HN 0.496 nan 8.290 nan 0.000 0.503 833 E N 1.187 121.393 120.200 0.010 0.000 2.150 833 E HA -0.009 4.363 4.350 0.036 0.000 0.193 833 E C 2.230 178.833 176.600 0.004 0.000 0.985 833 E CA 1.782 58.190 56.400 0.013 0.000 0.814 833 E CB -0.256 29.458 29.700 0.023 0.000 0.752 833 E HN 0.485 nan 8.360 nan 0.000 0.466 834 N N -0.063 118.633 118.700 -0.007 0.000 2.142 834 N HA -0.063 4.699 4.740 0.036 0.000 0.186 834 N C 1.486 176.979 175.510 -0.029 0.000 1.023 834 N CA 1.450 54.492 53.050 -0.013 0.000 0.852 834 N CB -0.513 37.961 38.487 -0.022 0.000 0.998 834 N HN 0.264 nan 8.380 nan 0.000 0.424 835 A N 1.195 123.992 122.820 -0.038 0.000 1.930 835 A HA -0.078 4.264 4.320 0.036 0.000 0.217 835 A C 2.229 179.792 177.584 -0.035 0.000 1.175 835 A CA 1.091 53.100 52.037 -0.046 0.000 0.627 835 A CB -0.327 18.644 19.000 -0.049 0.000 0.815 835 A HN 0.219 nan 8.150 nan 0.000 0.443 836 R N -1.147 119.340 120.500 -0.021 0.000 2.075 836 R HA -0.145 4.217 4.340 0.036 0.000 0.232 836 R C 2.487 178.771 176.300 -0.025 0.000 1.126 836 R CA 1.549 57.640 56.100 -0.015 0.000 0.963 836 R CB -0.266 30.033 30.300 -0.002 0.000 0.858 836 R HN 0.618 nan 8.270 nan 0.000 0.435 837 Q N 1.071 120.857 119.800 -0.024 0.000 2.084 837 Q HA -0.153 4.209 4.340 0.036 0.000 0.202 837 Q C 1.897 177.831 176.000 -0.112 0.000 0.978 837 Q CA 1.368 57.146 55.803 -0.042 0.000 0.844 837 Q CB -0.283 28.458 28.738 0.004 0.000 0.898 837 Q HN 0.224 nan 8.270 nan 0.000 0.426 838 L N 0.137 121.304 121.223 -0.093 0.000 2.083 838 L HA -0.020 4.341 4.340 0.036 0.000 0.209 838 L C 2.077 178.894 176.870 -0.090 0.000 1.083 838 L CA 2.222 56.995 54.840 -0.112 0.000 0.752 838 L CB -1.149 40.860 42.059 -0.083 0.000 0.899 838 L HN 0.270 nan 8.230 nan 0.000 0.433 839 A N -0.496 122.290 122.820 -0.056 0.000 1.933 839 A HA -0.192 4.149 4.320 0.036 0.000 0.218 839 A C 2.385 179.943 177.584 -0.043 0.000 1.175 839 A CA 1.596 53.618 52.037 -0.025 0.000 0.628 839 A CB -0.494 18.500 19.000 -0.010 0.000 0.814 839 A HN 0.505 nan 8.150 nan 0.000 0.444 840 R N -0.595 119.863 120.500 -0.069 0.000 2.092 840 R HA -0.002 4.360 4.340 0.036 0.000 0.231 840 R C 1.965 178.189 176.300 -0.126 0.000 1.119 840 R CA 1.427 57.481 56.100 -0.076 0.000 0.970 840 R CB -0.502 29.761 30.300 -0.062 0.000 0.864 840 R HN 0.569 nan 8.270 nan 0.000 0.440 841 I N 0.440 120.877 120.570 -0.221 0.000 2.226 841 I HA -0.243 3.949 4.170 0.036 0.000 0.245 841 I C 2.331 178.360 176.117 -0.148 0.000 1.100 841 I CA 1.054 62.174 61.300 -0.300 0.000 1.374 841 I CB -0.243 37.475 38.000 -0.470 0.000 1.057 841 I HN -0.059 nan 8.210 nan 0.000 0.413 842 V N 0.042 119.904 119.914 -0.087 0.000 2.295 842 V HA -0.353 3.789 4.120 0.036 0.000 0.246 842 V C 2.574 178.645 176.094 -0.038 0.000 1.049 842 V CA 2.016 64.298 62.300 -0.030 0.000 1.024 842 V CB -0.470 31.378 31.823 0.042 0.000 0.648 842 V HN 0.644 nan 8.190 nan 0.000 0.447 843 C N 0.689 119.968 119.300 -0.035 0.000 2.440 843 C HA -0.023 4.459 4.460 0.036 0.000 0.278 843 C C 2.914 177.883 174.990 -0.034 0.000 1.295 843 C CA 0.874 59.875 59.018 -0.028 0.000 1.738 843 C CB -1.491 26.238 27.740 -0.018 0.000 1.987 843 C HN 0.646 nan 8.230 nan 0.000 0.492 844 G N -0.525 108.249 108.800 -0.044 0.000 2.408 844 G HA2 -0.119 3.863 3.960 0.036 0.000 0.217 844 G HA3 -0.119 3.863 3.960 0.036 0.000 0.217 844 G C 1.763 176.646 174.900 -0.029 0.000 1.150 844 G CA 1.521 46.602 45.100 -0.032 0.000 0.776 844 G HN 0.539 nan 8.290 nan 0.000 0.542 845 T N 0.895 115.425 114.554 -0.041 0.000 2.821 845 T HA -0.073 4.299 4.350 0.036 0.000 0.267 845 T C 2.507 177.178 174.700 -0.047 0.000 1.046 845 T CA 0.990 63.069 62.100 -0.034 0.000 1.139 845 T CB -0.192 68.652 68.868 -0.039 0.000 0.871 845 T HN 0.044 nan 8.240 nan 0.000 0.454 846 V N 1.702 121.580 119.914 -0.061 0.000 2.287 846 V HA -0.207 3.935 4.120 0.036 0.000 0.248 846 V C 2.469 178.534 176.094 -0.049 0.000 1.053 846 V CA 1.839 64.090 62.300 -0.082 0.000 1.027 846 V CB -0.564 31.217 31.823 -0.070 0.000 0.646 846 V HN 0.479 nan 8.190 nan 0.000 0.447 847 M N -0.346 119.235 119.600 -0.031 0.000 2.149 847 M HA -0.187 4.314 4.480 0.036 0.000 0.261 847 M C 2.110 178.406 176.300 -0.007 0.000 1.064 847 M CA 2.171 57.459 55.300 -0.020 0.000 1.102 847 M CB -0.261 32.320 32.600 -0.032 0.000 1.369 847 M HN 0.373 nan 8.290 nan 0.000 0.408 848 A N -0.140 122.677 122.820 -0.005 0.000 1.898 848 A HA -0.036 4.306 4.320 0.036 0.000 0.216 848 A C 2.242 179.847 177.584 0.035 0.000 1.181 848 A CA 1.740 53.785 52.037 0.012 0.000 0.620 848 A CB -1.542 17.466 19.000 0.013 0.000 0.819 848 A HN 0.616 nan 8.150 nan 0.000 0.442 849 G N -0.537 108.278 108.800 0.026 0.000 2.402 849 G HA2 -0.169 3.813 3.960 0.036 0.000 0.216 849 G HA3 -0.169 3.813 3.960 0.036 0.000 0.216 849 G C 1.405 176.446 174.900 0.235 0.000 1.162 849 G CA 0.925 46.083 45.100 0.097 0.000 0.777 849 G HN 0.475 nan 8.290 nan 0.000 0.539 850 E N 0.362 120.637 120.200 0.124 0.000 2.051 850 E HA -0.036 4.336 4.350 0.036 0.000 0.192 850 E C 2.610 179.260 176.600 0.083 0.000 0.991 850 E CA 0.286 56.766 56.400 0.133 0.000 0.799 850 E CB -0.424 29.317 29.700 0.068 0.000 0.748 850 E HN 0.381 nan 8.360 nan 0.000 0.449 851 L N 0.627 121.881 121.223 0.052 0.000 1.989 851 L HA -0.223 4.139 4.340 0.036 0.000 0.211 851 L C 2.698 179.590 176.870 0.037 0.000 1.071 851 L CA 1.375 56.234 54.840 0.031 0.000 0.749 851 L CB -0.357 41.713 42.059 0.018 0.000 0.890 851 L HN 0.134 nan 8.230 nan 0.000 0.431 852 S N -0.428 115.303 115.700 0.053 0.000 2.356 852 S HA -0.192 4.299 4.470 0.036 0.000 0.223 852 S C 1.811 176.424 174.600 0.023 0.000 1.032 852 S CA 1.398 59.624 58.200 0.045 0.000 1.005 852 S CB -0.208 63.026 63.200 0.058 0.000 0.867 852 S HN 0.299 nan 8.310 nan 0.000 0.449 853 L N 1.556 122.784 121.223 0.008 0.000 2.093 853 L HA 0.074 4.436 4.340 0.036 0.000 0.208 853 L C 2.174 179.010 176.870 -0.057 0.000 1.085 853 L CA 1.754 56.538 54.840 -0.092 0.000 0.755 853 L CB -0.656 41.211 42.059 -0.320 0.000 0.904 853 L HN 0.292 nan 8.230 nan 0.000 0.435 854 M N -0.665 118.924 119.600 -0.019 0.000 2.159 854 M HA -0.118 4.384 4.480 0.036 0.000 0.263 854 M C 2.404 178.696 176.300 -0.013 0.000 1.063 854 M CA 1.692 56.984 55.300 -0.012 0.000 1.110 854 M CB -1.656 30.948 32.600 0.007 0.000 1.374 854 M HN 0.428 nan 8.290 nan 0.000 0.411 855 A N 0.225 123.044 122.820 -0.000 0.000 1.902 855 A HA 0.021 4.363 4.320 0.036 0.000 0.217 855 A C 2.446 180.029 177.584 -0.002 0.000 1.181 855 A CA 2.031 54.070 52.037 0.004 0.000 0.623 855 A CB -0.856 18.159 19.000 0.024 0.000 0.818 855 A HN 0.472 nan 8.150 nan 0.000 0.443 856 A N -0.290 122.535 122.820 0.008 0.000 1.902 856 A HA -0.018 4.324 4.320 0.036 0.000 0.217 856 A C 2.157 179.724 177.584 -0.027 0.000 1.181 856 A CA 1.471 53.520 52.037 0.021 0.000 0.623 856 A CB -0.568 18.443 19.000 0.019 0.000 0.818 856 A HN 0.466 nan 8.150 nan 0.000 0.443 857 L N -0.953 120.246 121.223 -0.041 0.000 2.093 857 L HA -0.142 4.220 4.340 0.036 0.000 0.208 857 L C 3.050 179.883 176.870 -0.061 0.000 1.085 857 L CA 0.920 55.730 54.840 -0.050 0.000 0.755 857 L CB -0.467 41.564 42.059 -0.047 0.000 0.904 857 L HN 0.439 nan 8.230 nan 0.000 0.435 858 A N -0.037 122.747 122.820 -0.060 0.000 1.898 858 A HA -0.058 4.284 4.320 0.036 0.000 0.216 858 A C 2.404 179.919 177.584 -0.114 0.000 1.181 858 A CA 1.502 53.500 52.037 -0.066 0.000 0.620 858 A CB -0.543 18.431 19.000 -0.043 0.000 0.819 858 A HN 0.365 nan 8.150 nan 0.000 0.442 859 A N -1.738 120.974 122.820 -0.180 0.000 2.169 859 A HA 0.396 4.738 4.320 0.036 0.000 0.212 859 A C 1.795 179.099 177.584 -0.467 0.000 1.153 859 A CA 1.244 53.055 52.037 -0.377 0.000 0.756 859 A CB -0.920 17.741 19.000 -0.565 0.000 0.813 859 A HN 1.910 nan 8.150 nan 0.000 0.471 860 G N -0.848 107.799 108.800 -0.255 0.000 2.176 860 G HA2 -0.265 3.717 3.960 0.036 0.000 0.252 860 G HA3 -0.265 3.717 3.960 0.036 0.000 0.252 860 G C -0.140 174.711 174.900 -0.081 0.000 1.024 860 G CA 0.443 45.455 45.100 -0.147 0.000 0.755 860 G HN 0.821 nan 8.290 nan 0.000 0.507 861 H N 0.020 119.081 119.070 -0.015 0.000 2.724 861 H HA 0.480 5.057 4.556 0.036 0.000 0.278 861 H C 0.441 175.758 175.328 -0.019 0.000 1.159 861 H CA -1.217 54.822 56.048 -0.014 0.000 1.254 861 H CB 0.633 30.388 29.762 -0.012 0.000 1.412 861 H HN 0.097 nan 8.280 nan 0.000 0.488 862 L N 0.000 121.282 121.223 0.098 0.000 2.949 862 L HA 0.000 4.362 4.340 0.036 0.000 0.249 862 L CA 0.000 54.864 54.840 0.040 0.000 0.813 862 L CB 0.000 42.069 42.059 0.017 0.000 0.961 862 L HN 0.000 nan 8.230 nan 0.000 0.502