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 3cd0_1_A DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG H 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 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.602 176.600 0.003 0.000 1.382 441 E CA 0.000 56.401 56.400 0.001 0.000 0.976 441 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 442 P HA 0.124 nan 4.420 nan 0.000 0.268 442 P C -0.262 177.041 177.300 0.005 0.000 1.282 442 P CA 0.170 63.272 63.100 0.003 0.000 0.880 442 P CB -0.066 31.633 31.700 -0.002 0.000 0.971 443 R N 3.690 124.195 120.500 0.010 0.000 2.738 443 R HA 0.297 4.595 4.340 -0.071 0.000 0.268 443 R C -2.421 173.887 176.300 0.013 0.000 1.062 443 R CA -1.658 54.449 56.100 0.012 0.000 1.158 443 R CB -1.093 29.216 30.300 0.016 0.000 1.046 443 R HN 0.196 nan 8.270 nan 0.000 0.493 444 P HA -0.035 nan 4.420 nan 0.000 0.269 444 P C 0.107 177.422 177.300 0.025 0.000 1.205 444 P CA -0.062 63.047 63.100 0.016 0.000 0.780 444 P CB 0.393 32.103 31.700 0.016 0.000 0.858 445 N N 1.127 119.847 118.700 0.033 0.000 2.289 445 N HA -0.139 4.558 4.740 -0.071 0.000 0.184 445 N C 1.326 176.882 175.510 0.077 0.000 1.016 445 N CA 1.199 54.285 53.050 0.061 0.000 0.872 445 N CB -0.243 38.289 38.487 0.077 0.000 0.973 445 N HN 0.571 nan 8.380 nan 0.000 0.433 446 E N 1.123 121.356 120.200 0.055 0.000 2.023 446 E HA -0.161 4.147 4.350 -0.071 0.000 0.196 446 E C 1.743 178.355 176.600 0.020 0.000 1.003 446 E CA 1.164 57.584 56.400 0.034 0.000 0.809 446 E CB -0.092 29.621 29.700 0.022 0.000 0.755 446 E HN 0.469 nan 8.360 nan 0.000 0.449 447 E N 0.044 120.256 120.200 0.019 0.000 2.110 447 E HA -0.167 4.140 4.350 -0.071 0.000 0.193 447 E C 2.209 178.818 176.600 0.016 0.000 0.988 447 E CA 1.013 57.421 56.400 0.013 0.000 0.804 447 E CB -0.141 29.568 29.700 0.015 0.000 0.745 447 E HN 0.295 nan 8.360 nan 0.000 0.458 448 C N 0.632 119.948 119.300 0.026 0.000 2.422 448 C HA -0.095 4.323 4.460 -0.071 0.000 0.279 448 C C 2.532 177.537 174.990 0.025 0.000 1.305 448 C CA 0.451 59.488 59.018 0.030 0.000 1.757 448 C CB -0.845 26.917 27.740 0.036 0.000 1.962 448 C HN 0.376 nan 8.230 nan 0.000 0.499 449 L N 0.043 121.281 121.223 0.024 0.000 2.109 449 L HA -0.153 4.144 4.340 -0.071 0.000 0.207 449 L C 2.695 179.554 176.870 -0.017 0.000 1.086 449 L CA 1.307 56.150 54.840 0.005 0.000 0.760 449 L CB -0.655 41.398 42.059 -0.010 0.000 0.910 449 L HN 0.362 nan 8.230 nan 0.000 0.437 450 Q N 0.408 120.197 119.800 -0.018 0.000 2.124 450 Q HA -0.183 4.114 4.340 -0.071 0.000 0.202 450 Q C 2.189 178.162 176.000 -0.044 0.000 0.977 450 Q CA 1.586 57.370 55.803 -0.031 0.000 0.850 450 Q CB 0.008 28.730 28.738 -0.026 0.000 0.901 450 Q HN 0.510 nan 8.270 nan 0.000 0.429 451 I N -0.288 120.261 120.570 -0.035 0.000 2.439 451 I HA -0.198 3.930 4.170 -0.071 0.000 0.251 451 I C 1.882 177.962 176.117 -0.062 0.000 1.139 451 I CA 0.277 61.542 61.300 -0.058 0.000 1.438 451 I CB -0.026 37.968 38.000 -0.009 0.000 1.085 451 I HN 0.244 nan 8.210 nan 0.000 0.427 452 L N 0.760 121.966 121.223 -0.029 0.000 2.131 452 L HA 0.048 4.345 4.340 -0.071 0.000 0.206 452 L C 2.324 179.171 176.870 -0.038 0.000 1.087 452 L CA 1.707 56.534 54.840 -0.022 0.000 0.767 452 L CB -0.926 41.130 42.059 -0.006 0.000 0.917 452 L HN 0.173 nan 8.230 nan 0.000 0.441 453 G N -1.141 107.634 108.800 -0.043 0.000 2.534 453 G HA2 -0.221 3.696 3.960 -0.071 0.000 0.217 453 G HA3 -0.221 3.696 3.960 -0.071 0.000 0.217 453 G C 0.695 175.560 174.900 -0.058 0.000 1.128 453 G CA 0.039 45.112 45.100 -0.045 0.000 0.784 453 G HN 0.375 nan 8.290 nan 0.000 0.542 454 N N 0.944 119.596 118.700 -0.080 0.000 2.405 454 N HA 0.368 5.066 4.740 -0.071 0.000 0.260 454 N C 1.339 176.780 175.510 -0.115 0.000 1.152 454 N CA 0.300 53.286 53.050 -0.105 0.000 0.948 454 N CB 1.366 39.765 38.487 -0.148 0.000 1.111 454 N HN 0.012 nan 8.380 nan 0.000 0.485 455 A N 4.081 126.850 122.820 -0.085 0.000 1.969 455 A HA -0.109 4.168 4.320 -0.071 0.000 0.218 455 A C 1.667 179.202 177.584 -0.082 0.000 1.169 455 A CA 1.249 53.246 52.037 -0.067 0.000 0.635 455 A CB -0.308 18.666 19.000 -0.044 0.000 0.810 455 A HN 0.834 nan 8.150 nan 0.000 0.445 456 E N -0.399 119.734 120.200 -0.112 0.000 2.274 456 E HA -0.100 4.208 4.350 -0.071 0.000 0.194 456 E C 1.651 178.109 176.600 -0.237 0.000 0.996 456 E CA 0.923 57.251 56.400 -0.121 0.000 0.840 456 E CB 0.053 29.689 29.700 -0.108 0.000 0.772 456 E HN 0.617 nan 8.360 nan 0.000 0.491 457 K N -0.440 119.719 120.400 -0.401 0.000 2.312 457 K HA 0.289 4.567 4.320 -0.071 0.000 0.223 457 K C 0.975 177.403 176.600 -0.288 0.000 1.043 457 K CA 0.482 56.252 56.287 -0.863 0.000 0.981 457 K CB 0.185 32.071 32.500 -1.024 0.000 1.142 457 K HN 0.143 nan 8.250 nan 0.000 0.463 458 G N 0.105 108.807 108.800 -0.163 0.000 2.512 458 G HA2 -0.202 3.715 3.960 -0.071 0.000 0.210 458 G HA3 -0.202 3.715 3.960 -0.071 0.000 0.210 458 G C 0.463 175.407 174.900 0.073 0.000 1.295 458 G CA -0.087 45.008 45.100 -0.008 0.000 0.934 458 G HN 0.405 nan 8.290 nan 0.000 0.554 459 A N -0.325 122.541 122.820 0.076 0.000 2.067 459 A HA 0.233 4.510 4.320 -0.071 0.000 0.217 459 A C 2.102 179.756 177.584 0.116 0.000 1.156 459 A CA 2.256 54.339 52.037 0.076 0.000 0.683 459 A CB -0.348 18.673 19.000 0.034 0.000 0.808 459 A HN 0.904 nan 8.150 nan 0.000 0.455 460 K N -1.136 119.365 120.400 0.168 0.000 2.211 460 K HA -0.132 4.146 4.320 -0.071 0.000 0.204 460 K C 0.482 177.138 176.600 0.094 0.000 1.047 460 K CA 1.386 57.750 56.287 0.129 0.000 0.935 460 K CB -0.250 32.337 32.500 0.144 0.000 0.728 460 K HN 0.428 nan 8.250 nan 0.000 0.452 461 F N 0.726 120.672 119.950 -0.008 0.000 2.773 461 F HA 0.216 4.701 4.527 -0.071 0.000 0.304 461 F C 0.282 176.079 175.800 -0.005 0.000 1.129 461 F CA 0.131 58.128 58.000 -0.005 0.000 1.378 461 F CB 0.141 39.138 39.000 -0.005 0.000 1.095 461 F HN -0.123 nan 8.300 nan 0.000 0.565 462 L N -1.589 119.711 121.223 0.128 0.000 2.319 462 L HA 0.449 4.746 4.340 -0.071 0.000 0.267 462 L C 0.561 177.449 176.870 0.030 0.000 1.011 462 L CA -0.912 53.971 54.840 0.070 0.000 0.818 462 L CB 1.684 43.779 42.059 0.060 0.000 1.316 462 L HN -0.291 nan 8.230 nan 0.000 0.432 463 S N -0.483 115.228 115.700 0.018 0.000 2.652 463 S HA 0.085 4.512 4.470 -0.071 0.000 0.270 463 S C 0.466 175.068 174.600 0.002 0.000 1.243 463 S CA -0.479 57.724 58.200 0.005 0.000 0.999 463 S CB 1.045 64.246 63.200 0.002 0.000 0.973 463 S HN 0.648 nan 8.310 nan 0.000 0.544 464 D N 1.887 122.286 120.400 -0.003 0.000 2.123 464 D HA -0.069 4.529 4.640 -0.071 0.000 0.196 464 D C 1.938 178.232 176.300 -0.010 0.000 0.992 464 D CA 1.678 55.674 54.000 -0.007 0.000 0.833 464 D CB -0.376 40.419 40.800 -0.008 0.000 0.954 464 D HN 0.540 nan 8.370 nan 0.000 0.455 465 A N 0.341 123.155 122.820 -0.009 0.000 1.969 465 A HA -0.156 4.122 4.320 -0.071 0.000 0.218 465 A C 2.022 179.600 177.584 -0.010 0.000 1.169 465 A CA 1.324 53.355 52.037 -0.011 0.000 0.635 465 A CB -0.358 18.637 19.000 -0.009 0.000 0.810 465 A HN 0.193 nan 8.150 nan 0.000 0.445 466 E N -0.378 119.820 120.200 -0.003 0.000 2.112 466 E HA -0.044 4.263 4.350 -0.071 0.000 0.190 466 E C 1.780 178.379 176.600 -0.002 0.000 0.979 466 E CA 0.628 57.028 56.400 0.001 0.000 0.814 466 E CB -0.082 29.626 29.700 0.012 0.000 0.762 466 E HN 0.514 nan 8.360 nan 0.000 0.460 467 I N 1.025 121.593 120.570 -0.003 0.000 2.226 467 I HA -0.249 3.879 4.170 -0.071 0.000 0.245 467 I C 2.275 178.380 176.117 -0.020 0.000 1.100 467 I CA 1.411 62.707 61.300 -0.008 0.000 1.374 467 I CB -0.664 37.331 38.000 -0.009 0.000 1.057 467 I HN 0.181 nan 8.210 nan 0.000 0.413 468 I N 0.263 120.820 120.570 -0.023 0.000 2.394 468 I HA -0.287 3.840 4.170 -0.071 0.000 0.251 468 I C 2.664 178.759 176.117 -0.036 0.000 1.136 468 I CA 0.985 62.267 61.300 -0.031 0.000 1.425 468 I CB -0.309 37.673 38.000 -0.029 0.000 1.079 468 I HN 0.319 nan 8.210 nan 0.000 0.425 469 Q N 0.506 120.286 119.800 -0.033 0.000 2.119 469 Q HA -0.197 4.100 4.340 -0.071 0.000 0.201 469 Q C 2.192 178.152 176.000 -0.067 0.000 0.972 469 Q CA 1.343 57.120 55.803 -0.042 0.000 0.847 469 Q CB 0.173 28.894 28.738 -0.029 0.000 0.903 469 Q HN 0.323 nan 8.270 nan 0.000 0.433 470 L N -0.392 120.798 121.223 -0.054 0.000 2.109 470 L HA -0.120 4.177 4.340 -0.071 0.000 0.207 470 L C 2.239 179.052 176.870 -0.095 0.000 1.086 470 L CA 1.054 55.851 54.840 -0.072 0.000 0.760 470 L CB -0.877 41.181 42.059 -0.001 0.000 0.910 470 L HN 0.110 nan 8.230 nan 0.000 0.437 471 V N -0.531 119.345 119.914 -0.064 0.000 2.307 471 V HA -0.171 3.906 4.120 -0.071 0.000 0.245 471 V C 0.912 176.964 176.094 -0.071 0.000 1.045 471 V CA 0.846 63.110 62.300 -0.061 0.000 1.024 471 V CB -0.552 31.242 31.823 -0.047 0.000 0.651 471 V HN 0.451 nan 8.190 nan 0.000 0.449 472 N N 1.387 120.044 118.700 -0.070 0.000 2.434 472 N HA 0.356 5.054 4.740 -0.071 0.000 0.273 472 N C 0.409 175.857 175.510 -0.103 0.000 1.210 472 N CA 1.017 54.025 53.050 -0.069 0.000 0.992 472 N CB 0.733 39.188 38.487 -0.054 0.000 1.355 472 N HN 0.551 nan 8.380 nan 0.000 0.495 473 A N 1.701 124.454 122.820 -0.111 0.000 4.307 473 A HA -0.146 4.131 4.320 -0.071 0.000 0.183 473 A C 0.387 177.819 177.584 -0.254 0.000 1.222 473 A CA 0.036 51.979 52.037 -0.157 0.000 0.957 473 A CB -1.835 17.059 19.000 -0.175 0.000 0.929 473 A HN 0.571 nan 8.150 nan 0.000 0.572 474 K N -2.505 117.811 120.400 -0.140 0.000 1.394 474 K HA -0.180 4.097 4.320 -0.071 0.000 0.710 474 K C 0.883 177.463 176.600 -0.032 0.000 1.860 474 K CA 2.230 58.484 56.287 -0.054 0.000 1.178 474 K CB -1.066 31.455 32.500 0.035 0.000 2.111 474 K HN 1.610 nan 8.250 nan 0.000 0.526 475 H N -3.825 115.229 119.070 -0.028 0.000 4.658 475 H HA -0.164 4.349 4.556 -0.071 0.000 0.085 475 H C -0.203 175.093 175.328 -0.053 0.000 0.612 475 H CA 0.823 56.851 56.048 -0.033 0.000 0.996 475 H CB -0.782 28.963 29.762 -0.028 0.000 0.420 475 H HN 0.370 nan 8.280 nan 0.000 0.787 476 I N 3.281 123.888 120.570 0.062 0.000 2.465 476 I HA 0.193 4.321 4.170 -0.071 0.000 0.291 476 I C -1.598 174.468 176.117 -0.085 0.000 1.014 476 I CA -1.970 59.304 61.300 -0.044 0.000 1.093 476 I CB 2.171 40.141 38.000 -0.049 0.000 1.267 476 I HN -0.041 nan 8.210 nan 0.000 0.431 477 P HA -0.014 nan 4.420 nan 0.000 0.210 477 P C 0.677 177.909 177.300 -0.114 0.000 1.192 477 P CA 2.176 65.182 63.100 -0.157 0.000 0.913 477 P CB 0.774 32.270 31.700 -0.341 0.000 0.774 478 A N -2.638 120.068 122.820 -0.189 0.000 3.552 478 A HA -0.100 4.178 4.320 -0.071 0.000 0.204 478 A C 1.650 179.211 177.584 -0.038 0.000 1.316 478 A CA 0.417 52.414 52.037 -0.066 0.000 1.186 478 A CB -1.953 17.059 19.000 0.019 0.000 0.829 478 A HN 0.226 nan 8.150 nan 0.000 0.395 479 Y N 0.879 121.184 120.300 0.008 0.000 2.439 479 Y HA 0.280 4.788 4.550 -0.070 0.000 0.292 479 Y C 1.582 177.493 175.900 0.018 0.000 1.130 479 Y CA 1.470 59.578 58.100 0.013 0.000 1.254 479 Y CB -0.182 38.286 38.460 0.015 0.000 1.000 479 Y HN 0.162 nan 8.280 nan 0.000 0.554 480 K N 1.071 121.204 120.400 -0.446 0.000 2.365 480 K HA 0.033 4.311 4.320 -0.071 0.000 0.199 480 K C 1.769 178.313 176.600 -0.094 0.000 1.045 480 K CA 0.613 56.745 56.287 -0.258 0.000 0.962 480 K CB -0.231 32.051 32.500 -0.363 0.000 0.759 480 K HN 0.503 nan 8.250 nan 0.000 0.469 481 L N 0.845 122.023 121.223 -0.075 0.000 2.127 481 L HA -0.224 4.074 4.340 -0.071 0.000 0.211 481 L C 2.041 178.917 176.870 0.009 0.000 1.089 481 L CA 1.032 55.854 54.840 -0.030 0.000 0.757 481 L CB -0.430 41.613 42.059 -0.027 0.000 0.899 481 L HN 0.054 nan 8.230 nan 0.000 0.434 482 E N -0.459 119.768 120.200 0.045 0.000 2.065 482 E HA -0.252 4.056 4.350 -0.071 0.000 0.201 482 E C 2.241 178.895 176.600 0.090 0.000 1.016 482 E CA 2.083 58.539 56.400 0.094 0.000 0.818 482 E CB -0.477 29.296 29.700 0.121 0.000 0.749 482 E HN 0.303 nan 8.360 nan 0.000 0.453 483 T N -1.566 113.024 114.554 0.060 0.000 3.022 483 T HA 0.192 4.499 4.350 -0.071 0.000 0.250 483 T C 1.519 176.227 174.700 0.014 0.000 1.060 483 T CA -0.045 62.084 62.100 0.048 0.000 1.013 483 T CB 0.063 68.966 68.868 0.058 0.000 0.982 483 T HN -0.011 nan 8.240 nan 0.000 0.508 484 L N 0.180 121.402 121.223 -0.002 0.000 2.221 484 L HA 0.408 4.705 4.340 -0.071 0.000 0.202 484 L C 0.363 177.225 176.870 -0.012 0.000 1.074 484 L CA 0.001 54.834 54.840 -0.012 0.000 0.795 484 L CB 0.047 42.092 42.059 -0.023 0.000 0.960 484 L HN 0.190 nan 8.230 nan 0.000 0.458 485 I N 0.685 121.245 120.570 -0.017 0.000 2.696 485 I HA -0.076 4.052 4.170 -0.071 0.000 0.284 485 I C 1.506 177.601 176.117 -0.037 0.000 1.129 485 I CA 0.273 61.562 61.300 -0.018 0.000 1.410 485 I CB 0.927 38.917 38.000 -0.018 0.000 1.399 485 I HN 0.225 nan 8.210 nan 0.000 0.579 486 E N 2.358 122.545 120.200 -0.021 0.000 2.086 486 E HA -0.222 4.085 4.350 -0.071 0.000 0.205 486 E C 0.409 176.959 176.600 -0.083 0.000 1.027 486 E CA 1.817 58.200 56.400 -0.029 0.000 0.830 486 E CB -0.618 29.081 29.700 -0.002 0.000 0.751 486 E HN 0.745 nan 8.360 nan 0.000 0.456 487 T N -3.040 111.462 114.554 -0.087 0.000 2.916 487 T HA 0.278 4.585 4.350 -0.071 0.000 0.292 487 T C 0.483 175.097 174.700 -0.143 0.000 1.064 487 T CA -0.824 61.191 62.100 -0.142 0.000 1.011 487 T CB 1.525 70.373 68.868 -0.034 0.000 1.152 487 T HN 0.042 nan 8.240 nan 0.000 0.510 488 H N 0.202 119.297 119.070 0.042 0.000 2.357 488 H HA 0.030 4.543 4.556 -0.071 0.000 0.301 488 H C 1.930 177.221 175.328 -0.062 0.000 1.082 488 H CA 1.787 57.841 56.048 0.009 0.000 1.342 488 H CB 0.084 29.892 29.762 0.077 0.000 1.389 488 H HN 0.823 nan 8.280 nan 0.000 0.511 489 E N 1.083 121.366 120.200 0.139 0.000 2.150 489 E HA -0.137 4.170 4.350 -0.071 0.000 0.193 489 E C 2.391 179.063 176.600 0.121 0.000 0.985 489 E CA 0.250 56.731 56.400 0.135 0.000 0.814 489 E CB 0.170 30.021 29.700 0.252 0.000 0.752 489 E HN 0.262 nan 8.360 nan 0.000 0.466 490 R N -0.304 120.241 120.500 0.075 0.000 2.115 490 R HA -0.072 4.225 4.340 -0.071 0.000 0.226 490 R C 2.274 178.574 176.300 0.000 0.000 1.100 490 R CA 1.165 57.293 56.100 0.048 0.000 0.980 490 R CB -0.308 30.009 30.300 0.028 0.000 0.875 490 R HN 0.186 nan 8.270 nan 0.000 0.445 491 G N 0.153 108.944 108.800 -0.014 0.000 2.418 491 G HA2 -0.209 3.709 3.960 -0.071 0.000 0.217 491 G HA3 -0.209 3.709 3.960 -0.071 0.000 0.217 491 G C 1.368 176.225 174.900 -0.072 0.000 1.158 491 G CA 0.880 45.961 45.100 -0.032 0.000 0.771 491 G HN 0.202 nan 8.290 nan 0.000 0.545 492 V N 0.922 120.767 119.914 -0.115 0.000 2.295 492 V HA -0.191 3.887 4.120 -0.071 0.000 0.246 492 V C 3.045 178.991 176.094 -0.248 0.000 1.049 492 V CA 2.253 64.442 62.300 -0.185 0.000 1.024 492 V CB -0.555 31.119 31.823 -0.248 0.000 0.648 492 V HN 0.516 nan 8.190 nan 0.000 0.447 493 S N -0.129 115.439 115.700 -0.220 0.000 2.370 493 S HA -0.178 4.249 4.470 -0.071 0.000 0.226 493 S C 1.989 176.487 174.600 -0.170 0.000 1.033 493 S CA 1.629 59.665 58.200 -0.273 0.000 1.011 493 S CB -0.287 62.887 63.200 -0.043 0.000 0.852 493 S HN 0.407 nan 8.310 nan 0.000 0.457 494 I N 1.464 121.974 120.570 -0.099 0.000 2.252 494 I HA -0.077 4.050 4.170 -0.071 0.000 0.245 494 I C 2.721 178.788 176.117 -0.083 0.000 1.102 494 I CA 1.348 62.604 61.300 -0.073 0.000 1.385 494 I CB -1.269 36.702 38.000 -0.047 0.000 1.064 494 I HN 0.400 nan 8.210 nan 0.000 0.414 495 R N 0.892 121.337 120.500 -0.092 0.000 2.096 495 R HA -0.130 4.167 4.340 -0.071 0.000 0.235 495 R C 2.468 178.708 176.300 -0.100 0.000 1.127 495 R CA 1.187 57.239 56.100 -0.080 0.000 0.968 495 R CB -0.014 30.245 30.300 -0.068 0.000 0.861 495 R HN 0.258 nan 8.270 nan 0.000 0.440 496 R N -0.211 120.195 120.500 -0.157 0.000 2.081 496 R HA -0.124 4.173 4.340 -0.071 0.000 0.235 496 R C 2.402 178.629 176.300 -0.123 0.000 1.131 496 R CA 1.768 57.766 56.100 -0.170 0.000 0.960 496 R CB -0.131 29.990 30.300 -0.298 0.000 0.856 496 R HN 0.365 nan 8.270 nan 0.000 0.436 497 Q N -0.039 119.693 119.800 -0.113 0.000 2.119 497 Q HA -0.122 4.176 4.340 -0.071 0.000 0.201 497 Q C 1.889 177.854 176.000 -0.058 0.000 0.972 497 Q CA 0.895 56.651 55.803 -0.077 0.000 0.847 497 Q CB 0.025 28.724 28.738 -0.066 0.000 0.903 497 Q HN 0.137 nan 8.270 nan 0.000 0.433 498 L N 0.335 121.524 121.223 -0.056 0.000 1.989 498 L HA -0.193 4.104 4.340 -0.071 0.000 0.211 498 L C 2.222 179.069 176.870 -0.038 0.000 1.071 498 L CA 1.459 56.274 54.840 -0.042 0.000 0.749 498 L CB -1.254 40.782 42.059 -0.038 0.000 0.890 498 L HN 0.279 nan 8.230 nan 0.000 0.431 499 L N -1.024 120.173 121.223 -0.043 0.000 2.127 499 L HA -0.178 4.119 4.340 -0.071 0.000 0.211 499 L C 2.455 179.303 176.870 -0.035 0.000 1.089 499 L CA 1.617 56.435 54.840 -0.036 0.000 0.757 499 L CB -0.670 41.364 42.059 -0.041 0.000 0.899 499 L HN 0.193 nan 8.230 nan 0.000 0.434 500 S N -0.564 115.110 115.700 -0.044 0.000 2.383 500 S HA -0.135 4.292 4.470 -0.071 0.000 0.227 500 S C 1.814 176.396 174.600 -0.030 0.000 1.026 500 S CA 1.213 59.390 58.200 -0.039 0.000 0.981 500 S CB -0.218 62.953 63.200 -0.048 0.000 0.818 500 S HN 0.500 nan 8.310 nan 0.000 0.472 501 K N 1.052 121.434 120.400 -0.029 0.000 2.365 501 K HA 0.041 4.318 4.320 -0.071 0.000 0.199 501 K C 1.780 178.369 176.600 -0.019 0.000 1.045 501 K CA 0.706 56.979 56.287 -0.024 0.000 0.962 501 K CB 0.008 32.494 32.500 -0.024 0.000 0.759 501 K HN 0.273 nan 8.250 nan 0.000 0.469 502 K N 0.480 120.868 120.400 -0.019 0.000 2.305 502 K HA 0.077 4.354 4.320 -0.071 0.000 0.199 502 K C 0.587 177.179 176.600 -0.013 0.000 1.047 502 K CA 0.272 56.550 56.287 -0.015 0.000 0.976 502 K CB 0.122 32.614 32.500 -0.014 0.000 0.765 502 K HN 0.053 nan 8.250 nan 0.000 0.474 503 L N 1.272 122.486 121.223 -0.014 0.000 2.436 503 L HA 0.038 4.336 4.340 -0.071 0.000 0.265 503 L C 1.480 178.344 176.870 -0.010 0.000 1.168 503 L CA -0.285 54.548 54.840 -0.012 0.000 0.815 503 L CB 1.216 43.267 42.059 -0.014 0.000 1.109 503 L HN 0.081 nan 8.230 nan 0.000 0.462 504 S N -0.501 115.195 115.700 -0.007 0.000 2.593 504 S HA 0.016 4.443 4.470 -0.071 0.000 0.217 504 S C 0.339 174.936 174.600 -0.005 0.000 0.966 504 S CA -0.023 58.174 58.200 -0.005 0.000 0.914 504 S CB -0.134 63.063 63.200 -0.003 0.000 0.776 504 S HN 0.632 nan 8.310 nan 0.000 0.523 505 E N 1.172 121.369 120.200 -0.005 0.000 2.460 505 E HA 0.449 4.757 4.350 -0.071 0.000 0.249 505 E C -2.504 174.090 176.600 -0.011 0.000 0.962 505 E CA -2.223 54.174 56.400 -0.005 0.000 0.787 505 E CB 1.469 31.169 29.700 0.001 0.000 1.341 505 E HN -0.020 nan 8.360 nan 0.000 0.407 506 P HA -0.143 nan 4.420 nan 0.000 0.220 506 P C 0.648 177.932 177.300 -0.028 0.000 1.144 506 P CA 1.207 64.294 63.100 -0.021 0.000 0.800 506 P CB 0.241 31.928 31.700 -0.021 0.000 0.772 507 S N -2.821 112.864 115.700 -0.026 0.000 2.634 507 S HA 0.148 4.575 4.470 -0.071 0.000 0.221 507 S C 1.634 176.215 174.600 -0.032 0.000 0.952 507 S CA -0.085 58.092 58.200 -0.038 0.000 0.930 507 S CB -0.858 62.321 63.200 -0.036 0.000 0.780 507 S HN -0.064 nan 8.310 nan 0.000 0.498 508 S N 1.850 117.539 115.700 -0.018 0.000 2.383 508 S HA 0.035 4.462 4.470 -0.071 0.000 0.229 508 S C 1.348 175.946 174.600 -0.003 0.000 1.030 508 S CA 1.029 59.228 58.200 -0.001 0.000 1.002 508 S CB -0.343 62.855 63.200 -0.003 0.000 0.829 508 S HN 0.426 nan 8.310 nan 0.000 0.467 509 L N 1.704 122.911 121.223 -0.028 0.000 2.554 509 L HA 0.153 4.451 4.340 -0.071 0.000 0.226 509 L C 2.162 179.002 176.870 -0.049 0.000 1.137 509 L CA 0.813 55.633 54.840 -0.033 0.000 0.863 509 L CB -1.125 40.901 42.059 -0.055 0.000 0.985 509 L HN 0.317 nan 8.230 nan 0.000 0.451 510 Q N -0.334 119.403 119.800 -0.105 0.000 2.165 510 Q HA -0.292 4.005 4.340 -0.071 0.000 0.215 510 Q C 1.258 177.067 176.000 -0.318 0.000 1.010 510 Q CA 2.414 58.062 55.803 -0.258 0.000 0.896 510 Q CB -0.206 28.280 28.738 -0.419 0.000 0.956 510 Q HN 0.597 nan 8.270 nan 0.000 0.413 511 Y N -0.815 119.484 120.300 -0.002 0.000 2.467 511 Y HA 0.260 4.768 4.550 -0.071 0.000 0.250 511 Y C 0.157 176.034 175.900 -0.039 0.000 1.155 511 Y CA -0.735 57.358 58.100 -0.013 0.000 1.249 511 Y CB 0.838 39.290 38.460 -0.013 0.000 1.146 511 Y HN 0.126 nan 8.280 nan 0.000 0.524 512 L N 5.314 126.578 121.223 0.067 0.000 2.342 512 L HA 0.245 4.543 4.340 -0.071 0.000 0.285 512 L C -2.333 174.506 176.870 -0.053 0.000 1.095 512 L CA -1.637 53.192 54.840 -0.019 0.000 0.843 512 L CB 0.715 42.761 42.059 -0.022 0.000 1.201 512 L HN -0.055 nan 8.230 nan 0.000 0.445 513 P HA 0.101 nan 4.420 nan 0.000 0.274 513 P C -0.927 176.218 177.300 -0.259 0.000 1.237 513 P CA 0.173 63.107 63.100 -0.276 0.000 0.793 513 P CB 0.900 32.298 31.700 -0.504 0.000 0.977 514 Y N -1.178 119.091 120.300 -0.052 0.000 2.463 514 Y HA 0.379 4.887 4.550 -0.071 0.000 0.288 514 Y C 0.584 176.771 175.900 0.478 0.000 1.041 514 Y CA -0.590 57.669 58.100 0.264 0.000 1.054 514 Y CB -0.080 38.487 38.460 0.179 0.000 1.380 514 Y HN -0.003 nan 8.280 nan 0.000 0.581 515 R N 3.185 123.416 120.500 -0.449 0.000 2.590 515 R HA 0.090 4.387 4.340 -0.071 0.000 0.274 515 R C -0.349 175.997 176.300 0.076 0.000 1.061 515 R CA 1.030 56.944 56.100 -0.310 0.000 1.081 515 R CB 0.035 30.089 30.300 -0.410 0.000 0.984 515 R HN 0.408 nan 8.270 nan 0.000 0.448 516 D N -0.283 120.181 120.400 0.108 0.000 3.077 516 D HA -0.256 4.341 4.640 -0.071 0.000 0.212 516 D C -0.539 175.790 176.300 0.048 0.000 1.125 516 D CA 1.216 55.263 54.000 0.077 0.000 0.970 516 D CB -1.322 39.499 40.800 0.035 0.000 1.110 516 D HN 0.481 nan 8.370 nan 0.000 0.419 517 Y N 2.011 122.260 120.300 -0.084 0.000 2.301 517 Y HA 0.229 4.736 4.550 -0.071 0.000 0.325 517 Y C 0.758 176.418 175.900 -0.401 0.000 1.203 517 Y CA -0.590 57.276 58.100 -0.390 0.000 1.255 517 Y CB 0.610 38.668 38.460 -0.670 0.000 1.232 517 Y HN -0.097 nan 8.280 nan 0.000 0.501 518 N N 5.240 123.241 118.700 -1.165 0.000 2.605 518 N HA -0.033 4.665 4.740 -0.071 0.000 0.258 518 N C -0.304 174.741 175.510 -0.775 0.000 1.156 518 N CA 0.010 52.618 53.050 -0.737 0.000 1.008 518 N CB -0.014 38.142 38.487 -0.551 0.000 1.354 518 N HN 0.796 nan 8.380 nan 0.000 0.509 519 Y N 1.007 121.157 120.300 -0.251 0.000 2.561 519 Y HA -0.136 4.372 4.550 -0.071 0.000 0.291 519 Y C 2.648 178.376 175.900 -0.286 0.000 1.141 519 Y CA 0.485 58.513 58.100 -0.120 0.000 1.303 519 Y CB 0.182 38.672 38.460 0.050 0.000 1.015 519 Y HN 0.580 nan 8.280 nan 0.000 0.547 520 S N 0.403 116.005 115.700 -0.164 0.000 2.374 520 S HA -0.238 4.190 4.470 -0.071 0.000 0.227 520 S C 1.709 176.214 174.600 -0.159 0.000 1.037 520 S CA 1.437 59.495 58.200 -0.236 0.000 1.024 520 S CB -0.916 62.267 63.200 -0.030 0.000 0.861 520 S HN 0.544 nan 8.310 nan 0.000 0.456 521 L N 0.803 121.953 121.223 -0.121 0.000 2.478 521 L HA 0.127 4.425 4.340 -0.071 0.000 0.223 521 L C 2.048 178.897 176.870 -0.034 0.000 1.140 521 L CA 0.163 54.958 54.840 -0.075 0.000 0.842 521 L CB -0.211 41.795 42.059 -0.088 0.000 0.953 521 L HN 0.261 nan 8.230 nan 0.000 0.452 522 V N -1.832 118.075 119.914 -0.012 0.000 2.795 522 V HA 0.074 4.151 4.120 -0.071 0.000 0.243 522 V C 1.224 177.351 176.094 0.056 0.000 1.069 522 V CA 0.358 62.700 62.300 0.070 0.000 1.089 522 V CB -0.022 31.924 31.823 0.206 0.000 0.756 522 V HN 0.194 nan 8.190 nan 0.000 0.471 523 M N 0.979 120.580 119.600 0.002 0.000 2.217 523 M HA 0.337 4.775 4.480 -0.071 0.000 0.352 523 M C 1.422 177.734 176.300 0.020 0.000 1.376 523 M CA 0.988 56.294 55.300 0.010 0.000 1.107 523 M CB -0.732 31.842 32.600 -0.044 0.000 1.723 523 M HN 0.444 nan 8.290 nan 0.000 0.461 524 G N 2.321 111.147 108.800 0.044 0.000 2.162 524 G HA2 -0.211 3.706 3.960 -0.071 0.000 0.260 524 G HA3 -0.211 3.706 3.960 -0.071 0.000 0.260 524 G C 0.567 175.485 174.900 0.030 0.000 0.976 524 G CA 0.823 45.947 45.100 0.041 0.000 0.655 524 G HN 0.939 nan 8.290 nan 0.000 0.533 525 A N -2.172 120.666 122.820 0.031 0.000 1.865 525 A HA 0.535 4.812 4.320 -0.071 0.000 0.204 525 A C 1.913 179.515 177.584 0.031 0.000 1.791 525 A CA 1.747 53.799 52.037 0.025 0.000 1.067 525 A CB -0.164 18.847 19.000 0.018 0.000 1.069 525 A HN 0.898 nan 8.150 nan 0.000 0.556 526 C N -1.386 117.941 119.300 0.044 0.000 3.270 526 C HA 0.577 4.995 4.460 -0.071 0.000 0.369 526 C C 0.614 175.640 174.990 0.059 0.000 1.326 526 C CA -0.198 58.850 59.018 0.050 0.000 1.846 526 C CB -0.578 27.198 27.740 0.060 0.000 2.534 526 C HN 0.669 nan 8.230 nan 0.000 0.649 527 C N 0.810 120.153 119.300 0.070 0.000 3.307 527 C HA 0.629 5.046 4.460 -0.071 0.000 0.333 527 C C -1.903 173.132 174.990 0.074 0.000 1.291 527 C CA -0.242 58.821 59.018 0.075 0.000 1.273 527 C CB 1.138 28.938 27.740 0.100 0.000 1.580 527 C HN 0.527 nan 8.230 nan 0.000 0.481 528 E N 1.537 121.775 120.200 0.063 0.000 2.378 528 E HA 0.534 4.842 4.350 -0.071 0.000 0.265 528 E C -0.535 176.100 176.600 0.058 0.000 0.932 528 E CA -0.495 55.941 56.400 0.060 0.000 0.795 528 E CB 0.601 30.326 29.700 0.042 0.000 1.296 528 E HN 0.615 nan 8.360 nan 0.000 0.438 529 N N -0.480 118.257 118.700 0.061 0.000 2.699 529 N HA -0.148 4.549 4.740 -0.071 0.000 0.256 529 N C -1.046 174.485 175.510 0.036 0.000 0.993 529 N CA 0.443 53.522 53.050 0.048 0.000 0.759 529 N CB -1.492 37.021 38.487 0.043 0.000 0.906 529 N HN 0.176 nan 8.380 nan 0.000 0.541 530 V N 1.483 121.420 119.914 0.039 0.000 2.455 530 V HA 0.127 4.205 4.120 -0.071 0.000 0.273 530 V C 1.897 177.996 176.094 0.010 0.000 1.045 530 V CA -0.254 62.080 62.300 0.057 0.000 0.976 530 V CB 0.791 32.679 31.823 0.109 0.000 0.993 530 V HN 0.410 nan 8.190 nan 0.000 0.475 531 I N 1.911 122.496 120.570 0.024 0.000 4.018 531 I HA 0.737 4.865 4.170 -0.071 0.000 0.337 531 I C 0.778 176.912 176.117 0.028 0.000 1.327 531 I CA 0.335 61.619 61.300 -0.027 0.000 1.100 531 I CB 0.253 38.228 38.000 -0.041 0.000 1.025 531 I HN 0.690 nan 8.210 nan 0.000 0.396 532 G N 1.402 110.298 108.800 0.160 0.000 2.373 532 G HA2 0.196 4.114 3.960 -0.071 0.000 0.250 532 G HA3 0.196 4.114 3.960 -0.071 0.000 0.250 532 G C -1.814 173.222 174.900 0.227 0.000 1.304 532 G CA -0.259 44.993 45.100 0.253 0.000 0.948 532 G HN 0.401 nan 8.290 nan 0.000 0.474 533 Y N -2.326 117.970 120.300 -0.005 0.000 2.588 533 Y HA 0.875 5.382 4.550 -0.071 0.000 0.343 533 Y C -0.526 175.323 175.900 -0.085 0.000 1.065 533 Y CA -1.864 56.137 58.100 -0.166 0.000 1.038 533 Y CB 2.074 40.222 38.460 -0.519 0.000 1.297 533 Y HN 0.712 nan 8.280 nan 0.000 0.467 534 M N 3.850 123.494 119.600 0.074 0.000 2.044 534 M HA 0.571 5.009 4.480 -0.071 0.000 0.333 534 M C -2.980 173.385 176.300 0.109 0.000 1.004 534 M CA -2.961 52.361 55.300 0.035 0.000 0.954 534 M CB 0.791 33.405 32.600 0.023 0.000 1.468 534 M HN 0.471 nan 8.290 nan 0.000 0.414 535 P HA 0.227 nan 4.420 nan 0.000 0.271 535 P C -1.158 176.180 177.300 0.064 0.000 1.233 535 P CA -0.017 63.159 63.100 0.125 0.000 0.764 535 P CB 0.146 31.925 31.700 0.132 0.000 0.825 536 I N 5.625 126.228 120.570 0.055 0.000 2.355 536 I HA 0.278 4.405 4.170 -0.071 0.000 0.288 536 I C -2.064 174.074 176.117 0.034 0.000 0.999 536 I CA -3.119 58.203 61.300 0.038 0.000 1.163 536 I CB 0.874 38.895 38.000 0.035 0.000 1.316 536 I HN 0.147 nan 8.210 nan 0.000 0.454 537 P HA 0.099 nan 4.420 nan 0.000 0.265 537 P C -0.546 176.769 177.300 0.024 0.000 1.187 537 P CA 0.002 63.116 63.100 0.024 0.000 0.766 537 P CB 0.671 32.382 31.700 0.018 0.000 0.820 538 V N 2.947 122.874 119.914 0.023 0.000 2.444 538 V HA 0.648 4.725 4.120 -0.071 0.000 0.294 538 V C 0.681 176.787 176.094 0.021 0.000 1.022 538 V CA -0.347 61.967 62.300 0.023 0.000 0.850 538 V CB 1.597 33.434 31.823 0.023 0.000 0.992 538 V HN 0.767 nan 8.190 nan 0.000 0.426 539 G N 2.418 111.231 108.800 0.021 0.000 2.489 539 G HA2 0.655 4.573 3.960 -0.071 0.000 0.327 539 G HA3 0.655 4.573 3.960 -0.071 0.000 0.327 539 G C -1.236 173.678 174.900 0.023 0.000 1.189 539 G CA -0.691 44.421 45.100 0.020 0.000 0.962 539 G HN 0.639 nan 8.290 nan 0.000 0.486 540 V N -0.168 119.760 119.914 0.023 0.000 2.581 540 V HA 0.818 4.896 4.120 -0.071 0.000 0.303 540 V C -0.216 175.895 176.094 0.028 0.000 1.041 540 V CA -0.482 61.834 62.300 0.028 0.000 0.907 540 V CB 1.541 33.380 31.823 0.028 0.000 0.994 540 V HN 1.327 nan 8.190 nan 0.000 0.442 541 A N 4.544 127.385 122.820 0.034 0.000 2.375 541 A HA 0.978 5.255 4.320 -0.071 0.000 0.291 541 A C -0.009 177.602 177.584 0.045 0.000 1.160 541 A CA 0.288 52.346 52.037 0.035 0.000 0.747 541 A CB 0.972 19.992 19.000 0.033 0.000 1.170 541 A HN 1.918 nan 8.150 nan 0.000 0.458 542 G N 1.832 110.656 108.800 0.041 0.000 2.341 542 G HA2 0.638 4.555 3.960 -0.071 0.000 0.299 542 G HA3 0.638 4.555 3.960 -0.071 0.000 0.299 542 G C -3.376 171.543 174.900 0.033 0.000 1.274 542 G CA -0.527 44.602 45.100 0.048 0.000 0.853 542 G HN 0.550 nan 8.290 nan 0.000 0.493 543 P HA 0.408 nan 4.420 nan 0.000 0.271 543 P C -0.783 176.552 177.300 0.058 0.000 1.216 543 P CA -0.261 62.862 63.100 0.038 0.000 0.776 543 P CB 1.645 33.351 31.700 0.010 0.000 0.881 544 L N 4.579 125.864 121.223 0.104 0.000 2.255 544 L HA 0.286 4.583 4.340 -0.071 0.000 0.289 544 L C -0.674 176.288 176.870 0.154 0.000 1.046 544 L CA -0.432 54.486 54.840 0.130 0.000 0.816 544 L CB -0.000 42.157 42.059 0.165 0.000 1.197 544 L HN 0.358 nan 8.230 nan 0.000 0.427 545 C N 6.312 125.669 119.300 0.095 0.000 2.322 545 C HA 0.597 5.015 4.460 -0.071 0.000 0.343 545 C C -0.112 174.943 174.990 0.109 0.000 1.190 545 C CA -0.602 58.462 59.018 0.077 0.000 1.704 545 C CB -0.704 27.059 27.740 0.039 0.000 2.293 545 C HN 0.710 nan 8.230 nan 0.000 0.523 546 L N 4.508 125.833 121.223 0.169 0.000 2.476 546 L HA 0.459 4.756 4.340 -0.071 0.000 0.269 546 L C -0.495 176.489 176.870 0.190 0.000 0.965 546 L CA 0.404 55.356 54.840 0.187 0.000 0.845 546 L CB 1.066 43.270 42.059 0.242 0.000 1.259 546 L HN 0.701 nan 8.230 nan 0.000 0.403 547 D N 3.991 124.460 120.400 0.114 0.000 2.697 547 D HA -0.243 4.354 4.640 -0.071 0.000 0.238 547 D C 0.354 176.694 176.300 0.066 0.000 1.152 547 D CA 1.366 55.420 54.000 0.090 0.000 0.666 547 D CB -0.551 40.314 40.800 0.107 0.000 1.037 547 D HN 0.966 nan 8.370 nan 0.000 0.423 548 E N -2.155 118.070 120.200 0.042 0.000 2.883 548 E HA -0.296 4.012 4.350 -0.071 0.000 0.271 548 E C 0.211 176.794 176.600 -0.027 0.000 1.049 548 E CA 1.413 57.819 56.400 0.009 0.000 0.817 548 E CB -0.516 29.189 29.700 0.008 0.000 1.407 548 E HN 0.559 nan 8.360 nan 0.000 0.434 549 K N -0.083 120.289 120.400 -0.047 0.000 2.346 549 K HA 0.561 4.838 4.320 -0.071 0.000 0.238 549 K C -0.410 176.032 176.600 -0.264 0.000 1.039 549 K CA -0.817 55.348 56.287 -0.202 0.000 0.861 549 K CB 1.652 33.961 32.500 -0.320 0.000 1.278 549 K HN -0.052 nan 8.250 nan 0.000 0.460 550 E N 0.761 120.693 120.200 -0.446 0.000 2.238 550 E HA 0.415 4.722 4.350 -0.071 0.000 0.267 550 E C -1.403 174.851 176.600 -0.576 0.000 0.887 550 E CA -0.632 55.572 56.400 -0.327 0.000 0.769 550 E CB 1.634 31.236 29.700 -0.164 0.000 1.187 550 E HN 0.252 nan 8.360 nan 0.000 0.416 551 F N 1.346 121.298 119.950 0.003 0.000 2.539 551 F HA 0.209 4.694 4.527 -0.070 0.000 0.318 551 F C -0.044 175.758 175.800 0.004 0.000 1.135 551 F CA -1.043 56.959 58.000 0.003 0.000 0.915 551 F CB 1.854 40.856 39.000 0.004 0.000 1.176 551 F HN 0.100 nan 8.300 nan 0.000 0.440 552 Q N 3.684 123.586 119.800 0.169 0.000 2.406 552 Q HA 0.319 4.617 4.340 -0.071 0.000 0.242 552 Q C -0.586 175.481 176.000 0.111 0.000 1.036 552 Q CA -0.399 55.467 55.803 0.105 0.000 0.904 552 Q CB 1.767 30.542 28.738 0.061 0.000 1.244 552 Q HN 0.372 nan 8.270 nan 0.000 0.478 553 V N 6.164 126.134 119.914 0.093 0.000 2.385 553 V HA 0.250 4.327 4.120 -0.071 0.000 0.269 553 V C -1.907 174.214 176.094 0.046 0.000 1.043 553 V CA -1.548 60.791 62.300 0.065 0.000 0.906 553 V CB 1.031 32.883 31.823 0.047 0.000 0.995 553 V HN 0.546 nan 8.190 nan 0.000 0.467 554 P HA 0.454 nan 4.420 nan 0.000 0.278 554 P C -0.902 176.417 177.300 0.033 0.000 1.238 554 P CA -0.500 62.620 63.100 0.033 0.000 0.794 554 P CB 0.987 32.705 31.700 0.030 0.000 0.955 555 M N 1.677 121.296 119.600 0.031 0.000 2.206 555 M HA 0.444 4.881 4.480 -0.071 0.000 0.272 555 M C -0.928 175.391 176.300 0.031 0.000 1.012 555 M CA -0.528 54.791 55.300 0.032 0.000 0.986 555 M CB 2.493 35.110 32.600 0.028 0.000 1.740 555 M HN 0.279 nan 8.290 nan 0.000 0.472 556 A N 2.455 125.296 122.820 0.035 0.000 2.253 556 A HA 0.809 5.086 4.320 -0.071 0.000 0.316 556 A C -0.269 177.333 177.584 0.030 0.000 1.327 556 A CA -0.315 51.742 52.037 0.033 0.000 0.917 556 A CB 0.749 19.772 19.000 0.037 0.000 1.162 556 A HN 0.732 nan 8.150 nan 0.000 0.535 557 T N 0.115 114.684 114.554 0.025 0.000 2.821 557 T HA 0.556 4.863 4.350 -0.071 0.000 0.306 557 T C 0.600 175.310 174.700 0.017 0.000 1.313 557 T CA 0.394 62.507 62.100 0.021 0.000 1.012 557 T CB 1.427 70.308 68.868 0.022 0.000 1.298 557 T HN 0.970 nan 8.240 nan 0.000 0.502 558 T N -0.972 113.590 114.554 0.013 0.000 3.043 558 T HA 0.364 4.672 4.350 -0.071 0.000 0.272 558 T C 0.344 175.047 174.700 0.004 0.000 0.990 558 T CA -0.243 61.861 62.100 0.008 0.000 0.897 558 T CB -0.013 68.858 68.868 0.006 0.000 1.111 558 T HN 0.585 nan 8.240 nan 0.000 0.529 559 E N 1.707 121.911 120.200 0.007 0.000 2.180 559 E HA 0.471 4.778 4.350 -0.071 0.000 0.283 559 E C 0.636 177.235 176.600 -0.001 0.000 1.061 559 E CA -0.584 55.818 56.400 0.003 0.000 0.861 559 E CB 0.295 30.000 29.700 0.009 0.000 1.056 559 E HN 0.491 nan 8.360 nan 0.000 0.407 560 G N 2.922 111.717 108.800 -0.009 0.000 2.353 560 G HA2 0.035 3.953 3.960 -0.071 0.000 0.239 560 G HA3 0.035 3.953 3.960 -0.071 0.000 0.239 560 G C 0.522 175.411 174.900 -0.019 0.000 1.295 560 G CA -0.001 45.091 45.100 -0.014 0.000 0.884 560 G HN 0.954 nan 8.290 nan 0.000 0.537 561 C N 1.115 120.405 119.300 -0.016 0.000 4.933 561 C HA -0.188 4.229 4.460 -0.071 0.000 0.249 561 C C 2.278 177.264 174.990 -0.007 0.000 1.406 561 C CA 0.492 59.498 59.018 -0.020 0.000 1.505 561 C CB -2.116 25.599 27.740 -0.042 0.000 1.870 561 C HN 0.843 nan 8.230 nan 0.000 0.651 562 L N 1.488 122.716 121.223 0.008 0.000 2.027 562 L HA -0.019 4.278 4.340 -0.071 0.000 0.206 562 L C 2.274 179.170 176.870 0.044 0.000 1.074 562 L CA 2.635 57.497 54.840 0.037 0.000 0.745 562 L CB -0.528 41.561 42.059 0.049 0.000 0.898 562 L HN 0.327 nan 8.230 nan 0.000 0.433 563 V N 0.038 119.969 119.914 0.029 0.000 2.358 563 V HA -0.208 3.869 4.120 -0.071 0.000 0.246 563 V C 2.776 178.884 176.094 0.024 0.000 1.047 563 V CA 1.465 63.781 62.300 0.027 0.000 1.035 563 V CB -1.387 30.449 31.823 0.022 0.000 0.658 563 V HN 0.582 nan 8.190 nan 0.000 0.452 564 A N -0.662 122.167 122.820 0.015 0.000 1.930 564 A HA -0.203 4.074 4.320 -0.071 0.000 0.217 564 A C 2.548 180.140 177.584 0.013 0.000 1.175 564 A CA 2.078 54.121 52.037 0.010 0.000 0.627 564 A CB -0.676 18.324 19.000 0.000 0.000 0.815 564 A HN 0.463 nan 8.150 nan 0.000 0.443 565 S N -0.879 114.830 115.700 0.015 0.000 2.355 565 S HA -0.135 4.293 4.470 -0.071 0.000 0.222 565 S C 2.080 176.706 174.600 0.043 0.000 1.031 565 S CA 2.159 60.370 58.200 0.020 0.000 0.993 565 S CB -0.582 62.625 63.200 0.011 0.000 0.859 565 S HN 0.607 nan 8.310 nan 0.000 0.453 566 T N 2.342 116.931 114.554 0.058 0.000 2.746 566 T HA -0.094 4.214 4.350 -0.071 0.000 0.267 566 T C 1.817 176.540 174.700 0.037 0.000 1.039 566 T CA 1.304 63.437 62.100 0.055 0.000 1.142 566 T CB -0.642 68.255 68.868 0.048 0.000 0.866 566 T HN 0.527 nan 8.240 nan 0.000 0.444 567 N N 0.720 119.438 118.700 0.031 0.000 2.223 567 N HA -0.135 4.563 4.740 -0.071 0.000 0.185 567 N C 2.181 177.705 175.510 0.023 0.000 1.016 567 N CA 0.868 53.934 53.050 0.026 0.000 0.863 567 N CB -0.032 38.468 38.487 0.021 0.000 0.983 567 N HN 0.338 nan 8.380 nan 0.000 0.429 568 R N 0.169 120.681 120.500 0.021 0.000 2.075 568 R HA -0.058 4.239 4.340 -0.071 0.000 0.232 568 R C 2.263 178.575 176.300 0.020 0.000 1.126 568 R CA 1.443 57.553 56.100 0.017 0.000 0.963 568 R CB -0.504 29.804 30.300 0.013 0.000 0.858 568 R HN 0.187 nan 8.270 nan 0.000 0.435 569 G N 0.176 108.992 108.800 0.026 0.000 2.450 569 G HA2 -0.283 3.635 3.960 -0.071 0.000 0.220 569 G HA3 -0.283 3.635 3.960 -0.071 0.000 0.220 569 G C 1.491 176.405 174.900 0.022 0.000 1.130 569 G CA 1.007 46.123 45.100 0.026 0.000 0.760 569 G HN 0.423 nan 8.290 nan 0.000 0.557 570 C N -0.315 119.001 119.300 0.025 0.000 2.446 570 C HA 0.085 4.502 4.460 -0.071 0.000 0.277 570 C C 2.833 177.837 174.990 0.024 0.000 1.275 570 C CA 0.890 59.925 59.018 0.028 0.000 1.727 570 C CB -0.669 27.091 27.740 0.034 0.000 2.010 570 C HN 0.510 nan 8.230 nan 0.000 0.486 571 R N 1.752 122.264 120.500 0.021 0.000 2.081 571 R HA -0.068 4.230 4.340 -0.071 0.000 0.235 571 R C 2.138 178.448 176.300 0.016 0.000 1.131 571 R CA 2.059 58.169 56.100 0.017 0.000 0.960 571 R CB -0.715 29.593 30.300 0.014 0.000 0.856 571 R HN 0.443 nan 8.270 nan 0.000 0.436 572 A N 0.232 123.061 122.820 0.015 0.000 1.933 572 A HA -0.107 4.170 4.320 -0.071 0.000 0.218 572 A C 2.273 179.865 177.584 0.014 0.000 1.175 572 A CA 1.635 53.680 52.037 0.014 0.000 0.628 572 A CB -0.563 18.445 19.000 0.013 0.000 0.814 572 A HN 0.387 nan 8.150 nan 0.000 0.444 573 I N -0.570 120.009 120.570 0.015 0.000 2.252 573 I HA -0.157 3.970 4.170 -0.071 0.000 0.245 573 I C 2.669 178.799 176.117 0.020 0.000 1.102 573 I CA 1.044 62.354 61.300 0.016 0.000 1.385 573 I CB -0.488 37.523 38.000 0.018 0.000 1.064 573 I HN 0.399 nan 8.210 nan 0.000 0.414 574 G N 0.813 109.626 108.800 0.021 0.000 2.402 574 G HA2 -0.159 3.759 3.960 -0.071 0.000 0.216 574 G HA3 -0.159 3.759 3.960 -0.071 0.000 0.216 574 G C 1.657 176.566 174.900 0.015 0.000 1.162 574 G CA 0.338 45.449 45.100 0.019 0.000 0.777 574 G HN 0.266 nan 8.290 nan 0.000 0.539 575 L N 0.840 122.071 121.223 0.014 0.000 2.376 575 L HA 0.116 4.413 4.340 -0.071 0.000 0.219 575 L C 2.644 179.523 176.870 0.015 0.000 1.133 575 L CA 0.487 55.334 54.840 0.013 0.000 0.816 575 L CB -0.015 42.051 42.059 0.012 0.000 0.933 575 L HN 0.324 nan 8.230 nan 0.000 0.449 576 G N -1.401 107.410 108.800 0.017 0.000 3.141 576 G HA2 0.301 4.219 3.960 -0.071 0.000 0.218 576 G HA3 0.301 4.219 3.960 -0.071 0.000 0.218 576 G C 1.206 176.120 174.900 0.024 0.000 1.170 576 G CA 0.488 45.601 45.100 0.021 0.000 0.769 576 G HN 0.446 nan 8.290 nan 0.000 0.546 577 G N -1.579 107.234 108.800 0.021 0.000 2.194 577 G HA2 0.308 4.226 3.960 -0.071 0.000 0.236 577 G HA3 0.308 4.226 3.960 -0.071 0.000 0.236 577 G C 0.858 175.773 174.900 0.025 0.000 0.987 577 G CA 0.508 45.621 45.100 0.022 0.000 0.635 577 G HN 2.143 nan 8.290 nan 0.000 0.520 578 G N -1.167 107.649 108.800 0.027 0.000 2.619 578 G HA2 0.519 4.437 3.960 -0.071 0.000 0.686 578 G HA3 0.519 4.437 3.960 -0.071 0.000 0.686 578 G C -0.055 174.866 174.900 0.035 0.000 1.256 578 G CA 0.797 45.916 45.100 0.032 0.000 0.826 578 G HN 2.184 nan 8.290 nan 0.000 0.619 579 A N 0.092 122.936 122.820 0.040 0.000 2.306 579 A HA 0.955 5.233 4.320 -0.071 0.000 0.330 579 A C 0.473 178.084 177.584 0.045 0.000 1.146 579 A CA 0.494 52.551 52.037 0.034 0.000 0.827 579 A CB 1.426 20.441 19.000 0.026 0.000 1.178 579 A HN 1.907 nan 8.150 nan 0.000 0.490 580 S N 0.131 115.855 115.700 0.039 0.000 2.566 580 S HA 0.833 5.261 4.470 -0.071 0.000 0.298 580 S C -0.336 174.283 174.600 0.031 0.000 1.083 580 S CA -0.299 57.927 58.200 0.043 0.000 0.978 580 S CB 1.649 64.878 63.200 0.048 0.000 1.073 580 S HN 1.456 nan 8.310 nan 0.000 0.491 581 S N 1.636 117.353 115.700 0.028 0.000 2.570 581 S HA 0.796 5.223 4.470 -0.071 0.000 0.270 581 S C -1.708 172.900 174.600 0.012 0.000 1.149 581 S CA -1.131 57.078 58.200 0.014 0.000 0.837 581 S CB 1.550 64.751 63.200 0.001 0.000 1.124 581 S HN 0.515 nan 8.310 nan 0.000 0.465 582 R N 0.844 121.346 120.500 0.003 0.000 2.621 582 R HA 0.552 4.849 4.340 -0.071 0.000 0.284 582 R C -1.492 174.801 176.300 -0.011 0.000 0.998 582 R CA -0.734 55.366 56.100 -0.001 0.000 0.895 582 R CB 1.911 32.211 30.300 0.001 0.000 1.195 582 R HN 0.633 nan 8.270 nan 0.000 0.450 583 V N 4.928 124.835 119.914 -0.012 0.000 2.432 583 V HA 0.180 4.257 4.120 -0.071 0.000 0.271 583 V C 1.517 177.600 176.094 -0.019 0.000 1.046 583 V CA -0.039 62.250 62.300 -0.018 0.000 0.945 583 V CB 1.088 32.901 31.823 -0.017 0.000 0.992 583 V HN 0.629 nan 8.190 nan 0.000 0.471 584 L N 4.044 125.251 121.223 -0.028 0.000 2.298 584 L HA 0.516 4.814 4.340 -0.071 0.000 0.209 584 L C 0.900 177.751 176.870 -0.032 0.000 1.084 584 L CA 0.822 55.642 54.840 -0.033 0.000 0.816 584 L CB 0.021 42.051 42.059 -0.047 0.000 0.967 584 L HN 0.740 nan 8.230 nan 0.000 0.460 585 A N -0.947 121.854 122.820 -0.031 0.000 2.610 585 A HA 0.632 4.910 4.320 -0.071 0.000 0.291 585 A C -1.911 175.661 177.584 -0.019 0.000 1.086 585 A CA -0.373 51.648 52.037 -0.027 0.000 0.677 585 A CB 1.827 20.805 19.000 -0.037 0.000 1.278 585 A HN -0.047 nan 8.150 nan 0.000 0.414 586 D N -0.497 119.897 120.400 -0.010 0.000 2.591 586 D HA 0.542 5.139 4.640 -0.071 0.000 0.222 586 D C -0.607 175.699 176.300 0.010 0.000 1.360 586 D CA 0.939 54.937 54.000 -0.004 0.000 0.967 586 D CB 1.453 42.249 40.800 -0.007 0.000 1.456 586 D HN 1.510 nan 8.370 nan 0.000 0.588 587 G N 2.555 111.364 108.800 0.016 0.000 1.824 587 G HA2 0.362 4.279 3.960 -0.071 0.000 0.294 587 G HA3 0.362 4.279 3.960 -0.071 0.000 0.294 587 G C -0.779 174.147 174.900 0.044 0.000 1.796 587 G CA -0.919 44.203 45.100 0.037 0.000 0.919 587 G HN 0.355 nan 8.290 nan 0.000 0.595 588 M N 2.647 122.284 119.600 0.061 0.000 2.248 588 M HA 0.664 5.102 4.480 -0.071 0.000 0.337 588 M C 0.796 177.160 176.300 0.105 0.000 1.121 588 M CA -0.099 55.244 55.300 0.073 0.000 1.155 588 M CB 0.648 33.293 32.600 0.075 0.000 1.514 588 M HN 0.826 nan 8.290 nan 0.000 0.452 589 T N 2.124 116.739 114.554 0.102 0.000 2.916 589 T HA 0.887 5.194 4.350 -0.071 0.000 0.292 589 T C -0.870 173.929 174.700 0.166 0.000 1.064 589 T CA -1.024 61.158 62.100 0.136 0.000 1.011 589 T CB 1.680 70.598 68.868 0.084 0.000 1.152 589 T HN 0.746 nan 8.240 nan 0.000 0.510 590 R N -0.292 120.351 120.500 0.239 0.000 2.604 590 R HA 0.686 4.983 4.340 -0.071 0.000 0.281 590 R C -0.361 176.144 176.300 0.341 0.000 1.020 590 R CA -0.550 55.698 56.100 0.247 0.000 0.899 590 R CB 1.782 32.216 30.300 0.223 0.000 1.205 590 R HN 1.114 nan 8.270 nan 0.000 0.450 591 G N 4.932 113.917 108.800 0.309 0.000 4.766 591 G HA2 0.312 4.229 3.960 -0.071 0.000 0.331 591 G HA3 0.312 4.229 3.960 -0.071 0.000 0.331 591 G C -2.462 172.673 174.900 0.393 0.000 1.473 591 G CA -1.153 44.191 45.100 0.407 0.000 1.076 591 G HN 0.446 nan 8.290 nan 0.000 0.544 592 P HA 0.115 nan 4.420 nan 0.000 0.269 592 P C -0.137 177.268 177.300 0.176 0.000 1.215 592 P CA -0.043 63.202 63.100 0.242 0.000 0.780 592 P CB 2.295 34.134 31.700 0.232 0.000 0.898 593 V N 3.798 123.744 119.914 0.053 0.000 2.417 593 V HA 0.404 4.481 4.120 -0.071 0.000 0.291 593 V C -0.116 175.876 176.094 -0.170 0.000 1.024 593 V CA -0.685 61.481 62.300 -0.224 0.000 0.861 593 V CB 1.415 33.049 31.823 -0.315 0.000 0.985 593 V HN 0.437 nan 8.190 nan 0.000 0.436 594 V N 5.157 124.942 119.914 -0.215 0.000 2.919 594 V HA 0.791 4.868 4.120 -0.071 0.000 0.316 594 V C -0.541 175.445 176.094 -0.181 0.000 1.077 594 V CA -1.035 61.181 62.300 -0.139 0.000 0.977 594 V CB 2.001 33.779 31.823 -0.074 0.000 1.039 594 V HN 0.941 nan 8.190 nan 0.000 0.441 595 R N 3.147 123.575 120.500 -0.121 0.000 2.686 595 R HA 0.739 5.037 4.340 -0.071 0.000 0.286 595 R C -1.382 174.872 176.300 -0.075 0.000 0.969 595 R CA -0.868 55.168 56.100 -0.107 0.000 0.898 595 R CB 1.891 32.142 30.300 -0.082 0.000 1.183 595 R HN 0.542 nan 8.270 nan 0.000 0.456 596 L N 2.198 123.376 121.223 -0.075 0.000 2.335 596 L HA 0.409 4.707 4.340 -0.071 0.000 0.268 596 L C -1.535 175.316 176.870 -0.033 0.000 1.016 596 L CA -2.506 52.303 54.840 -0.052 0.000 0.805 596 L CB 1.486 43.498 42.059 -0.078 0.000 1.311 596 L HN 0.351 nan 8.230 nan 0.000 0.456 597 P HA -0.019 nan 4.420 nan 0.000 0.219 597 P C -0.022 177.272 177.300 -0.010 0.000 1.150 597 P CA 1.220 64.316 63.100 -0.007 0.000 0.814 597 P CB 0.353 32.056 31.700 0.005 0.000 0.787 598 R N -2.051 118.440 120.500 -0.013 0.000 2.837 598 R HA 0.560 4.858 4.340 -0.071 0.000 0.271 598 R C 0.878 177.165 176.300 -0.023 0.000 0.993 598 R CA -0.568 55.524 56.100 -0.012 0.000 0.931 598 R CB 0.769 31.067 30.300 -0.003 0.000 1.206 598 R HN -0.158 nan 8.270 nan 0.000 0.474 599 A N 0.457 123.266 122.820 -0.018 0.000 2.019 599 A HA -0.126 4.152 4.320 -0.071 0.000 0.219 599 A C 1.820 179.392 177.584 -0.021 0.000 1.164 599 A CA 1.490 53.514 52.037 -0.022 0.000 0.644 599 A CB -0.612 18.381 19.000 -0.011 0.000 0.805 599 A HN 0.737 nan 8.150 nan 0.000 0.449 600 C N -0.185 119.108 119.300 -0.011 0.000 2.425 600 C HA -0.088 4.329 4.460 -0.071 0.000 0.277 600 C C 2.283 177.265 174.990 -0.012 0.000 1.280 600 C CA 1.002 60.017 59.018 -0.004 0.000 1.744 600 C CB -1.007 26.737 27.740 0.007 0.000 1.989 600 C HN 0.610 nan 8.230 nan 0.000 0.491 601 D N 1.081 121.467 120.400 -0.023 0.000 2.123 601 D HA -0.088 4.510 4.640 -0.071 0.000 0.200 601 D C 2.323 178.549 176.300 -0.123 0.000 0.976 601 D CA 1.834 55.807 54.000 -0.044 0.000 0.831 601 D CB -0.662 40.120 40.800 -0.029 0.000 0.974 601 D HN 0.611 nan 8.370 nan 0.000 0.469 602 S N 1.253 116.888 115.700 -0.110 0.000 2.382 602 S HA -0.103 4.325 4.470 -0.071 0.000 0.228 602 S C 2.217 176.745 174.600 -0.119 0.000 1.027 602 S CA 1.253 59.370 58.200 -0.138 0.000 0.991 602 S CB -0.336 62.801 63.200 -0.105 0.000 0.823 602 S HN 0.233 nan 8.310 nan 0.000 0.469 603 A N 1.650 124.427 122.820 -0.071 0.000 1.933 603 A HA -0.095 4.183 4.320 -0.071 0.000 0.218 603 A C 2.202 179.767 177.584 -0.031 0.000 1.175 603 A CA 1.576 53.589 52.037 -0.041 0.000 0.628 603 A CB -0.831 18.160 19.000 -0.016 0.000 0.814 603 A HN 0.703 nan 8.150 nan 0.000 0.444 604 E N -0.214 119.962 120.200 -0.040 0.000 2.106 604 E HA -0.115 4.192 4.350 -0.071 0.000 0.192 604 E C 1.801 178.371 176.600 -0.051 0.000 0.984 604 E CA 1.312 57.721 56.400 0.014 0.000 0.806 604 E CB -0.053 29.692 29.700 0.074 0.000 0.750 604 E HN 0.372 nan 8.360 nan 0.000 0.458 605 V N 1.402 121.118 119.914 -0.331 0.000 2.453 605 V HA -0.201 3.876 4.120 -0.071 0.000 0.247 605 V C 2.458 178.511 176.094 -0.068 0.000 1.048 605 V CA 1.689 63.690 62.300 -0.498 0.000 1.049 605 V CB -0.461 30.952 31.823 -0.682 0.000 0.672 605 V HN 0.222 nan 8.190 nan 0.000 0.457 606 K N 0.480 120.847 120.400 -0.054 0.000 2.057 606 K HA -0.172 4.105 4.320 -0.071 0.000 0.207 606 K C 2.201 178.829 176.600 0.046 0.000 1.049 606 K CA 1.630 57.914 56.287 -0.005 0.000 0.931 606 K CB -0.269 32.211 32.500 -0.033 0.000 0.714 606 K HN 0.432 nan 8.250 nan 0.000 0.440 607 A N 0.197 123.058 122.820 0.068 0.000 1.930 607 A HA -0.178 4.100 4.320 -0.071 0.000 0.217 607 A C 1.886 179.560 177.584 0.150 0.000 1.175 607 A CA 1.215 53.303 52.037 0.085 0.000 0.627 607 A CB -0.925 18.127 19.000 0.085 0.000 0.815 607 A HN 0.694 nan 8.150 nan 0.000 0.443 608 W N 0.530 121.862 121.300 0.055 0.000 2.381 608 W HA -0.094 4.531 4.660 -0.058 0.000 0.301 608 W C 1.596 178.152 176.519 0.063 0.000 1.205 608 W CA 1.645 59.052 57.345 0.103 0.000 1.285 608 W CB -0.167 29.459 29.460 0.276 0.000 1.133 608 W HN 0.233 nan 8.180 nan 0.000 0.521 609 L N 0.416 121.833 121.223 0.323 0.000 2.275 609 L HA -0.157 4.141 4.340 -0.071 0.000 0.215 609 L C 1.945 178.814 176.870 -0.000 0.000 1.119 609 L CA 1.367 56.301 54.840 0.157 0.000 0.790 609 L CB -0.553 41.623 42.059 0.194 0.000 0.919 609 L HN 0.041 nan 8.230 nan 0.000 0.443 610 E N -0.856 119.326 120.200 -0.031 0.000 2.442 610 E HA -0.022 4.286 4.350 -0.071 0.000 0.195 610 E C 0.815 177.347 176.600 -0.115 0.000 1.030 610 E CA 0.201 56.550 56.400 -0.085 0.000 0.869 610 E CB 0.230 29.888 29.700 -0.070 0.000 0.857 610 E HN 0.458 nan 8.360 nan 0.000 0.505 611 T N -1.079 113.385 114.554 -0.150 0.000 2.898 611 T HA 0.043 4.351 4.350 -0.071 0.000 0.301 611 T C 1.495 176.090 174.700 -0.174 0.000 1.049 611 T CA -0.054 61.939 62.100 -0.178 0.000 1.095 611 T CB 1.656 70.375 68.868 -0.248 0.000 0.976 611 T HN 0.002 nan 8.240 nan 0.000 0.539 612 S N 1.083 116.708 115.700 -0.125 0.000 2.383 612 S HA -0.160 4.268 4.470 -0.071 0.000 0.227 612 S C 1.765 176.321 174.600 -0.074 0.000 1.026 612 S CA 0.808 58.970 58.200 -0.064 0.000 0.981 612 S CB -0.501 62.669 63.200 -0.049 0.000 0.818 612 S HN 0.897 nan 8.310 nan 0.000 0.472 613 E N 1.929 122.028 120.200 -0.167 0.000 2.112 613 E HA 0.027 4.334 4.350 -0.071 0.000 0.190 613 E C 2.192 178.553 176.600 -0.399 0.000 0.979 613 E CA 1.101 57.381 56.400 -0.200 0.000 0.814 613 E CB -1.216 28.390 29.700 -0.156 0.000 0.762 613 E HN 0.561 nan 8.360 nan 0.000 0.460 614 G N 1.101 109.458 108.800 -0.738 0.000 2.421 614 G HA2 -0.281 3.636 3.960 -0.071 0.000 0.216 614 G HA3 -0.281 3.636 3.960 -0.071 0.000 0.216 614 G C 1.388 175.848 174.900 -0.733 0.000 1.171 614 G CA 0.774 44.974 45.100 -1.500 0.000 0.775 614 G HN 0.312 nan 8.290 nan 0.000 0.543 615 F N 2.514 122.186 119.950 -0.464 0.000 2.171 615 F HA 0.069 4.551 4.527 -0.075 0.000 0.300 615 F C 2.689 178.412 175.800 -0.128 0.000 1.090 615 F CA 1.223 59.093 58.000 -0.217 0.000 1.293 615 F CB -0.149 38.751 39.000 -0.167 0.000 1.013 615 F HN 0.221 nan 8.300 nan 0.000 0.486 616 A N -0.362 122.346 122.820 -0.187 0.000 1.930 616 A HA -0.074 4.203 4.320 -0.071 0.000 0.217 616 A C 2.306 179.788 177.584 -0.169 0.000 1.175 616 A CA 1.667 53.592 52.037 -0.186 0.000 0.627 616 A CB -1.285 17.680 19.000 -0.058 0.000 0.815 616 A HN 0.262 nan 8.150 nan 0.000 0.443 617 V N 0.542 120.375 119.914 -0.135 0.000 2.358 617 V HA -0.215 3.862 4.120 -0.071 0.000 0.246 617 V C 2.386 178.498 176.094 0.031 0.000 1.047 617 V CA 1.675 63.970 62.300 -0.007 0.000 1.035 617 V CB -0.534 31.320 31.823 0.051 0.000 0.658 617 V HN 0.514 nan 8.190 nan 0.000 0.452 618 I N 0.083 120.646 120.570 -0.011 0.000 2.353 618 I HA -0.177 3.950 4.170 -0.071 0.000 0.248 618 I C 2.375 178.484 176.117 -0.013 0.000 1.119 618 I CA 1.567 62.914 61.300 0.079 0.000 1.417 618 I CB -1.095 36.996 38.000 0.151 0.000 1.078 618 I HN 0.374 nan 8.210 nan 0.000 0.421 619 K N 1.207 121.429 120.400 -0.297 0.000 2.097 619 K HA -0.212 4.065 4.320 -0.071 0.000 0.205 619 K C 2.093 178.669 176.600 -0.040 0.000 1.050 619 K CA 1.396 57.501 56.287 -0.302 0.000 0.938 619 K CB 0.013 32.133 32.500 -0.633 0.000 0.718 619 K HN 0.242 nan 8.250 nan 0.000 0.442 620 E N -0.207 119.973 120.200 -0.033 0.000 2.106 620 E HA -0.180 4.127 4.350 -0.071 0.000 0.192 620 E C 1.718 178.358 176.600 0.067 0.000 0.984 620 E CA 1.003 57.418 56.400 0.026 0.000 0.806 620 E CB -0.081 29.633 29.700 0.023 0.000 0.750 620 E HN 0.436 nan 8.360 nan 0.000 0.458 621 A N 0.468 123.344 122.820 0.093 0.000 1.898 621 A HA -0.140 4.137 4.320 -0.071 0.000 0.216 621 A C 1.976 179.619 177.584 0.100 0.000 1.181 621 A CA 1.047 53.142 52.037 0.098 0.000 0.620 621 A CB -0.833 18.243 19.000 0.127 0.000 0.819 621 A HN 0.483 nan 8.150 nan 0.000 0.442 622 F N 1.152 121.104 119.950 0.003 0.000 2.102 622 F HA -0.194 4.288 4.527 -0.076 0.000 0.298 622 F C 1.544 177.346 175.800 0.002 0.000 1.105 622 F CA 2.166 60.164 58.000 -0.003 0.000 1.239 622 F CB -0.064 38.959 39.000 0.038 0.000 0.991 622 F HN 0.231 nan 8.300 nan 0.000 0.474 623 D N -0.578 119.980 120.400 0.264 0.000 2.312 623 D HA -0.100 4.498 4.640 -0.071 0.000 0.211 623 D C 2.353 178.680 176.300 0.046 0.000 0.964 623 D CA 1.202 55.308 54.000 0.176 0.000 0.877 623 D CB -0.374 40.516 40.800 0.151 0.000 0.924 623 D HN 0.359 nan 8.370 nan 0.000 0.515 624 S N -0.689 115.019 115.700 0.013 0.000 2.522 624 S HA -0.088 4.340 4.470 -0.071 0.000 0.227 624 S C 1.851 176.419 174.600 -0.053 0.000 0.986 624 S CA 1.048 59.239 58.200 -0.015 0.000 0.929 624 S CB -0.512 62.686 63.200 -0.004 0.000 0.769 624 S HN 0.292 nan 8.310 nan 0.000 0.529 625 T N -1.551 112.944 114.554 -0.098 0.000 3.067 625 T HA 0.280 4.588 4.350 -0.071 0.000 0.261 625 T C 0.657 175.291 174.700 -0.110 0.000 1.110 625 T CA 0.454 62.477 62.100 -0.128 0.000 1.113 625 T CB -0.169 68.566 68.868 -0.223 0.000 0.917 625 T HN 0.452 nan 8.240 nan 0.000 0.499 626 S N 0.141 115.784 115.700 -0.095 0.000 2.578 626 S HA 0.350 4.778 4.470 -0.071 0.000 0.272 626 S C 0.590 175.128 174.600 -0.104 0.000 1.145 626 S CA -0.617 57.530 58.200 -0.088 0.000 0.835 626 S CB 1.471 64.641 63.200 -0.051 0.000 1.104 626 S HN 0.416 nan 8.310 nan 0.000 0.458 627 R N 1.261 121.625 120.500 -0.227 0.000 2.148 627 R HA 0.069 4.366 4.340 -0.071 0.000 0.227 627 R C 0.749 176.877 176.300 -0.287 0.000 1.103 627 R CA 1.672 57.580 56.100 -0.320 0.000 0.983 627 R CB -0.543 29.463 30.300 -0.490 0.000 0.874 627 R HN 0.631 nan 8.270 nan 0.000 0.451 628 F N 1.305 121.274 119.950 0.032 0.000 2.776 628 F HA 0.348 4.831 4.527 -0.072 0.000 0.300 628 F C 1.129 176.984 175.800 0.092 0.000 1.116 628 F CA -0.358 57.673 58.000 0.052 0.000 1.375 628 F CB 0.338 39.364 39.000 0.043 0.000 1.109 628 F HN 0.037 nan 8.300 nan 0.000 0.585 629 A N 1.477 124.434 122.820 0.227 0.000 2.489 629 A HA 0.360 4.637 4.320 -0.071 0.000 0.289 629 A C 0.031 177.808 177.584 0.320 0.000 1.216 629 A CA 0.043 52.250 52.037 0.283 0.000 0.883 629 A CB -0.389 18.664 19.000 0.089 0.000 1.110 629 A HN 0.265 nan 8.150 nan 0.000 0.523 630 R N 2.151 122.844 120.500 0.321 0.000 2.487 630 R HA 0.343 4.640 4.340 -0.071 0.000 0.288 630 R C -0.917 175.472 176.300 0.148 0.000 1.394 630 R CA -0.507 55.722 56.100 0.215 0.000 1.155 630 R CB 0.826 31.224 30.300 0.162 0.000 1.156 630 R HN 0.686 nan 8.270 nan 0.000 0.553 631 L N 2.350 123.610 121.223 0.062 0.000 2.455 631 L HA 0.133 4.431 4.340 -0.071 0.000 0.272 631 L C 0.089 176.998 176.870 0.065 0.000 1.174 631 L CA 0.916 55.655 54.840 -0.168 0.000 0.869 631 L CB 0.485 42.298 42.059 -0.409 0.000 1.130 631 L HN 0.599 nan 8.230 nan 0.000 0.474 632 Q N 2.208 122.045 119.800 0.062 0.000 2.173 632 Q HA 0.286 4.583 4.340 -0.071 0.000 0.186 632 Q C -0.464 175.614 176.000 0.130 0.000 1.018 632 Q CA -1.061 54.805 55.803 0.105 0.000 1.064 632 Q CB 0.533 29.294 28.738 0.039 0.000 1.130 632 Q HN 0.427 nan 8.270 nan 0.000 0.553 633 K N 0.893 121.272 120.400 -0.034 0.000 2.524 633 K HA -0.001 4.276 4.320 -0.071 0.000 0.279 633 K C -1.141 175.401 176.600 -0.096 0.000 0.993 633 K CA 0.158 56.320 56.287 -0.208 0.000 1.030 633 K CB -0.033 32.351 32.500 -0.195 0.000 0.891 633 K HN 0.282 nan 8.250 nan 0.000 0.488 634 L N 4.362 125.503 121.223 -0.136 0.000 2.326 634 L HA 0.262 4.560 4.340 -0.071 0.000 0.278 634 L C -0.514 176.323 176.870 -0.055 0.000 1.092 634 L CA 0.109 54.903 54.840 -0.076 0.000 0.810 634 L CB 0.682 42.707 42.059 -0.057 0.000 1.153 634 L HN 0.767 nan 8.230 nan 0.000 0.439 635 H N 1.397 120.430 119.070 -0.061 0.000 2.481 635 H HA 0.639 5.151 4.556 -0.074 0.000 0.333 635 H C -0.558 174.827 175.328 0.095 0.000 1.066 635 H CA -0.356 55.700 56.048 0.013 0.000 1.209 635 H CB 1.023 30.805 29.762 0.033 0.000 1.445 635 H HN 0.740 nan 8.280 nan 0.000 0.488 636 T N 1.360 115.896 114.554 -0.029 0.000 2.916 636 T HA 0.601 4.909 4.350 -0.071 0.000 0.292 636 T C -0.637 174.105 174.700 0.071 0.000 1.055 636 T CA -1.033 61.111 62.100 0.073 0.000 1.009 636 T CB 1.721 70.569 68.868 -0.035 0.000 1.118 636 T HN 0.497 nan 8.240 nan 0.000 0.497 637 S N 0.690 116.405 115.700 0.025 0.000 2.543 637 S HA 0.639 5.067 4.470 -0.071 0.000 0.271 637 S C -1.424 173.194 174.600 0.029 0.000 1.148 637 S CA -0.893 57.321 58.200 0.023 0.000 0.914 637 S CB 0.890 64.112 63.200 0.037 0.000 1.096 637 S HN 0.790 nan 8.310 nan 0.000 0.471 638 I N 3.226 123.819 120.570 0.038 0.000 2.460 638 I HA 0.684 4.811 4.170 -0.071 0.000 0.298 638 I C 0.104 176.269 176.117 0.080 0.000 0.989 638 I CA -0.554 60.772 61.300 0.043 0.000 1.173 638 I CB 1.853 39.855 38.000 0.002 0.000 1.338 638 I HN 0.847 nan 8.210 nan 0.000 0.456 639 A N 5.210 128.099 122.820 0.114 0.000 2.893 639 A HA 0.677 4.954 4.320 -0.071 0.000 0.333 639 A C 0.404 178.022 177.584 0.057 0.000 1.152 639 A CA 0.138 52.240 52.037 0.109 0.000 0.782 639 A CB 0.086 19.212 19.000 0.210 0.000 1.108 639 A HN 1.078 nan 8.150 nan 0.000 0.469 640 G N 2.699 111.515 108.800 0.027 0.000 2.561 640 G HA2 -0.378 3.539 3.960 -0.071 0.000 0.289 640 G HA3 -0.378 3.539 3.960 -0.071 0.000 0.289 640 G C 1.126 176.018 174.900 -0.012 0.000 1.169 640 G CA 0.703 45.809 45.100 0.009 0.000 0.980 640 G HN 1.495 nan 8.290 nan 0.000 0.550 641 R N 1.406 121.893 120.500 -0.021 0.000 2.313 641 R HA 0.131 4.428 4.340 -0.071 0.000 0.199 641 R C 0.241 176.492 176.300 -0.080 0.000 0.958 641 R CA 0.668 56.741 56.100 -0.045 0.000 1.047 641 R CB -0.322 29.957 30.300 -0.036 0.000 0.955 641 R HN 0.387 nan 8.270 nan 0.000 0.481 642 N N 1.502 120.150 118.700 -0.088 0.000 2.525 642 N HA 0.188 4.885 4.740 -0.071 0.000 0.271 642 N C -1.189 174.177 175.510 -0.240 0.000 1.194 642 N CA -0.347 52.581 53.050 -0.204 0.000 0.964 642 N CB 1.376 39.734 38.487 -0.215 0.000 1.126 642 N HN 0.112 nan 8.380 nan 0.000 0.452 643 L N 2.687 123.685 121.223 -0.375 0.000 2.404 643 L HA 0.415 4.713 4.340 -0.071 0.000 0.272 643 L C -1.802 174.808 176.870 -0.434 0.000 0.980 643 L CA -0.644 54.025 54.840 -0.286 0.000 0.836 643 L CB 0.651 42.606 42.059 -0.173 0.000 1.238 643 L HN 0.423 nan 8.230 nan 0.000 0.408 644 Y N 5.773 125.946 120.300 -0.212 0.000 2.326 644 Y HA 0.616 5.160 4.550 -0.010 0.000 0.337 644 Y C -0.036 175.757 175.900 -0.178 0.000 1.023 644 Y CA -0.328 57.593 58.100 -0.299 0.000 1.143 644 Y CB 1.181 39.148 38.460 -0.822 0.000 1.183 644 Y HN 0.405 nan 8.280 nan 0.000 0.485 645 I N 4.202 124.858 120.570 0.143 0.000 2.418 645 I HA 0.394 4.521 4.170 -0.071 0.000 0.287 645 I C -0.304 175.953 176.117 0.234 0.000 1.008 645 I CA -0.792 60.571 61.300 0.104 0.000 1.104 645 I CB 1.678 39.672 38.000 -0.010 0.000 1.264 645 I HN 0.461 nan 8.210 nan 0.000 0.438 646 R N 6.158 126.791 120.500 0.220 0.000 2.215 646 R HA 0.458 4.755 4.340 -0.071 0.000 0.337 646 R C -1.363 174.947 176.300 0.017 0.000 1.010 646 R CA -0.519 55.716 56.100 0.226 0.000 0.871 646 R CB 0.490 30.904 30.300 0.190 0.000 1.134 646 R HN 0.347 nan 8.270 nan 0.000 0.477 647 F N 2.325 122.358 119.950 0.137 0.000 2.396 647 F HA 0.251 4.727 4.527 -0.085 0.000 0.343 647 F C 0.569 176.377 175.800 0.014 0.000 1.104 647 F CA -0.082 57.938 58.000 0.033 0.000 1.161 647 F CB 1.412 40.456 39.000 0.072 0.000 1.146 647 F HN 0.371 nan 8.300 nan 0.000 0.522 648 Q N 2.441 122.288 119.800 0.078 0.000 2.304 648 Q HA 0.609 4.906 4.340 -0.071 0.000 0.270 648 Q C -1.275 174.743 176.000 0.030 0.000 1.035 648 Q CA -0.506 55.338 55.803 0.069 0.000 0.781 648 Q CB 2.011 30.774 28.738 0.040 0.000 1.261 648 Q HN 0.729 nan 8.270 nan 0.000 0.444 649 S N 2.951 118.718 115.700 0.111 0.000 2.550 649 S HA 0.554 4.981 4.470 -0.071 0.000 0.270 649 S C -1.018 173.666 174.600 0.139 0.000 1.145 649 S CA -0.770 57.514 58.200 0.140 0.000 0.852 649 S CB 1.356 64.720 63.200 0.274 0.000 1.119 649 S HN 0.755 nan 8.310 nan 0.000 0.465 650 R N 0.956 121.525 120.500 0.116 0.000 2.893 650 R HA 0.389 4.686 4.340 -0.071 0.000 0.279 650 R C 0.287 176.647 176.300 0.100 0.000 1.076 650 R CA 0.606 56.753 56.100 0.078 0.000 1.203 650 R CB 0.289 30.624 30.300 0.058 0.000 1.137 650 R HN 0.836 nan 8.270 nan 0.000 0.541 651 S N -1.403 114.296 115.700 -0.003 0.000 2.865 651 S HA 0.223 4.650 4.470 -0.071 0.000 0.240 651 S C 0.569 174.949 174.600 -0.367 0.000 0.795 651 S CA -0.282 57.895 58.200 -0.037 0.000 1.073 651 S CB 0.442 63.649 63.200 0.012 0.000 1.393 651 S HN 1.122 nan 8.310 nan 0.000 0.491 652 G N 3.021 111.396 108.800 -0.708 0.000 2.596 652 G HA2 -0.325 3.592 3.960 -0.071 0.000 0.295 652 G HA3 -0.325 3.592 3.960 -0.071 0.000 0.295 652 G C 0.093 174.717 174.900 -0.461 0.000 1.240 652 G CA 0.844 45.316 45.100 -1.046 0.000 0.985 652 G HN 0.477 nan 8.290 nan 0.000 0.555 653 D N 1.784 121.960 120.400 -0.374 0.000 2.349 653 D HA 0.402 4.999 4.640 -0.071 0.000 0.214 653 D C 1.350 177.565 176.300 -0.143 0.000 1.063 653 D CA 0.788 54.672 54.000 -0.194 0.000 0.847 653 D CB 0.203 40.921 40.800 -0.137 0.000 0.933 653 D HN 0.746 nan 8.370 nan 0.000 0.513 654 A N 1.229 123.959 122.820 -0.150 0.000 2.371 654 A HA 0.174 4.452 4.320 -0.071 0.000 0.257 654 A C 1.359 178.902 177.584 -0.068 0.000 1.089 654 A CA -0.371 51.616 52.037 -0.083 0.000 0.794 654 A CB 0.977 19.951 19.000 -0.043 0.000 1.029 654 A HN -0.000 nan 8.150 nan 0.000 0.488 655 M N 1.814 121.384 119.600 -0.050 0.000 2.149 655 M HA -0.046 4.392 4.480 -0.071 0.000 0.261 655 M C 1.264 177.562 176.300 -0.003 0.000 1.064 655 M CA 2.628 57.907 55.300 -0.034 0.000 1.102 655 M CB -0.783 31.795 32.600 -0.036 0.000 1.369 655 M HN 1.724 nan 8.290 nan 0.000 0.408 656 G N -0.347 108.458 108.800 0.007 0.000 2.134 656 G HA2 -0.212 3.705 3.960 -0.071 0.000 0.209 656 G HA3 -0.212 3.705 3.960 -0.071 0.000 0.209 656 G C 0.756 175.687 174.900 0.051 0.000 0.993 656 G CA 0.519 45.639 45.100 0.033 0.000 0.669 656 G HN 0.434 nan 8.290 nan 0.000 0.519 657 M N -0.004 119.621 119.600 0.041 0.000 2.099 657 M HA -0.041 4.397 4.480 -0.071 0.000 0.262 657 M C 2.436 178.759 176.300 0.038 0.000 1.067 657 M CA 1.581 56.910 55.300 0.049 0.000 1.124 657 M CB -0.579 32.047 32.600 0.043 0.000 1.353 657 M HN 0.294 nan 8.290 nan 0.000 0.410 658 N N 0.457 119.172 118.700 0.025 0.000 2.120 658 N HA -0.162 4.535 4.740 -0.071 0.000 0.188 658 N C 1.673 177.181 175.510 -0.004 0.000 1.024 658 N CA 1.201 54.258 53.050 0.010 0.000 0.852 658 N CB -0.421 38.072 38.487 0.009 0.000 1.003 658 N HN 0.350 nan 8.380 nan 0.000 0.424 659 M N 0.764 120.370 119.600 0.010 0.000 2.099 659 M HA -0.061 4.377 4.480 -0.071 0.000 0.262 659 M C 1.613 177.880 176.300 -0.054 0.000 1.067 659 M CA 1.206 56.500 55.300 -0.009 0.000 1.124 659 M CB -0.240 32.390 32.600 0.049 0.000 1.353 659 M HN -0.042 nan 8.290 nan 0.000 0.410 660 I N 0.399 120.989 120.570 0.033 0.000 2.361 660 I HA -0.215 3.913 4.170 -0.071 0.000 0.251 660 I C 2.690 178.823 176.117 0.027 0.000 1.133 660 I CA 1.644 63.013 61.300 0.116 0.000 1.413 660 I CB -1.463 36.674 38.000 0.229 0.000 1.073 660 I HN 0.440 nan 8.210 nan 0.000 0.424 661 S N 0.615 116.315 115.700 0.001 0.000 2.406 661 S HA -0.186 4.242 4.470 -0.071 0.000 0.228 661 S C 2.104 176.641 174.600 -0.105 0.000 1.020 661 S CA 0.979 59.165 58.200 -0.023 0.000 0.965 661 S CB -0.076 63.126 63.200 0.004 0.000 0.798 661 S HN 0.367 nan 8.310 nan 0.000 0.488 662 K N 0.505 120.824 120.400 -0.135 0.000 2.025 662 K HA -0.002 4.275 4.320 -0.071 0.000 0.207 662 K C 2.280 178.700 176.600 -0.299 0.000 1.049 662 K CA 1.215 57.399 56.287 -0.171 0.000 0.933 662 K CB -0.936 31.480 32.500 -0.139 0.000 0.714 662 K HN 0.494 nan 8.250 nan 0.000 0.438 663 G N -0.030 108.449 108.800 -0.535 0.000 2.442 663 G HA2 -0.243 3.675 3.960 -0.071 0.000 0.219 663 G HA3 -0.243 3.675 3.960 -0.071 0.000 0.219 663 G C 1.410 175.897 174.900 -0.687 0.000 1.141 663 G CA 1.441 45.901 45.100 -1.068 0.000 0.763 663 G HN 0.316 nan 8.290 nan 0.000 0.554 664 T N 0.689 115.000 114.554 -0.405 0.000 2.777 664 T HA -0.040 4.268 4.350 -0.071 0.000 0.266 664 T C 2.201 176.716 174.700 -0.308 0.000 1.040 664 T CA 1.394 63.229 62.100 -0.441 0.000 1.141 664 T CB -0.136 68.543 68.868 -0.314 0.000 0.868 664 T HN 0.459 nan 8.240 nan 0.000 0.444 665 E N 0.725 120.812 120.200 -0.189 0.000 2.077 665 E HA -0.148 4.159 4.350 -0.071 0.000 0.193 665 E C 2.264 178.817 176.600 -0.078 0.000 0.989 665 E CA 1.005 57.341 56.400 -0.107 0.000 0.800 665 E CB -0.096 29.555 29.700 -0.082 0.000 0.746 665 E HN 0.226 nan 8.360 nan 0.000 0.452 666 K N 0.978 121.317 120.400 -0.101 0.000 2.097 666 K HA -0.088 4.189 4.320 -0.071 0.000 0.205 666 K C 1.843 178.453 176.600 0.016 0.000 1.050 666 K CA 1.201 57.460 56.287 -0.047 0.000 0.938 666 K CB -0.171 32.282 32.500 -0.078 0.000 0.718 666 K HN 0.096 nan 8.250 nan 0.000 0.442 667 A N 0.280 123.104 122.820 0.008 0.000 1.930 667 A HA -0.043 4.234 4.320 -0.071 0.000 0.217 667 A C 2.071 179.760 177.584 0.175 0.000 1.175 667 A CA 1.190 53.306 52.037 0.132 0.000 0.627 667 A CB -0.501 18.604 19.000 0.174 0.000 0.815 667 A HN 0.287 nan 8.150 nan 0.000 0.443 668 L N -1.057 120.222 121.223 0.093 0.000 2.109 668 L HA -0.100 4.198 4.340 -0.071 0.000 0.207 668 L C 2.854 179.812 176.870 0.147 0.000 1.086 668 L CA 1.252 56.177 54.840 0.143 0.000 0.760 668 L CB -0.456 41.650 42.059 0.079 0.000 0.910 668 L HN 0.467 nan 8.230 nan 0.000 0.437 669 S N 0.280 116.043 115.700 0.104 0.000 2.370 669 S HA -0.258 4.169 4.470 -0.071 0.000 0.226 669 S C 2.055 176.760 174.600 0.175 0.000 1.033 669 S CA 1.918 60.193 58.200 0.125 0.000 1.011 669 S CB -0.048 63.196 63.200 0.073 0.000 0.852 669 S HN 0.226 nan 8.310 nan 0.000 0.457 670 K N 0.901 121.407 120.400 0.176 0.000 2.097 670 K HA 0.060 4.337 4.320 -0.071 0.000 0.205 670 K C 1.914 178.692 176.600 0.298 0.000 1.050 670 K CA 1.107 57.529 56.287 0.225 0.000 0.938 670 K CB -0.802 31.838 32.500 0.234 0.000 0.718 670 K HN 0.370 nan 8.250 nan 0.000 0.442 671 L N 0.765 122.158 121.223 0.284 0.000 2.131 671 L HA -0.136 4.161 4.340 -0.071 0.000 0.210 671 L C 2.237 179.269 176.870 0.269 0.000 1.092 671 L CA 1.971 56.970 54.840 0.265 0.000 0.759 671 L CB -0.748 41.476 42.059 0.275 0.000 0.903 671 L HN 0.501 nan 8.230 nan 0.000 0.435 672 H N -0.672 118.480 119.070 0.137 0.000 2.457 672 H HA -0.135 4.379 4.556 -0.071 0.000 0.294 672 H C 1.798 177.148 175.328 0.037 0.000 1.064 672 H CA 1.451 57.554 56.048 0.092 0.000 1.330 672 H CB 0.401 30.198 29.762 0.059 0.000 1.395 672 H HN 0.545 nan 8.280 nan 0.000 0.541 673 E N -0.128 120.032 120.200 -0.065 0.000 2.077 673 E HA -0.198 4.109 4.350 -0.071 0.000 0.193 673 E C 1.589 177.966 176.600 -0.372 0.000 0.989 673 E CA 1.243 57.497 56.400 -0.243 0.000 0.800 673 E CB -0.047 29.549 29.700 -0.173 0.000 0.746 673 E HN 0.603 nan 8.360 nan 0.000 0.452 674 Y N -1.249 118.846 120.300 -0.342 0.000 2.475 674 Y HA 0.042 4.545 4.550 -0.078 0.000 0.289 674 Y C 0.454 175.775 175.900 -0.965 0.000 1.121 674 Y CA 0.480 58.173 58.100 -0.678 0.000 1.257 674 Y CB 0.471 38.327 38.460 -1.006 0.000 1.026 674 Y HN -0.098 nan 8.280 nan 0.000 0.555 675 F N 0.568 120.432 119.950 -0.144 0.000 2.769 675 F HA 0.328 4.824 4.527 -0.053 0.000 0.358 675 F C -1.948 173.826 175.800 -0.044 0.000 1.285 675 F CA -2.239 55.695 58.000 -0.109 0.000 1.199 675 F CB 1.186 40.121 39.000 -0.109 0.000 1.558 675 F HN -0.177 nan 8.300 nan 0.000 0.583 676 P HA -0.166 nan 4.420 nan 0.000 0.222 676 P C 0.772 178.194 177.300 0.204 0.000 1.147 676 P CA 1.427 64.468 63.100 -0.098 0.000 0.790 676 P CB 0.344 31.940 31.700 -0.172 0.000 0.780 677 E N -0.912 119.385 120.200 0.160 0.000 2.482 677 E HA 0.028 4.335 4.350 -0.071 0.000 0.196 677 E C 1.055 177.725 176.600 0.117 0.000 1.047 677 E CA -0.188 56.288 56.400 0.127 0.000 0.869 677 E CB -0.209 29.542 29.700 0.085 0.000 0.836 677 E HN 0.313 nan 8.360 nan 0.000 0.520 678 M N 2.254 121.956 119.600 0.171 0.000 2.246 678 M HA -0.031 4.406 4.480 -0.071 0.000 0.350 678 M C -0.154 176.151 176.300 0.007 0.000 1.406 678 M CA 0.354 55.704 55.300 0.083 0.000 1.089 678 M CB 0.533 33.201 32.600 0.114 0.000 1.782 678 M HN -0.141 nan 8.290 nan 0.000 0.457 679 Q N 5.747 125.527 119.800 -0.034 0.000 2.271 679 Q HA 0.418 4.715 4.340 -0.071 0.000 0.258 679 Q C -1.426 174.533 176.000 -0.067 0.000 0.936 679 Q CA -0.605 55.158 55.803 -0.067 0.000 0.909 679 Q CB 1.040 29.749 28.738 -0.049 0.000 1.253 679 Q HN 0.823 nan 8.270 nan 0.000 0.440 680 I N 5.563 126.086 120.570 -0.077 0.000 2.347 680 I HA -0.021 4.106 4.170 -0.071 0.000 0.294 680 I C 0.812 176.904 176.117 -0.042 0.000 1.090 680 I CA -0.263 61.008 61.300 -0.050 0.000 1.314 680 I CB 0.731 38.705 38.000 -0.043 0.000 1.423 680 I HN 0.742 nan 8.210 nan 0.000 0.503 681 L N 7.092 128.291 121.223 -0.041 0.000 2.095 681 L HA 0.309 4.606 4.340 -0.071 0.000 0.204 681 L C 0.804 177.670 176.870 -0.006 0.000 1.080 681 L CA 1.168 55.990 54.840 -0.029 0.000 0.759 681 L CB -0.007 42.027 42.059 -0.041 0.000 0.914 681 L HN 0.724 nan 8.230 nan 0.000 0.439 682 A N -2.804 120.020 122.820 0.006 0.000 2.555 682 A HA 0.475 4.753 4.320 -0.071 0.000 0.297 682 A C 0.422 178.036 177.584 0.049 0.000 1.060 682 A CA -0.155 51.900 52.037 0.030 0.000 0.710 682 A CB 0.546 19.575 19.000 0.048 0.000 1.282 682 A HN -0.169 nan 8.150 nan 0.000 0.399 683 V N 0.834 120.776 119.914 0.047 0.000 2.667 683 V HA 0.002 4.080 4.120 -0.071 0.000 0.252 683 V C 1.340 177.494 176.094 0.100 0.000 1.065 683 V CA 2.229 64.564 62.300 0.059 0.000 1.083 683 V CB 0.088 31.929 31.823 0.030 0.000 0.692 683 V HN 0.855 nan 8.190 nan 0.000 0.468 684 S N 0.189 115.950 115.700 0.101 0.000 2.530 684 S HA 0.580 5.008 4.470 -0.071 0.000 0.322 684 S C 0.679 175.370 174.600 0.152 0.000 1.085 684 S CA -0.086 58.195 58.200 0.135 0.000 1.096 684 S CB 1.321 64.587 63.200 0.108 0.000 0.988 684 S HN 0.385 nan 8.310 nan 0.000 0.466 685 G N 3.110 112.043 108.800 0.222 0.000 3.523 685 G HA2 0.189 4.106 3.960 -0.071 0.000 0.270 685 G HA3 0.189 4.106 3.960 -0.071 0.000 0.270 685 G C 0.403 175.475 174.900 0.285 0.000 1.134 685 G CA -0.562 44.709 45.100 0.285 0.000 0.825 685 G HN 0.816 nan 8.290 nan 0.000 0.534 686 N N -1.592 117.232 118.700 0.205 0.000 2.800 686 N HA -0.231 4.466 4.740 -0.071 0.000 0.250 686 N C 0.347 175.964 175.510 0.178 0.000 1.078 686 N CA 0.804 53.944 53.050 0.151 0.000 0.804 686 N CB -1.565 36.982 38.487 0.101 0.000 1.135 686 N HN 0.518 nan 8.380 nan 0.000 0.565 687 Y N -0.306 120.043 120.300 0.082 0.000 2.457 687 Y HA 0.229 4.745 4.550 -0.056 0.000 0.263 687 Y C 1.755 177.696 175.900 0.068 0.000 1.164 687 Y CA 0.006 58.137 58.100 0.050 0.000 1.274 687 Y CB 0.021 38.559 38.460 0.131 0.000 1.097 687 Y HN 0.363 nan 8.280 nan 0.000 0.523 688 C N -0.808 118.546 119.300 0.091 0.000 2.442 688 C HA -0.075 4.342 4.460 -0.071 0.000 0.279 688 C C 1.218 176.177 174.990 -0.051 0.000 1.237 688 C CA 1.070 60.115 59.018 0.044 0.000 1.722 688 C CB -1.265 26.529 27.740 0.091 0.000 2.056 688 C HN 0.321 nan 8.230 nan 0.000 0.469 689 T N 0.870 115.396 114.554 -0.047 0.000 2.824 689 T HA 0.391 4.699 4.350 -0.071 0.000 0.280 689 T C -0.991 173.723 174.700 0.024 0.000 0.995 689 T CA 0.120 62.220 62.100 0.001 0.000 1.009 689 T CB 1.337 70.196 68.868 -0.016 0.000 0.955 689 T HN 0.319 nan 8.240 nan 0.000 0.452 690 D N 1.934 122.360 120.400 0.043 0.000 2.303 690 D HA 0.329 4.926 4.640 -0.071 0.000 0.236 690 D C 0.072 176.396 176.300 0.039 0.000 1.068 690 D CA -0.496 53.532 54.000 0.046 0.000 0.830 690 D CB 0.511 41.345 40.800 0.057 0.000 1.109 690 D HN 0.477 nan 8.370 nan 0.000 0.496 691 K N 0.794 121.216 120.400 0.036 0.000 3.209 691 K HA -0.242 4.036 4.320 -0.071 0.000 0.289 691 K C -0.631 175.980 176.600 0.019 0.000 1.191 691 K CA 0.886 57.191 56.287 0.030 0.000 0.851 691 K CB -0.861 31.660 32.500 0.034 0.000 1.242 691 K HN 0.331 nan 8.250 nan 0.000 0.480 692 K N 0.033 120.442 120.400 0.015 0.000 2.426 692 K HA 0.380 4.657 4.320 -0.071 0.000 0.251 692 K C -2.695 173.903 176.600 -0.003 0.000 0.941 692 K CA -2.071 54.219 56.287 0.005 0.000 0.808 692 K CB 1.411 33.917 32.500 0.010 0.000 1.265 692 K HN -0.227 nan 8.250 nan 0.000 0.432 693 P HA 0.270 nan 4.420 nan 0.000 0.271 693 P C -1.378 175.908 177.300 -0.023 0.000 1.216 693 P CA -0.381 62.701 63.100 -0.029 0.000 0.771 693 P CB 1.046 32.715 31.700 -0.051 0.000 0.864 694 A N 2.222 125.032 122.820 -0.016 0.000 2.512 694 A HA 0.540 4.818 4.320 -0.071 0.000 0.294 694 A C 0.852 178.444 177.584 0.014 0.000 1.054 694 A CA -0.112 51.917 52.037 -0.012 0.000 0.756 694 A CB 0.989 19.976 19.000 -0.022 0.000 1.293 694 A HN 0.398 nan 8.150 nan 0.000 0.395 695 A N 1.888 124.718 122.820 0.017 0.000 2.024 695 A HA -0.082 4.196 4.320 -0.071 0.000 0.220 695 A C 1.720 179.356 177.584 0.086 0.000 1.164 695 A CA 1.886 53.970 52.037 0.079 0.000 0.643 695 A CB -0.516 18.520 19.000 0.060 0.000 0.806 695 A HN 1.339 nan 8.150 nan 0.000 0.451 696 I N -0.527 120.031 120.570 -0.020 0.000 2.546 696 I HA -0.206 3.921 4.170 -0.071 0.000 0.255 696 I C 1.696 177.764 176.117 -0.082 0.000 1.163 696 I CA 1.273 62.503 61.300 -0.116 0.000 1.457 696 I CB -0.135 37.686 38.000 -0.298 0.000 1.092 696 I HN 0.255 nan 8.210 nan 0.000 0.434 697 N N 0.489 119.182 118.700 -0.013 0.000 2.216 697 N HA -0.229 4.469 4.740 -0.071 0.000 0.183 697 N C 1.486 177.052 175.510 0.095 0.000 1.017 697 N CA 1.285 54.348 53.050 0.021 0.000 0.861 697 N CB -0.601 37.913 38.487 0.045 0.000 0.986 697 N HN 0.595 nan 8.380 nan 0.000 0.428 698 W N 1.451 122.721 121.300 -0.050 0.000 2.358 698 W HA -0.049 4.567 4.660 -0.073 0.000 0.303 698 W C 1.369 177.867 176.519 -0.034 0.000 1.208 698 W CA 0.846 58.175 57.345 -0.026 0.000 1.274 698 W CB -0.053 29.405 29.460 -0.003 0.000 1.138 698 W HN -0.005 nan 8.180 nan 0.000 0.515 699 I N 0.126 120.686 120.570 -0.016 0.000 2.628 699 I HA -0.155 3.972 4.170 -0.071 0.000 0.255 699 I C 2.092 178.120 176.117 -0.149 0.000 1.119 699 I CA 0.821 62.046 61.300 -0.126 0.000 1.448 699 I CB -0.295 37.693 38.000 -0.020 0.000 1.133 699 I HN -0.232 nan 8.210 nan 0.000 0.438 700 E N 0.935 121.056 120.200 -0.131 0.000 2.364 700 E HA 0.217 4.524 4.350 -0.071 0.000 0.196 700 E C 0.959 177.493 176.600 -0.110 0.000 0.990 700 E CA 0.580 56.901 56.400 -0.132 0.000 0.886 700 E CB 0.242 29.836 29.700 -0.176 0.000 0.866 700 E HN 0.378 nan 8.360 nan 0.000 0.493 701 G N 1.655 110.394 108.800 -0.101 0.000 2.733 701 G HA2 -0.228 3.689 3.960 -0.071 0.000 0.686 701 G HA3 -0.228 3.689 3.960 -0.071 0.000 0.686 701 G C -0.550 174.324 174.900 -0.044 0.000 1.373 701 G CA -0.146 44.911 45.100 -0.073 0.000 0.838 701 G HN 0.204 nan 8.290 nan 0.000 0.588 702 R N 0.580 121.069 120.500 -0.017 0.000 2.536 702 R HA 0.590 4.888 4.340 -0.071 0.000 0.269 702 R C 1.043 177.352 176.300 0.015 0.000 1.113 702 R CA 0.775 56.876 56.100 0.001 0.000 0.948 702 R CB 1.105 31.410 30.300 0.009 0.000 1.237 702 R HN 2.780 nan 8.270 nan 0.000 0.441 703 G N 3.277 112.089 108.800 0.020 0.000 2.565 703 G HA2 -0.350 3.568 3.960 -0.071 0.000 0.295 703 G HA3 -0.350 3.568 3.960 -0.071 0.000 0.295 703 G C -0.939 173.965 174.900 0.006 0.000 1.165 703 G CA 0.389 45.501 45.100 0.019 0.000 0.977 703 G HN 0.491 nan 8.290 nan 0.000 0.546 704 K N 1.104 121.508 120.400 0.006 0.000 2.240 704 K HA 0.628 4.905 4.320 -0.071 0.000 0.271 704 K C -0.271 176.323 176.600 -0.010 0.000 1.018 704 K CA 0.006 56.289 56.287 -0.006 0.000 0.874 704 K CB 1.645 34.140 32.500 -0.009 0.000 1.098 704 K HN 0.441 nan 8.250 nan 0.000 0.458 705 S N 1.780 117.464 115.700 -0.027 0.000 2.513 705 S HA 0.469 4.896 4.470 -0.071 0.000 0.276 705 S C -0.569 174.008 174.600 -0.039 0.000 1.254 705 S CA -0.817 57.356 58.200 -0.044 0.000 1.053 705 S CB 0.797 63.956 63.200 -0.069 0.000 0.958 705 S HN 0.268 nan 8.310 nan 0.000 0.491 706 V N 3.252 123.143 119.914 -0.038 0.000 2.808 706 V HA 0.582 4.659 4.120 -0.071 0.000 0.308 706 V C -0.520 175.555 176.094 -0.032 0.000 1.099 706 V CA -0.788 61.494 62.300 -0.030 0.000 0.920 706 V CB 1.965 33.774 31.823 -0.023 0.000 1.014 706 V HN 0.603 nan 8.190 nan 0.000 0.425 707 V N 3.589 123.488 119.914 -0.025 0.000 2.715 707 V HA 0.800 4.877 4.120 -0.071 0.000 0.310 707 V C -0.727 175.361 176.094 -0.010 0.000 1.054 707 V CA -0.166 62.123 62.300 -0.018 0.000 0.928 707 V CB 1.851 33.666 31.823 -0.013 0.000 1.007 707 V HN 1.147 nan 8.190 nan 0.000 0.437 708 C N 5.653 124.945 119.300 -0.014 0.000 2.898 708 C HA 0.931 5.349 4.460 -0.071 0.000 0.304 708 C C -0.799 174.169 174.990 -0.036 0.000 1.237 708 C CA -0.038 58.969 59.018 -0.017 0.000 1.529 708 C CB 1.490 29.215 27.740 -0.025 0.000 2.021 708 C HN 1.120 nan 8.230 nan 0.000 0.474 709 E N 2.586 122.766 120.200 -0.033 0.000 2.447 709 E HA 0.794 5.101 4.350 -0.071 0.000 0.279 709 E C -1.455 175.111 176.600 -0.057 0.000 1.053 709 E CA -0.763 55.585 56.400 -0.088 0.000 0.840 709 E CB 1.761 31.472 29.700 0.018 0.000 1.409 709 E HN 1.403 nan 8.360 nan 0.000 0.461 710 A N 0.504 123.261 122.820 -0.106 0.000 2.585 710 A HA 0.462 4.739 4.320 -0.071 0.000 0.299 710 A C -1.699 175.883 177.584 -0.004 0.000 1.047 710 A CA -0.635 51.389 52.037 -0.021 0.000 0.723 710 A CB 1.521 20.506 19.000 -0.026 0.000 1.275 710 A HN 0.348 nan 8.150 nan 0.000 0.408 711 V N 3.537 123.498 119.914 0.079 0.000 2.370 711 V HA 0.398 4.475 4.120 -0.071 0.000 0.279 711 V C -0.411 175.714 176.094 0.053 0.000 1.029 711 V CA -0.494 61.867 62.300 0.101 0.000 0.870 711 V CB 1.177 33.079 31.823 0.132 0.000 0.984 711 V HN 0.628 nan 8.190 nan 0.000 0.451 712 I N 7.350 127.943 120.570 0.039 0.000 2.297 712 I HA 0.384 4.512 4.170 -0.071 0.000 0.291 712 I C -2.277 173.858 176.117 0.032 0.000 1.033 712 I CA -3.104 58.212 61.300 0.027 0.000 1.253 712 I CB 1.017 39.026 38.000 0.015 0.000 1.396 712 I HN 0.347 nan 8.210 nan 0.000 0.476 713 P HA 0.043 nan 4.420 nan 0.000 0.266 713 P C 0.717 178.030 177.300 0.022 0.000 1.193 713 P CA 0.089 63.204 63.100 0.025 0.000 0.770 713 P CB 0.844 32.557 31.700 0.021 0.000 0.836 714 A N 4.068 126.900 122.820 0.021 0.000 1.940 714 A HA -0.245 4.032 4.320 -0.071 0.000 0.219 714 A C 2.077 179.670 177.584 0.016 0.000 1.176 714 A CA 1.780 53.828 52.037 0.019 0.000 0.631 714 A CB -1.065 17.946 19.000 0.018 0.000 0.814 714 A HN 0.605 nan 8.150 nan 0.000 0.446 715 K N -0.162 120.247 120.400 0.014 0.000 2.032 715 K HA -0.121 4.156 4.320 -0.071 0.000 0.209 715 K C 1.776 178.383 176.600 0.012 0.000 1.048 715 K CA 1.836 58.130 56.287 0.012 0.000 0.927 715 K CB -0.314 32.193 32.500 0.011 0.000 0.712 715 K HN 0.244 nan 8.250 nan 0.000 0.441 716 V N 1.060 120.982 119.914 0.013 0.000 2.407 716 V HA -0.205 3.872 4.120 -0.071 0.000 0.248 716 V C 2.370 178.472 176.094 0.013 0.000 1.055 716 V CA 1.428 63.736 62.300 0.013 0.000 1.049 716 V CB -0.106 31.725 31.823 0.014 0.000 0.662 716 V HN 0.174 nan 8.190 nan 0.000 0.455 717 V N -0.129 119.793 119.914 0.014 0.000 2.427 717 V HA -0.233 3.845 4.120 -0.071 0.000 0.248 717 V C 2.556 178.658 176.094 0.012 0.000 1.051 717 V CA 1.926 64.235 62.300 0.014 0.000 1.048 717 V CB -0.800 31.032 31.823 0.016 0.000 0.666 717 V HN 0.465 nan 8.190 nan 0.000 0.456 718 R N -0.160 120.347 120.500 0.012 0.000 2.066 718 R HA -0.129 4.169 4.340 -0.071 0.000 0.232 718 R C 2.373 178.678 176.300 0.009 0.000 1.131 718 R CA 1.741 57.847 56.100 0.010 0.000 0.955 718 R CB -0.211 30.095 30.300 0.010 0.000 0.851 718 R HN 0.609 nan 8.270 nan 0.000 0.432 719 E N -0.232 119.974 120.200 0.009 0.000 2.042 719 E HA -0.086 4.221 4.350 -0.071 0.000 0.189 719 E C 2.066 178.671 176.600 0.007 0.000 0.974 719 E CA 1.065 57.470 56.400 0.008 0.000 0.806 719 E CB 0.175 29.879 29.700 0.008 0.000 0.769 719 E HN 0.049 nan 8.360 nan 0.000 0.451 720 V N 1.188 121.107 119.914 0.009 0.000 2.346 720 V HA -0.147 3.930 4.120 -0.071 0.000 0.244 720 V C 2.067 178.166 176.094 0.008 0.000 1.037 720 V CA 1.306 63.611 62.300 0.008 0.000 1.029 720 V CB -0.188 31.641 31.823 0.010 0.000 0.663 720 V HN 0.225 nan 8.190 nan 0.000 0.454 721 L N -0.645 120.584 121.223 0.010 0.000 2.585 721 L HA 0.221 4.519 4.340 -0.071 0.000 0.226 721 L C 0.582 177.458 176.870 0.010 0.000 1.113 721 L CA -0.032 54.814 54.840 0.010 0.000 0.876 721 L CB 0.114 42.180 42.059 0.012 0.000 1.072 721 L HN 0.214 nan 8.230 nan 0.000 0.468 722 K N 0.649 121.055 120.400 0.009 0.000 3.125 722 K HA -0.160 4.117 4.320 -0.071 0.000 0.268 722 K C 0.022 176.629 176.600 0.011 0.000 1.078 722 K CA 0.929 57.221 56.287 0.009 0.000 0.775 722 K CB -2.371 30.134 32.500 0.008 0.000 1.253 722 K HN 0.451 nan 8.250 nan 0.000 0.486 723 T N -1.815 112.746 114.554 0.011 0.000 2.653 723 T HA 0.584 4.891 4.350 -0.071 0.000 0.306 723 T C -1.214 173.494 174.700 0.013 0.000 1.426 723 T CA 0.254 62.361 62.100 0.012 0.000 1.008 723 T CB 1.582 70.459 68.868 0.014 0.000 1.692 723 T HN 0.263 nan 8.240 nan 0.000 0.483 724 T N -0.993 113.569 114.554 0.013 0.000 2.930 724 T HA 0.506 4.813 4.350 -0.071 0.000 0.290 724 T C 1.097 175.807 174.700 0.017 0.000 1.052 724 T CA -0.257 61.852 62.100 0.014 0.000 1.017 724 T CB 1.104 69.980 68.868 0.013 0.000 1.137 724 T HN 0.468 nan 8.240 nan 0.000 0.511 725 T N 0.321 114.886 114.554 0.019 0.000 2.746 725 T HA -0.091 4.216 4.350 -0.071 0.000 0.267 725 T C 1.696 176.410 174.700 0.024 0.000 1.039 725 T CA 1.765 63.879 62.100 0.024 0.000 1.142 725 T CB -0.409 68.476 68.868 0.028 0.000 0.866 725 T HN 0.847 nan 8.240 nan 0.000 0.444 726 E N 0.707 120.919 120.200 0.020 0.000 2.118 726 E HA -0.153 4.155 4.350 -0.071 0.000 0.195 726 E C 2.272 178.883 176.600 0.018 0.000 0.992 726 E CA 1.109 57.520 56.400 0.019 0.000 0.804 726 E CB -0.174 29.535 29.700 0.015 0.000 0.741 726 E HN 0.490 nan 8.360 nan 0.000 0.458 727 A N 0.637 123.466 122.820 0.016 0.000 1.929 727 A HA -0.120 4.158 4.320 -0.071 0.000 0.216 727 A C 2.155 179.749 177.584 0.016 0.000 1.176 727 A CA 1.151 53.197 52.037 0.014 0.000 0.628 727 A CB -0.283 18.725 19.000 0.013 0.000 0.816 727 A HN 0.256 nan 8.150 nan 0.000 0.444 728 M N -0.475 119.136 119.600 0.019 0.000 2.117 728 M HA -0.065 4.372 4.480 -0.071 0.000 0.262 728 M C 2.155 178.469 176.300 0.023 0.000 1.065 728 M CA 1.354 56.666 55.300 0.020 0.000 1.114 728 M CB -1.069 31.543 32.600 0.020 0.000 1.361 728 M HN 0.415 nan 8.290 nan 0.000 0.408 729 I N 0.017 120.602 120.570 0.026 0.000 2.179 729 I HA -0.296 3.831 4.170 -0.071 0.000 0.242 729 I C 2.519 178.652 176.117 0.027 0.000 1.088 729 I CA 1.405 62.723 61.300 0.030 0.000 1.357 729 I CB -0.403 37.617 38.000 0.033 0.000 1.051 729 I HN 0.389 nan 8.210 nan 0.000 0.409 730 E N 0.779 120.992 120.200 0.022 0.000 2.150 730 E HA -0.176 4.132 4.350 -0.071 0.000 0.193 730 E C 2.191 178.802 176.600 0.019 0.000 0.985 730 E CA 1.273 57.684 56.400 0.019 0.000 0.814 730 E CB 0.196 29.905 29.700 0.015 0.000 0.752 730 E HN 0.293 nan 8.360 nan 0.000 0.466 731 V N 1.154 121.079 119.914 0.019 0.000 2.379 731 V HA -0.186 3.891 4.120 -0.071 0.000 0.245 731 V C 2.225 178.334 176.094 0.025 0.000 1.044 731 V CA 1.890 64.201 62.300 0.018 0.000 1.036 731 V CB -0.799 31.033 31.823 0.016 0.000 0.664 731 V HN 0.344 nan 8.190 nan 0.000 0.453 732 N N 0.314 119.032 118.700 0.030 0.000 2.120 732 N HA -0.125 4.572 4.740 -0.071 0.000 0.188 732 N C 1.671 177.208 175.510 0.045 0.000 1.024 732 N CA 1.514 54.587 53.050 0.039 0.000 0.852 732 N CB -0.202 38.308 38.487 0.038 0.000 1.003 732 N HN 0.448 nan 8.380 nan 0.000 0.424 733 I N 0.413 121.007 120.570 0.039 0.000 2.142 733 I HA -0.252 3.875 4.170 -0.071 0.000 0.240 733 I C 1.604 177.746 176.117 0.041 0.000 1.078 733 I CA 1.064 62.388 61.300 0.039 0.000 1.343 733 I CB -0.278 37.740 38.000 0.031 0.000 1.046 733 I HN 0.283 nan 8.210 nan 0.000 0.405 734 N N 0.192 118.911 118.700 0.031 0.000 2.463 734 N HA -0.100 4.598 4.740 -0.071 0.000 0.181 734 N C 1.635 177.160 175.510 0.025 0.000 1.078 734 N CA 0.594 53.660 53.050 0.026 0.000 0.902 734 N CB 0.298 38.795 38.487 0.017 0.000 0.970 734 N HN 0.447 nan 8.380 nan 0.000 0.451 735 K N 0.934 121.351 120.400 0.029 0.000 2.157 735 K HA 0.101 4.379 4.320 -0.071 0.000 0.207 735 K C 1.084 177.707 176.600 0.038 0.000 1.030 735 K CA 0.354 56.655 56.287 0.023 0.000 0.965 735 K CB 0.199 32.710 32.500 0.018 0.000 0.877 735 K HN -0.137 nan 8.250 nan 0.000 0.460 736 N N 0.884 119.619 118.700 0.059 0.000 2.409 736 N HA 0.002 4.699 4.740 -0.071 0.000 0.179 736 N C 1.667 177.289 175.510 0.187 0.000 1.032 736 N CA 0.715 53.821 53.050 0.094 0.000 0.898 736 N CB 0.207 38.751 38.487 0.095 0.000 0.971 736 N HN 0.231 nan 8.380 nan 0.000 0.441 737 L N -0.908 120.411 121.223 0.160 0.000 2.379 737 L HA 0.132 4.429 4.340 -0.071 0.000 0.190 737 L C 1.950 178.927 176.870 0.179 0.000 1.111 737 L CA 0.317 55.277 54.840 0.201 0.000 0.820 737 L CB -0.452 41.658 42.059 0.086 0.000 1.046 737 L HN -0.149 nan 8.230 nan 0.000 0.485 738 V N 0.393 120.364 119.914 0.096 0.000 2.379 738 V HA -0.106 3.972 4.120 -0.071 0.000 0.245 738 V C 2.563 178.687 176.094 0.051 0.000 1.044 738 V CA 1.888 64.228 62.300 0.067 0.000 1.036 738 V CB -1.264 30.583 31.823 0.040 0.000 0.664 738 V HN 0.563 nan 8.190 nan 0.000 0.453 739 G N -0.002 108.820 108.800 0.037 0.000 2.433 739 G HA2 -0.237 3.680 3.960 -0.071 0.000 0.216 739 G HA3 -0.237 3.680 3.960 -0.071 0.000 0.216 739 G C 1.832 176.719 174.900 -0.021 0.000 1.186 739 G CA 1.199 46.302 45.100 0.005 0.000 0.779 739 G HN 0.509 nan 8.290 nan 0.000 0.543 740 S N 1.196 116.874 115.700 -0.036 0.000 2.383 740 S HA -0.037 4.390 4.470 -0.071 0.000 0.229 740 S C 2.737 177.254 174.600 -0.138 0.000 1.030 740 S CA 1.232 59.332 58.200 -0.167 0.000 1.002 740 S CB -0.369 62.611 63.200 -0.368 0.000 0.829 740 S HN 0.608 nan 8.310 nan 0.000 0.467 741 A N 1.830 124.672 122.820 0.037 0.000 1.902 741 A HA -0.063 4.215 4.320 -0.071 0.000 0.217 741 A C 2.054 179.647 177.584 0.015 0.000 1.181 741 A CA 1.426 53.512 52.037 0.083 0.000 0.623 741 A CB -0.529 18.559 19.000 0.147 0.000 0.818 741 A HN 0.351 nan 8.150 nan 0.000 0.443 742 M N -0.190 119.412 119.600 0.005 0.000 2.279 742 M HA -0.040 4.398 4.480 -0.071 0.000 0.264 742 M C 2.232 178.514 176.300 -0.029 0.000 1.062 742 M CA 1.145 56.440 55.300 -0.009 0.000 1.099 742 M CB -1.537 31.058 32.600 -0.007 0.000 1.394 742 M HN 0.477 nan 8.290 nan 0.000 0.426 743 A N -0.818 121.971 122.820 -0.052 0.000 2.169 743 A HA 0.401 4.678 4.320 -0.071 0.000 0.212 743 A C 1.548 179.083 177.584 -0.083 0.000 1.153 743 A CA 0.903 52.897 52.037 -0.071 0.000 0.756 743 A CB -0.726 18.217 19.000 -0.095 0.000 0.813 743 A HN 0.638 nan 8.150 nan 0.000 0.471 744 G N -0.325 108.426 108.800 -0.082 0.000 2.291 744 G HA2 -0.149 3.769 3.960 -0.071 0.000 0.271 744 G HA3 -0.149 3.769 3.960 -0.071 0.000 0.271 744 G C 0.137 174.953 174.900 -0.140 0.000 1.099 744 G CA 0.490 45.540 45.100 -0.082 0.000 0.919 744 G HN 1.018 nan 8.290 nan 0.000 0.496 745 S N -0.345 115.218 115.700 -0.229 0.000 2.537 745 S HA 0.703 5.130 4.470 -0.071 0.000 0.275 745 S C 0.578 174.941 174.600 -0.396 0.000 1.272 745 S CA -0.800 57.176 58.200 -0.373 0.000 1.050 745 S CB 0.306 63.150 63.200 -0.593 0.000 0.961 745 S HN 0.385 nan 8.310 nan 0.000 0.496 746 I N 4.552 124.902 120.570 -0.366 0.000 2.354 746 I HA 0.370 4.497 4.170 -0.071 0.000 0.286 746 I C 1.329 177.048 176.117 -0.662 0.000 1.007 746 I CA 0.151 61.206 61.300 -0.408 0.000 1.167 746 I CB 0.160 38.014 38.000 -0.245 0.000 1.320 746 I HN 1.025 nan 8.210 nan 0.000 0.458 747 G N 4.877 113.001 108.800 -1.126 0.000 2.176 747 G HA2 -0.210 3.708 3.960 -0.071 0.000 0.253 747 G HA3 -0.210 3.708 3.960 -0.071 0.000 0.253 747 G C 0.773 175.217 174.900 -0.761 0.000 0.979 747 G CA 0.045 44.192 45.100 -1.589 0.000 0.641 747 G HN 0.926 nan 8.290 nan 0.000 0.530 748 G N -0.314 108.075 108.800 -0.684 0.000 4.291 748 G HA2 0.484 4.402 3.960 -0.071 0.000 0.304 748 G HA3 0.484 4.402 3.960 -0.071 0.000 0.304 748 G C 0.076 174.709 174.900 -0.445 0.000 1.264 748 G CA -0.480 44.353 45.100 -0.445 0.000 1.039 748 G HN 0.388 nan 8.290 nan 0.000 0.578 749 Y N 1.771 121.982 120.300 -0.148 0.000 2.903 749 Y HA 0.250 4.757 4.550 -0.072 0.000 0.387 749 Y C 0.739 176.639 175.900 0.001 0.000 1.189 749 Y CA -0.781 57.289 58.100 -0.050 0.000 1.856 749 Y CB -0.392 38.066 38.460 -0.004 0.000 1.917 749 Y HN 0.567 nan 8.280 nan 0.000 0.448 750 N N -1.855 116.880 118.700 0.057 0.000 2.934 750 N HA 0.662 5.359 4.740 -0.071 0.000 0.253 750 N C 0.050 175.582 175.510 0.038 0.000 1.466 750 N CA -0.510 52.574 53.050 0.057 0.000 0.858 750 N CB 0.727 39.240 38.487 0.044 0.000 1.459 750 N HN -0.047 nan 8.380 nan 0.000 0.532 751 A N -0.464 122.399 122.820 0.073 0.000 1.862 751 A HA 0.125 4.402 4.320 -0.071 0.000 0.211 751 A C 0.702 178.391 177.584 0.175 0.000 1.220 751 A CA 1.668 53.774 52.037 0.113 0.000 0.616 751 A CB -0.925 18.173 19.000 0.164 0.000 0.878 751 A HN 1.023 nan 8.150 nan 0.000 0.453 752 H N -4.802 114.256 119.070 -0.020 0.000 3.510 752 H HA 0.626 5.139 4.556 -0.071 0.000 0.209 752 H C 0.541 175.851 175.328 -0.031 0.000 1.326 752 H CA 0.180 56.212 56.048 -0.028 0.000 1.236 752 H CB -0.264 29.485 29.762 -0.022 0.000 2.594 752 H HN 0.229 nan 8.280 nan 0.000 0.527 753 A N 1.076 123.780 122.820 -0.195 0.000 2.019 753 A HA 0.001 4.278 4.320 -0.071 0.000 0.219 753 A C 2.528 179.999 177.584 -0.187 0.000 1.164 753 A CA 1.628 53.536 52.037 -0.214 0.000 0.644 753 A CB -0.801 18.133 19.000 -0.110 0.000 0.805 753 A HN 0.770 nan 8.150 nan 0.000 0.449 754 A N 0.357 123.098 122.820 -0.132 0.000 1.940 754 A HA -0.217 4.060 4.320 -0.071 0.000 0.219 754 A C 1.937 179.455 177.584 -0.110 0.000 1.176 754 A CA 1.819 53.784 52.037 -0.120 0.000 0.631 754 A CB -0.609 18.344 19.000 -0.079 0.000 0.814 754 A HN 0.538 nan 8.150 nan 0.000 0.446 755 N N -0.094 118.561 118.700 -0.076 0.000 2.069 755 N HA -0.139 4.558 4.740 -0.071 0.000 0.191 755 N C 1.454 176.922 175.510 -0.071 0.000 1.031 755 N CA 1.646 54.682 53.050 -0.024 0.000 0.852 755 N CB -0.420 38.150 38.487 0.138 0.000 1.018 755 N HN 0.429 nan 8.380 nan 0.000 0.423 756 I N 0.203 120.684 120.570 -0.148 0.000 2.286 756 I HA -0.126 4.001 4.170 -0.071 0.000 0.245 756 I C 2.218 178.272 176.117 -0.105 0.000 1.104 756 I CA 0.494 61.725 61.300 -0.114 0.000 1.397 756 I CB -0.576 37.334 38.000 -0.150 0.000 1.072 756 I HN -0.126 nan 8.210 nan 0.000 0.417 757 V N 0.194 120.002 119.914 -0.177 0.000 2.287 757 V HA -0.329 3.748 4.120 -0.071 0.000 0.248 757 V C 2.471 178.364 176.094 -0.335 0.000 1.053 757 V CA 2.507 64.617 62.300 -0.316 0.000 1.027 757 V CB -1.108 30.442 31.823 -0.454 0.000 0.646 757 V HN 0.451 nan 8.190 nan 0.000 0.447 758 T N 0.165 114.588 114.554 -0.219 0.000 2.746 758 T HA -0.149 4.159 4.350 -0.071 0.000 0.267 758 T C 2.003 176.707 174.700 0.007 0.000 1.039 758 T CA 1.660 63.695 62.100 -0.109 0.000 1.142 758 T CB -0.381 68.444 68.868 -0.071 0.000 0.866 758 T HN 0.578 nan 8.240 nan 0.000 0.444 759 A N 0.903 123.726 122.820 0.004 0.000 1.897 759 A HA 0.087 4.365 4.320 -0.071 0.000 0.215 759 A C 2.262 179.886 177.584 0.067 0.000 1.181 759 A CA 0.917 52.975 52.037 0.035 0.000 0.620 759 A CB -0.649 18.364 19.000 0.021 0.000 0.821 759 A HN 0.509 nan 8.150 nan 0.000 0.443 760 I N -1.742 118.879 120.570 0.085 0.000 2.286 760 I HA -0.245 3.882 4.170 -0.071 0.000 0.248 760 I C 2.305 178.543 176.117 0.201 0.000 1.115 760 I CA 1.151 62.525 61.300 0.124 0.000 1.392 760 I CB -0.347 37.729 38.000 0.128 0.000 1.065 760 I HN 0.327 nan 8.210 nan 0.000 0.418 761 Y N 0.706 120.998 120.300 -0.014 0.000 2.200 761 Y HA -0.155 4.352 4.550 -0.072 0.000 0.290 761 Y C 2.408 178.307 175.900 -0.003 0.000 1.137 761 Y CA 1.095 59.189 58.100 -0.010 0.000 1.163 761 Y CB -0.554 37.901 38.460 -0.008 0.000 0.988 761 Y HN 0.070 nan 8.280 nan 0.000 0.518 762 I N -0.825 119.840 120.570 0.158 0.000 2.252 762 I HA -0.282 3.846 4.170 -0.071 0.000 0.245 762 I C 2.501 178.651 176.117 0.056 0.000 1.102 762 I CA 1.146 62.499 61.300 0.088 0.000 1.385 762 I CB -0.534 37.508 38.000 0.069 0.000 1.064 762 I HN 0.120 nan 8.210 nan 0.000 0.414 763 A N -0.566 122.287 122.820 0.055 0.000 1.930 763 A HA -0.196 4.081 4.320 -0.071 0.000 0.217 763 A C 2.049 179.644 177.584 0.019 0.000 1.175 763 A CA 1.485 53.543 52.037 0.036 0.000 0.627 763 A CB -0.832 18.190 19.000 0.037 0.000 0.815 763 A HN 0.569 nan 8.150 nan 0.000 0.443 764 C N -1.005 118.300 119.300 0.009 0.000 2.780 764 C HA 0.513 4.931 4.460 -0.071 0.000 0.287 764 C C 1.708 176.668 174.990 -0.051 0.000 1.288 764 C CA -0.153 58.849 59.018 -0.025 0.000 1.713 764 C CB -1.044 26.669 27.740 -0.045 0.000 1.955 764 C HN 1.056 nan 8.230 nan 0.000 0.613 765 G N 1.452 110.233 108.800 -0.030 0.000 2.176 765 G HA2 -0.186 3.731 3.960 -0.071 0.000 0.252 765 G HA3 -0.186 3.731 3.960 -0.071 0.000 0.252 765 G C -0.021 174.837 174.900 -0.071 0.000 1.024 765 G CA 0.034 45.114 45.100 -0.033 0.000 0.755 765 G HN 0.526 nan 8.290 nan 0.000 0.507 766 Q N 0.049 119.775 119.800 -0.124 0.000 2.318 766 Q HA 0.326 4.624 4.340 -0.071 0.000 0.222 766 Q C 0.001 175.966 176.000 -0.058 0.000 1.003 766 Q CA -0.561 55.112 55.803 -0.217 0.000 0.936 766 Q CB 0.638 28.980 28.738 -0.660 0.000 1.204 766 Q HN 0.333 nan 8.270 nan 0.000 0.524 767 D N 0.236 120.619 120.400 -0.029 0.000 2.359 767 D HA 0.186 4.783 4.640 -0.071 0.000 0.250 767 D C 0.391 176.795 176.300 0.174 0.000 1.264 767 D CA -0.018 54.018 54.000 0.061 0.000 0.911 767 D CB 0.832 41.661 40.800 0.048 0.000 1.056 767 D HN 0.532 nan 8.370 nan 0.000 0.499 768 A N 3.925 126.840 122.820 0.158 0.000 2.019 768 A HA -0.053 4.224 4.320 -0.071 0.000 0.219 768 A C 2.072 179.720 177.584 0.107 0.000 1.164 768 A CA 1.486 53.627 52.037 0.173 0.000 0.644 768 A CB -0.234 18.830 19.000 0.107 0.000 0.805 768 A HN 0.621 nan 8.150 nan 0.000 0.449 769 A N -0.730 122.141 122.820 0.085 0.000 2.070 769 A HA -0.162 4.115 4.320 -0.071 0.000 0.220 769 A C 1.923 179.543 177.584 0.060 0.000 1.159 769 A CA 1.371 53.442 52.037 0.056 0.000 0.656 769 A CB -0.417 18.611 19.000 0.047 0.000 0.800 769 A HN 0.651 nan 8.150 nan 0.000 0.453 770 Q N -0.680 119.184 119.800 0.106 0.000 2.482 770 Q HA -0.091 4.206 4.340 -0.071 0.000 0.209 770 Q C 1.542 177.578 176.000 0.061 0.000 0.961 770 Q CA 0.449 56.320 55.803 0.115 0.000 0.945 770 Q CB -0.197 28.647 28.738 0.177 0.000 1.012 770 Q HN 0.744 nan 8.270 nan 0.000 0.515 771 N N 0.299 118.988 118.700 -0.019 0.000 2.137 771 N HA -0.181 4.517 4.740 -0.071 0.000 0.190 771 N C 1.411 176.869 175.510 -0.087 0.000 1.017 771 N CA 1.173 54.134 53.050 -0.148 0.000 0.859 771 N CB -0.091 38.313 38.487 -0.137 0.000 1.002 771 N HN 0.023 nan 8.380 nan 0.000 0.428 772 V N -0.287 119.605 119.914 -0.037 0.000 2.231 772 V HA -0.240 3.837 4.120 -0.071 0.000 0.250 772 V C 2.260 178.339 176.094 -0.025 0.000 1.058 772 V CA 2.270 64.552 62.300 -0.030 0.000 1.022 772 V CB -1.238 30.578 31.823 -0.012 0.000 0.640 772 V HN 0.594 nan 8.190 nan 0.000 0.445 773 G N -1.907 106.892 108.800 -0.001 0.000 2.492 773 G HA2 -0.105 3.813 3.960 -0.071 0.000 0.214 773 G HA3 -0.105 3.813 3.960 -0.071 0.000 0.214 773 G C 1.720 176.637 174.900 0.028 0.000 1.147 773 G CA 0.761 45.873 45.100 0.021 0.000 0.809 773 G HN 0.494 nan 8.290 nan 0.000 0.533 774 S N 1.058 116.760 115.700 0.003 0.000 2.447 774 S HA -0.039 4.389 4.470 -0.071 0.000 0.233 774 S C 2.403 176.968 174.600 -0.058 0.000 1.006 774 S CA 0.985 59.178 58.200 -0.010 0.000 0.957 774 S CB -0.018 63.162 63.200 -0.035 0.000 0.773 774 S HN 0.300 nan 8.310 nan 0.000 0.507 775 S N 1.843 117.495 115.700 -0.081 0.000 2.562 775 S HA 0.123 4.550 4.470 -0.071 0.000 0.221 775 S C 0.419 175.013 174.600 -0.010 0.000 0.975 775 S CA -0.167 57.985 58.200 -0.080 0.000 0.918 775 S CB -0.204 62.934 63.200 -0.103 0.000 0.772 775 S HN 0.436 nan 8.310 nan 0.000 0.531 776 N N 1.875 120.605 118.700 0.050 0.000 2.359 776 N HA 0.070 4.767 4.740 -0.071 0.000 0.261 776 N C -0.568 175.099 175.510 0.263 0.000 1.267 776 N CA 0.418 53.567 53.050 0.165 0.000 0.864 776 N CB 0.359 39.042 38.487 0.327 0.000 1.063 776 N HN 0.267 nan 8.380 nan 0.000 0.474 777 C N 3.971 123.451 119.300 0.299 0.000 3.046 777 C HA 0.531 4.948 4.460 -0.071 0.000 0.388 777 C C -0.752 174.448 174.990 0.351 0.000 1.041 777 C CA -1.020 58.166 59.018 0.280 0.000 1.241 777 C CB 0.297 28.102 27.740 0.107 0.000 1.638 777 C HN 0.758 nan 8.230 nan 0.000 0.539 778 I N 5.207 126.012 120.570 0.391 0.000 2.362 778 I HA 0.563 4.691 4.170 -0.071 0.000 0.289 778 I C -0.066 176.146 176.117 0.159 0.000 0.994 778 I CA 0.453 61.947 61.300 0.324 0.000 1.158 778 I CB 1.678 39.893 38.000 0.358 0.000 1.315 778 I HN 0.759 nan 8.210 nan 0.000 0.451 779 T N 8.286 122.916 114.554 0.127 0.000 2.771 779 T HA 0.581 4.889 4.350 -0.071 0.000 0.281 779 T C -0.418 174.315 174.700 0.054 0.000 0.982 779 T CA -0.354 61.784 62.100 0.064 0.000 0.978 779 T CB 0.805 69.705 68.868 0.054 0.000 0.930 779 T HN 0.366 nan 8.240 nan 0.000 0.447 780 L N 3.550 124.787 121.223 0.022 0.000 2.381 780 L HA 0.717 5.014 4.340 -0.071 0.000 0.268 780 L C -0.501 176.374 176.870 0.007 0.000 0.997 780 L CA -0.835 54.025 54.840 0.033 0.000 0.818 780 L CB 2.144 44.240 42.059 0.061 0.000 1.310 780 L HN 0.440 nan 8.230 nan 0.000 0.416 781 M N 2.861 122.488 119.600 0.044 0.000 2.378 781 M HA 0.451 4.888 4.480 -0.071 0.000 0.289 781 M C -1.381 174.978 176.300 0.098 0.000 1.136 781 M CA -0.397 54.931 55.300 0.047 0.000 0.917 781 M CB 2.967 35.582 32.600 0.024 0.000 1.669 781 M HN 0.675 nan 8.290 nan 0.000 0.461 782 E N 1.675 121.965 120.200 0.150 0.000 2.423 782 E HA 0.779 5.087 4.350 -0.071 0.000 0.280 782 E C -1.369 175.305 176.600 0.123 0.000 1.030 782 E CA -1.266 55.212 56.400 0.130 0.000 0.812 782 E CB 1.500 31.280 29.700 0.132 0.000 1.313 782 E HN 0.668 nan 8.360 nan 0.000 0.456 783 A N 1.045 123.909 122.820 0.073 0.000 2.483 783 A HA 0.473 4.751 4.320 -0.071 0.000 0.238 783 A C -0.028 177.588 177.584 0.053 0.000 1.070 783 A CA 0.376 52.447 52.037 0.056 0.000 0.770 783 A CB 0.631 19.650 19.000 0.032 0.000 1.008 783 A HN 0.454 nan 8.150 nan 0.000 0.497 784 S N -0.570 115.159 115.700 0.050 0.000 2.570 784 S HA 0.736 5.163 4.470 -0.071 0.000 0.270 784 S C -0.172 174.443 174.600 0.025 0.000 1.149 784 S CA 0.766 58.987 58.200 0.034 0.000 0.837 784 S CB 1.188 64.435 63.200 0.079 0.000 1.124 784 S HN 2.799 nan 8.310 nan 0.000 0.465 785 G N 3.265 112.071 108.800 0.009 0.000 2.710 785 G HA2 -0.099 3.819 3.960 -0.071 0.000 0.668 785 G HA3 -0.099 3.819 3.960 -0.071 0.000 0.668 785 G C -2.447 172.455 174.900 0.004 0.000 1.320 785 G CA -0.175 44.930 45.100 0.009 0.000 0.860 785 G HN 0.595 nan 8.290 nan 0.000 0.538 786 P HA 0.031 nan 4.420 nan 0.000 0.216 786 P C 2.020 179.322 177.300 0.003 0.000 1.153 786 P CA 2.377 65.478 63.100 0.002 0.000 0.848 786 P CB -0.108 31.593 31.700 0.002 0.000 0.787 787 T N -1.433 113.124 114.554 0.006 0.000 2.915 787 T HA -0.117 4.191 4.350 -0.071 0.000 0.269 787 T C 0.969 175.674 174.700 0.008 0.000 1.071 787 T CA 0.893 62.998 62.100 0.007 0.000 1.132 787 T CB -0.899 67.974 68.868 0.010 0.000 0.878 787 T HN 0.302 nan 8.240 nan 0.000 0.479 788 N N 0.351 119.057 118.700 0.010 0.000 2.815 788 N HA -0.190 4.508 4.740 -0.071 0.000 0.249 788 N C 0.156 175.677 175.510 0.018 0.000 1.114 788 N CA 0.687 53.745 53.050 0.013 0.000 0.717 788 N CB -0.693 37.799 38.487 0.008 0.000 1.074 788 N HN 0.566 nan 8.380 nan 0.000 0.555 789 E N -0.427 119.786 120.200 0.020 0.000 2.601 789 E HA 0.078 4.385 4.350 -0.071 0.000 0.219 789 E C -0.876 175.741 176.600 0.028 0.000 0.964 789 E CA -0.296 56.117 56.400 0.022 0.000 1.050 789 E CB 0.411 30.121 29.700 0.017 0.000 1.068 789 E HN 0.294 nan 8.360 nan 0.000 0.496 790 D N 1.050 121.470 120.400 0.034 0.000 2.210 790 D HA 0.118 4.715 4.640 -0.071 0.000 0.249 790 D C -0.379 175.958 176.300 0.062 0.000 1.062 790 D CA -0.424 53.602 54.000 0.044 0.000 0.891 790 D CB 1.865 42.693 40.800 0.045 0.000 1.186 790 D HN 0.017 nan 8.370 nan 0.000 0.432 791 L N 3.477 124.736 121.223 0.060 0.000 2.283 791 L HA 0.158 4.455 4.340 -0.071 0.000 0.287 791 L C -0.962 175.967 176.870 0.099 0.000 1.073 791 L CA -0.474 54.407 54.840 0.067 0.000 0.822 791 L CB -0.043 42.037 42.059 0.034 0.000 1.186 791 L HN 0.235 nan 8.230 nan 0.000 0.436 792 Y N 6.186 126.493 120.300 0.012 0.000 2.319 792 Y HA 0.527 5.034 4.550 -0.071 0.000 0.328 792 Y C -0.526 175.383 175.900 0.014 0.000 1.133 792 Y CA -0.417 57.690 58.100 0.011 0.000 1.265 792 Y CB 0.812 39.276 38.460 0.008 0.000 1.218 792 Y HN 0.637 nan 8.280 nan 0.000 0.508 793 I N 5.651 125.765 120.570 -0.759 0.000 2.619 793 I HA 0.520 4.648 4.170 -0.071 0.000 0.292 793 I C -1.518 174.174 176.117 -0.709 0.000 1.100 793 I CA -0.358 60.610 61.300 -0.553 0.000 1.043 793 I CB 1.658 39.520 38.000 -0.231 0.000 1.239 793 I HN 0.761 nan 8.210 nan 0.000 0.420 794 S N 5.679 121.125 115.700 -0.423 0.000 2.547 794 S HA 0.640 5.068 4.470 -0.071 0.000 0.281 794 S C -1.192 173.353 174.600 -0.092 0.000 1.118 794 S CA -0.680 57.379 58.200 -0.235 0.000 0.947 794 S CB 1.375 64.498 63.200 -0.129 0.000 1.053 794 S HN 0.649 nan 8.310 nan 0.000 0.482 795 C N 2.625 121.890 119.300 -0.058 0.000 2.322 795 C HA 0.820 5.238 4.460 -0.071 0.000 0.324 795 C C 0.207 175.195 174.990 -0.004 0.000 1.284 795 C CA -0.353 58.657 59.018 -0.014 0.000 1.606 795 C CB 0.848 28.578 27.740 -0.018 0.000 2.251 795 C HN 0.956 nan 8.230 nan 0.000 0.502 796 T N 4.802 119.367 114.554 0.018 0.000 2.792 796 T HA 0.550 4.857 4.350 -0.071 0.000 0.280 796 T C -0.373 174.334 174.700 0.012 0.000 0.990 796 T CA -0.238 61.857 62.100 -0.009 0.000 0.960 796 T CB 0.824 69.666 68.868 -0.043 0.000 0.939 796 T HN 0.572 nan 8.240 nan 0.000 0.439 797 M N 4.483 124.077 119.600 -0.010 0.000 1.980 797 M HA 0.269 4.706 4.480 -0.071 0.000 0.282 797 M C -2.155 174.136 176.300 -0.016 0.000 0.878 797 M CA -2.026 53.289 55.300 0.026 0.000 0.900 797 M CB 2.406 35.022 32.600 0.027 0.000 1.577 797 M HN 0.246 nan 8.290 nan 0.000 0.396 798 P HA -0.049 nan 4.420 nan 0.000 0.223 798 P C 0.283 177.564 177.300 -0.031 0.000 1.151 798 P CA 0.920 63.955 63.100 -0.108 0.000 0.787 798 P CB 0.265 31.815 31.700 -0.249 0.000 0.788 799 S N -1.489 114.228 115.700 0.028 0.000 2.399 799 S HA 0.333 4.760 4.470 -0.071 0.000 0.198 799 S C -0.111 174.524 174.600 0.058 0.000 1.294 799 S CA -0.660 57.566 58.200 0.042 0.000 1.237 799 S CB -1.113 62.126 63.200 0.065 0.000 1.286 799 S HN -0.084 nan 8.310 nan 0.000 0.404 800 I N 2.233 122.835 120.570 0.054 0.000 2.421 800 I HA 0.177 4.305 4.170 -0.071 0.000 0.291 800 I C 0.109 176.287 176.117 0.101 0.000 1.089 800 I CA 0.109 61.465 61.300 0.093 0.000 1.354 800 I CB 0.386 38.433 38.000 0.078 0.000 1.413 800 I HN 0.423 nan 8.210 nan 0.000 0.513 801 E N 7.502 127.795 120.200 0.155 0.000 2.055 801 E HA 0.617 4.925 4.350 -0.071 0.000 0.274 801 E C -0.688 175.952 176.600 0.067 0.000 0.949 801 E CA -0.193 56.271 56.400 0.107 0.000 0.775 801 E CB 1.835 31.602 29.700 0.113 0.000 1.097 801 E HN 0.486 nan 8.360 nan 0.000 0.404 802 I N 1.466 122.022 120.570 -0.023 0.000 3.004 802 I HA 0.713 4.841 4.170 -0.071 0.000 0.305 802 I C -1.037 175.009 176.117 -0.117 0.000 1.312 802 I CA -0.550 60.668 61.300 -0.136 0.000 0.992 802 I CB 2.250 40.185 38.000 -0.108 0.000 1.282 802 I HN 0.579 nan 8.210 nan 0.000 0.449 803 G N 0.775 109.483 108.800 -0.153 0.000 2.702 803 G HA2 0.410 4.327 3.960 -0.071 0.000 0.296 803 G HA3 0.410 4.327 3.960 -0.071 0.000 0.296 803 G C -0.419 174.412 174.900 -0.115 0.000 1.463 803 G CA 0.240 45.272 45.100 -0.115 0.000 0.890 803 G HN 0.630 nan 8.290 nan 0.000 0.534 804 T N -2.217 112.283 114.554 -0.091 0.000 3.085 804 T HA 0.472 4.780 4.350 -0.071 0.000 0.264 804 T C 0.195 174.862 174.700 -0.056 0.000 1.019 804 T CA 0.030 62.086 62.100 -0.074 0.000 0.910 804 T CB 0.322 69.152 68.868 -0.063 0.000 1.059 804 T HN 0.606 nan 8.240 nan 0.000 0.542 805 V N 0.701 120.582 119.914 -0.056 0.000 2.789 805 V HA 0.849 4.926 4.120 -0.071 0.000 0.311 805 V C 0.640 176.715 176.094 -0.031 0.000 1.073 805 V CA -0.013 62.266 62.300 -0.035 0.000 0.921 805 V CB 0.959 32.767 31.823 -0.026 0.000 1.009 805 V HN 0.861 nan 8.190 nan 0.000 0.426 806 G N 2.154 110.944 108.800 -0.018 0.000 2.663 806 G HA2 0.444 4.361 3.960 -0.071 0.000 0.686 806 G HA3 0.444 4.361 3.960 -0.071 0.000 0.686 806 G C 0.478 175.368 174.900 -0.016 0.000 1.288 806 G CA -0.214 44.879 45.100 -0.011 0.000 0.836 806 G HN 2.262 nan 8.290 nan 0.000 0.584 807 G N -0.144 108.653 108.800 -0.006 0.000 2.672 807 G HA2 0.091 4.008 3.960 -0.071 0.000 0.324 807 G HA3 0.091 4.008 3.960 -0.071 0.000 0.324 807 G C 2.029 176.927 174.900 -0.003 0.000 1.286 807 G CA 2.333 47.431 45.100 -0.003 0.000 1.004 807 G HN 2.521 nan 8.290 nan 0.000 0.548 808 G N -0.644 108.152 108.800 -0.007 0.000 2.471 808 G HA2 0.133 4.051 3.960 -0.071 0.000 0.219 808 G HA3 0.133 4.051 3.960 -0.071 0.000 0.219 808 G C 1.880 176.773 174.900 -0.012 0.000 1.125 808 G CA 2.300 47.399 45.100 -0.002 0.000 0.775 808 G HN 1.867 nan 8.290 nan 0.000 0.548 809 T N -1.570 112.968 114.554 -0.027 0.000 3.113 809 T HA -0.012 4.296 4.350 -0.071 0.000 0.263 809 T C 1.881 176.567 174.700 -0.022 0.000 1.143 809 T CA 0.806 62.888 62.100 -0.031 0.000 1.090 809 T CB -0.204 68.637 68.868 -0.045 0.000 0.922 809 T HN 0.110 nan 8.240 nan 0.000 0.521 810 N N 0.963 119.653 118.700 -0.016 0.000 2.494 810 N HA 0.166 4.864 4.740 -0.071 0.000 0.182 810 N C 0.359 175.855 175.510 -0.024 0.000 1.076 810 N CA 0.286 53.326 53.050 -0.016 0.000 0.908 810 N CB -0.191 38.290 38.487 -0.010 0.000 0.967 810 N HN 0.521 nan 8.380 nan 0.000 0.449 811 L N 0.767 121.978 121.223 -0.020 0.000 2.375 811 L HA 0.231 4.529 4.340 -0.071 0.000 0.271 811 L C 1.674 178.522 176.870 -0.038 0.000 1.107 811 L CA -0.441 54.380 54.840 -0.031 0.000 0.806 811 L CB 1.285 43.346 42.059 0.004 0.000 1.146 811 L HN -0.098 nan 8.230 nan 0.000 0.447 812 L N 2.290 123.474 121.223 -0.065 0.000 2.072 812 L HA -0.069 4.229 4.340 -0.071 0.000 0.205 812 L C -0.473 176.373 176.870 -0.040 0.000 1.079 812 L CA 1.142 55.947 54.840 -0.058 0.000 0.752 812 L CB -1.333 40.677 42.059 -0.082 0.000 0.906 812 L HN 0.566 nan 8.230 nan 0.000 0.436 813 P HA -0.206 nan 4.420 nan 0.000 0.215 813 P C 1.326 178.622 177.300 -0.006 0.000 1.157 813 P CA 1.250 64.342 63.100 -0.014 0.000 0.874 813 P CB -0.121 31.582 31.700 0.005 0.000 0.790 814 Q N -0.376 119.423 119.800 -0.002 0.000 2.297 814 Q HA -0.130 4.167 4.340 -0.071 0.000 0.204 814 Q C 1.975 177.968 176.000 -0.011 0.000 0.962 814 Q CA 1.198 56.999 55.803 -0.003 0.000 0.879 814 Q CB -1.001 27.736 28.738 -0.002 0.000 0.947 814 Q HN 0.453 nan 8.270 nan 0.000 0.462 815 Q N 0.649 120.440 119.800 -0.015 0.000 2.167 815 Q HA -0.020 4.277 4.340 -0.071 0.000 0.202 815 Q C 2.117 178.111 176.000 -0.010 0.000 0.970 815 Q CA 1.306 57.100 55.803 -0.016 0.000 0.855 815 Q CB -0.124 28.602 28.738 -0.020 0.000 0.911 815 Q HN 0.523 nan 8.270 nan 0.000 0.438 816 A N 0.125 122.940 122.820 -0.009 0.000 1.902 816 A HA -0.201 4.076 4.320 -0.071 0.000 0.217 816 A C 2.273 179.860 177.584 0.004 0.000 1.181 816 A CA 1.325 53.360 52.037 -0.004 0.000 0.623 816 A CB -0.857 18.139 19.000 -0.006 0.000 0.818 816 A HN 0.488 nan 8.150 nan 0.000 0.443 817 C N -0.892 118.411 119.300 0.004 0.000 2.440 817 C HA 0.016 4.433 4.460 -0.071 0.000 0.278 817 C C 2.603 177.599 174.990 0.010 0.000 1.295 817 C CA 0.831 59.856 59.018 0.011 0.000 1.738 817 C CB -1.479 26.268 27.740 0.010 0.000 1.987 817 C HN 0.624 nan 8.230 nan 0.000 0.492 818 L N 0.233 121.456 121.223 -0.000 0.000 2.083 818 L HA -0.220 4.078 4.340 -0.071 0.000 0.209 818 L C 2.760 179.637 176.870 0.013 0.000 1.083 818 L CA 1.486 56.324 54.840 -0.003 0.000 0.752 818 L CB -0.652 41.397 42.059 -0.017 0.000 0.899 818 L HN 0.461 nan 8.230 nan 0.000 0.433 819 Q N -0.759 119.049 119.800 0.013 0.000 2.172 819 Q HA -0.146 4.152 4.340 -0.071 0.000 0.200 819 Q C 2.352 178.373 176.000 0.034 0.000 0.964 819 Q CA 1.112 56.926 55.803 0.020 0.000 0.855 819 Q CB -0.020 28.724 28.738 0.010 0.000 0.918 819 Q HN 0.547 nan 8.270 nan 0.000 0.444 820 M N 0.170 119.792 119.600 0.037 0.000 2.082 820 M HA -0.216 4.221 4.480 -0.071 0.000 0.258 820 M C 1.829 178.185 176.300 0.094 0.000 1.069 820 M CA 1.527 56.858 55.300 0.052 0.000 1.102 820 M CB -0.297 32.333 32.600 0.050 0.000 1.336 820 M HN 0.224 nan 8.290 nan 0.000 0.404 821 L N -0.757 120.531 121.223 0.108 0.000 2.554 821 L HA 0.118 4.415 4.340 -0.071 0.000 0.226 821 L C 1.374 178.366 176.870 0.204 0.000 1.137 821 L CA 0.312 55.267 54.840 0.193 0.000 0.863 821 L CB -0.538 41.572 42.059 0.085 0.000 0.985 821 L HN 0.654 nan 8.230 nan 0.000 0.451 822 G N 0.557 109.425 108.800 0.113 0.000 2.143 822 G HA2 -0.275 3.643 3.960 -0.071 0.000 0.248 822 G HA3 -0.275 3.643 3.960 -0.071 0.000 0.248 822 G C 0.656 175.596 174.900 0.067 0.000 0.991 822 G CA 0.430 45.583 45.100 0.089 0.000 0.689 822 G HN 0.363 nan 8.290 nan 0.000 0.522 823 V N -2.747 117.194 119.914 0.044 0.000 3.176 823 V HA 0.497 4.574 4.120 -0.071 0.000 0.332 823 V C 0.743 176.834 176.094 -0.006 0.000 1.414 823 V CA 0.381 62.689 62.300 0.013 0.000 1.133 823 V CB 0.844 32.660 31.823 -0.012 0.000 1.088 823 V HN 0.395 nan 8.190 nan 0.000 0.473 824 Q N 2.013 121.813 119.800 0.001 0.000 2.311 824 Q HA 0.440 4.737 4.340 -0.071 0.000 0.272 824 Q C 0.822 176.817 176.000 -0.010 0.000 1.012 824 Q CA 1.766 57.564 55.803 -0.008 0.000 0.891 824 Q CB 0.892 29.628 28.738 -0.003 0.000 1.201 824 Q HN 1.098 nan 8.270 nan 0.000 0.391 825 G N 2.713 111.503 108.800 -0.018 0.000 2.697 825 G HA2 -0.204 3.713 3.960 -0.071 0.000 0.240 825 G HA3 -0.204 3.713 3.960 -0.071 0.000 0.240 825 G C -0.555 174.334 174.900 -0.017 0.000 1.346 825 G CA -0.241 44.850 45.100 -0.014 0.000 0.887 825 G HN 1.026 nan 8.290 nan 0.000 0.569 826 A N -1.296 121.520 122.820 -0.006 0.000 2.371 826 A HA 0.543 4.820 4.320 -0.071 0.000 0.257 826 A C 0.733 178.319 177.584 0.004 0.000 1.089 826 A CA 0.739 52.772 52.037 -0.007 0.000 0.794 826 A CB 0.878 19.893 19.000 0.025 0.000 1.029 826 A HN 2.295 nan 8.150 nan 0.000 0.488 827 C N 3.742 123.041 119.300 -0.002 0.000 2.223 827 C HA 0.428 4.845 4.460 -0.071 0.000 0.324 827 C C 1.347 176.356 174.990 0.032 0.000 1.196 827 C CA -0.842 58.182 59.018 0.011 0.000 1.628 827 C CB -0.753 26.988 27.740 0.001 0.000 2.229 827 C HN 0.902 nan 8.230 nan 0.000 0.486 828 K N 2.410 122.835 120.400 0.040 0.000 2.057 828 K HA -0.067 4.210 4.320 -0.071 0.000 0.206 828 K C 1.236 177.868 176.600 0.052 0.000 1.050 828 K CA 1.494 57.815 56.287 0.056 0.000 0.935 828 K CB 0.022 32.549 32.500 0.045 0.000 0.715 828 K HN 0.734 nan 8.250 nan 0.000 0.439 829 D N 0.720 121.143 120.400 0.038 0.000 2.178 829 D HA -0.115 4.482 4.640 -0.071 0.000 0.201 829 D C 0.549 176.872 176.300 0.038 0.000 0.980 829 D CA 1.092 55.113 54.000 0.034 0.000 0.842 829 D CB -0.029 40.786 40.800 0.026 0.000 0.948 829 D HN 0.078 nan 8.370 nan 0.000 0.472 830 N N -0.301 118.420 118.700 0.036 0.000 2.700 830 N HA 0.155 4.852 4.740 -0.071 0.000 0.242 830 N C -2.926 172.597 175.510 0.021 0.000 1.541 830 N CA -1.461 51.608 53.050 0.031 0.000 0.764 830 N CB 0.850 39.350 38.487 0.022 0.000 1.319 830 N HN -0.269 nan 8.380 nan 0.000 0.518 831 P HA 0.132 nan 4.420 nan 0.000 0.261 831 P C 0.918 178.171 177.300 -0.078 0.000 1.165 831 P CA 1.307 64.400 63.100 -0.012 0.000 0.759 831 P CB 0.444 32.205 31.700 0.102 0.000 0.772 832 G N 2.834 111.551 108.800 -0.138 0.000 2.234 832 G HA2 -0.281 3.636 3.960 -0.071 0.000 0.235 832 G HA3 -0.281 3.636 3.960 -0.071 0.000 0.235 832 G C 1.162 176.020 174.900 -0.070 0.000 0.997 832 G CA 0.449 45.477 45.100 -0.121 0.000 0.623 832 G HN 0.524 nan 8.290 nan 0.000 0.514 833 E N 1.334 121.508 120.200 -0.044 0.000 2.106 833 E HA -0.012 4.296 4.350 -0.071 0.000 0.192 833 E C 2.242 178.828 176.600 -0.024 0.000 0.984 833 E CA 1.815 58.202 56.400 -0.022 0.000 0.806 833 E CB -0.316 29.382 29.700 -0.003 0.000 0.750 833 E HN 0.494 nan 8.360 nan 0.000 0.458 834 N N 0.277 118.957 118.700 -0.032 0.000 2.142 834 N HA -0.091 4.606 4.740 -0.071 0.000 0.186 834 N C 1.563 177.042 175.510 -0.051 0.000 1.023 834 N CA 1.567 54.598 53.050 -0.032 0.000 0.852 834 N CB -0.614 37.855 38.487 -0.029 0.000 0.998 834 N HN 0.285 nan 8.380 nan 0.000 0.424 835 A N 1.226 124.006 122.820 -0.066 0.000 1.969 835 A HA -0.078 4.199 4.320 -0.071 0.000 0.218 835 A C 2.260 179.806 177.584 -0.064 0.000 1.169 835 A CA 1.061 53.053 52.037 -0.074 0.000 0.635 835 A CB -0.316 18.633 19.000 -0.086 0.000 0.810 835 A HN 0.212 nan 8.150 nan 0.000 0.445 836 R N -1.264 119.204 120.500 -0.053 0.000 2.066 836 R HA -0.139 4.158 4.340 -0.071 0.000 0.232 836 R C 2.505 178.773 176.300 -0.053 0.000 1.131 836 R CA 1.531 57.605 56.100 -0.044 0.000 0.955 836 R CB -0.293 29.989 30.300 -0.031 0.000 0.851 836 R HN 0.556 nan 8.270 nan 0.000 0.432 837 Q N 1.052 120.820 119.800 -0.053 0.000 2.061 837 Q HA -0.166 4.132 4.340 -0.071 0.000 0.204 837 Q C 1.882 177.792 176.000 -0.150 0.000 0.984 837 Q CA 1.500 57.255 55.803 -0.080 0.000 0.846 837 Q CB -0.361 28.357 28.738 -0.034 0.000 0.902 837 Q HN 0.226 nan 8.270 nan 0.000 0.421 838 L N -0.041 121.111 121.223 -0.118 0.000 2.083 838 L HA 0.007 4.305 4.340 -0.071 0.000 0.209 838 L C 1.999 178.809 176.870 -0.100 0.000 1.083 838 L CA 2.116 56.880 54.840 -0.127 0.000 0.752 838 L CB -0.989 41.011 42.059 -0.099 0.000 0.899 838 L HN 0.248 nan 8.230 nan 0.000 0.433 839 A N -0.723 122.054 122.820 -0.071 0.000 1.968 839 A HA -0.140 4.137 4.320 -0.071 0.000 0.217 839 A C 2.386 179.936 177.584 -0.056 0.000 1.169 839 A CA 1.218 53.233 52.037 -0.037 0.000 0.638 839 A CB -0.438 18.549 19.000 -0.023 0.000 0.812 839 A HN 0.457 nan 8.150 nan 0.000 0.446 840 R N -0.580 119.867 120.500 -0.087 0.000 2.075 840 R HA -0.030 4.268 4.340 -0.071 0.000 0.232 840 R C 1.935 178.152 176.300 -0.139 0.000 1.126 840 R CA 1.544 57.587 56.100 -0.095 0.000 0.963 840 R CB -0.507 29.737 30.300 -0.093 0.000 0.858 840 R HN 0.559 nan 8.270 nan 0.000 0.435 841 I N 0.361 120.791 120.570 -0.233 0.000 2.286 841 I HA -0.237 3.890 4.170 -0.071 0.000 0.248 841 I C 2.319 178.352 176.117 -0.139 0.000 1.115 841 I CA 0.957 62.084 61.300 -0.289 0.000 1.392 841 I CB -0.163 37.565 38.000 -0.452 0.000 1.065 841 I HN -0.060 nan 8.210 nan 0.000 0.418 842 V N -0.158 119.706 119.914 -0.083 0.000 2.295 842 V HA -0.345 3.733 4.120 -0.071 0.000 0.246 842 V C 2.525 178.596 176.094 -0.038 0.000 1.049 842 V CA 1.990 64.276 62.300 -0.025 0.000 1.024 842 V CB -0.439 31.416 31.823 0.052 0.000 0.648 842 V HN 0.644 nan 8.190 nan 0.000 0.447 843 C N 0.702 119.978 119.300 -0.040 0.000 2.435 843 C HA -0.004 4.413 4.460 -0.071 0.000 0.279 843 C C 2.882 177.847 174.990 -0.042 0.000 1.321 843 C CA 0.772 59.768 59.018 -0.036 0.000 1.752 843 C CB -1.516 26.206 27.740 -0.029 0.000 1.959 843 C HN 0.648 nan 8.230 nan 0.000 0.500 844 G N -0.495 108.277 108.800 -0.048 0.000 2.402 844 G HA2 -0.125 3.792 3.960 -0.071 0.000 0.216 844 G HA3 -0.125 3.792 3.960 -0.071 0.000 0.216 844 G C 1.767 176.649 174.900 -0.030 0.000 1.162 844 G CA 1.507 46.586 45.100 -0.035 0.000 0.777 844 G HN 0.522 nan 8.290 nan 0.000 0.539 845 T N 0.813 115.344 114.554 -0.038 0.000 2.915 845 T HA -0.038 4.270 4.350 -0.071 0.000 0.269 845 T C 2.483 177.152 174.700 -0.050 0.000 1.071 845 T CA 0.869 62.951 62.100 -0.030 0.000 1.132 845 T CB -0.020 68.831 68.868 -0.028 0.000 0.878 845 T HN 0.058 nan 8.240 nan 0.000 0.479 846 V N 1.541 121.414 119.914 -0.068 0.000 2.307 846 V HA -0.137 3.941 4.120 -0.071 0.000 0.245 846 V C 2.435 178.481 176.094 -0.079 0.000 1.045 846 V CA 1.624 63.862 62.300 -0.103 0.000 1.024 846 V CB -0.518 31.250 31.823 -0.092 0.000 0.651 846 V HN 0.470 nan 8.190 nan 0.000 0.449 847 M N -0.238 119.332 119.600 -0.051 0.000 2.108 847 M HA -0.194 4.244 4.480 -0.071 0.000 0.261 847 M C 2.160 178.447 176.300 -0.022 0.000 1.066 847 M CA 2.170 57.446 55.300 -0.039 0.000 1.107 847 M CB -0.288 32.286 32.600 -0.044 0.000 1.356 847 M HN 0.379 nan 8.290 nan 0.000 0.406 848 A N 0.073 122.884 122.820 -0.014 0.000 1.865 848 A HA -0.115 4.162 4.320 -0.071 0.000 0.217 848 A C 2.268 179.869 177.584 0.028 0.000 1.191 848 A CA 1.990 54.031 52.037 0.006 0.000 0.623 848 A CB -1.753 17.254 19.000 0.011 0.000 0.826 848 A HN 0.618 nan 8.150 nan 0.000 0.444 849 G N -0.802 108.009 108.800 0.017 0.000 2.432 849 G HA2 -0.172 3.745 3.960 -0.071 0.000 0.219 849 G HA3 -0.172 3.745 3.960 -0.071 0.000 0.219 849 G C 1.393 176.419 174.900 0.209 0.000 1.135 849 G CA 0.968 46.123 45.100 0.092 0.000 0.767 849 G HN 0.516 nan 8.290 nan 0.000 0.550 850 E N 0.304 120.546 120.200 0.071 0.000 2.072 850 E HA 0.000 4.307 4.350 -0.071 0.000 0.191 850 E C 2.667 179.317 176.600 0.083 0.000 0.985 850 E CA 0.276 56.736 56.400 0.100 0.000 0.801 850 E CB -0.273 29.445 29.700 0.031 0.000 0.750 850 E HN 0.417 nan 8.360 nan 0.000 0.452 851 L N 0.575 121.827 121.223 0.048 0.000 2.042 851 L HA -0.189 4.109 4.340 -0.071 0.000 0.210 851 L C 2.692 179.586 176.870 0.039 0.000 1.076 851 L CA 1.223 56.082 54.840 0.031 0.000 0.749 851 L CB -0.301 41.768 42.059 0.015 0.000 0.893 851 L HN 0.098 nan 8.230 nan 0.000 0.432 852 S N -0.492 115.241 115.700 0.055 0.000 2.377 852 S HA -0.108 4.319 4.470 -0.071 0.000 0.223 852 S C 1.805 176.417 174.600 0.019 0.000 1.030 852 S CA 0.683 58.906 58.200 0.038 0.000 0.970 852 S CB -0.082 63.143 63.200 0.043 0.000 0.830 852 S HN 0.265 nan 8.310 nan 0.000 0.473 853 L N 1.617 122.854 121.223 0.023 0.000 2.093 853 L HA 0.128 4.426 4.340 -0.071 0.000 0.208 853 L C 2.144 179.004 176.870 -0.017 0.000 1.085 853 L CA 1.736 56.537 54.840 -0.066 0.000 0.755 853 L CB -0.631 41.271 42.059 -0.262 0.000 0.904 853 L HN 0.285 nan 8.230 nan 0.000 0.435 854 M N -0.716 118.898 119.600 0.023 0.000 2.175 854 M HA -0.076 4.362 4.480 -0.071 0.000 0.264 854 M C 2.382 178.693 176.300 0.018 0.000 1.063 854 M CA 1.582 56.897 55.300 0.024 0.000 1.119 854 M CB -1.540 31.080 32.600 0.035 0.000 1.377 854 M HN 0.428 nan 8.290 nan 0.000 0.415 855 A N 0.168 122.999 122.820 0.018 0.000 1.930 855 A HA 0.039 4.316 4.320 -0.071 0.000 0.217 855 A C 2.425 180.019 177.584 0.017 0.000 1.175 855 A CA 1.909 53.955 52.037 0.016 0.000 0.627 855 A CB -0.782 18.227 19.000 0.015 0.000 0.815 855 A HN 0.462 nan 8.150 nan 0.000 0.443 856 A N -0.206 122.623 122.820 0.014 0.000 1.898 856 A HA 0.003 4.280 4.320 -0.071 0.000 0.216 856 A C 2.138 179.754 177.584 0.053 0.000 1.181 856 A CA 1.449 53.502 52.037 0.025 0.000 0.620 856 A CB -0.577 18.426 19.000 0.005 0.000 0.819 856 A HN 0.460 nan 8.150 nan 0.000 0.442 857 L N -0.790 120.456 121.223 0.038 0.000 2.093 857 L HA -0.133 4.164 4.340 -0.071 0.000 0.208 857 L C 3.029 179.908 176.870 0.015 0.000 1.085 857 L CA 0.941 55.800 54.840 0.031 0.000 0.755 857 L CB -0.492 41.574 42.059 0.011 0.000 0.904 857 L HN 0.413 nan 8.230 nan 0.000 0.435 858 A N 0.095 122.924 122.820 0.016 0.000 1.930 858 A HA -0.058 4.219 4.320 -0.071 0.000 0.217 858 A C 2.300 179.891 177.584 0.012 0.000 1.175 858 A CA 1.532 53.575 52.037 0.012 0.000 0.627 858 A CB -0.557 18.451 19.000 0.014 0.000 0.815 858 A HN 0.364 nan 8.150 nan 0.000 0.443 859 A N -1.216 121.616 122.820 0.020 0.000 2.278 859 A HA 0.438 4.715 4.320 -0.071 0.000 0.212 859 A C 1.432 179.033 177.584 0.028 0.000 1.213 859 A CA 0.889 52.939 52.037 0.022 0.000 0.840 859 A CB -1.189 17.825 19.000 0.023 0.000 0.866 859 A HN 1.933 nan 8.150 nan 0.000 0.489 860 G N -0.140 108.674 108.800 0.024 0.000 2.385 860 G HA2 -0.205 3.713 3.960 -0.071 0.000 0.294 860 G HA3 -0.205 3.713 3.960 -0.071 0.000 0.294 860 G C 0.054 175.002 174.900 0.081 0.000 1.070 860 G CA 0.530 45.636 45.100 0.010 0.000 1.172 860 G HN 1.209 nan 8.290 nan 0.000 0.516 861 H N 0.000 119.060 119.070 -0.017 0.000 2.539 861 H HA 0.000 4.513 4.556 -0.071 0.000 0.296 861 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 861 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496