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 1xyb_1_B DATA FIRST_RESID 501 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR 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 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.247 174.600 -0.588 0.000 1.055 501 S CA 0.000 57.910 58.200 -0.483 0.000 1.107 501 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 502 Y N 0.960 121.301 120.300 0.069 0.000 2.557 502 Y HA 0.457 5.006 4.550 -0.003 0.000 0.352 502 Y C 0.314 176.278 175.900 0.106 0.000 0.918 502 Y CA -0.499 57.658 58.100 0.096 0.000 1.232 502 Y CB 0.516 39.030 38.460 0.089 0.000 1.235 502 Y HN 0.346 nan 8.280 nan 0.000 0.596 503 Q N 3.801 123.697 119.800 0.161 0.000 2.294 503 Q HA 0.241 4.579 4.340 -0.003 0.000 0.257 503 Q C -2.432 173.684 176.000 0.194 0.000 0.955 503 Q CA -1.749 54.143 55.803 0.147 0.000 0.936 503 Q CB 1.440 30.229 28.738 0.086 0.000 1.188 503 Q HN 0.240 nan 8.270 nan 0.000 0.420 504 P HA 0.097 nan 4.420 nan 0.000 0.271 504 P C -0.668 176.762 177.300 0.216 0.000 1.216 504 P CA -0.030 63.267 63.100 0.328 0.000 0.776 504 P CB 0.829 32.799 31.700 0.450 0.000 0.881 505 T N -1.835 112.824 114.554 0.176 0.000 2.916 505 T HA 0.455 4.803 4.350 -0.003 0.000 0.292 505 T C -2.058 172.706 174.700 0.106 0.000 1.064 505 T CA -2.131 60.038 62.100 0.114 0.000 1.011 505 T CB 1.488 70.395 68.868 0.065 0.000 1.152 505 T HN 0.108 nan 8.240 nan 0.000 0.510 506 P HA -0.085 nan 4.420 nan 0.000 0.221 506 P C 1.043 178.350 177.300 0.011 0.000 1.145 506 P CA 0.985 64.183 63.100 0.163 0.000 0.795 506 P CB 0.159 31.987 31.700 0.214 0.000 0.775 507 E N -0.241 119.934 120.200 -0.042 0.000 2.265 507 E HA -0.145 4.203 4.350 -0.003 0.000 0.196 507 E C 1.007 177.459 176.600 -0.246 0.000 0.996 507 E CA 0.621 56.942 56.400 -0.131 0.000 0.832 507 E CB -0.200 29.454 29.700 -0.077 0.000 0.756 507 E HN 0.299 nan 8.360 nan 0.000 0.491 508 D N 0.105 120.325 120.400 -0.300 0.000 2.349 508 D HA -0.009 4.629 4.640 -0.003 0.000 0.224 508 D C 0.114 175.891 176.300 -0.872 0.000 1.029 508 D CA 0.219 53.856 54.000 -0.604 0.000 0.879 508 D CB 0.127 40.483 40.800 -0.741 0.000 0.906 508 D HN 0.062 nan 8.370 nan 0.000 0.528 509 R N -0.428 119.712 120.500 -0.600 0.000 3.641 509 R HA -0.193 4.145 4.340 -0.003 0.000 0.286 509 R C -0.614 175.496 176.300 -0.317 0.000 1.153 509 R CA 0.147 55.930 56.100 -0.529 0.000 0.775 509 R CB -2.240 27.747 30.300 -0.523 0.000 1.215 509 R HN 0.052 nan 8.270 nan 0.000 0.474 510 F N 0.865 120.772 119.950 -0.072 0.000 2.472 510 F HA 0.205 4.730 4.527 -0.003 0.000 0.364 510 F C 1.533 177.352 175.800 0.031 0.000 1.090 510 F CA 0.016 57.971 58.000 -0.076 0.000 1.188 510 F CB 0.828 39.910 39.000 0.137 0.000 1.105 510 F HN 0.029 nan 8.300 nan 0.000 0.536 511 T N 0.386 114.976 114.554 0.061 0.000 2.916 511 T HA 0.824 5.172 4.350 -0.003 0.000 0.292 511 T C -1.058 173.638 174.700 -0.007 0.000 1.055 511 T CA -0.831 61.388 62.100 0.197 0.000 1.009 511 T CB 1.784 70.818 68.868 0.277 0.000 1.118 511 T HN 0.153 nan 8.240 nan 0.000 0.497 512 F N -0.218 119.878 119.950 0.244 0.000 2.578 512 F HA 0.657 5.181 4.527 -0.004 0.000 0.311 512 F C 0.870 176.671 175.800 0.000 0.000 1.094 512 F CA -0.823 57.224 58.000 0.078 0.000 0.923 512 F CB 2.156 41.256 39.000 0.166 0.000 1.230 512 F HN 1.048 nan 8.300 nan 0.000 0.450 513 G N 2.212 110.878 108.800 -0.223 0.000 2.483 513 G HA2 0.313 4.271 3.960 -0.003 0.000 0.248 513 G HA3 0.313 4.271 3.960 -0.003 0.000 0.248 513 G C 0.807 175.481 174.900 -0.377 0.000 1.248 513 G CA -0.490 44.122 45.100 -0.815 0.000 0.838 513 G HN 0.815 nan 8.290 nan 0.000 0.566 514 L N 0.567 121.824 121.223 0.056 0.000 2.191 514 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 514 L C 2.470 179.478 176.870 0.230 0.000 1.103 514 L CA 1.241 56.216 54.840 0.226 0.000 0.769 514 L CB -0.253 42.010 42.059 0.339 0.000 0.908 514 L HN 0.942 nan 8.230 nan 0.000 0.438 515 W N -0.145 121.310 121.300 0.259 0.000 2.825 515 W HA -0.027 4.631 4.660 -0.004 0.000 0.243 515 W C 2.123 178.729 176.519 0.144 0.000 1.293 515 W CA 0.802 58.277 57.345 0.217 0.000 1.403 515 W CB -1.164 28.457 29.460 0.268 0.000 1.134 515 W HN 0.047 nan 8.180 nan 0.000 0.666 516 T N -0.488 113.873 114.554 -0.322 0.000 2.896 516 T HA -0.160 4.188 4.350 -0.003 0.000 0.238 516 T C 1.883 176.410 174.700 -0.289 0.000 1.045 516 T CA 2.017 63.901 62.100 -0.360 0.000 1.248 516 T CB -1.189 67.480 68.868 -0.332 0.000 0.955 516 T HN 0.287 nan 8.240 nan 0.000 0.416 517 V N 0.418 120.199 119.914 -0.220 0.000 2.720 517 V HA 0.218 4.336 4.120 -0.003 0.000 0.256 517 V C 2.611 178.581 176.094 -0.207 0.000 1.082 517 V CA 1.579 63.709 62.300 -0.283 0.000 1.101 517 V CB -1.772 29.852 31.823 -0.331 0.000 0.693 517 V HN 0.666 nan 8.190 nan 0.000 0.479 518 G N -1.149 107.623 108.800 -0.047 0.000 2.920 518 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.208 518 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.208 518 G C 0.301 175.271 174.900 0.117 0.000 1.159 518 G CA -0.265 44.859 45.100 0.040 0.000 0.784 518 G HN 0.674 nan 8.290 nan 0.000 0.535 519 W N 1.387 122.637 121.300 -0.083 0.000 2.251 519 W HA 0.279 4.936 4.660 -0.005 0.000 0.327 519 W C 1.065 177.549 176.519 -0.058 0.000 1.361 519 W CA -0.437 56.885 57.345 -0.038 0.000 1.234 519 W CB 0.740 30.163 29.460 -0.061 0.000 1.212 519 W HN 0.105 nan 8.180 nan 0.000 0.557 520 Q N 3.875 123.391 119.800 -0.472 0.000 2.425 520 Q HA 0.146 4.484 4.340 -0.003 0.000 0.204 520 Q C 1.511 177.002 176.000 -0.849 0.000 0.933 520 Q CA 0.748 56.250 55.803 -0.501 0.000 0.939 520 Q CB 0.293 28.865 28.738 -0.277 0.000 1.044 520 Q HN 1.015 nan 8.270 nan 0.000 0.513 521 G N 1.810 109.500 108.800 -1.850 0.000 2.159 521 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.227 521 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.227 521 G C 0.047 174.481 174.900 -0.778 0.000 0.986 521 G CA -0.127 43.970 45.100 -1.672 0.000 0.651 521 G HN 0.254 nan 8.290 nan 0.000 0.523 522 R N 1.031 121.232 120.500 -0.499 0.000 2.389 522 R HA 0.487 4.825 4.340 -0.003 0.000 0.295 522 R C 0.200 176.587 176.300 0.145 0.000 1.075 522 R CA 0.559 56.593 56.100 -0.110 0.000 1.005 522 R CB 0.332 30.593 30.300 -0.065 0.000 0.987 522 R HN 0.470 nan 8.270 nan 0.000 0.452 523 D N 3.974 124.452 120.400 0.131 0.000 2.758 523 D HA 0.300 4.938 4.640 -0.003 0.000 0.279 523 D C -1.908 174.418 176.300 0.043 0.000 1.111 523 D CA -1.348 52.762 54.000 0.184 0.000 1.109 523 D CB 0.665 41.612 40.800 0.245 0.000 1.428 523 D HN 0.238 nan 8.370 nan 0.000 0.586 524 P HA 0.017 nan 4.420 nan 0.000 0.222 524 P C 0.182 177.136 177.300 -0.577 0.000 1.147 524 P CA 0.899 63.805 63.100 -0.323 0.000 0.790 524 P CB -0.014 31.443 31.700 -0.406 0.000 0.780 525 F N -0.389 119.548 119.950 -0.020 0.000 2.764 525 F HA 0.532 5.059 4.527 0.001 0.000 0.310 525 F C 1.118 176.904 175.800 -0.022 0.000 1.124 525 F CA -0.274 57.711 58.000 -0.026 0.000 1.252 525 F CB 0.917 39.893 39.000 -0.040 0.000 1.010 525 F HN -0.105 nan 8.300 nan 0.000 0.518 526 G N -0.652 108.194 108.800 0.077 0.000 2.667 526 G HA2 0.382 4.340 3.960 -0.003 0.000 0.294 526 G HA3 0.382 4.340 3.960 -0.003 0.000 0.294 526 G C -1.739 173.158 174.900 -0.005 0.000 1.467 526 G CA -0.690 44.435 45.100 0.042 0.000 0.852 526 G HN -0.211 nan 8.290 nan 0.000 0.521 527 D N 0.112 120.497 120.400 -0.025 0.000 2.411 527 D HA 0.564 5.202 4.640 -0.003 0.000 0.251 527 D C 1.009 177.251 176.300 -0.097 0.000 1.201 527 D CA 0.284 54.252 54.000 -0.052 0.000 0.996 527 D CB 1.384 42.157 40.800 -0.044 0.000 1.101 527 D HN 0.641 nan 8.370 nan 0.000 0.504 528 A N -0.264 122.484 122.820 -0.120 0.000 2.498 528 A HA 0.285 4.603 4.320 -0.003 0.000 0.239 528 A C 1.075 178.559 177.584 -0.166 0.000 1.068 528 A CA 0.325 52.250 52.037 -0.187 0.000 0.766 528 A CB -0.038 18.865 19.000 -0.163 0.000 1.003 528 A HN 0.608 nan 8.150 nan 0.000 0.497 529 T N -0.496 113.928 114.554 -0.216 0.000 3.010 529 T HA 0.319 4.667 4.350 -0.003 0.000 0.257 529 T C 0.613 175.222 174.700 -0.151 0.000 1.020 529 T CA -0.019 61.985 62.100 -0.160 0.000 0.938 529 T CB 0.028 68.801 68.868 -0.158 0.000 1.049 529 T HN 0.648 nan 8.240 nan 0.000 0.522 530 R N 1.718 122.107 120.500 -0.185 0.000 2.744 530 R HA 0.546 4.884 4.340 -0.003 0.000 0.279 530 R C -2.942 173.287 176.300 -0.119 0.000 0.977 530 R CA -2.318 53.693 56.100 -0.148 0.000 0.906 530 R CB 1.844 32.035 30.300 -0.181 0.000 1.197 530 R HN 0.150 nan 8.270 nan 0.000 0.463 531 P HA 0.095 nan 4.420 nan 0.000 0.274 531 P C -0.801 176.476 177.300 -0.038 0.000 1.237 531 P CA -0.317 62.756 63.100 -0.046 0.000 0.793 531 P CB 0.757 32.444 31.700 -0.022 0.000 0.977 532 A N 2.960 125.771 122.820 -0.015 0.000 2.511 532 A HA 0.205 4.523 4.320 -0.003 0.000 0.242 532 A C 0.402 178.005 177.584 0.032 0.000 1.069 532 A CA -0.177 51.865 52.037 0.009 0.000 0.763 532 A CB -0.615 18.400 19.000 0.025 0.000 1.001 532 A HN 0.569 nan 8.150 nan 0.000 0.498 533 L N 1.788 123.041 121.223 0.049 0.000 2.350 533 L HA 0.216 4.554 4.340 -0.003 0.000 0.275 533 L C 0.147 177.080 176.870 0.105 0.000 1.099 533 L CA -0.634 54.257 54.840 0.085 0.000 0.808 533 L CB 1.218 43.339 42.059 0.103 0.000 1.149 533 L HN 0.812 nan 8.230 nan 0.000 0.442 534 D N 4.451 124.921 120.400 0.117 0.000 2.348 534 D HA 0.128 4.766 4.640 -0.003 0.000 0.253 534 D C -1.698 174.694 176.300 0.153 0.000 1.161 534 D CA -1.812 52.261 54.000 0.122 0.000 0.876 534 D CB 1.587 42.454 40.800 0.112 0.000 1.160 534 D HN 0.155 nan 8.370 nan 0.000 0.459 535 P HA -0.206 nan 4.420 nan 0.000 0.217 535 P C 1.409 178.867 177.300 0.263 0.000 1.151 535 P CA 0.740 63.968 63.100 0.213 0.000 0.849 535 P CB 0.259 32.053 31.700 0.156 0.000 0.787 536 V N -0.147 119.896 119.914 0.215 0.000 2.358 536 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 536 V C 2.446 178.608 176.094 0.115 0.000 1.047 536 V CA 1.706 64.103 62.300 0.161 0.000 1.035 536 V CB -0.975 30.922 31.823 0.124 0.000 0.658 536 V HN 0.189 nan 8.190 nan 0.000 0.452 537 E N -0.018 120.254 120.200 0.121 0.000 2.106 537 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 537 E C 2.292 178.961 176.600 0.116 0.000 0.984 537 E CA 1.710 58.171 56.400 0.101 0.000 0.806 537 E CB -0.045 29.731 29.700 0.127 0.000 0.750 537 E HN 0.609 nan 8.360 nan 0.000 0.458 538 T N 0.594 115.269 114.554 0.202 0.000 2.708 538 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 538 T C 2.004 176.790 174.700 0.143 0.000 1.037 538 T CA 1.156 63.416 62.100 0.266 0.000 1.146 538 T CB -0.206 68.838 68.868 0.294 0.000 0.865 538 T HN 0.002 nan 8.240 nan 0.000 0.435 539 V N 2.627 122.622 119.914 0.135 0.000 2.287 539 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 539 V C 2.788 178.880 176.094 -0.003 0.000 1.053 539 V CA 2.055 64.400 62.300 0.075 0.000 1.027 539 V CB -0.751 31.096 31.823 0.040 0.000 0.646 539 V HN 0.670 nan 8.190 nan 0.000 0.447 540 Q N -0.625 119.157 119.800 -0.030 0.000 2.187 540 Q HA -0.140 4.198 4.340 -0.003 0.000 0.199 540 Q C 2.249 178.151 176.000 -0.163 0.000 0.957 540 Q CA 0.902 56.658 55.803 -0.078 0.000 0.857 540 Q CB -0.308 28.391 28.738 -0.065 0.000 0.929 540 Q HN 0.376 nan 8.270 nan 0.000 0.453 541 R N 1.215 121.552 120.500 -0.272 0.000 2.066 541 R HA 0.071 4.409 4.340 -0.003 0.000 0.232 541 R C 2.303 178.310 176.300 -0.488 0.000 1.131 541 R CA 1.169 56.929 56.100 -0.567 0.000 0.955 541 R CB -0.509 29.110 30.300 -1.135 0.000 0.851 541 R HN 0.247 nan 8.270 nan 0.000 0.432 542 L N -0.392 120.649 121.223 -0.304 0.000 2.042 542 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 542 L C 2.394 179.236 176.870 -0.047 0.000 1.076 542 L CA 1.441 56.201 54.840 -0.134 0.000 0.749 542 L CB -0.643 41.420 42.059 0.007 0.000 0.893 542 L HN 0.275 nan 8.230 nan 0.000 0.432 543 A N -0.060 122.736 122.820 -0.041 0.000 1.908 543 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 543 A C 2.141 179.707 177.584 -0.029 0.000 1.181 543 A CA 1.839 53.868 52.037 -0.014 0.000 0.627 543 A CB -0.481 18.501 19.000 -0.030 0.000 0.818 543 A HN 0.429 nan 8.150 nan 0.000 0.445 544 E N -0.860 119.288 120.200 -0.087 0.000 2.160 544 E HA -0.161 4.187 4.350 -0.003 0.000 0.195 544 E C 1.526 178.088 176.600 -0.063 0.000 0.991 544 E CA 0.931 57.278 56.400 -0.089 0.000 0.810 544 E CB -0.137 29.473 29.700 -0.150 0.000 0.742 544 E HN 0.414 nan 8.360 nan 0.000 0.466 545 L N -1.112 120.068 121.223 -0.072 0.000 2.395 545 L HA 0.092 4.430 4.340 -0.003 0.000 0.218 545 L C 1.582 178.494 176.870 0.070 0.000 1.130 545 L CA 1.560 56.388 54.840 -0.020 0.000 0.826 545 L CB -0.140 41.890 42.059 -0.048 0.000 0.941 545 L HN 0.299 nan 8.230 nan 0.000 0.451 546 G N -2.045 106.812 108.800 0.094 0.000 2.154 546 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.186 546 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.186 546 G C 0.545 175.598 174.900 0.255 0.000 1.000 546 G CA 0.017 45.212 45.100 0.158 0.000 0.664 546 G HN 0.624 nan 8.290 nan 0.000 0.513 547 A N -0.211 122.774 122.820 0.275 0.000 2.406 547 A HA 0.589 4.907 4.320 -0.003 0.000 0.243 547 A C 1.074 178.847 177.584 0.315 0.000 1.082 547 A CA 1.003 53.283 52.037 0.405 0.000 0.786 547 A CB 0.199 19.474 19.000 0.459 0.000 1.029 547 A HN 0.760 nan 8.150 nan 0.000 0.495 548 H N 0.409 119.610 119.070 0.218 0.000 2.553 548 H HA 0.312 4.866 4.556 -0.003 0.000 0.276 548 H C 0.668 176.068 175.328 0.119 0.000 0.979 548 H CA 1.136 57.254 56.048 0.117 0.000 1.268 548 H CB 0.569 30.362 29.762 0.051 0.000 1.450 548 H HN 0.837 nan 8.280 nan 0.000 0.527 549 G N 0.262 109.146 108.800 0.140 0.000 2.550 549 G HA2 0.422 4.380 3.960 -0.003 0.000 0.293 549 G HA3 0.422 4.380 3.960 -0.003 0.000 0.293 549 G C -1.476 173.572 174.900 0.246 0.000 1.402 549 G CA -0.066 45.086 45.100 0.087 0.000 0.784 549 G HN 0.283 nan 8.290 nan 0.000 0.482 550 V N -2.245 117.819 119.914 0.249 0.000 3.040 550 V HA 0.980 5.098 4.120 -0.003 0.000 0.312 550 V C 0.082 176.399 176.094 0.372 0.000 1.115 550 V CA -0.032 62.472 62.300 0.340 0.000 0.998 550 V CB 1.295 33.336 31.823 0.364 0.000 1.042 550 V HN 1.600 nan 8.190 nan 0.000 0.433 551 T N -0.138 114.646 114.554 0.383 0.000 2.888 551 T HA 0.956 5.304 4.350 -0.003 0.000 0.288 551 T C -0.847 174.181 174.700 0.547 0.000 1.063 551 T CA -0.545 61.773 62.100 0.364 0.000 1.010 551 T CB 2.098 71.079 68.868 0.189 0.000 1.214 551 T HN 1.968 nan 8.240 nan 0.000 0.533 552 F N -1.789 118.370 119.950 0.348 0.000 2.693 552 F HA 0.736 5.261 4.527 -0.003 0.000 0.309 552 F C -1.282 174.607 175.800 0.147 0.000 1.129 552 F CA -1.392 56.831 58.000 0.371 0.000 0.948 552 F CB 0.530 39.625 39.000 0.159 0.000 1.315 552 F HN 0.736 nan 8.300 nan 0.000 0.447 553 H N 1.129 120.383 119.070 0.308 0.000 2.483 553 H HA 0.265 4.819 4.556 -0.003 0.000 0.338 553 H C 0.432 175.945 175.328 0.308 0.000 1.152 553 H CA 0.284 56.376 56.048 0.074 0.000 1.264 553 H CB 1.153 30.900 29.762 -0.024 0.000 1.510 553 H HN 0.686 nan 8.280 nan 0.000 0.530 554 D N 0.824 121.428 120.400 0.339 0.000 2.133 554 D HA -0.220 4.418 4.640 -0.003 0.000 0.192 554 D C 0.675 177.106 176.300 0.217 0.000 1.001 554 D CA 1.467 55.665 54.000 0.330 0.000 0.844 554 D CB -0.195 40.729 40.800 0.207 0.000 0.944 554 D HN 0.514 nan 8.370 nan 0.000 0.447 555 D N 0.228 120.737 120.400 0.180 0.000 2.348 555 D HA -0.063 4.575 4.640 -0.003 0.000 0.216 555 D C 1.214 177.582 176.300 0.113 0.000 0.970 555 D CA 0.526 54.604 54.000 0.129 0.000 0.889 555 D CB -0.135 40.737 40.800 0.120 0.000 0.912 555 D HN 0.288 nan 8.370 nan 0.000 0.524 556 D N 0.030 120.545 120.400 0.191 0.000 2.183 556 D HA -0.081 4.557 4.640 -0.003 0.000 0.203 556 D C 2.013 178.338 176.300 0.042 0.000 0.969 556 D CA 0.329 54.444 54.000 0.192 0.000 0.842 556 D CB 0.155 41.182 40.800 0.380 0.000 0.957 556 D HN 0.192 nan 8.370 nan 0.000 0.484 557 L N -0.152 121.045 121.223 -0.043 0.000 2.253 557 L HA 0.238 4.576 4.340 -0.003 0.000 0.205 557 L C 0.261 176.961 176.870 -0.285 0.000 1.078 557 L CA 0.909 55.582 54.840 -0.277 0.000 0.805 557 L CB 0.304 42.010 42.059 -0.588 0.000 0.963 557 L HN -0.209 nan 8.230 nan 0.000 0.459 558 I N 2.091 122.547 120.570 -0.189 0.000 2.411 558 I HA 0.321 4.489 4.170 -0.003 0.000 0.284 558 I C -2.224 173.815 176.117 -0.130 0.000 1.012 558 I CA -1.939 59.227 61.300 -0.222 0.000 1.119 558 I CB 1.431 39.396 38.000 -0.058 0.000 1.261 558 I HN -0.008 nan 8.210 nan 0.000 0.448 559 P HA -0.119 nan 4.420 nan 0.000 0.261 559 P C -0.226 177.124 177.300 0.084 0.000 1.173 559 P CA 0.090 63.182 63.100 -0.012 0.000 0.760 559 P CB 0.298 31.985 31.700 -0.021 0.000 0.783 560 F N 3.177 123.139 119.950 0.020 0.000 2.623 560 F HA 0.218 4.744 4.527 -0.003 0.000 0.383 560 F C 1.610 177.442 175.800 0.052 0.000 1.077 560 F CA 2.062 60.093 58.000 0.051 0.000 1.268 560 F CB -0.182 38.870 39.000 0.087 0.000 1.053 560 F HN 0.729 nan 8.300 nan 0.000 0.571 561 G N 2.882 111.523 108.800 -0.265 0.000 2.157 561 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.248 561 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.248 561 G C 0.269 175.151 174.900 -0.031 0.000 0.979 561 G CA 0.117 45.155 45.100 -0.102 0.000 0.650 561 G HN 0.842 nan 8.290 nan 0.000 0.529 562 S N 1.107 116.797 115.700 -0.017 0.000 2.549 562 S HA 0.480 4.947 4.470 -0.003 0.000 0.286 562 S C 1.079 175.686 174.600 0.010 0.000 1.314 562 S CA 0.321 58.539 58.200 0.030 0.000 1.062 562 S CB 1.058 64.302 63.200 0.074 0.000 0.865 562 S HN 1.456 nan 8.310 nan 0.000 0.498 563 S N 2.218 117.935 115.700 0.028 0.000 2.584 563 S HA 0.104 4.572 4.470 -0.003 0.000 0.270 563 S C 0.480 175.094 174.600 0.024 0.000 1.346 563 S CA -0.598 57.613 58.200 0.018 0.000 1.018 563 S CB 0.338 63.551 63.200 0.022 0.000 0.899 563 S HN 0.636 nan 8.310 nan 0.000 0.542 564 D N 1.195 121.605 120.400 0.016 0.000 2.221 564 D HA -0.081 4.557 4.640 -0.003 0.000 0.204 564 D C 2.193 178.508 176.300 0.023 0.000 0.982 564 D CA 1.922 55.934 54.000 0.020 0.000 0.857 564 D CB -0.359 40.451 40.800 0.016 0.000 0.934 564 D HN 0.869 nan 8.370 nan 0.000 0.475 565 T N -2.108 112.457 114.554 0.018 0.000 2.812 565 T HA -0.086 4.262 4.350 -0.003 0.000 0.264 565 T C 1.789 176.491 174.700 0.003 0.000 1.042 565 T CA 0.864 62.970 62.100 0.010 0.000 1.140 565 T CB -0.289 68.582 68.868 0.005 0.000 0.870 565 T HN 0.143 nan 8.240 nan 0.000 0.445 566 E N 0.827 121.038 120.200 0.018 0.000 2.106 566 E HA -0.072 4.276 4.350 -0.003 0.000 0.192 566 E C 2.487 179.144 176.600 0.094 0.000 0.984 566 E CA 0.688 57.101 56.400 0.022 0.000 0.806 566 E CB -0.156 29.598 29.700 0.089 0.000 0.750 566 E HN 0.494 nan 8.360 nan 0.000 0.458 567 R N 1.080 121.650 120.500 0.116 0.000 2.082 567 R HA -0.193 4.145 4.340 -0.003 0.000 0.234 567 R C 1.979 178.338 176.300 0.099 0.000 1.136 567 R CA 1.592 57.772 56.100 0.134 0.000 0.935 567 R CB 0.016 30.357 30.300 0.068 0.000 0.842 567 R HN 0.030 nan 8.270 nan 0.000 0.430 568 E N 0.208 120.438 120.200 0.050 0.000 2.153 568 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 568 E C 1.909 178.518 176.600 0.014 0.000 0.988 568 E CA 1.205 57.626 56.400 0.035 0.000 0.811 568 E CB -0.383 29.332 29.700 0.024 0.000 0.746 568 E HN 0.287 nan 8.360 nan 0.000 0.466 569 S N -0.311 115.368 115.700 -0.034 0.000 2.383 569 S HA -0.159 4.309 4.470 -0.003 0.000 0.227 569 S C 1.774 176.298 174.600 -0.128 0.000 1.026 569 S CA 1.163 59.304 58.200 -0.098 0.000 0.981 569 S CB -0.133 62.971 63.200 -0.160 0.000 0.818 569 S HN 0.384 nan 8.310 nan 0.000 0.472 570 H N 0.473 119.555 119.070 0.020 0.000 2.326 570 H HA 0.108 4.662 4.556 -0.003 0.000 0.301 570 H C 2.048 177.391 175.328 0.025 0.000 1.081 570 H CA 1.909 57.964 56.048 0.012 0.000 1.334 570 H CB -0.130 29.618 29.762 -0.023 0.000 1.385 570 H HN 0.343 nan 8.280 nan 0.000 0.504 571 I N 0.370 121.021 120.570 0.134 0.000 2.286 571 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 571 I C 2.434 178.637 176.117 0.144 0.000 1.115 571 I CA 0.885 62.256 61.300 0.119 0.000 1.392 571 I CB -0.086 37.962 38.000 0.081 0.000 1.065 571 I HN 0.120 nan 8.210 nan 0.000 0.418 572 K N 1.869 122.321 120.400 0.087 0.000 2.002 572 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 572 K C 2.169 178.811 176.600 0.071 0.000 1.048 572 K CA 1.820 58.144 56.287 0.062 0.000 0.930 572 K CB -0.333 32.183 32.500 0.026 0.000 0.714 572 K HN 0.410 nan 8.250 nan 0.000 0.438 573 R N -1.029 119.519 120.500 0.080 0.000 2.148 573 R HA -0.076 4.262 4.340 -0.003 0.000 0.227 573 R C 2.377 178.760 176.300 0.139 0.000 1.103 573 R CA 1.186 57.336 56.100 0.084 0.000 0.983 573 R CB -0.870 29.472 30.300 0.070 0.000 0.874 573 R HN 0.106 nan 8.270 nan 0.000 0.451 574 F N 2.382 122.337 119.950 0.009 0.000 2.075 574 F HA -0.023 4.502 4.527 -0.003 0.000 0.297 574 F C 2.578 178.373 175.800 -0.008 0.000 1.113 574 F CA 1.237 59.236 58.000 -0.003 0.000 1.218 574 F CB -0.236 38.740 39.000 -0.039 0.000 0.984 574 F HN -0.164 nan 8.300 nan 0.000 0.472 575 R N 0.068 120.560 120.500 -0.013 0.000 2.096 575 R HA -0.191 4.147 4.340 -0.003 0.000 0.235 575 R C 2.267 178.498 176.300 -0.114 0.000 1.127 575 R CA 1.849 57.875 56.100 -0.123 0.000 0.968 575 R CB -0.295 30.006 30.300 0.002 0.000 0.861 575 R HN 0.468 nan 8.270 nan 0.000 0.440 576 Q N -0.748 119.021 119.800 -0.052 0.000 2.124 576 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 576 Q C 2.048 178.007 176.000 -0.068 0.000 0.977 576 Q CA 1.627 57.403 55.803 -0.043 0.000 0.850 576 Q CB -0.042 28.688 28.738 -0.013 0.000 0.901 576 Q HN 0.376 nan 8.270 nan 0.000 0.429 577 A N 0.410 123.178 122.820 -0.087 0.000 1.898 577 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 577 A C 1.933 179.427 177.584 -0.150 0.000 1.181 577 A CA 0.927 52.908 52.037 -0.093 0.000 0.620 577 A CB -0.449 18.512 19.000 -0.065 0.000 0.819 577 A HN 0.232 nan 8.150 nan 0.000 0.442 578 L N 0.488 121.555 121.223 -0.259 0.000 1.989 578 L HA -0.200 4.138 4.340 -0.003 0.000 0.211 578 L C 1.920 178.702 176.870 -0.147 0.000 1.071 578 L CA 2.193 56.881 54.840 -0.254 0.000 0.749 578 L CB -1.107 40.736 42.059 -0.360 0.000 0.890 578 L HN 0.360 nan 8.230 nan 0.000 0.431 579 D N -0.754 119.574 120.400 -0.119 0.000 2.144 579 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 579 D C 2.169 178.433 176.300 -0.061 0.000 0.984 579 D CA 1.449 55.404 54.000 -0.076 0.000 0.834 579 D CB -0.075 40.691 40.800 -0.058 0.000 0.955 579 D HN 0.355 nan 8.370 nan 0.000 0.465 580 A N 0.231 123.015 122.820 -0.060 0.000 1.969 580 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 580 A C 2.226 179.782 177.584 -0.046 0.000 1.169 580 A CA 2.143 54.153 52.037 -0.046 0.000 0.635 580 A CB -0.523 18.453 19.000 -0.041 0.000 0.810 580 A HN 0.380 nan 8.150 nan 0.000 0.445 581 T N -5.260 109.259 114.554 -0.059 0.000 3.037 581 T HA 0.409 4.757 4.350 -0.003 0.000 0.251 581 T C 1.439 176.110 174.700 -0.050 0.000 1.079 581 T CA 1.089 63.158 62.100 -0.051 0.000 1.067 581 T CB 0.206 69.040 68.868 -0.056 0.000 0.948 581 T HN 1.622 nan 8.240 nan 0.000 0.496 582 G N 1.812 110.575 108.800 -0.062 0.000 2.143 582 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.249 582 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.249 582 G C 0.101 174.944 174.900 -0.095 0.000 0.981 582 G CA 0.101 45.164 45.100 -0.063 0.000 0.665 582 G HN 0.457 nan 8.290 nan 0.000 0.528 583 M N 1.684 121.221 119.600 -0.106 0.000 2.238 583 M HA 0.348 4.826 4.480 -0.003 0.000 0.347 583 M C 1.224 177.430 176.300 -0.157 0.000 1.173 583 M CA 0.701 55.922 55.300 -0.131 0.000 1.147 583 M CB 0.541 33.088 32.600 -0.088 0.000 1.547 583 M HN 0.551 nan 8.290 nan 0.000 0.455 584 T N -0.319 114.109 114.554 -0.210 0.000 2.948 584 T HA 0.679 5.027 4.350 -0.003 0.000 0.285 584 T C -0.320 174.371 174.700 -0.016 0.000 1.019 584 T CA -0.870 61.147 62.100 -0.137 0.000 1.013 584 T CB 1.594 70.342 68.868 -0.200 0.000 1.117 584 T HN 0.386 nan 8.240 nan 0.000 0.533 585 V N 3.434 123.383 119.914 0.058 0.000 2.266 585 V HA 0.316 4.434 4.120 -0.003 0.000 0.271 585 V C -1.873 174.297 176.094 0.126 0.000 1.032 585 V CA -1.533 60.870 62.300 0.172 0.000 0.806 585 V CB 0.967 32.966 31.823 0.292 0.000 1.052 585 V HN 0.768 nan 8.190 nan 0.000 0.449 586 P HA 0.065 nan 4.420 nan 0.000 0.224 586 P C 0.298 177.614 177.300 0.027 0.000 1.157 586 P CA 0.816 63.965 63.100 0.082 0.000 0.799 586 P CB 0.401 32.176 31.700 0.125 0.000 0.809 587 M N -0.803 118.789 119.600 -0.012 0.000 2.520 587 M HA 0.670 5.148 4.480 -0.003 0.000 0.283 587 M C -2.076 174.071 176.300 -0.256 0.000 1.237 587 M CA -0.973 54.225 55.300 -0.170 0.000 0.885 587 M CB 2.289 34.683 32.600 -0.344 0.000 1.727 587 M HN -0.157 nan 8.290 nan 0.000 0.468 588 A N 1.646 124.193 122.820 -0.456 0.000 2.593 588 A HA 0.930 5.248 4.320 -0.003 0.000 0.290 588 A C -1.071 175.909 177.584 -1.007 0.000 1.126 588 A CA -0.348 51.220 52.037 -0.782 0.000 0.695 588 A CB 1.924 20.354 19.000 -0.950 0.000 1.290 588 A HN 0.912 nan 8.150 nan 0.000 0.414 589 T N -0.968 113.022 114.554 -0.939 0.000 2.739 589 T HA 0.662 5.010 4.350 -0.003 0.000 0.303 589 T C -1.135 173.364 174.700 -0.335 0.000 1.389 589 T CA 0.139 61.741 62.100 -0.829 0.000 1.001 589 T CB 1.441 69.932 68.868 -0.629 0.000 1.436 589 T HN 1.008 nan 8.240 nan 0.000 0.500 590 T N 2.988 117.513 114.554 -0.049 0.000 2.895 590 T HA 0.486 4.834 4.350 -0.003 0.000 0.283 590 T C -0.294 174.480 174.700 0.123 0.000 1.014 590 T CA -0.781 61.377 62.100 0.097 0.000 1.037 590 T CB 1.055 69.994 68.868 0.118 0.000 1.006 590 T HN 0.548 nan 8.240 nan 0.000 0.468 591 N N 2.616 121.311 118.700 -0.009 0.000 2.469 591 N HA 0.178 4.916 4.740 -0.003 0.000 0.239 591 N C -0.529 174.669 175.510 -0.519 0.000 1.053 591 N CA -0.316 52.478 53.050 -0.427 0.000 0.937 591 N CB 0.091 38.251 38.487 -0.545 0.000 1.163 591 N HN 0.561 nan 8.380 nan 0.000 0.509 592 L N 4.644 125.532 121.223 -0.558 0.000 3.154 592 L HA 0.280 4.618 4.340 -0.003 0.000 0.266 592 L C 0.090 176.616 176.870 -0.573 0.000 1.300 592 L CA -0.198 54.063 54.840 -0.965 0.000 1.028 592 L CB -0.350 41.158 42.059 -0.920 0.000 1.412 592 L HN 0.492 nan 8.230 nan 0.000 0.564 593 F N -5.313 114.516 119.950 -0.201 0.000 2.835 593 F HA 0.232 4.757 4.527 -0.003 0.000 0.341 593 F C 1.695 177.546 175.800 0.084 0.000 0.940 593 F CA -0.190 57.777 58.000 -0.054 0.000 1.125 593 F CB -0.223 38.716 39.000 -0.103 0.000 0.974 593 F HN -0.252 nan 8.300 nan 0.000 0.601 594 T N -0.540 113.982 114.554 -0.053 0.000 2.770 594 T HA -0.095 4.253 4.350 -0.003 0.000 0.263 594 T C 0.400 175.111 174.700 0.018 0.000 1.039 594 T CA 1.491 63.605 62.100 0.025 0.000 1.142 594 T CB -0.589 68.211 68.868 -0.113 0.000 0.868 594 T HN 0.331 nan 8.240 nan 0.000 0.435 595 H N 2.144 121.186 119.070 -0.046 0.000 2.848 595 H HA 0.109 4.663 4.556 -0.003 0.000 0.341 595 H C -1.726 173.517 175.328 -0.142 0.000 1.060 595 H CA -1.506 54.414 56.048 -0.214 0.000 1.444 595 H CB 1.004 30.503 29.762 -0.438 0.000 1.446 595 H HN -0.077 nan 8.280 nan 0.000 0.583 596 P HA -0.233 nan 4.420 nan 0.000 0.218 596 P C 1.468 178.705 177.300 -0.105 0.000 1.146 596 P CA 0.896 63.853 63.100 -0.239 0.000 0.820 596 P CB 0.136 31.640 31.700 -0.328 0.000 0.778 597 V N -1.729 118.175 119.914 -0.016 0.000 2.759 597 V HA -0.147 3.971 4.120 -0.003 0.000 0.256 597 V C 1.191 177.094 176.094 -0.319 0.000 1.080 597 V CA 1.457 63.615 62.300 -0.236 0.000 1.101 597 V CB -1.040 30.505 31.823 -0.464 0.000 0.698 597 V HN -0.065 nan 8.190 nan 0.000 0.477 598 F N 1.207 121.205 119.950 0.079 0.000 2.676 598 F HA 0.218 4.743 4.527 -0.004 0.000 0.300 598 F C 1.965 177.768 175.800 0.004 0.000 1.160 598 F CA 0.128 58.151 58.000 0.037 0.000 1.401 598 F CB -0.718 38.300 39.000 0.029 0.000 1.037 598 F HN 0.306 nan 8.300 nan 0.000 0.522 599 K N -0.428 120.027 120.400 0.093 0.000 2.211 599 K HA -0.184 4.134 4.320 -0.003 0.000 0.203 599 K C 0.771 177.394 176.600 0.040 0.000 1.050 599 K CA 1.904 58.220 56.287 0.049 0.000 0.945 599 K CB -0.155 32.345 32.500 0.000 0.000 0.732 599 K HN 0.147 nan 8.250 nan 0.000 0.451 600 D N 0.503 120.932 120.400 0.048 0.000 2.463 600 D HA 0.216 4.854 4.640 -0.003 0.000 0.224 600 D C -0.226 176.099 176.300 0.043 0.000 1.174 600 D CA 0.539 54.558 54.000 0.032 0.000 0.829 600 D CB 0.647 41.460 40.800 0.023 0.000 0.993 600 D HN 0.492 nan 8.370 nan 0.000 0.497 601 G N -1.919 106.923 108.800 0.070 0.000 2.515 601 G HA2 0.231 4.189 3.960 -0.003 0.000 0.686 601 G HA3 0.231 4.189 3.960 -0.003 0.000 0.686 601 G C 0.493 175.489 174.900 0.160 0.000 1.274 601 G CA -0.401 44.725 45.100 0.043 0.000 0.874 601 G HN 0.279 nan 8.290 nan 0.000 0.631 602 G N -0.957 107.842 108.800 -0.001 0.000 2.728 602 G HA2 0.428 4.386 3.960 -0.003 0.000 0.223 602 G HA3 0.428 4.386 3.960 -0.003 0.000 0.223 602 G C 1.359 176.339 174.900 0.134 0.000 1.379 602 G CA 1.068 46.166 45.100 -0.004 0.000 0.870 602 G HN 0.536 nan 8.290 nan 0.000 0.591 603 F N 2.142 122.059 119.950 -0.054 0.000 2.365 603 F HA 0.102 4.627 4.527 -0.003 0.000 0.300 603 F C 2.540 178.327 175.800 -0.023 0.000 1.090 603 F CA 1.221 59.183 58.000 -0.063 0.000 1.408 603 F CB -0.714 38.203 39.000 -0.138 0.000 1.060 603 F HN 0.267 nan 8.300 nan 0.000 0.534 604 T N -2.636 112.011 114.554 0.154 0.000 3.296 604 T HA 0.662 5.010 4.350 -0.003 0.000 0.285 604 T C 0.461 175.203 174.700 0.070 0.000 1.014 604 T CA -0.180 61.977 62.100 0.094 0.000 0.920 604 T CB -0.559 68.343 68.868 0.057 0.000 1.143 604 T HN 0.113 nan 8.240 nan 0.000 0.522 605 A N 1.711 124.587 122.820 0.093 0.000 2.531 605 A HA 0.328 4.646 4.320 -0.003 0.000 0.236 605 A C 1.378 178.998 177.584 0.061 0.000 1.062 605 A CA -0.379 51.707 52.037 0.082 0.000 0.760 605 A CB 0.056 19.128 19.000 0.120 0.000 0.995 605 A HN 0.390 nan 8.150 nan 0.000 0.501 606 N N 0.832 119.557 118.700 0.041 0.000 2.223 606 N HA -0.074 4.664 4.740 -0.003 0.000 0.185 606 N C -0.222 175.307 175.510 0.032 0.000 1.016 606 N CA 0.962 54.031 53.050 0.031 0.000 0.863 606 N CB -0.083 38.416 38.487 0.020 0.000 0.983 606 N HN 0.651 nan 8.380 nan 0.000 0.429 607 D N 0.629 121.049 120.400 0.034 0.000 2.339 607 D HA 0.007 4.645 4.640 -0.003 0.000 0.256 607 D C 1.206 177.533 176.300 0.045 0.000 1.214 607 D CA -0.006 54.012 54.000 0.029 0.000 0.877 607 D CB 1.288 42.099 40.800 0.018 0.000 1.111 607 D HN 0.129 nan 8.370 nan 0.000 0.478 608 R N 2.468 122.991 120.500 0.038 0.000 2.091 608 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 608 R C 1.206 177.539 176.300 0.055 0.000 1.136 608 R CA 1.686 57.813 56.100 0.044 0.000 0.959 608 R CB 0.161 30.479 30.300 0.030 0.000 0.856 608 R HN 0.430 nan 8.270 nan 0.000 0.437 609 D N -0.372 120.055 120.400 0.044 0.000 2.178 609 D HA -0.126 4.512 4.640 -0.003 0.000 0.201 609 D C 1.825 178.181 176.300 0.093 0.000 0.980 609 D CA 0.951 54.983 54.000 0.052 0.000 0.842 609 D CB -0.429 40.383 40.800 0.019 0.000 0.948 609 D HN 0.177 nan 8.370 nan 0.000 0.472 610 V N 0.661 120.628 119.914 0.089 0.000 2.453 610 V HA -0.149 3.969 4.120 -0.003 0.000 0.247 610 V C 2.626 178.872 176.094 0.254 0.000 1.048 610 V CA 1.574 63.965 62.300 0.153 0.000 1.049 610 V CB -0.544 31.335 31.823 0.094 0.000 0.672 610 V HN 0.149 nan 8.190 nan 0.000 0.457 611 R N -0.031 120.581 120.500 0.188 0.000 2.120 611 R HA -0.109 4.229 4.340 -0.003 0.000 0.234 611 R C 2.500 178.901 176.300 0.169 0.000 1.123 611 R CA 1.260 57.478 56.100 0.196 0.000 0.975 611 R CB -0.327 30.050 30.300 0.128 0.000 0.866 611 R HN 0.489 nan 8.270 nan 0.000 0.446 612 R N -0.495 120.086 120.500 0.135 0.000 2.073 612 R HA -0.136 4.202 4.340 -0.003 0.000 0.229 612 R C 2.104 178.485 176.300 0.134 0.000 1.120 612 R CA 1.320 57.478 56.100 0.097 0.000 0.967 612 R CB -0.386 29.960 30.300 0.077 0.000 0.862 612 R HN 0.226 nan 8.270 nan 0.000 0.436 613 Y N 1.403 121.753 120.300 0.082 0.000 2.181 613 Y HA -0.211 4.336 4.550 -0.004 0.000 0.288 613 Y C 2.213 178.224 175.900 0.185 0.000 1.146 613 Y CA 1.231 59.392 58.100 0.101 0.000 1.164 613 Y CB -0.349 38.156 38.460 0.075 0.000 0.982 613 Y HN 0.052 nan 8.280 nan 0.000 0.515 614 A N 0.241 123.214 122.820 0.255 0.000 1.902 614 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 614 A C 2.333 180.000 177.584 0.137 0.000 1.181 614 A CA 1.861 54.029 52.037 0.218 0.000 0.623 614 A CB -1.130 18.070 19.000 0.334 0.000 0.818 614 A HN 0.556 nan 8.150 nan 0.000 0.443 615 L N -1.150 120.144 121.223 0.117 0.000 2.056 615 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 615 L C 2.899 179.715 176.870 -0.090 0.000 1.078 615 L CA 0.984 55.817 54.840 -0.011 0.000 0.749 615 L CB -0.392 41.603 42.059 -0.107 0.000 0.901 615 L HN 0.284 nan 8.230 nan 0.000 0.433 616 R N 0.158 120.591 120.500 -0.113 0.000 2.081 616 R HA -0.170 4.168 4.340 -0.003 0.000 0.235 616 R C 2.157 178.346 176.300 -0.185 0.000 1.131 616 R CA 1.184 57.193 56.100 -0.152 0.000 0.960 616 R CB -0.506 29.723 30.300 -0.118 0.000 0.856 616 R HN 0.331 nan 8.270 nan 0.000 0.436 617 K N 0.147 120.384 120.400 -0.271 0.000 2.032 617 K HA -0.120 4.198 4.320 -0.003 0.000 0.209 617 K C 1.879 178.426 176.600 -0.088 0.000 1.048 617 K CA 1.973 58.123 56.287 -0.227 0.000 0.927 617 K CB -0.010 32.309 32.500 -0.303 0.000 0.712 617 K HN 0.093 nan 8.250 nan 0.000 0.441 618 T N 1.430 115.959 114.554 -0.041 0.000 2.708 618 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 618 T C 1.854 176.511 174.700 -0.071 0.000 1.037 618 T CA 1.543 63.662 62.100 0.032 0.000 1.146 618 T CB -0.188 68.761 68.868 0.135 0.000 0.865 618 T HN 0.181 nan 8.240 nan 0.000 0.435 619 I N 0.638 121.114 120.570 -0.158 0.000 2.208 619 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 619 I C 2.820 178.843 176.117 -0.156 0.000 1.097 619 I CA 1.258 62.387 61.300 -0.284 0.000 1.363 619 I CB -0.299 37.394 38.000 -0.513 0.000 1.051 619 I HN 0.112 nan 8.210 nan 0.000 0.413 620 R N 0.965 121.405 120.500 -0.099 0.000 2.105 620 R HA -0.229 4.109 4.340 -0.003 0.000 0.239 620 R C 2.004 178.325 176.300 0.035 0.000 1.135 620 R CA 2.036 58.123 56.100 -0.022 0.000 0.967 620 R CB -0.216 30.065 30.300 -0.031 0.000 0.861 620 R HN 0.269 nan 8.270 nan 0.000 0.442 621 N N -0.293 118.437 118.700 0.050 0.000 2.416 621 N HA 0.031 4.769 4.740 -0.003 0.000 0.177 621 N C 1.429 177.003 175.510 0.108 0.000 1.036 621 N CA 0.598 53.736 53.050 0.147 0.000 0.901 621 N CB 0.104 38.731 38.487 0.233 0.000 0.976 621 N HN 0.213 nan 8.380 nan 0.000 0.444 622 I N 0.512 121.012 120.570 -0.117 0.000 2.208 622 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 622 I C 1.330 177.400 176.117 -0.078 0.000 1.097 622 I CA 1.122 62.267 61.300 -0.259 0.000 1.363 622 I CB -0.200 37.643 38.000 -0.261 0.000 1.051 622 I HN 0.152 nan 8.210 nan 0.000 0.413 623 D N 0.524 120.956 120.400 0.053 0.000 2.117 623 D HA -0.187 4.451 4.640 -0.003 0.000 0.197 623 D C 1.997 178.318 176.300 0.034 0.000 0.987 623 D CA 1.163 55.204 54.000 0.068 0.000 0.829 623 D CB -0.335 40.575 40.800 0.184 0.000 0.961 623 D HN 0.198 nan 8.370 nan 0.000 0.460 624 L N 0.908 122.193 121.223 0.103 0.000 2.056 624 L HA -0.008 4.330 4.340 -0.003 0.000 0.207 624 L C 2.142 179.135 176.870 0.205 0.000 1.078 624 L CA 1.645 56.581 54.840 0.161 0.000 0.749 624 L CB -0.831 41.361 42.059 0.223 0.000 0.901 624 L HN -0.029 nan 8.230 nan 0.000 0.433 625 A N -0.890 122.064 122.820 0.222 0.000 1.892 625 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 625 A C 2.287 179.913 177.584 0.069 0.000 1.188 625 A CA 2.314 54.476 52.037 0.208 0.000 0.631 625 A CB -1.264 17.861 19.000 0.209 0.000 0.822 625 A HN 0.310 nan 8.150 nan 0.000 0.447 626 V N 0.088 119.946 119.914 -0.094 0.000 2.287 626 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 626 V C 2.420 178.459 176.094 -0.092 0.000 1.053 626 V CA 2.398 64.569 62.300 -0.215 0.000 1.027 626 V CB -0.910 30.521 31.823 -0.654 0.000 0.646 626 V HN 0.660 nan 8.190 nan 0.000 0.447 627 E N -0.257 119.923 120.200 -0.033 0.000 2.118 627 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 627 E C 1.852 178.484 176.600 0.054 0.000 0.992 627 E CA 1.003 57.417 56.400 0.024 0.000 0.804 627 E CB -0.126 29.608 29.700 0.055 0.000 0.741 627 E HN 0.319 nan 8.360 nan 0.000 0.458 628 L N -0.781 120.504 121.223 0.103 0.000 2.554 628 L HA 0.124 4.462 4.340 -0.003 0.000 0.226 628 L C 1.458 178.384 176.870 0.093 0.000 1.137 628 L CA 1.275 56.193 54.840 0.130 0.000 0.863 628 L CB -0.371 41.843 42.059 0.259 0.000 0.985 628 L HN 0.286 nan 8.230 nan 0.000 0.451 629 G N -1.093 107.741 108.800 0.056 0.000 2.134 629 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.209 629 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.209 629 G C 0.523 175.440 174.900 0.028 0.000 0.993 629 G CA 0.037 45.154 45.100 0.027 0.000 0.669 629 G HN 0.624 nan 8.290 nan 0.000 0.519 630 A N -0.513 122.332 122.820 0.041 0.000 2.440 630 A HA 0.716 5.034 4.320 -0.003 0.000 0.251 630 A C 1.093 178.663 177.584 -0.023 0.000 1.089 630 A CA 0.971 53.022 52.037 0.022 0.000 0.779 630 A CB 0.475 19.491 19.000 0.027 0.000 1.022 630 A HN 0.309 nan 8.150 nan 0.000 0.492 631 K N 0.308 120.689 120.400 -0.032 0.000 2.354 631 K HA 0.166 4.484 4.320 -0.003 0.000 0.194 631 K C -0.109 176.441 176.600 -0.083 0.000 1.045 631 K CA 0.836 57.085 56.287 -0.064 0.000 1.026 631 K CB 0.725 33.188 32.500 -0.061 0.000 0.866 631 K HN 0.639 nan 8.250 nan 0.000 0.530 632 T N -0.172 114.342 114.554 -0.066 0.000 2.876 632 T HA 0.352 4.700 4.350 -0.003 0.000 0.289 632 T C -1.706 172.945 174.700 -0.082 0.000 1.014 632 T CA -0.575 61.486 62.100 -0.064 0.000 0.986 632 T CB 1.291 70.133 68.868 -0.044 0.000 1.021 632 T HN -0.024 nan 8.240 nan 0.000 0.458 633 Y N 2.504 122.713 120.300 -0.151 0.000 2.338 633 Y HA 0.565 5.113 4.550 -0.003 0.000 0.328 633 Y C -0.657 175.299 175.900 0.092 0.000 0.965 633 Y CA -0.737 57.305 58.100 -0.097 0.000 1.208 633 Y CB 0.877 39.233 38.460 -0.174 0.000 1.132 633 Y HN 0.432 nan 8.280 nan 0.000 0.469 634 V N 5.132 124.876 119.914 -0.283 0.000 2.607 634 V HA 0.719 4.837 4.120 -0.003 0.000 0.289 634 V C -0.164 175.988 176.094 0.096 0.000 1.053 634 V CA -0.309 61.965 62.300 -0.043 0.000 0.996 634 V CB 1.304 33.029 31.823 -0.164 0.000 0.995 634 V HN 0.852 nan 8.190 nan 0.000 0.476 635 A N 4.722 127.729 122.820 0.312 0.000 2.340 635 A HA 0.565 4.883 4.320 -0.003 0.000 0.297 635 A C -1.412 176.373 177.584 0.333 0.000 1.195 635 A CA -0.479 51.778 52.037 0.367 0.000 0.769 635 A CB 0.541 19.925 19.000 0.640 0.000 1.163 635 A HN 0.918 nan 8.150 nan 0.000 0.472 636 W N 3.601 124.949 121.300 0.080 0.000 2.278 636 W HA 0.552 5.210 4.660 -0.004 0.000 0.317 636 W C 0.468 176.981 176.519 -0.011 0.000 1.030 636 W CA -0.975 56.393 57.345 0.038 0.000 1.334 636 W CB 1.181 30.640 29.460 -0.003 0.000 1.215 636 W HN 0.762 nan 8.180 nan 0.000 0.405 637 G N 3.878 112.422 108.800 -0.426 0.000 3.316 637 G HA2 0.257 4.215 3.960 -0.003 0.000 0.255 637 G HA3 0.257 4.215 3.960 -0.003 0.000 0.255 637 G C 0.982 175.317 174.900 -0.942 0.000 0.880 637 G CA 0.055 44.816 45.100 -0.565 0.000 1.956 637 G HN 0.847 nan 8.290 nan 0.000 0.634 638 G N 1.003 108.735 108.800 -1.780 0.000 2.470 638 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.220 638 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.220 638 G C 1.687 176.163 174.900 -0.708 0.000 1.121 638 G CA 0.061 44.101 45.100 -1.767 0.000 0.766 638 G HN 0.425 nan 8.290 nan 0.000 0.553 639 R N 0.450 120.658 120.500 -0.487 0.000 2.334 639 R HA 0.117 4.455 4.340 -0.003 0.000 0.216 639 R C -0.244 175.951 176.300 -0.175 0.000 0.905 639 R CA 0.044 56.008 56.100 -0.226 0.000 1.064 639 R CB 0.350 30.594 30.300 -0.094 0.000 1.046 639 R HN 0.293 nan 8.270 nan 0.000 0.508 640 E N 1.325 121.387 120.200 -0.230 0.000 2.052 640 E HA 0.441 4.789 4.350 -0.003 0.000 0.283 640 E C 0.616 177.140 176.600 -0.126 0.000 1.071 640 E CA -0.105 56.205 56.400 -0.149 0.000 0.851 640 E CB 1.119 30.727 29.700 -0.153 0.000 1.066 640 E HN 0.329 nan 8.360 nan 0.000 0.396 641 G N 0.923 109.674 108.800 -0.082 0.000 2.398 641 G HA2 0.536 4.494 3.960 -0.003 0.000 0.251 641 G HA3 0.536 4.494 3.960 -0.003 0.000 0.251 641 G C -1.580 173.292 174.900 -0.045 0.000 1.277 641 G CA -0.048 45.010 45.100 -0.070 0.000 0.927 641 G HN 0.685 nan 8.290 nan 0.000 0.477 642 A N -1.695 121.101 122.820 -0.040 0.000 2.597 642 A HA 0.778 5.096 4.320 -0.003 0.000 0.292 642 A C -0.336 177.235 177.584 -0.022 0.000 1.057 642 A CA 0.309 52.330 52.037 -0.026 0.000 0.674 642 A CB 1.300 20.289 19.000 -0.019 0.000 1.278 642 A HN 0.625 nan 8.150 nan 0.000 0.416 643 E N 0.025 120.216 120.200 -0.015 0.000 2.447 643 E HA 0.206 4.554 4.350 -0.003 0.000 0.204 643 E C 0.375 176.971 176.600 -0.008 0.000 0.977 643 E CA 1.085 57.479 56.400 -0.011 0.000 0.950 643 E CB 0.752 30.447 29.700 -0.009 0.000 0.975 643 E HN 0.739 nan 8.360 nan 0.000 0.496 644 S N -1.806 113.890 115.700 -0.007 0.000 2.570 644 S HA 0.617 5.085 4.470 -0.003 0.000 0.286 644 S C 1.150 175.747 174.600 -0.004 0.000 1.099 644 S CA -0.534 57.664 58.200 -0.005 0.000 0.913 644 S CB 1.561 64.759 63.200 -0.003 0.000 1.085 644 S HN 0.034 nan 8.310 nan 0.000 0.480 645 G N 0.750 109.549 108.800 -0.002 0.000 2.418 645 G HA2 0.086 4.044 3.960 -0.003 0.000 0.217 645 G HA3 0.086 4.044 3.960 -0.003 0.000 0.217 645 G C 1.199 176.099 174.900 0.001 0.000 1.158 645 G CA 0.671 45.770 45.100 -0.001 0.000 0.771 645 G HN 1.183 nan 8.290 nan 0.000 0.545 646 A N 0.403 123.223 122.820 0.001 0.000 2.251 646 A HA 0.637 4.955 4.320 -0.003 0.000 0.209 646 A C 2.433 180.018 177.584 0.002 0.000 1.187 646 A CA 1.260 53.298 52.037 0.002 0.000 0.823 646 A CB -0.195 18.806 19.000 0.002 0.000 0.846 646 A HN 0.574 nan 8.150 nan 0.000 0.486 647 A N -0.946 121.874 122.820 0.000 0.000 2.066 647 A HA 0.171 4.489 4.320 -0.003 0.000 0.218 647 A C 1.049 178.634 177.584 0.001 0.000 1.157 647 A CA 1.258 53.294 52.037 -0.000 0.000 0.670 647 A CB -0.037 18.961 19.000 -0.003 0.000 0.804 647 A HN 0.232 nan 8.150 nan 0.000 0.453 648 K N 0.735 121.136 120.400 0.001 0.000 2.565 648 K HA 0.248 4.566 4.320 -0.003 0.000 0.249 648 K C -1.868 174.735 176.600 0.006 0.000 0.958 648 K CA -0.577 55.711 56.287 0.003 0.000 0.806 648 K CB 1.129 33.627 32.500 -0.003 0.000 1.194 648 K HN 0.091 nan 8.250 nan 0.000 0.434 649 D N 4.358 124.764 120.400 0.010 0.000 2.336 649 D HA 0.059 4.697 4.640 -0.003 0.000 0.249 649 D C 0.531 176.840 176.300 0.016 0.000 1.213 649 D CA -0.007 54.001 54.000 0.013 0.000 0.870 649 D CB 1.290 42.099 40.800 0.015 0.000 1.076 649 D HN 0.328 nan 8.370 nan 0.000 0.483 650 V N 5.638 125.561 119.914 0.015 0.000 2.667 650 V HA -0.141 3.977 4.120 -0.003 0.000 0.252 650 V C 2.516 178.629 176.094 0.031 0.000 1.065 650 V CA 1.166 63.476 62.300 0.017 0.000 1.083 650 V CB -0.339 31.491 31.823 0.012 0.000 0.692 650 V HN 0.541 nan 8.190 nan 0.000 0.468 651 R N -0.332 120.188 120.500 0.033 0.000 2.092 651 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 651 R C 2.206 178.533 176.300 0.045 0.000 1.119 651 R CA 1.331 57.456 56.100 0.042 0.000 0.970 651 R CB -0.453 29.867 30.300 0.034 0.000 0.864 651 R HN 0.406 nan 8.270 nan 0.000 0.440 652 V N 0.896 120.832 119.914 0.036 0.000 2.453 652 V HA -0.151 3.967 4.120 -0.003 0.000 0.247 652 V C 2.415 178.536 176.094 0.045 0.000 1.048 652 V CA 1.747 64.069 62.300 0.037 0.000 1.049 652 V CB -0.537 31.302 31.823 0.028 0.000 0.672 652 V HN 0.360 nan 8.190 nan 0.000 0.457 653 A N -0.140 122.705 122.820 0.041 0.000 1.933 653 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 653 A C 2.197 179.821 177.584 0.066 0.000 1.175 653 A CA 1.595 53.658 52.037 0.044 0.000 0.628 653 A CB -0.474 18.540 19.000 0.023 0.000 0.814 653 A HN 0.505 nan 8.150 nan 0.000 0.444 654 L N -0.648 120.622 121.223 0.078 0.000 2.156 654 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 654 L C 1.911 178.895 176.870 0.191 0.000 1.095 654 L CA 1.024 55.950 54.840 0.144 0.000 0.770 654 L CB -0.548 41.602 42.059 0.153 0.000 0.914 654 L HN 0.296 nan 8.230 nan 0.000 0.439 655 D N 0.002 120.471 120.400 0.116 0.000 2.097 655 D HA -0.141 4.497 4.640 -0.003 0.000 0.195 655 D C 2.323 178.674 176.300 0.085 0.000 0.989 655 D CA 0.939 54.992 54.000 0.087 0.000 0.827 655 D CB -0.112 40.719 40.800 0.052 0.000 0.966 655 D HN 0.125 nan 8.370 nan 0.000 0.456 656 R N 0.013 120.559 120.500 0.077 0.000 2.120 656 R HA -0.045 4.293 4.340 -0.003 0.000 0.234 656 R C 2.163 178.518 176.300 0.090 0.000 1.123 656 R CA 0.461 56.599 56.100 0.064 0.000 0.975 656 R CB -0.619 29.718 30.300 0.062 0.000 0.866 656 R HN 0.275 nan 8.270 nan 0.000 0.446 657 M N 1.060 120.761 119.600 0.168 0.000 2.156 657 M HA -0.080 4.398 4.480 -0.003 0.000 0.264 657 M C 2.172 178.743 176.300 0.452 0.000 1.067 657 M CA 1.636 57.101 55.300 0.275 0.000 1.131 657 M CB -0.086 32.632 32.600 0.198 0.000 1.368 657 M HN -0.065 nan 8.290 nan 0.000 0.416 658 K N -0.148 120.511 120.400 0.431 0.000 2.026 658 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 658 K C 2.037 178.679 176.600 0.071 0.000 1.048 658 K CA 1.950 58.367 56.287 0.216 0.000 0.929 658 K CB -0.381 32.141 32.500 0.036 0.000 0.713 658 K HN 0.530 nan 8.250 nan 0.000 0.439 659 E N -0.103 120.117 120.200 0.033 0.000 2.097 659 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 659 E C 1.761 178.291 176.600 -0.116 0.000 1.000 659 E CA 1.326 57.706 56.400 -0.033 0.000 0.804 659 E CB -0.167 29.516 29.700 -0.029 0.000 0.740 659 E HN 0.477 nan 8.360 nan 0.000 0.454 660 A N -0.006 122.682 122.820 -0.220 0.000 1.898 660 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 660 A C 1.863 179.087 177.584 -0.599 0.000 1.181 660 A CA 1.093 52.786 52.037 -0.573 0.000 0.620 660 A CB -0.696 17.633 19.000 -1.119 0.000 0.819 660 A HN 0.323 nan 8.150 nan 0.000 0.442 661 F N 0.473 120.255 119.950 -0.280 0.000 2.259 661 F HA -0.071 4.454 4.527 -0.004 0.000 0.298 661 F C 2.013 177.722 175.800 -0.151 0.000 1.088 661 F CA 1.336 59.195 58.000 -0.235 0.000 1.358 661 F CB -0.214 38.662 39.000 -0.208 0.000 1.040 661 F HN 0.186 nan 8.300 nan 0.000 0.505 662 D N 0.262 120.674 120.400 0.020 0.000 2.097 662 D HA -0.144 4.494 4.640 -0.003 0.000 0.195 662 D C 2.461 178.778 176.300 0.030 0.000 0.989 662 D CA 1.198 55.215 54.000 0.029 0.000 0.827 662 D CB -0.507 40.283 40.800 -0.015 0.000 0.966 662 D HN 0.212 nan 8.370 nan 0.000 0.456 663 L N 0.234 121.433 121.223 -0.039 0.000 2.083 663 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 663 L C 2.543 179.419 176.870 0.011 0.000 1.083 663 L CA 0.604 55.426 54.840 -0.030 0.000 0.752 663 L CB -0.347 41.656 42.059 -0.094 0.000 0.899 663 L HN 0.049 nan 8.230 nan 0.000 0.433 664 L N -0.529 120.659 121.223 -0.058 0.000 2.093 664 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 664 L C 2.647 179.652 176.870 0.225 0.000 1.085 664 L CA 1.270 56.131 54.840 0.035 0.000 0.755 664 L CB -1.061 40.871 42.059 -0.212 0.000 0.904 664 L HN 0.319 nan 8.230 nan 0.000 0.435 665 G N -0.668 108.253 108.800 0.201 0.000 2.408 665 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 665 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 665 G C 1.464 176.482 174.900 0.196 0.000 1.150 665 G CA 0.523 45.798 45.100 0.291 0.000 0.776 665 G HN 0.398 nan 8.290 nan 0.000 0.542 666 E N -0.648 119.639 120.200 0.144 0.000 2.077 666 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 666 E C 2.038 178.686 176.600 0.081 0.000 0.989 666 E CA 0.916 57.371 56.400 0.091 0.000 0.800 666 E CB -0.285 29.459 29.700 0.072 0.000 0.746 666 E HN 0.506 nan 8.360 nan 0.000 0.452 667 Y N 1.065 121.383 120.300 0.031 0.000 2.145 667 Y HA -0.221 4.327 4.550 -0.003 0.000 0.286 667 Y C 2.193 178.087 175.900 -0.010 0.000 1.145 667 Y CA 1.987 60.090 58.100 0.006 0.000 1.148 667 Y CB -0.423 38.053 38.460 0.025 0.000 0.981 667 Y HN 0.057 nan 8.280 nan 0.000 0.507 668 V N -3.365 116.568 119.914 0.032 0.000 2.667 668 V HA -0.144 3.974 4.120 -0.003 0.000 0.252 668 V C 1.967 177.970 176.094 -0.152 0.000 1.065 668 V CA 2.200 64.468 62.300 -0.054 0.000 1.083 668 V CB -1.357 30.613 31.823 0.246 0.000 0.692 668 V HN 0.422 nan 8.190 nan 0.000 0.468 669 T N 1.831 116.345 114.554 -0.067 0.000 2.777 669 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 669 T C 2.193 176.801 174.700 -0.153 0.000 1.040 669 T CA 2.245 64.303 62.100 -0.071 0.000 1.141 669 T CB -0.429 68.437 68.868 -0.004 0.000 0.868 669 T HN 0.889 nan 8.240 nan 0.000 0.444 670 S N 1.531 117.109 115.700 -0.202 0.000 2.382 670 S HA -0.126 4.342 4.470 -0.003 0.000 0.228 670 S C 1.945 176.348 174.600 -0.328 0.000 1.027 670 S CA 0.697 58.765 58.200 -0.221 0.000 0.991 670 S CB -0.395 62.687 63.200 -0.198 0.000 0.823 670 S HN 0.344 nan 8.310 nan 0.000 0.469 671 Q N 0.972 120.435 119.800 -0.562 0.000 2.436 671 Q HA 0.161 4.499 4.340 -0.003 0.000 0.209 671 Q C 1.527 177.221 176.000 -0.510 0.000 0.965 671 Q CA 0.743 56.108 55.803 -0.732 0.000 0.910 671 Q CB -0.786 27.022 28.738 -1.550 0.000 0.980 671 Q HN 0.863 nan 8.270 nan 0.000 0.491 672 G N 1.113 109.728 108.800 -0.308 0.000 2.249 672 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.273 672 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.273 672 G C -0.520 174.367 174.900 -0.022 0.000 1.036 672 G CA -0.004 45.014 45.100 -0.136 0.000 0.824 672 G HN 0.189 nan 8.290 nan 0.000 0.504 673 Y N 0.072 120.316 120.300 -0.093 0.000 2.359 673 Y HA 0.432 4.980 4.550 -0.003 0.000 0.330 673 Y C 0.727 176.580 175.900 -0.079 0.000 1.143 673 Y CA -1.495 56.556 58.100 -0.081 0.000 1.318 673 Y CB 1.138 39.545 38.460 -0.088 0.000 1.234 673 Y HN 0.186 nan 8.280 nan 0.000 0.522 674 D N 1.629 122.078 120.400 0.082 0.000 2.499 674 D HA 0.226 4.864 4.640 -0.003 0.000 0.225 674 D C -0.845 175.418 176.300 -0.062 0.000 1.124 674 D CA 0.120 54.115 54.000 -0.008 0.000 0.938 674 D CB 0.216 41.003 40.800 -0.021 0.000 1.014 674 D HN 0.487 nan 8.370 nan 0.000 0.517 675 T N 2.303 116.800 114.554 -0.095 0.000 2.982 675 T HA 0.509 4.857 4.350 -0.003 0.000 0.321 675 T C -1.202 173.341 174.700 -0.262 0.000 1.229 675 T CA -0.908 61.085 62.100 -0.178 0.000 1.044 675 T CB 0.831 69.575 68.868 -0.206 0.000 1.184 675 T HN 0.403 nan 8.240 nan 0.000 0.477 676 R N 2.420 122.757 120.500 -0.273 0.000 2.892 676 R HA 0.696 5.034 4.340 -0.003 0.000 0.265 676 R C -1.386 174.781 176.300 -0.221 0.000 1.025 676 R CA -0.753 55.204 56.100 -0.238 0.000 0.982 676 R CB 1.032 31.252 30.300 -0.134 0.000 1.185 676 R HN 0.404 nan 8.270 nan 0.000 0.484 677 F N 0.106 120.162 119.950 0.176 0.000 2.399 677 F HA 0.634 5.159 4.527 -0.004 0.000 0.334 677 F C 0.263 176.267 175.800 0.340 0.000 1.097 677 F CA -0.634 57.539 58.000 0.288 0.000 1.076 677 F CB 2.101 41.301 39.000 0.333 0.000 1.162 677 F HN 0.735 nan 8.300 nan 0.000 0.495 678 A N 4.131 127.237 122.820 0.476 0.000 2.357 678 A HA 0.685 5.003 4.320 -0.003 0.000 0.295 678 A C -0.735 177.014 177.584 0.275 0.000 1.121 678 A CA -0.589 51.633 52.037 0.308 0.000 0.742 678 A CB 0.387 19.549 19.000 0.270 0.000 1.181 678 A HN 0.733 nan 8.150 nan 0.000 0.454 679 I N 1.771 122.459 120.570 0.197 0.000 2.496 679 I HA 0.137 4.304 4.170 -0.003 0.000 0.285 679 I C 0.665 176.893 176.117 0.185 0.000 1.080 679 I CA 0.193 61.595 61.300 0.171 0.000 1.404 679 I CB 1.139 39.157 38.000 0.030 0.000 1.403 679 I HN 0.732 nan 8.210 nan 0.000 0.539 680 E N 8.833 129.183 120.200 0.250 0.000 2.035 680 E HA 0.328 4.676 4.350 -0.003 0.000 0.271 680 E C -2.376 174.442 176.600 0.364 0.000 0.953 680 E CA -2.048 54.529 56.400 0.296 0.000 0.777 680 E CB 1.009 30.906 29.700 0.328 0.000 1.104 680 E HN 0.256 nan 8.360 nan 0.000 0.408 681 P HA 0.185 nan 4.420 nan 0.000 0.274 681 P C -1.250 176.251 177.300 0.334 0.000 1.231 681 P CA -0.300 62.950 63.100 0.249 0.000 0.790 681 P CB 0.812 32.622 31.700 0.184 0.000 0.951 682 K N 2.631 123.136 120.400 0.174 0.000 2.561 682 K HA 0.275 4.593 4.320 -0.003 0.000 0.254 682 K C -2.382 174.197 176.600 -0.036 0.000 0.942 682 K CA -1.692 54.588 56.287 -0.011 0.000 0.818 682 K CB 2.220 34.675 32.500 -0.075 0.000 1.306 682 K HN 0.093 nan 8.250 nan 0.000 0.435 683 P HA -0.099 nan 4.420 nan 0.000 0.218 683 P C -0.633 176.630 177.300 -0.062 0.000 1.152 683 P CA 0.941 64.005 63.100 -0.059 0.000 0.826 683 P CB 0.081 31.760 31.700 -0.035 0.000 0.790 684 N N -1.444 117.223 118.700 -0.055 0.000 3.116 684 N HA 0.089 4.827 4.740 -0.003 0.000 0.244 684 N C -1.318 174.180 175.510 -0.020 0.000 1.485 684 N CA -0.548 52.480 53.050 -0.037 0.000 0.884 684 N CB 1.406 39.880 38.487 -0.021 0.000 1.415 684 N HN -0.102 nan 8.380 nan 0.000 0.524 685 E N 0.007 120.208 120.200 0.001 0.000 7.387 685 E HA -0.095 4.253 4.350 -0.003 0.000 0.318 685 E C -2.174 174.472 176.600 0.077 0.000 0.824 685 E CA -0.096 56.323 56.400 0.032 0.000 1.347 685 E CB 0.158 29.884 29.700 0.044 0.000 0.927 685 E HN 0.588 nan 8.360 nan 0.000 0.269 686 P HA 0.038 nan 4.420 nan 0.000 0.255 686 P C 0.043 177.339 177.300 -0.007 0.000 1.248 686 P CA 0.284 63.401 63.100 0.027 0.000 0.807 686 P CB 0.317 32.042 31.700 0.042 0.000 1.150 687 R N -0.265 120.214 120.500 -0.034 0.000 2.532 687 R HA 0.397 4.735 4.340 -0.003 0.000 0.272 687 R C 1.902 178.186 176.300 -0.027 0.000 1.032 687 R CA -0.159 55.917 56.100 -0.039 0.000 1.089 687 R CB -0.655 29.606 30.300 -0.066 0.000 1.098 687 R HN -0.049 nan 8.270 nan 0.000 0.526 688 G N 0.462 109.248 108.800 -0.022 0.000 2.440 688 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.218 688 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.218 688 G C -0.043 174.843 174.900 -0.023 0.000 1.154 688 G CA 0.935 46.026 45.100 -0.015 0.000 0.767 688 G HN 0.483 nan 8.290 nan 0.000 0.552 689 D N -0.813 119.565 120.400 -0.036 0.000 2.964 689 D HA 0.440 5.077 4.640 -0.003 0.000 0.234 689 D C -0.785 175.473 176.300 -0.070 0.000 1.223 689 D CA -0.403 53.567 54.000 -0.050 0.000 0.889 689 D CB 2.387 43.159 40.800 -0.047 0.000 1.609 689 D HN 0.005 nan 8.370 nan 0.000 0.523 690 I N 1.856 122.373 120.570 -0.088 0.000 2.498 690 I HA 0.279 4.447 4.170 -0.003 0.000 0.301 690 I C 0.424 176.467 176.117 -0.124 0.000 0.984 690 I CA -0.806 60.425 61.300 -0.115 0.000 1.204 690 I CB 1.563 39.488 38.000 -0.125 0.000 1.362 690 I HN 0.118 nan 8.210 nan 0.000 0.471 691 L N 6.196 127.341 121.223 -0.130 0.000 2.426 691 L HA 0.216 4.554 4.340 -0.003 0.000 0.271 691 L C 0.161 176.940 176.870 -0.152 0.000 1.169 691 L CA -0.569 54.191 54.840 -0.133 0.000 0.836 691 L CB 0.213 42.198 42.059 -0.123 0.000 1.112 691 L HN 0.541 nan 8.230 nan 0.000 0.465 692 L N 2.594 123.726 121.223 -0.151 0.000 3.664 692 L HA -0.165 4.173 4.340 -0.003 0.000 0.560 692 L C -1.632 175.177 176.870 -0.102 0.000 1.285 692 L CA -0.479 54.298 54.840 -0.105 0.000 0.864 692 L CB -1.098 40.873 42.059 -0.147 0.000 1.512 692 L HN 0.613 nan 8.230 nan 0.000 0.853 693 P HA -0.054 nan 4.420 nan 0.000 0.229 693 P C 0.746 178.015 177.300 -0.052 0.000 1.160 693 P CA 1.584 64.574 63.100 -0.183 0.000 0.777 693 P CB 0.316 31.847 31.700 -0.282 0.000 0.814 694 T N -5.302 109.274 114.554 0.037 0.000 2.838 694 T HA 0.342 4.690 4.350 -0.003 0.000 0.292 694 T C 1.044 175.864 174.700 0.201 0.000 1.113 694 T CA -0.671 61.532 62.100 0.170 0.000 1.008 694 T CB 1.400 70.407 68.868 0.232 0.000 1.259 694 T HN -0.296 nan 8.240 nan 0.000 0.520 695 V N 1.514 121.531 119.914 0.172 0.000 2.278 695 V HA -0.115 4.003 4.120 -0.003 0.000 0.251 695 V C 2.848 179.006 176.094 0.107 0.000 1.062 695 V CA 2.954 65.329 62.300 0.125 0.000 1.038 695 V CB -1.345 30.529 31.823 0.086 0.000 0.646 695 V HN 1.104 nan 8.190 nan 0.000 0.447 696 G N -1.673 107.190 108.800 0.104 0.000 2.418 696 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 696 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 696 G C 1.264 176.164 174.900 0.001 0.000 1.158 696 G CA 1.163 46.279 45.100 0.027 0.000 0.771 696 G HN 0.651 nan 8.290 nan 0.000 0.545 697 H N 0.699 119.794 119.070 0.042 0.000 2.387 697 H HA 0.188 4.742 4.556 -0.003 0.000 0.299 697 H C 2.805 178.165 175.328 0.053 0.000 1.090 697 H CA 1.299 57.371 56.048 0.041 0.000 1.332 697 H CB -0.145 29.628 29.762 0.019 0.000 1.386 697 H HN 0.409 nan 8.280 nan 0.000 0.516 698 A N 0.680 123.597 122.820 0.163 0.000 1.898 698 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 698 A C 2.298 179.951 177.584 0.115 0.000 1.181 698 A CA 1.102 53.205 52.037 0.110 0.000 0.620 698 A CB -0.722 18.326 19.000 0.081 0.000 0.819 698 A HN 0.323 nan 8.150 nan 0.000 0.442 699 L N -0.748 120.520 121.223 0.074 0.000 2.083 699 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 699 L C 3.079 179.973 176.870 0.040 0.000 1.083 699 L CA 1.107 55.972 54.840 0.041 0.000 0.752 699 L CB -0.530 41.551 42.059 0.036 0.000 0.899 699 L HN 0.454 nan 8.230 nan 0.000 0.433 700 A N -0.297 122.554 122.820 0.052 0.000 1.898 700 A HA -0.247 4.071 4.320 -0.003 0.000 0.216 700 A C 2.154 179.778 177.584 0.066 0.000 1.181 700 A CA 1.285 53.346 52.037 0.040 0.000 0.620 700 A CB -0.754 18.258 19.000 0.019 0.000 0.819 700 A HN 0.407 nan 8.150 nan 0.000 0.442 701 F N 0.687 120.607 119.950 -0.049 0.000 2.171 701 F HA -0.133 4.392 4.527 -0.003 0.000 0.300 701 F C 1.873 177.594 175.800 -0.131 0.000 1.090 701 F CA 1.523 59.478 58.000 -0.074 0.000 1.293 701 F CB -0.215 38.742 39.000 -0.072 0.000 1.013 701 F HN 0.176 nan 8.300 nan 0.000 0.486 702 I N 0.399 120.881 120.570 -0.145 0.000 2.264 702 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 702 I C 2.046 178.010 176.117 -0.256 0.000 1.111 702 I CA 1.250 62.386 61.300 -0.273 0.000 1.382 702 I CB -0.498 37.449 38.000 -0.087 0.000 1.060 702 I HN 0.109 nan 8.210 nan 0.000 0.418 703 E N 0.511 120.619 120.200 -0.154 0.000 2.401 703 E HA -0.187 4.161 4.350 -0.003 0.000 0.199 703 E C 1.799 178.303 176.600 -0.159 0.000 1.023 703 E CA 0.761 57.093 56.400 -0.115 0.000 0.859 703 E CB -0.170 29.492 29.700 -0.062 0.000 0.780 703 E HN 0.301 nan 8.360 nan 0.000 0.523 704 R N -0.311 120.028 120.500 -0.267 0.000 2.334 704 R HA 0.238 4.576 4.340 -0.003 0.000 0.216 704 R C 0.593 176.691 176.300 -0.337 0.000 0.905 704 R CA -0.033 55.906 56.100 -0.269 0.000 1.064 704 R CB 0.117 30.249 30.300 -0.279 0.000 1.046 704 R HN 0.043 nan 8.270 nan 0.000 0.508 705 L N 0.230 121.197 121.223 -0.426 0.000 2.453 705 L HA 0.145 4.483 4.340 -0.003 0.000 0.261 705 L C 1.820 178.585 176.870 -0.175 0.000 1.179 705 L CA -0.026 54.578 54.840 -0.393 0.000 0.813 705 L CB 0.762 42.444 42.059 -0.629 0.000 1.110 705 L HN 0.180 nan 8.230 nan 0.000 0.466 706 E N 1.216 121.357 120.200 -0.099 0.000 2.110 706 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 706 E C 0.462 177.088 176.600 0.043 0.000 0.988 706 E CA 1.194 57.583 56.400 -0.019 0.000 0.804 706 E CB 0.297 29.998 29.700 0.003 0.000 0.745 706 E HN 0.437 nan 8.360 nan 0.000 0.458 707 R N 0.140 120.721 120.500 0.135 0.000 2.860 707 R HA 0.188 4.526 4.340 -0.003 0.000 0.282 707 R C -2.177 174.308 176.300 0.308 0.000 1.408 707 R CA -1.512 54.711 56.100 0.203 0.000 1.636 707 R CB 1.096 31.535 30.300 0.232 0.000 1.187 707 R HN 0.134 nan 8.270 nan 0.000 0.611 708 P HA -0.250 nan 4.420 nan 0.000 0.217 708 P C 1.153 178.623 177.300 0.284 0.000 1.148 708 P CA 1.148 64.362 63.100 0.191 0.000 0.828 708 P CB 0.276 32.010 31.700 0.056 0.000 0.783 709 E N 0.187 120.513 120.200 0.209 0.000 2.338 709 E HA -0.134 4.214 4.350 -0.003 0.000 0.197 709 E C 1.630 178.366 176.600 0.228 0.000 1.007 709 E CA 0.915 57.434 56.400 0.199 0.000 0.849 709 E CB -1.163 28.610 29.700 0.121 0.000 0.774 709 E HN 0.324 nan 8.360 nan 0.000 0.506 710 L N -0.156 121.162 121.223 0.158 0.000 2.554 710 L HA 0.085 4.423 4.340 -0.003 0.000 0.226 710 L C 0.095 176.921 176.870 -0.073 0.000 1.137 710 L CA 0.297 55.112 54.840 -0.042 0.000 0.863 710 L CB -0.059 41.841 42.059 -0.266 0.000 0.985 710 L HN 0.001 nan 8.230 nan 0.000 0.451 711 Y N -1.085 119.435 120.300 0.367 0.000 2.425 711 Y HA 0.671 5.219 4.550 -0.003 0.000 0.344 711 Y C 0.560 176.323 175.900 -0.228 0.000 0.969 711 Y CA -0.834 57.397 58.100 0.218 0.000 1.052 711 Y CB 1.715 40.208 38.460 0.055 0.000 1.215 711 Y HN -0.162 nan 8.280 nan 0.000 0.451 712 G N 0.489 108.984 108.800 -0.508 0.000 3.058 712 G HA2 0.678 4.636 3.960 -0.003 0.000 0.282 712 G HA3 0.678 4.636 3.960 -0.003 0.000 0.282 712 G C -1.402 173.288 174.900 -0.350 0.000 1.248 712 G CA -0.718 43.764 45.100 -1.031 0.000 0.822 712 G HN 0.740 nan 8.290 nan 0.000 0.579 713 V N -1.945 117.817 119.914 -0.252 0.000 2.864 713 V HA 0.787 4.905 4.120 -0.003 0.000 0.314 713 V C -0.857 175.290 176.094 0.089 0.000 1.073 713 V CA -1.209 61.082 62.300 -0.015 0.000 0.956 713 V CB 1.957 33.785 31.823 0.009 0.000 1.023 713 V HN 0.626 nan 8.190 nan 0.000 0.435 714 N N 3.347 122.137 118.700 0.149 0.000 2.851 714 N HA 0.549 5.287 4.740 -0.003 0.000 0.248 714 N C -2.943 172.681 175.510 0.190 0.000 1.221 714 N CA -1.886 51.288 53.050 0.206 0.000 0.847 714 N CB 1.310 39.923 38.487 0.209 0.000 1.150 714 N HN 0.526 nan 8.380 nan 0.000 0.507 715 P HA 0.147 nan 4.420 nan 0.000 0.275 715 P C -0.886 176.580 177.300 0.275 0.000 1.228 715 P CA -0.047 63.213 63.100 0.267 0.000 0.786 715 P CB 0.837 32.696 31.700 0.265 0.000 0.927 716 E N 1.427 121.709 120.200 0.136 0.000 2.210 716 E HA 0.190 4.538 4.350 -0.003 0.000 0.266 716 E C 0.721 176.988 176.600 -0.554 0.000 0.883 716 E CA -0.738 55.523 56.400 -0.231 0.000 0.761 716 E CB 1.379 30.679 29.700 -0.666 0.000 1.156 716 E HN 0.012 nan 8.360 nan 0.000 0.412 717 V N 4.011 123.319 119.914 -1.010 0.000 2.233 717 V HA -0.319 3.799 4.120 -0.003 0.000 0.252 717 V C 1.981 177.718 176.094 -0.595 0.000 1.063 717 V CA 2.610 64.091 62.300 -1.365 0.000 1.032 717 V CB -0.731 30.711 31.823 -0.635 0.000 0.645 717 V HN 0.929 nan 8.190 nan 0.000 0.446 718 G N -2.076 106.537 108.800 -0.311 0.000 2.443 718 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.219 718 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.219 718 G C 1.274 176.198 174.900 0.041 0.000 1.131 718 G CA 0.806 45.839 45.100 -0.113 0.000 0.775 718 G HN 0.688 nan 8.290 nan 0.000 0.547 719 H N 0.001 119.015 119.070 -0.094 0.000 2.357 719 H HA -0.006 4.548 4.556 -0.004 0.000 0.301 719 H C 2.430 177.778 175.328 0.034 0.000 1.082 719 H CA 0.880 56.919 56.048 -0.015 0.000 1.342 719 H CB 0.361 30.140 29.762 0.028 0.000 1.389 719 H HN 0.232 nan 8.280 nan 0.000 0.511 720 E N 1.083 121.414 120.200 0.218 0.000 2.107 720 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 720 E C 2.074 178.756 176.600 0.136 0.000 0.982 720 E CA 0.697 57.229 56.400 0.220 0.000 0.809 720 E CB -0.122 29.812 29.700 0.390 0.000 0.756 720 E HN 0.616 nan 8.360 nan 0.000 0.459 721 Q N -0.168 119.681 119.800 0.082 0.000 2.291 721 Q HA 0.025 4.363 4.340 -0.003 0.000 0.205 721 Q C 1.988 178.000 176.000 0.020 0.000 0.970 721 Q CA 0.693 56.518 55.803 0.038 0.000 0.876 721 Q CB -0.137 28.597 28.738 -0.007 0.000 0.935 721 Q HN 0.274 nan 8.270 nan 0.000 0.455 722 M N -0.631 118.983 119.600 0.024 0.000 2.557 722 M HA -0.048 4.430 4.480 -0.003 0.000 0.259 722 M C 1.418 177.727 176.300 0.015 0.000 1.086 722 M CA 0.778 56.081 55.300 0.005 0.000 1.096 722 M CB 0.294 32.891 32.600 -0.005 0.000 1.424 722 M HN 0.104 nan 8.290 nan 0.000 0.488 723 A N -0.550 122.291 122.820 0.034 0.000 2.503 723 A HA 0.535 4.853 4.320 -0.003 0.000 0.263 723 A C 1.410 179.015 177.584 0.035 0.000 1.258 723 A CA 0.336 52.393 52.037 0.033 0.000 0.936 723 A CB -0.410 18.616 19.000 0.044 0.000 1.070 723 A HN 0.558 nan 8.150 nan 0.000 0.522 724 G N -0.482 108.336 108.800 0.030 0.000 2.153 724 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.252 724 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.252 724 G C 0.107 175.024 174.900 0.027 0.000 0.994 724 G CA 0.623 45.736 45.100 0.023 0.000 0.698 724 G HN 0.481 nan 8.290 nan 0.000 0.521 725 L N -0.165 121.088 121.223 0.050 0.000 2.399 725 L HA 0.419 4.757 4.340 -0.003 0.000 0.265 725 L C 0.740 177.641 176.870 0.052 0.000 1.089 725 L CA -1.114 53.758 54.840 0.054 0.000 0.802 725 L CB 0.837 42.949 42.059 0.089 0.000 1.180 725 L HN 0.128 nan 8.230 nan 0.000 0.454 726 N N 0.849 119.548 118.700 -0.002 0.000 2.401 726 N HA -0.009 4.729 4.740 -0.003 0.000 0.255 726 N C 0.397 175.949 175.510 0.070 0.000 1.110 726 N CA 0.099 53.114 53.050 -0.058 0.000 0.949 726 N CB 0.685 38.935 38.487 -0.395 0.000 1.110 726 N HN 0.509 nan 8.380 nan 0.000 0.490 727 F N 7.082 127.035 119.950 0.005 0.000 2.113 727 F HA 0.134 4.659 4.527 -0.003 0.000 0.297 727 F C -0.902 174.938 175.800 0.066 0.000 1.103 727 F CA 0.761 58.788 58.000 0.045 0.000 1.248 727 F CB -0.854 38.179 39.000 0.055 0.000 0.999 727 F HN 0.476 nan 8.300 nan 0.000 0.475 728 P HA -0.216 nan 4.420 nan 0.000 0.217 728 P C 1.311 178.632 177.300 0.034 0.000 1.151 728 P CA 2.112 65.228 63.100 0.028 0.000 0.849 728 P CB -0.344 31.452 31.700 0.160 0.000 0.787 729 H N -1.546 117.464 119.070 -0.100 0.000 2.353 729 H HA -0.053 4.501 4.556 -0.003 0.000 0.300 729 H C 2.217 177.465 175.328 -0.134 0.000 1.090 729 H CA 0.944 56.924 56.048 -0.113 0.000 1.327 729 H CB -0.586 29.123 29.762 -0.089 0.000 1.383 729 H HN 0.188 nan 8.280 nan 0.000 0.508 730 G N 1.182 109.967 108.800 -0.024 0.000 2.422 730 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.218 730 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.218 730 G C 1.588 176.373 174.900 -0.192 0.000 1.146 730 G CA 0.466 45.508 45.100 -0.098 0.000 0.769 730 G HN 0.179 nan 8.290 nan 0.000 0.547 731 I N 1.779 122.141 120.570 -0.347 0.000 2.315 731 I HA -0.045 4.123 4.170 -0.003 0.000 0.248 731 I C 3.202 179.234 176.117 -0.142 0.000 1.117 731 I CA 1.008 62.114 61.300 -0.323 0.000 1.404 731 I CB -1.226 36.498 38.000 -0.461 0.000 1.071 731 I HN 0.251 nan 8.210 nan 0.000 0.419 732 A N 0.133 122.892 122.820 -0.102 0.000 1.933 732 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 732 A C 2.344 179.925 177.584 -0.005 0.000 1.175 732 A CA 1.812 53.818 52.037 -0.051 0.000 0.628 732 A CB -0.696 18.247 19.000 -0.094 0.000 0.814 732 A HN 0.522 nan 8.150 nan 0.000 0.444 733 Q N -0.637 119.142 119.800 -0.035 0.000 2.119 733 Q HA -0.068 4.270 4.340 -0.003 0.000 0.201 733 Q C 2.132 178.206 176.000 0.123 0.000 0.972 733 Q CA 1.466 57.288 55.803 0.032 0.000 0.847 733 Q CB -0.330 28.392 28.738 -0.026 0.000 0.903 733 Q HN 0.603 nan 8.270 nan 0.000 0.433 734 A N 0.532 123.378 122.820 0.044 0.000 1.898 734 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 734 A C 2.013 179.641 177.584 0.074 0.000 1.181 734 A CA 1.037 53.099 52.037 0.042 0.000 0.620 734 A CB -0.650 18.340 19.000 -0.018 0.000 0.819 734 A HN 0.445 nan 8.150 nan 0.000 0.442 735 L N -2.545 118.721 121.223 0.072 0.000 2.083 735 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 735 L C 2.488 179.447 176.870 0.149 0.000 1.083 735 L CA 1.558 56.458 54.840 0.100 0.000 0.752 735 L CB -0.434 41.673 42.059 0.081 0.000 0.899 735 L HN 0.767 nan 8.230 nan 0.000 0.433 736 W N 0.700 121.991 121.300 -0.015 0.000 2.363 736 W HA -0.196 4.463 4.660 -0.003 0.000 0.296 736 W C 2.290 178.807 176.519 -0.003 0.000 1.212 736 W CA 1.466 58.803 57.345 -0.013 0.000 1.260 736 W CB -0.024 29.418 29.460 -0.031 0.000 1.131 736 W HN 0.073 nan 8.180 nan 0.000 0.530 737 A N 0.039 122.945 122.820 0.144 0.000 2.235 737 A HA 0.318 4.636 4.320 -0.003 0.000 0.208 737 A C 1.782 179.347 177.584 -0.032 0.000 1.172 737 A CA 1.070 53.097 52.037 -0.017 0.000 0.786 737 A CB -1.234 17.816 19.000 0.083 0.000 0.804 737 A HN 0.912 nan 8.150 nan 0.000 0.479 738 G N -0.636 108.175 108.800 0.018 0.000 2.179 738 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.257 738 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.257 738 G C 0.577 175.569 174.900 0.154 0.000 1.010 738 G CA 0.657 45.800 45.100 0.072 0.000 0.736 738 G HN 0.370 nan 8.290 nan 0.000 0.513 739 K N -0.866 119.581 120.400 0.079 0.000 2.438 739 K HA 0.282 4.600 4.320 -0.003 0.000 0.205 739 K C 0.668 177.237 176.600 -0.052 0.000 1.033 739 K CA -0.454 55.781 56.287 -0.087 0.000 1.089 739 K CB 0.676 33.078 32.500 -0.164 0.000 0.857 739 K HN 0.399 nan 8.250 nan 0.000 0.522 740 L N 2.031 123.353 121.223 0.165 0.000 2.375 740 L HA 0.196 4.534 4.340 -0.003 0.000 0.276 740 L C 0.398 177.554 176.870 0.476 0.000 1.162 740 L CA 0.062 55.020 54.840 0.197 0.000 0.991 740 L CB -0.234 41.885 42.059 0.100 0.000 1.315 740 L HN -0.086 nan 8.230 nan 0.000 0.431 741 F N 2.533 122.590 119.950 0.179 0.000 2.416 741 F HA 0.160 4.685 4.527 -0.003 0.000 0.296 741 F C 1.238 177.214 175.800 0.294 0.000 1.099 741 F CA 0.204 58.323 58.000 0.198 0.000 1.427 741 F CB -0.527 38.565 39.000 0.153 0.000 1.079 741 F HN 0.538 nan 8.300 nan 0.000 0.536 742 H N -1.795 117.479 119.070 0.340 0.000 3.003 742 H HA 0.464 5.018 4.556 -0.004 0.000 0.327 742 H C -1.499 173.913 175.328 0.140 0.000 1.353 742 H CA -0.731 55.467 56.048 0.249 0.000 1.142 742 H CB 2.181 32.035 29.762 0.154 0.000 1.864 742 H HN -0.057 nan 8.280 nan 0.000 0.529 743 I N 2.146 122.634 120.570 -0.136 0.000 2.752 743 I HA 0.177 4.345 4.170 -0.003 0.000 0.295 743 I C -1.435 174.670 176.117 -0.020 0.000 1.219 743 I CA -0.637 60.635 61.300 -0.047 0.000 1.030 743 I CB 2.060 39.918 38.000 -0.237 0.000 1.259 743 I HN 0.448 nan 8.210 nan 0.000 0.423 744 D N 7.872 128.322 120.400 0.083 0.000 2.303 744 D HA 0.483 5.121 4.640 -0.003 0.000 0.236 744 D C -0.770 175.476 176.300 -0.090 0.000 1.068 744 D CA 0.095 54.126 54.000 0.051 0.000 0.830 744 D CB 1.867 42.719 40.800 0.087 0.000 1.109 744 D HN 0.317 nan 8.370 nan 0.000 0.496 745 L N 3.518 124.637 121.223 -0.173 0.000 2.296 745 L HA 0.488 4.826 4.340 -0.003 0.000 0.286 745 L C 0.344 177.285 176.870 0.118 0.000 1.023 745 L CA -0.648 54.101 54.840 -0.152 0.000 0.812 745 L CB 0.869 42.609 42.059 -0.531 0.000 1.223 745 L HN 0.424 nan 8.230 nan 0.000 0.421 746 N N 1.851 120.674 118.700 0.205 0.000 3.496 746 N HA 0.568 5.306 4.740 -0.003 0.000 0.331 746 N C -0.948 174.647 175.510 0.140 0.000 1.532 746 N CA -0.467 52.713 53.050 0.217 0.000 0.863 746 N CB 1.104 39.660 38.487 0.115 0.000 1.927 746 N HN 0.471 nan 8.380 nan 0.000 0.529 747 G N -1.549 107.271 108.800 0.034 0.000 2.619 747 G HA2 0.580 4.538 3.960 -0.003 0.000 0.296 747 G HA3 0.580 4.538 3.960 -0.003 0.000 0.296 747 G C -1.840 173.021 174.900 -0.064 0.000 1.334 747 G CA -0.342 44.733 45.100 -0.041 0.000 0.934 747 G HN 0.696 nan 8.290 nan 0.000 0.476 748 Q N -0.509 119.241 119.800 -0.084 0.000 2.320 748 Q HA 0.521 4.859 4.340 -0.003 0.000 0.272 748 Q C -0.686 175.259 176.000 -0.093 0.000 1.023 748 Q CA -0.635 55.105 55.803 -0.105 0.000 0.855 748 Q CB 1.823 30.500 28.738 -0.101 0.000 1.367 748 Q HN 0.733 nan 8.270 nan 0.000 0.406 749 S N 2.077 117.715 115.700 -0.104 0.000 2.912 749 S HA 0.754 5.222 4.470 -0.003 0.000 0.184 749 S C 0.564 175.123 174.600 -0.069 0.000 1.390 749 S CA 0.041 58.196 58.200 -0.074 0.000 1.088 749 S CB -0.067 63.096 63.200 -0.060 0.000 1.284 749 S HN 1.473 nan 8.310 nan 0.000 0.502 750 G N 1.888 110.652 108.800 -0.060 0.000 2.610 750 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.304 750 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.304 750 G C -0.689 174.181 174.900 -0.050 0.000 1.309 750 G CA -0.732 44.342 45.100 -0.043 0.000 0.906 750 G HN 0.698 nan 8.290 nan 0.000 0.521 751 I N 2.224 122.778 120.570 -0.027 0.000 2.308 751 I HA 0.480 4.648 4.170 -0.003 0.000 0.293 751 I C 0.722 176.832 176.117 -0.011 0.000 1.078 751 I CA 0.167 61.456 61.300 -0.017 0.000 1.292 751 I CB 0.350 38.350 38.000 -0.001 0.000 1.423 751 I HN 0.859 nan 8.210 nan 0.000 0.493 752 K N 5.111 125.494 120.400 -0.028 0.000 2.756 752 K HA 0.259 4.577 4.320 -0.003 0.000 0.286 752 K C -0.861 175.727 176.600 -0.020 0.000 1.029 752 K CA -1.048 55.248 56.287 0.016 0.000 0.791 752 K CB 0.535 33.049 32.500 0.024 0.000 1.481 752 K HN 0.206 nan 8.250 nan 0.000 0.360 753 Y N 0.613 120.925 120.300 0.019 0.000 2.757 753 Y HA 0.117 4.664 4.550 -0.005 0.000 0.344 753 Y C 0.045 175.948 175.900 0.005 0.000 1.263 753 Y CA -0.256 57.854 58.100 0.017 0.000 1.493 753 Y CB -0.040 38.443 38.460 0.037 0.000 1.342 753 Y HN 0.635 nan 8.280 nan 0.000 0.627 754 D N 2.530 122.899 120.400 -0.051 0.000 2.349 754 D HA 0.031 4.669 4.640 -0.003 0.000 0.266 754 D C 0.308 176.497 176.300 -0.186 0.000 1.293 754 D CA 0.280 54.206 54.000 -0.124 0.000 0.926 754 D CB 0.743 41.525 40.800 -0.029 0.000 1.090 754 D HN 0.729 nan 8.370 nan 0.000 0.502 755 Q N 2.003 121.608 119.800 -0.325 0.000 2.250 755 Q HA -0.012 4.326 4.340 -0.003 0.000 0.200 755 Q C -0.113 175.815 176.000 -0.120 0.000 0.941 755 Q CA 0.280 55.935 55.803 -0.246 0.000 0.872 755 Q CB 0.335 28.897 28.738 -0.292 0.000 0.965 755 Q HN 0.531 nan 8.270 nan 0.000 0.480 756 D N 0.812 121.151 120.400 -0.101 0.000 2.689 756 D HA -0.162 4.476 4.640 -0.003 0.000 0.237 756 D C -0.743 175.574 176.300 0.028 0.000 1.148 756 D CA 0.697 54.666 54.000 -0.051 0.000 0.656 756 D CB -1.390 39.333 40.800 -0.127 0.000 1.050 756 D HN 0.250 nan 8.370 nan 0.000 0.426 757 L N -0.356 120.887 121.223 0.033 0.000 2.472 757 L HA 0.190 4.528 4.340 -0.003 0.000 0.260 757 L C 1.746 178.714 176.870 0.165 0.000 1.209 757 L CA -0.525 54.367 54.840 0.087 0.000 0.817 757 L CB 0.311 42.378 42.059 0.014 0.000 1.106 757 L HN 0.138 nan 8.230 nan 0.000 0.479 758 R N 0.815 121.410 120.500 0.159 0.000 2.679 758 R HA 0.054 4.392 4.340 -0.003 0.000 0.268 758 R C -0.414 175.842 176.300 -0.073 0.000 1.044 758 R CA -0.541 55.519 56.100 -0.067 0.000 1.105 758 R CB 0.246 30.429 30.300 -0.194 0.000 0.989 758 R HN 0.372 nan 8.270 nan 0.000 0.447 759 F N 2.147 121.959 119.950 -0.230 0.000 2.572 759 F HA 0.248 4.774 4.527 -0.003 0.000 0.370 759 F C 1.347 177.084 175.800 -0.104 0.000 1.103 759 F CA 1.740 59.685 58.000 -0.092 0.000 1.286 759 F CB 0.709 39.749 39.000 0.068 0.000 1.105 759 F HN 0.938 nan 8.300 nan 0.000 0.583 760 G N 3.175 111.408 108.800 -0.945 0.000 2.349 760 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.213 760 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.213 760 G C 0.299 174.977 174.900 -0.371 0.000 1.044 760 G CA -0.031 44.654 45.100 -0.692 0.000 0.633 760 G HN 1.298 nan 8.290 nan 0.000 0.506 761 A N 0.259 122.926 122.820 -0.255 0.000 2.327 761 A HA 0.815 5.133 4.320 -0.003 0.000 0.255 761 A C 1.952 179.451 177.584 -0.141 0.000 1.099 761 A CA 1.995 53.938 52.037 -0.157 0.000 0.801 761 A CB 0.059 19.002 19.000 -0.095 0.000 1.062 761 A HN 2.576 nan 8.150 nan 0.000 0.496 762 G N -0.077 108.662 108.800 -0.102 0.000 2.527 762 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.262 762 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.262 762 G C -0.026 174.822 174.900 -0.086 0.000 1.153 762 G CA 0.445 45.494 45.100 -0.086 0.000 0.954 762 G HN 1.121 nan 8.290 nan 0.000 0.552 763 D N 1.639 121.994 120.400 -0.075 0.000 2.435 763 D HA 0.354 4.992 4.640 -0.003 0.000 0.230 763 D C 1.608 177.861 176.300 -0.078 0.000 1.215 763 D CA -0.197 53.770 54.000 -0.055 0.000 0.947 763 D CB 0.862 41.652 40.800 -0.017 0.000 1.048 763 D HN 0.425 nan 8.370 nan 0.000 0.512 764 L N 5.314 126.475 121.223 -0.104 0.000 2.056 764 L HA -0.070 4.268 4.340 -0.003 0.000 0.207 764 L C 2.115 178.921 176.870 -0.105 0.000 1.078 764 L CA 1.513 56.267 54.840 -0.143 0.000 0.749 764 L CB -0.153 41.814 42.059 -0.153 0.000 0.901 764 L HN 0.290 nan 8.230 nan 0.000 0.433 765 R N -0.386 120.073 120.500 -0.068 0.000 2.096 765 R HA -0.060 4.278 4.340 -0.003 0.000 0.235 765 R C 2.158 178.523 176.300 0.110 0.000 1.127 765 R CA 1.218 57.290 56.100 -0.046 0.000 0.968 765 R CB -0.715 29.598 30.300 0.021 0.000 0.861 765 R HN 0.538 nan 8.270 nan 0.000 0.440 766 A N 1.191 124.105 122.820 0.157 0.000 1.933 766 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 766 A C 2.374 180.079 177.584 0.203 0.000 1.175 766 A CA 1.649 53.828 52.037 0.235 0.000 0.628 766 A CB -0.450 18.651 19.000 0.167 0.000 0.814 766 A HN 0.362 nan 8.150 nan 0.000 0.444 767 A N -1.094 121.773 122.820 0.080 0.000 1.933 767 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 767 A C 2.036 179.670 177.584 0.084 0.000 1.175 767 A CA 1.597 53.671 52.037 0.061 0.000 0.628 767 A CB -0.697 18.103 19.000 -0.334 0.000 0.814 767 A HN 0.728 nan 8.150 nan 0.000 0.444 768 F N -0.881 118.961 119.950 -0.180 0.000 2.102 768 F HA -0.155 4.370 4.527 -0.003 0.000 0.298 768 F C 1.967 177.612 175.800 -0.257 0.000 1.105 768 F CA 1.658 59.469 58.000 -0.315 0.000 1.239 768 F CB -0.470 38.188 39.000 -0.571 0.000 0.991 768 F HN 0.385 nan 8.300 nan 0.000 0.474 769 W N -0.188 121.125 121.300 0.022 0.000 2.425 769 W HA -0.095 4.563 4.660 -0.004 0.000 0.277 769 W C 2.110 178.591 176.519 -0.064 0.000 1.231 769 W CA 0.335 57.633 57.345 -0.078 0.000 1.248 769 W CB -0.375 29.116 29.460 0.052 0.000 1.117 769 W HN 0.144 nan 8.180 nan 0.000 0.568 770 L N 0.010 121.363 121.223 0.216 0.000 2.027 770 L HA -0.128 4.210 4.340 -0.003 0.000 0.206 770 L C 2.099 179.015 176.870 0.076 0.000 1.074 770 L CA 1.819 56.773 54.840 0.189 0.000 0.745 770 L CB -1.119 41.137 42.059 0.329 0.000 0.898 770 L HN -0.156 nan 8.230 nan 0.000 0.433 771 V N 0.097 120.000 119.914 -0.018 0.000 2.427 771 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 771 V C 2.333 178.337 176.094 -0.150 0.000 1.051 771 V CA 1.837 64.043 62.300 -0.157 0.000 1.048 771 V CB -0.858 30.743 31.823 -0.371 0.000 0.666 771 V HN 0.587 nan 8.190 nan 0.000 0.456 772 D N 0.030 120.282 120.400 -0.246 0.000 2.106 772 D HA -0.216 4.422 4.640 -0.003 0.000 0.191 772 D C 2.131 178.424 176.300 -0.013 0.000 0.997 772 D CA 1.633 55.523 54.000 -0.182 0.000 0.834 772 D CB -0.173 40.480 40.800 -0.245 0.000 0.956 772 D HN 0.333 nan 8.370 nan 0.000 0.448 773 L N -0.112 121.130 121.223 0.032 0.000 1.994 773 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 773 L C 2.486 179.384 176.870 0.047 0.000 1.071 773 L CA 0.997 55.866 54.840 0.049 0.000 0.745 773 L CB -0.281 41.803 42.059 0.042 0.000 0.892 773 L HN 0.248 nan 8.230 nan 0.000 0.431 774 L N -0.767 120.486 121.223 0.050 0.000 2.083 774 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 774 L C 2.613 179.568 176.870 0.141 0.000 1.083 774 L CA 0.979 55.877 54.840 0.098 0.000 0.752 774 L CB -0.492 41.644 42.059 0.128 0.000 0.899 774 L HN 0.296 nan 8.230 nan 0.000 0.433 775 E N -0.184 120.077 120.200 0.102 0.000 2.112 775 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 775 E C 2.384 179.023 176.600 0.064 0.000 0.979 775 E CA 1.435 57.889 56.400 0.090 0.000 0.814 775 E CB -0.073 29.663 29.700 0.060 0.000 0.762 775 E HN 0.482 nan 8.360 nan 0.000 0.460 776 S N 0.444 116.176 115.700 0.053 0.000 2.436 776 S HA 0.115 4.583 4.470 -0.003 0.000 0.228 776 S C 2.004 176.637 174.600 0.055 0.000 1.014 776 S CA 0.660 58.890 58.200 0.050 0.000 0.950 776 S CB 0.131 63.362 63.200 0.052 0.000 0.784 776 S HN 0.165 nan 8.310 nan 0.000 0.504 777 A N 0.957 123.818 122.820 0.067 0.000 2.238 777 A HA 0.548 4.866 4.320 -0.003 0.000 0.208 777 A C 1.679 179.311 177.584 0.080 0.000 1.177 777 A CA 0.429 52.510 52.037 0.073 0.000 0.804 777 A CB -1.303 17.746 19.000 0.082 0.000 0.823 777 A HN 1.517 nan 8.150 nan 0.000 0.482 778 G N -1.194 107.653 108.800 0.078 0.000 2.273 778 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.280 778 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.280 778 G C -0.002 174.942 174.900 0.073 0.000 1.047 778 G CA 0.289 45.423 45.100 0.058 0.000 0.869 778 G HN 1.052 nan 8.290 nan 0.000 0.502 779 Y N 0.310 120.611 120.300 0.001 0.000 2.717 779 Y HA 0.326 4.875 4.550 -0.003 0.000 0.330 779 Y C 1.090 176.966 175.900 -0.040 0.000 1.217 779 Y CA 0.943 59.037 58.100 -0.010 0.000 1.506 779 Y CB 0.600 39.058 38.460 -0.003 0.000 1.268 779 Y HN 0.353 nan 8.280 nan 0.000 0.561 780 E N 3.440 123.255 120.200 -0.641 0.000 2.562 780 E HA 0.191 4.539 4.350 -0.003 0.000 0.214 780 E C 0.795 176.972 176.600 -0.706 0.000 0.979 780 E CA 0.017 56.092 56.400 -0.542 0.000 1.002 780 E CB 0.488 30.011 29.700 -0.296 0.000 1.048 780 E HN 0.889 nan 8.360 nan 0.000 0.488 781 G N 2.450 110.482 108.800 -1.281 0.000 2.621 781 G HA2 0.222 4.180 3.960 -0.003 0.000 0.271 781 G HA3 0.222 4.180 3.960 -0.003 0.000 0.271 781 G C -2.543 172.047 174.900 -0.516 0.000 1.236 781 G CA -1.015 43.624 45.100 -0.768 0.000 0.958 781 G HN -0.134 nan 8.290 nan 0.000 0.512 782 P HA 0.214 nan 4.420 nan 0.000 0.268 782 P C -0.465 176.711 177.300 -0.206 0.000 1.205 782 P CA -0.181 62.798 63.100 -0.202 0.000 0.771 782 P CB 0.507 32.154 31.700 -0.090 0.000 0.858 783 R N 1.915 122.240 120.500 -0.291 0.000 2.408 783 R HA 0.190 4.528 4.340 -0.003 0.000 0.308 783 R C 0.230 176.144 176.300 -0.644 0.000 1.210 783 R CA -0.076 55.757 56.100 -0.446 0.000 1.115 783 R CB -0.814 29.151 30.300 -0.558 0.000 1.127 783 R HN 0.532 nan 8.270 nan 0.000 0.523 784 H N 3.003 121.672 119.070 -0.668 0.000 2.502 784 H HA 0.217 4.771 4.556 -0.003 0.000 0.327 784 H C -0.856 174.035 175.328 -0.729 0.000 1.099 784 H CA -0.536 55.171 56.048 -0.568 0.000 1.323 784 H CB 0.672 30.321 29.762 -0.188 0.000 1.450 784 H HN 0.243 nan 8.280 nan 0.000 0.502 785 F N 3.435 122.916 119.950 -0.781 0.000 2.361 785 F HA 0.106 4.630 4.527 -0.003 0.000 0.364 785 F C 0.316 175.826 175.800 -0.482 0.000 1.117 785 F CA -0.871 56.775 58.000 -0.590 0.000 1.071 785 F CB 1.023 39.585 39.000 -0.731 0.000 1.188 785 F HN 0.512 nan 8.300 nan 0.000 0.464 786 D N 5.548 125.897 120.400 -0.084 0.000 2.485 786 D HA 0.274 4.912 4.640 -0.003 0.000 0.229 786 D C -1.055 175.353 176.300 0.180 0.000 1.101 786 D CA -0.162 53.859 54.000 0.036 0.000 0.906 786 D CB 0.042 40.945 40.800 0.170 0.000 1.019 786 D HN 0.184 nan 8.370 nan 0.000 0.516 787 F N 0.224 120.151 119.950 -0.039 0.000 2.650 787 F HA 0.679 5.204 4.527 -0.004 0.000 0.320 787 F C -1.328 174.431 175.800 -0.070 0.000 1.091 787 F CA -1.292 56.684 58.000 -0.039 0.000 0.962 787 F CB 1.307 40.312 39.000 0.008 0.000 1.363 787 F HN -0.174 nan 8.300 nan 0.000 0.482 788 K N 2.490 122.551 120.400 -0.565 0.000 2.483 788 K HA 0.428 4.746 4.320 -0.003 0.000 0.256 788 K C -2.855 173.529 176.600 -0.359 0.000 0.961 788 K CA -1.913 54.000 56.287 -0.624 0.000 0.873 788 K CB 1.833 33.808 32.500 -0.875 0.000 1.107 788 K HN 0.313 nan 8.250 nan 0.000 0.432 789 P HA 0.020 nan 4.420 nan 0.000 0.260 789 P C -2.506 174.920 177.300 0.210 0.000 1.185 789 P CA -0.917 62.198 63.100 0.026 0.000 0.763 789 P CB -0.132 31.547 31.700 -0.035 0.000 0.776 790 P HA -0.083 nan 4.420 nan 0.000 0.266 790 P C 1.004 178.436 177.300 0.220 0.000 1.186 790 P CA 0.173 63.425 63.100 0.253 0.000 0.767 790 P CB 0.383 32.173 31.700 0.149 0.000 0.820 791 R N 1.200 121.827 120.500 0.211 0.000 2.339 791 R HA -0.064 4.274 4.340 -0.003 0.000 0.199 791 R C 1.014 177.295 176.300 -0.031 0.000 1.018 791 R CA 1.488 57.564 56.100 -0.039 0.000 1.036 791 R CB -1.210 29.007 30.300 -0.139 0.000 0.899 791 R HN 0.460 nan 8.270 nan 0.000 0.473 792 T N -2.145 112.423 114.554 0.022 0.000 2.995 792 T HA -0.013 4.335 4.350 -0.003 0.000 0.269 792 T C 0.429 175.125 174.700 -0.007 0.000 1.091 792 T CA 0.370 62.474 62.100 0.008 0.000 1.128 792 T CB -0.001 68.882 68.868 0.026 0.000 0.891 792 T HN 0.173 nan 8.240 nan 0.000 0.492 793 E N 3.071 123.266 120.200 -0.009 0.000 2.277 793 E HA 0.364 4.712 4.350 -0.003 0.000 0.274 793 E C -0.181 176.387 176.600 -0.052 0.000 1.022 793 E CA -0.629 55.759 56.400 -0.021 0.000 0.853 793 E CB 1.000 30.694 29.700 -0.011 0.000 1.086 793 E HN 0.625 nan 8.360 nan 0.000 0.397 794 D N 0.273 120.647 120.400 -0.044 0.000 2.511 794 D HA 0.019 4.657 4.640 -0.003 0.000 0.276 794 D C 1.091 177.338 176.300 -0.088 0.000 1.220 794 D CA -0.652 53.314 54.000 -0.057 0.000 1.077 794 D CB 0.583 41.365 40.800 -0.029 0.000 1.126 794 D HN 0.288 nan 8.370 nan 0.000 0.583 795 I N 0.029 120.547 120.570 -0.087 0.000 2.361 795 I HA -0.211 3.957 4.170 -0.003 0.000 0.251 795 I C 1.222 177.272 176.117 -0.111 0.000 1.133 795 I CA 1.520 62.731 61.300 -0.147 0.000 1.413 795 I CB -0.456 37.522 38.000 -0.036 0.000 1.073 795 I HN 0.257 nan 8.210 nan 0.000 0.424 796 D N 0.186 120.598 120.400 0.021 0.000 2.178 796 D HA -0.099 4.539 4.640 -0.003 0.000 0.202 796 D C 2.149 178.478 176.300 0.049 0.000 0.974 796 D CA 1.403 55.463 54.000 0.101 0.000 0.841 796 D CB -0.379 40.475 40.800 0.089 0.000 0.953 796 D HN 0.523 nan 8.370 nan 0.000 0.478 797 G N 1.003 109.798 108.800 -0.009 0.000 2.422 797 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.218 797 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.218 797 G C 1.908 176.783 174.900 -0.042 0.000 1.140 797 G CA 0.331 45.427 45.100 -0.007 0.000 0.775 797 G HN 0.173 nan 8.290 nan 0.000 0.545 798 V N -0.071 119.739 119.914 -0.174 0.000 2.252 798 V HA -0.236 3.882 4.120 -0.003 0.000 0.249 798 V C 2.447 178.381 176.094 -0.267 0.000 1.056 798 V CA 2.070 64.174 62.300 -0.326 0.000 1.022 798 V CB -0.663 30.752 31.823 -0.680 0.000 0.641 798 V HN 0.657 nan 8.190 nan 0.000 0.445 799 W N -0.470 120.837 121.300 0.012 0.000 2.436 799 W HA 0.074 4.732 4.660 -0.002 0.000 0.284 799 W C 2.539 179.044 176.519 -0.024 0.000 1.225 799 W CA 0.543 57.874 57.345 -0.024 0.000 1.271 799 W CB -0.384 29.057 29.460 -0.032 0.000 1.114 799 W HN 0.185 nan 8.180 nan 0.000 0.559 800 A N -0.310 122.610 122.820 0.166 0.000 1.933 800 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 800 A C 1.999 179.612 177.584 0.049 0.000 1.175 800 A CA 2.045 54.136 52.037 0.090 0.000 0.628 800 A CB -1.098 17.939 19.000 0.062 0.000 0.814 800 A HN 0.175 nan 8.150 nan 0.000 0.444 801 S N -0.661 115.082 115.700 0.073 0.000 2.368 801 S HA -0.004 4.464 4.470 -0.003 0.000 0.224 801 S C 2.206 176.773 174.600 -0.056 0.000 1.029 801 S CA 1.414 59.664 58.200 0.084 0.000 0.988 801 S CB -0.421 62.944 63.200 0.275 0.000 0.838 801 S HN 0.771 nan 8.310 nan 0.000 0.462 802 A N 1.284 124.138 122.820 0.056 0.000 1.877 802 A HA 0.168 4.486 4.320 -0.003 0.000 0.216 802 A C 2.405 179.902 177.584 -0.146 0.000 1.186 802 A CA 1.828 53.811 52.037 -0.089 0.000 0.620 802 A CB -1.302 17.666 19.000 -0.054 0.000 0.822 802 A HN 0.671 nan 8.150 nan 0.000 0.443 803 A N -0.534 122.256 122.820 -0.051 0.000 1.933 803 A HA 0.125 4.443 4.320 -0.003 0.000 0.218 803 A C 2.361 179.876 177.584 -0.116 0.000 1.175 803 A CA 1.870 53.878 52.037 -0.049 0.000 0.628 803 A CB -1.285 17.722 19.000 0.012 0.000 0.814 803 A HN 0.731 nan 8.150 nan 0.000 0.444 804 G N -1.014 107.701 108.800 -0.141 0.000 2.408 804 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 804 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 804 G C 1.550 176.287 174.900 -0.272 0.000 1.150 804 G CA 1.197 46.198 45.100 -0.165 0.000 0.776 804 G HN 0.507 nan 8.290 nan 0.000 0.542 805 C N 0.574 119.586 119.300 -0.481 0.000 2.398 805 C HA -0.084 4.374 4.460 -0.003 0.000 0.276 805 C C 3.033 177.595 174.990 -0.713 0.000 1.222 805 C CA 1.345 59.880 59.018 -0.806 0.000 1.746 805 C CB -0.825 25.913 27.740 -1.669 0.000 2.039 805 C HN 0.480 nan 8.230 nan 0.000 0.470 806 M N -0.350 118.834 119.600 -0.695 0.000 2.156 806 M HA -0.122 4.356 4.480 -0.003 0.000 0.264 806 M C 2.455 178.643 176.300 -0.187 0.000 1.067 806 M CA 1.451 56.340 55.300 -0.684 0.000 1.131 806 M CB -0.655 31.608 32.600 -0.561 0.000 1.368 806 M HN 0.363 nan 8.290 nan 0.000 0.416 807 R N 0.980 121.423 120.500 -0.095 0.000 2.091 807 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 807 R C 1.567 177.845 176.300 -0.037 0.000 1.136 807 R CA 2.063 58.160 56.100 -0.004 0.000 0.959 807 R CB -0.271 30.012 30.300 -0.029 0.000 0.856 807 R HN 0.484 nan 8.270 nan 0.000 0.437 808 N N -1.023 117.649 118.700 -0.047 0.000 2.188 808 N HA -0.196 4.542 4.740 -0.003 0.000 0.184 808 N C 1.511 177.094 175.510 0.121 0.000 1.018 808 N CA 1.021 54.040 53.050 -0.051 0.000 0.858 808 N CB -0.161 38.246 38.487 -0.134 0.000 0.989 808 N HN 0.212 nan 8.380 nan 0.000 0.426 809 Y N 1.805 122.262 120.300 0.261 0.000 2.181 809 Y HA -0.087 4.461 4.550 -0.003 0.000 0.288 809 Y C 1.860 177.936 175.900 0.292 0.000 1.146 809 Y CA 1.291 59.648 58.100 0.429 0.000 1.164 809 Y CB -0.237 38.504 38.460 0.467 0.000 0.982 809 Y HN 0.001 nan 8.280 nan 0.000 0.515 810 L N -0.608 120.901 121.223 0.476 0.000 2.141 810 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 810 L C 2.293 179.276 176.870 0.189 0.000 1.094 810 L CA 1.159 56.245 54.840 0.410 0.000 0.763 810 L CB -0.487 41.859 42.059 0.478 0.000 0.908 810 L HN 0.271 nan 8.230 nan 0.000 0.437 811 I N -0.327 120.168 120.570 -0.123 0.000 2.233 811 I HA -0.276 3.892 4.170 -0.003 0.000 0.243 811 I C 2.336 178.408 176.117 -0.075 0.000 1.093 811 I CA 1.232 62.333 61.300 -0.330 0.000 1.380 811 I CB -0.195 37.485 38.000 -0.532 0.000 1.067 811 I HN 0.193 nan 8.210 nan 0.000 0.413 812 L N 0.667 121.855 121.223 -0.059 0.000 2.201 812 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 812 L C 2.595 179.427 176.870 -0.062 0.000 1.105 812 L CA 1.161 55.984 54.840 -0.027 0.000 0.775 812 L CB -0.556 41.464 42.059 -0.065 0.000 0.913 812 L HN 0.252 nan 8.230 nan 0.000 0.440 813 K N 0.654 121.008 120.400 -0.077 0.000 2.057 813 K HA -0.242 4.076 4.320 -0.003 0.000 0.206 813 K C 2.072 178.701 176.600 0.048 0.000 1.050 813 K CA 1.562 57.824 56.287 -0.042 0.000 0.935 813 K CB 0.009 32.552 32.500 0.072 0.000 0.715 813 K HN 0.269 nan 8.250 nan 0.000 0.439 814 E N 0.138 120.409 120.200 0.118 0.000 2.077 814 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 814 E C 1.949 178.634 176.600 0.142 0.000 0.989 814 E CA 0.902 57.394 56.400 0.154 0.000 0.800 814 E CB 0.186 30.037 29.700 0.252 0.000 0.746 814 E HN 0.190 nan 8.360 nan 0.000 0.452 815 R N 0.077 120.667 120.500 0.151 0.000 2.090 815 R HA 0.001 4.339 4.340 -0.003 0.000 0.228 815 R C 2.223 178.686 176.300 0.272 0.000 1.110 815 R CA 1.060 57.293 56.100 0.221 0.000 0.973 815 R CB -0.896 29.542 30.300 0.230 0.000 0.869 815 R HN 0.228 nan 8.270 nan 0.000 0.440 816 A N 1.420 124.316 122.820 0.127 0.000 1.898 816 A HA -0.027 4.291 4.320 -0.003 0.000 0.216 816 A C 2.398 180.019 177.584 0.062 0.000 1.181 816 A CA 1.743 53.729 52.037 -0.085 0.000 0.620 816 A CB -0.555 18.191 19.000 -0.423 0.000 0.819 816 A HN 0.319 nan 8.150 nan 0.000 0.442 817 A N -0.072 122.775 122.820 0.044 0.000 1.877 817 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 817 A C 2.504 180.107 177.584 0.033 0.000 1.186 817 A CA 2.096 54.159 52.037 0.043 0.000 0.620 817 A CB -1.037 17.993 19.000 0.050 0.000 0.822 817 A HN 1.073 nan 8.150 nan 0.000 0.443 818 A N -1.276 121.574 122.820 0.051 0.000 1.972 818 A HA -0.004 4.314 4.320 -0.003 0.000 0.219 818 A C 2.002 179.437 177.584 -0.248 0.000 1.169 818 A CA 1.571 53.609 52.037 0.002 0.000 0.635 818 A CB -0.675 18.404 19.000 0.131 0.000 0.810 818 A HN 0.700 nan 8.150 nan 0.000 0.446 819 F N 0.838 120.509 119.950 -0.466 0.000 2.051 819 F HA -0.154 4.371 4.527 -0.003 0.000 0.296 819 F C 2.302 177.967 175.800 -0.224 0.000 1.122 819 F CA 1.841 59.479 58.000 -0.603 0.000 1.201 819 F CB -0.188 38.734 39.000 -0.130 0.000 0.978 819 F HN 0.053 nan 8.300 nan 0.000 0.472 820 R N 0.652 121.017 120.500 -0.225 0.000 2.193 820 R HA 0.001 4.339 4.340 -0.003 0.000 0.229 820 R C 2.147 178.333 176.300 -0.190 0.000 1.110 820 R CA 1.012 56.957 56.100 -0.260 0.000 0.988 820 R CB -1.481 28.792 30.300 -0.044 0.000 0.871 820 R HN 0.440 nan 8.270 nan 0.000 0.458 821 A N 0.996 123.737 122.820 -0.132 0.000 2.169 821 A HA -0.060 4.258 4.320 -0.003 0.000 0.212 821 A C 0.506 178.051 177.584 -0.065 0.000 1.153 821 A CA 0.002 51.995 52.037 -0.073 0.000 0.756 821 A CB -0.107 18.877 19.000 -0.027 0.000 0.813 821 A HN 0.078 nan 8.150 nan 0.000 0.471 822 D N -0.140 120.197 120.400 -0.106 0.000 2.343 822 D HA 0.238 4.875 4.640 -0.003 0.000 0.255 822 D C -1.744 174.536 176.300 -0.035 0.000 1.187 822 D CA -2.182 51.804 54.000 -0.023 0.000 0.875 822 D CB 1.256 42.096 40.800 0.067 0.000 1.136 822 D HN -0.017 nan 8.370 nan 0.000 0.469 823 P HA -0.141 nan 4.420 nan 0.000 0.216 823 P C 1.043 178.345 177.300 0.003 0.000 1.150 823 P CA 0.953 64.051 63.100 -0.004 0.000 0.837 823 P CB 0.277 31.982 31.700 0.009 0.000 0.786 824 E N -0.514 119.700 120.200 0.025 0.000 2.150 824 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 824 E C 1.746 178.364 176.600 0.030 0.000 0.985 824 E CA 0.773 57.196 56.400 0.038 0.000 0.814 824 E CB -0.197 29.541 29.700 0.063 0.000 0.752 824 E HN -0.021 nan 8.360 nan 0.000 0.466 825 V N 0.888 120.796 119.914 -0.010 0.000 2.379 825 V HA -0.232 3.886 4.120 -0.003 0.000 0.245 825 V C 2.233 178.270 176.094 -0.096 0.000 1.044 825 V CA 1.671 63.916 62.300 -0.092 0.000 1.036 825 V CB -0.373 31.221 31.823 -0.382 0.000 0.664 825 V HN 0.288 nan 8.190 nan 0.000 0.453 826 Q N -0.355 119.390 119.800 -0.091 0.000 2.124 826 Q HA -0.262 4.076 4.340 -0.003 0.000 0.202 826 Q C 2.349 178.340 176.000 -0.015 0.000 0.977 826 Q CA 1.927 57.695 55.803 -0.058 0.000 0.850 826 Q CB -0.156 28.553 28.738 -0.048 0.000 0.901 826 Q HN 0.706 nan 8.270 nan 0.000 0.429 827 E N 0.236 120.436 120.200 -0.001 0.000 2.072 827 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 827 E C 1.877 178.496 176.600 0.032 0.000 0.985 827 E CA 0.905 57.315 56.400 0.016 0.000 0.801 827 E CB -0.032 29.679 29.700 0.019 0.000 0.750 827 E HN 0.338 nan 8.360 nan 0.000 0.452 828 A N 1.086 123.932 122.820 0.043 0.000 1.933 828 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 828 A C 2.194 179.832 177.584 0.089 0.000 1.175 828 A CA 0.930 53.012 52.037 0.076 0.000 0.628 828 A CB -0.564 18.500 19.000 0.108 0.000 0.814 828 A HN 0.296 nan 8.150 nan 0.000 0.444 829 L N -1.093 120.170 121.223 0.067 0.000 2.083 829 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 829 L C 2.835 179.748 176.870 0.071 0.000 1.083 829 L CA 1.254 56.141 54.840 0.079 0.000 0.752 829 L CB -0.412 41.671 42.059 0.041 0.000 0.899 829 L HN 0.354 nan 8.230 nan 0.000 0.433 830 R N -0.173 120.355 120.500 0.047 0.000 2.092 830 R HA -0.081 4.257 4.340 -0.003 0.000 0.231 830 R C 2.423 178.747 176.300 0.041 0.000 1.119 830 R CA 1.192 57.316 56.100 0.039 0.000 0.970 830 R CB -0.431 29.884 30.300 0.026 0.000 0.864 830 R HN 0.324 nan 8.270 nan 0.000 0.440 831 A N 0.508 123.354 122.820 0.043 0.000 1.972 831 A HA -0.088 4.230 4.320 -0.003 0.000 0.219 831 A C 1.917 179.520 177.584 0.030 0.000 1.169 831 A CA 1.438 53.494 52.037 0.033 0.000 0.635 831 A CB -0.114 18.907 19.000 0.035 0.000 0.810 831 A HN 0.179 nan 8.150 nan 0.000 0.446 832 S N -1.460 114.286 115.700 0.077 0.000 2.575 832 S HA 0.218 4.686 4.470 -0.003 0.000 0.215 832 S C 0.376 175.052 174.600 0.126 0.000 0.966 832 S CA 0.091 58.356 58.200 0.110 0.000 0.911 832 S CB -0.017 63.372 63.200 0.315 0.000 0.780 832 S HN 0.535 nan 8.310 nan 0.000 0.514 833 R N -0.200 120.348 120.500 0.081 0.000 3.531 833 R HA -0.140 4.198 4.340 -0.003 0.000 0.280 833 R C 0.366 176.716 176.300 0.083 0.000 1.130 833 R CA 0.192 56.332 56.100 0.067 0.000 0.757 833 R CB -2.702 27.627 30.300 0.048 0.000 1.218 833 R HN 0.322 nan 8.270 nan 0.000 0.454 834 L N 0.108 121.386 121.223 0.091 0.000 2.291 834 L HA -0.124 4.214 4.340 -0.003 0.000 0.214 834 L C 2.158 179.056 176.870 0.046 0.000 1.120 834 L CA 1.740 56.623 54.840 0.072 0.000 0.799 834 L CB -0.214 41.887 42.059 0.071 0.000 0.925 834 L HN 0.391 nan 8.230 nan 0.000 0.446 835 D N -0.399 120.026 120.400 0.042 0.000 2.144 835 D HA -0.240 4.398 4.640 -0.003 0.000 0.199 835 D C 1.665 177.983 176.300 0.030 0.000 0.984 835 D CA 1.249 55.267 54.000 0.031 0.000 0.834 835 D CB -0.387 40.429 40.800 0.027 0.000 0.955 835 D HN 0.370 nan 8.370 nan 0.000 0.465 836 E N -0.434 119.786 120.200 0.033 0.000 2.268 836 E HA -0.062 4.286 4.350 -0.003 0.000 0.195 836 E C 2.029 178.645 176.600 0.027 0.000 0.995 836 E CA 0.043 56.461 56.400 0.030 0.000 0.836 836 E CB -0.092 29.628 29.700 0.033 0.000 0.763 836 E HN 0.188 nan 8.360 nan 0.000 0.491 837 L N 0.650 121.891 121.223 0.031 0.000 2.141 837 L HA -0.081 4.257 4.340 -0.003 0.000 0.209 837 L C 2.087 178.967 176.870 0.016 0.000 1.094 837 L CA 1.555 56.408 54.840 0.022 0.000 0.763 837 L CB -0.224 41.848 42.059 0.021 0.000 0.908 837 L HN -0.017 nan 8.230 nan 0.000 0.437 838 A N -1.507 121.325 122.820 0.020 0.000 2.119 838 A HA -0.026 4.292 4.320 -0.003 0.000 0.216 838 A C 1.203 178.800 177.584 0.021 0.000 1.152 838 A CA 0.111 52.161 52.037 0.022 0.000 0.708 838 A CB -0.459 18.554 19.000 0.023 0.000 0.805 838 A HN 0.558 nan 8.150 nan 0.000 0.460 839 Q N 0.794 120.605 119.800 0.019 0.000 2.313 839 Q HA 0.280 4.618 4.340 -0.003 0.000 0.266 839 Q C -2.333 173.676 176.000 0.015 0.000 0.989 839 Q CA -1.856 53.958 55.803 0.017 0.000 0.890 839 Q CB 0.218 28.966 28.738 0.016 0.000 1.200 839 Q HN 0.209 nan 8.270 nan 0.000 0.396 840 P HA -0.058 nan 4.420 nan 0.000 0.264 840 P C 0.183 177.486 177.300 0.006 0.000 1.183 840 P CA 0.239 63.347 63.100 0.012 0.000 0.763 840 P CB 0.706 32.413 31.700 0.013 0.000 0.807 841 T N 1.383 115.937 114.554 0.001 0.000 2.684 841 T HA -0.054 4.294 4.350 -0.003 0.000 0.267 841 T C 0.918 175.611 174.700 -0.012 0.000 1.036 841 T CA 1.790 63.885 62.100 -0.009 0.000 1.148 841 T CB -0.157 68.702 68.868 -0.014 0.000 0.863 841 T HN 0.576 nan 8.240 nan 0.000 0.436 842 A N -0.345 122.470 122.820 -0.008 0.000 3.307 842 A HA 0.776 5.094 4.320 -0.003 0.000 0.289 842 A C 1.056 178.637 177.584 -0.004 0.000 1.138 842 A CA 0.121 52.153 52.037 -0.010 0.000 0.860 842 A CB 0.146 19.136 19.000 -0.017 0.000 1.318 842 A HN 0.275 nan 8.150 nan 0.000 0.551 843 A N 0.896 123.716 122.820 -0.000 0.000 2.014 843 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 843 A C 1.650 179.235 177.584 0.000 0.000 1.163 843 A CA 1.718 53.757 52.037 0.002 0.000 0.652 843 A CB -0.352 18.651 19.000 0.005 0.000 0.808 843 A HN 0.729 nan 8.150 nan 0.000 0.449 844 D N -0.713 119.687 120.400 -0.001 0.000 2.311 844 D HA 0.224 4.862 4.640 -0.003 0.000 0.212 844 D C 1.063 177.361 176.300 -0.004 0.000 0.972 844 D CA 1.100 55.099 54.000 -0.001 0.000 0.887 844 D CB -0.839 39.961 40.800 -0.000 0.000 0.915 844 D HN 1.101 nan 8.370 nan 0.000 0.497 845 G N -1.108 107.689 108.800 -0.006 0.000 2.661 845 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.685 845 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.685 845 G C 0.520 175.412 174.900 -0.013 0.000 1.298 845 G CA -0.294 44.801 45.100 -0.008 0.000 0.855 845 G HN 0.158 nan 8.290 nan 0.000 0.560 846 V N 0.236 120.141 119.914 -0.015 0.000 2.287 846 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 846 V C 2.957 179.037 176.094 -0.023 0.000 1.053 846 V CA 3.180 65.467 62.300 -0.022 0.000 1.027 846 V CB -0.557 31.252 31.823 -0.023 0.000 0.646 846 V HN 0.730 nan 8.190 nan 0.000 0.447 847 Q N -0.806 118.983 119.800 -0.018 0.000 2.172 847 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 847 Q C 2.273 178.265 176.000 -0.013 0.000 0.964 847 Q CA 1.103 56.896 55.803 -0.016 0.000 0.855 847 Q CB -0.198 28.533 28.738 -0.012 0.000 0.918 847 Q HN 0.547 nan 8.270 nan 0.000 0.444 848 E N -0.101 120.093 120.200 -0.010 0.000 2.072 848 E HA -0.155 4.193 4.350 -0.003 0.000 0.191 848 E C 1.896 178.491 176.600 -0.007 0.000 0.985 848 E CA 0.621 57.018 56.400 -0.006 0.000 0.801 848 E CB -0.271 29.427 29.700 -0.003 0.000 0.750 848 E HN 0.260 nan 8.360 nan 0.000 0.452 849 L N 0.942 122.156 121.223 -0.015 0.000 2.017 849 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 849 L C 2.261 179.116 176.870 -0.026 0.000 1.073 849 L CA 1.467 56.294 54.840 -0.021 0.000 0.745 849 L CB -0.589 41.451 42.059 -0.032 0.000 0.894 849 L HN 0.064 nan 8.230 nan 0.000 0.432 850 L N -0.495 120.708 121.223 -0.034 0.000 2.131 850 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 850 L C 2.451 179.310 176.870 -0.019 0.000 1.092 850 L CA 1.102 55.916 54.840 -0.043 0.000 0.759 850 L CB -0.731 41.301 42.059 -0.046 0.000 0.903 850 L HN 0.421 nan 8.230 nan 0.000 0.435 851 A N -1.671 121.146 122.820 -0.006 0.000 2.178 851 A HA -0.078 4.240 4.320 -0.003 0.000 0.211 851 A C 0.740 178.337 177.584 0.021 0.000 1.157 851 A CA 0.121 52.163 52.037 0.008 0.000 0.780 851 A CB -0.248 18.756 19.000 0.006 0.000 0.828 851 A HN 0.226 nan 8.150 nan 0.000 0.476 852 D N 0.365 120.778 120.400 0.022 0.000 2.374 852 D HA 0.173 4.811 4.640 -0.003 0.000 0.240 852 D C 1.166 177.505 176.300 0.066 0.000 1.229 852 D CA -0.129 53.892 54.000 0.036 0.000 0.895 852 D CB 0.315 41.130 40.800 0.024 0.000 1.046 852 D HN 0.251 nan 8.370 nan 0.000 0.498 853 R N 1.320 121.863 120.500 0.072 0.000 2.152 853 R HA -0.093 4.245 4.340 -0.003 0.000 0.232 853 R C 1.863 178.232 176.300 0.116 0.000 1.117 853 R CA 1.485 57.645 56.100 0.100 0.000 0.981 853 R CB -0.239 30.107 30.300 0.077 0.000 0.870 853 R HN 0.498 nan 8.270 nan 0.000 0.451 854 T N -2.130 112.485 114.554 0.101 0.000 3.072 854 T HA 0.070 4.418 4.350 -0.003 0.000 0.266 854 T C 1.807 176.602 174.700 0.159 0.000 1.127 854 T CA 0.865 63.044 62.100 0.132 0.000 1.107 854 T CB 0.159 69.091 68.868 0.107 0.000 0.910 854 T HN 0.189 nan 8.240 nan 0.000 0.513 855 A N -1.031 121.846 122.820 0.096 0.000 2.169 855 A HA 0.525 4.843 4.320 -0.003 0.000 0.212 855 A C 1.433 179.083 177.584 0.111 0.000 1.153 855 A CA 0.274 52.316 52.037 0.008 0.000 0.756 855 A CB -0.356 18.642 19.000 -0.004 0.000 0.813 855 A HN 0.572 nan 8.150 nan 0.000 0.471 856 F N -0.976 118.986 119.950 0.019 0.000 1.826 856 F HA 0.122 4.647 4.527 -0.004 0.000 0.231 856 F C 1.520 177.381 175.800 0.103 0.000 1.252 856 F CA 0.579 58.608 58.000 0.048 0.000 1.294 856 F CB -0.155 38.849 39.000 0.007 0.000 1.951 856 F HN 0.089 nan 8.300 nan 0.000 0.188 857 E N -0.057 120.249 120.200 0.177 0.000 2.204 857 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 857 E C 0.139 176.736 176.600 -0.005 0.000 0.990 857 E CA 1.584 57.996 56.400 0.020 0.000 0.821 857 E CB -0.403 29.378 29.700 0.134 0.000 0.750 857 E HN 0.468 nan 8.360 nan 0.000 0.477 858 D N -0.223 120.210 120.400 0.056 0.000 2.501 858 D HA 0.098 4.736 4.640 -0.003 0.000 0.224 858 D C -0.654 175.694 176.300 0.081 0.000 1.202 858 D CA -0.398 53.627 54.000 0.043 0.000 0.829 858 D CB -0.326 40.503 40.800 0.049 0.000 1.023 858 D HN 0.012 nan 8.370 nan 0.000 0.499 859 F N 2.316 122.229 119.950 -0.061 0.000 2.504 859 F HA 0.143 4.668 4.527 -0.004 0.000 0.369 859 F C 0.548 176.307 175.800 -0.069 0.000 1.082 859 F CA -0.883 57.087 58.000 -0.050 0.000 1.216 859 F CB 0.693 39.668 39.000 -0.041 0.000 1.108 859 F HN -0.276 nan 8.300 nan 0.000 0.554 860 D N 6.130 126.170 120.400 -0.600 0.000 2.453 860 D HA 0.032 4.670 4.640 -0.003 0.000 0.223 860 D C 0.927 176.740 176.300 -0.812 0.000 1.183 860 D CA 0.149 53.837 54.000 -0.521 0.000 0.933 860 D CB 0.899 41.503 40.800 -0.327 0.000 1.038 860 D HN 0.497 nan 8.370 nan 0.000 0.513 861 V N 3.892 123.459 119.914 -0.579 0.000 2.626 861 V HA -0.146 3.972 4.120 -0.003 0.000 0.252 861 V C 1.297 177.253 176.094 -0.230 0.000 1.067 861 V CA 1.600 63.667 62.300 -0.389 0.000 1.081 861 V CB 0.039 31.803 31.823 -0.099 0.000 0.686 861 V HN 0.476 nan 8.190 nan 0.000 0.468 862 D N -0.114 120.166 120.400 -0.200 0.000 2.249 862 D HA 0.042 4.680 4.640 -0.003 0.000 0.205 862 D C 2.134 178.355 176.300 -0.131 0.000 0.962 862 D CA 1.252 55.174 54.000 -0.129 0.000 0.860 862 D CB 0.114 40.854 40.800 -0.100 0.000 0.955 862 D HN 0.520 nan 8.370 nan 0.000 0.505 863 A N 1.262 123.975 122.820 -0.178 0.000 1.897 863 A HA 0.026 4.344 4.320 -0.003 0.000 0.215 863 A C 2.312 179.817 177.584 -0.130 0.000 1.181 863 A CA 1.780 53.731 52.037 -0.143 0.000 0.620 863 A CB -0.505 18.402 19.000 -0.155 0.000 0.821 863 A HN 0.207 nan 8.150 nan 0.000 0.443 864 A N -0.025 122.685 122.820 -0.183 0.000 1.902 864 A HA 0.180 4.497 4.320 -0.003 0.000 0.217 864 A C 2.477 180.043 177.584 -0.030 0.000 1.181 864 A CA 1.970 53.964 52.037 -0.071 0.000 0.623 864 A CB -1.001 18.005 19.000 0.011 0.000 0.818 864 A HN 1.064 nan 8.150 nan 0.000 0.443 865 A N -0.263 122.531 122.820 -0.043 0.000 1.972 865 A HA 0.171 4.489 4.320 -0.003 0.000 0.219 865 A C 2.323 179.887 177.584 -0.033 0.000 1.169 865 A CA 1.880 53.903 52.037 -0.022 0.000 0.635 865 A CB -0.755 18.231 19.000 -0.024 0.000 0.810 865 A HN 1.075 nan 8.150 nan 0.000 0.446 866 A N -0.563 122.229 122.820 -0.046 0.000 2.167 866 A HA 0.095 4.413 4.320 -0.003 0.000 0.214 866 A C 1.251 178.808 177.584 -0.045 0.000 1.151 866 A CA -0.095 51.916 52.037 -0.044 0.000 0.735 866 A CB -0.138 18.833 19.000 -0.048 0.000 0.802 866 A HN 0.509 nan 8.150 nan 0.000 0.467 867 R N 0.452 120.924 120.500 -0.047 0.000 2.347 867 R HA 0.372 4.710 4.340 -0.003 0.000 0.304 867 R C 0.546 176.801 176.300 -0.076 0.000 1.072 867 R CA 0.195 56.264 56.100 -0.053 0.000 0.980 867 R CB 0.724 30.998 30.300 -0.044 0.000 0.986 867 R HN 0.299 nan 8.270 nan 0.000 0.448 868 G N 2.248 110.997 108.800 -0.084 0.000 2.467 868 G HA2 0.104 4.062 3.960 -0.003 0.000 0.257 868 G HA3 0.104 4.062 3.960 -0.003 0.000 0.257 868 G C 0.876 175.656 174.900 -0.200 0.000 1.227 868 G CA -0.648 44.381 45.100 -0.119 0.000 0.835 868 G HN 0.477 nan 8.290 nan 0.000 0.556 869 M N 1.825 121.212 119.600 -0.355 0.000 2.558 869 M HA 0.128 4.606 4.480 -0.003 0.000 0.255 869 M C 2.110 178.078 176.300 -0.554 0.000 1.113 869 M CA 0.498 55.383 55.300 -0.693 0.000 1.097 869 M CB -1.046 30.656 32.600 -1.497 0.000 1.426 869 M HN 1.134 nan 8.290 nan 0.000 0.488 870 A N 0.240 122.908 122.820 -0.252 0.000 2.799 870 A HA -0.227 4.091 4.320 -0.003 0.000 0.287 870 A C 0.862 178.505 177.584 0.098 0.000 1.484 870 A CA 0.801 52.804 52.037 -0.056 0.000 0.813 870 A CB -2.590 16.399 19.000 -0.018 0.000 1.009 870 A HN 0.388 nan 8.150 nan 0.000 0.545 871 F N -0.193 119.782 119.950 0.042 0.000 2.367 871 F HA 0.030 4.555 4.527 -0.004 0.000 0.298 871 F C 2.163 177.999 175.800 0.061 0.000 1.094 871 F CA 1.061 59.091 58.000 0.050 0.000 1.409 871 F CB -0.240 38.779 39.000 0.032 0.000 1.064 871 F HN 0.389 nan 8.300 nan 0.000 0.528 872 E N 0.134 120.469 120.200 0.226 0.000 2.072 872 E HA -0.157 4.191 4.350 -0.003 0.000 0.190 872 E C 2.344 179.026 176.600 0.137 0.000 0.982 872 E CA 0.519 57.011 56.400 0.152 0.000 0.803 872 E CB -0.370 29.393 29.700 0.104 0.000 0.755 872 E HN 0.340 nan 8.360 nan 0.000 0.453 873 R N 0.703 121.279 120.500 0.128 0.000 2.091 873 R HA -0.158 4.180 4.340 -0.003 0.000 0.238 873 R C 2.456 178.854 176.300 0.163 0.000 1.136 873 R CA 1.128 57.299 56.100 0.119 0.000 0.959 873 R CB -0.333 30.025 30.300 0.097 0.000 0.856 873 R HN 0.100 nan 8.270 nan 0.000 0.437 874 L N 1.120 122.466 121.223 0.206 0.000 2.017 874 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 874 L C 1.642 178.697 176.870 0.307 0.000 1.073 874 L CA 2.297 57.298 54.840 0.270 0.000 0.745 874 L CB -0.700 41.533 42.059 0.291 0.000 0.894 874 L HN 0.209 nan 8.230 nan 0.000 0.432 875 D N -1.709 118.835 120.400 0.240 0.000 2.219 875 D HA -0.218 4.420 4.640 -0.003 0.000 0.205 875 D C 2.122 178.518 176.300 0.161 0.000 0.970 875 D CA 0.708 54.839 54.000 0.218 0.000 0.851 875 D CB 0.090 40.986 40.800 0.160 0.000 0.943 875 D HN 0.385 nan 8.370 nan 0.000 0.488 876 Q N -0.206 119.674 119.800 0.134 0.000 2.172 876 Q HA 0.058 4.396 4.340 -0.003 0.000 0.200 876 Q C 1.975 178.033 176.000 0.098 0.000 0.964 876 Q CA 0.901 56.755 55.803 0.084 0.000 0.855 876 Q CB -0.215 28.564 28.738 0.068 0.000 0.918 876 Q HN 0.379 nan 8.270 nan 0.000 0.444 877 L N -0.458 120.875 121.223 0.184 0.000 2.141 877 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 877 L C 2.259 179.340 176.870 0.351 0.000 1.094 877 L CA 1.029 56.029 54.840 0.267 0.000 0.763 877 L CB -0.629 41.646 42.059 0.360 0.000 0.908 877 L HN 0.255 nan 8.230 nan 0.000 0.437 878 A N -0.496 122.476 122.820 0.254 0.000 1.930 878 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 878 A C 2.228 179.605 177.584 -0.345 0.000 1.175 878 A CA 1.689 53.588 52.037 -0.230 0.000 0.627 878 A CB -0.398 18.448 19.000 -0.258 0.000 0.815 878 A HN 0.338 nan 8.150 nan 0.000 0.443 879 M N 0.269 119.762 119.600 -0.179 0.000 2.086 879 M HA -0.139 4.339 4.480 -0.003 0.000 0.261 879 M C 1.206 177.392 176.300 -0.191 0.000 1.067 879 M CA 2.140 57.308 55.300 -0.220 0.000 1.116 879 M CB -0.482 32.055 32.600 -0.105 0.000 1.348 879 M HN 0.348 nan 8.290 nan 0.000 0.407 880 D N -0.856 119.480 120.400 -0.107 0.000 2.123 880 D HA -0.203 4.435 4.640 -0.003 0.000 0.196 880 D C 2.071 178.275 176.300 -0.160 0.000 0.992 880 D CA 1.343 55.269 54.000 -0.123 0.000 0.833 880 D CB -0.572 40.159 40.800 -0.114 0.000 0.954 880 D HN 0.505 nan 8.370 nan 0.000 0.455 881 H N -0.195 118.835 119.070 -0.067 0.000 2.357 881 H HA -0.042 4.512 4.556 -0.003 0.000 0.301 881 H C 2.202 177.428 175.328 -0.169 0.000 1.082 881 H CA 0.652 56.679 56.048 -0.034 0.000 1.342 881 H CB -0.352 29.488 29.762 0.130 0.000 1.389 881 H HN 0.109 nan 8.280 nan 0.000 0.511 882 L N 1.012 122.034 121.223 -0.335 0.000 2.042 882 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 882 L C 1.974 178.689 176.870 -0.257 0.000 1.076 882 L CA 1.505 56.043 54.840 -0.503 0.000 0.749 882 L CB -0.752 40.745 42.059 -0.937 0.000 0.893 882 L HN 0.138 nan 8.230 nan 0.000 0.432 883 L N -0.249 120.848 121.223 -0.210 0.000 2.599 883 L HA 0.209 4.547 4.340 -0.003 0.000 0.230 883 L C 1.472 178.289 176.870 -0.089 0.000 1.141 883 L CA 0.485 55.241 54.840 -0.140 0.000 0.877 883 L CB -0.905 41.078 42.059 -0.127 0.000 1.009 883 L HN 0.585 nan 8.230 nan 0.000 0.447 884 G N 0.404 109.163 108.800 -0.068 0.000 2.198 884 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.260 884 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.260 884 G C 0.708 175.576 174.900 -0.053 0.000 1.025 884 G CA 0.320 45.401 45.100 -0.031 0.000 0.769 884 G HN 0.486 nan 8.290 nan 0.000 0.507 885 A N -0.256 122.513 122.820 -0.085 0.000 2.327 885 A HA 0.650 4.968 4.320 -0.003 0.000 0.228 885 A C 1.203 178.724 177.584 -0.105 0.000 1.275 885 A CA 1.418 53.407 52.037 -0.080 0.000 0.875 885 A CB -0.188 18.765 19.000 -0.078 0.000 0.925 885 A HN 1.678 nan 8.150 nan 0.000 0.493 886 R N 0.000 120.416 120.500 -0.140 0.000 2.786 886 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 886 R CA 0.000 56.001 56.100 -0.166 0.000 0.921 886 R CB 0.000 30.150 30.300 -0.250 0.000 0.687 886 R HN 0.000 nan 8.270 nan 0.000 0.535