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 1qt1_1_B DATA FIRST_RESID 501 DATA SEQUENCE SYQPTPEDKF TFGLWTVGWQ GRDPFGDATR GALDPAESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GATDSERAEH IKRFRQGLDE TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA QTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTPFAIE PKPNEPRGDI LLPTIGHALA DATA SEQUENCE FIDGLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG PGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR AARLDELAQP TAGDGLQALL DATA SEQUENCE PDRSAFEDFD PDAAAARGMA FERLDQLAMD HLLGARG 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 0.000 174.304 174.600 -0.493 0.000 1.055 501 S CA 0.000 57.977 58.200 -0.372 0.000 1.107 501 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 502 Y N 1.730 122.066 120.300 0.061 0.000 2.915 502 Y HA 0.538 5.086 4.550 -0.003 0.000 0.350 502 Y C -0.004 175.952 175.900 0.093 0.000 1.061 502 Y CA -0.522 57.630 58.100 0.086 0.000 1.179 502 Y CB 0.990 39.505 38.460 0.092 0.000 1.180 502 Y HN 0.488 nan 8.280 nan 0.000 0.605 503 Q N 5.271 125.175 119.800 0.175 0.000 2.331 503 Q HA 0.413 4.752 4.340 -0.003 0.000 0.257 503 Q C -2.615 173.497 176.000 0.186 0.000 0.957 503 Q CA -2.225 53.668 55.803 0.151 0.000 0.923 503 Q CB 1.170 29.963 28.738 0.091 0.000 1.212 503 Q HN 0.265 nan 8.270 nan 0.000 0.443 504 P HA 0.197 nan 4.420 nan 0.000 0.274 504 P C -0.988 176.441 177.300 0.214 0.000 1.231 504 P CA -0.226 63.060 63.100 0.310 0.000 0.790 504 P CB 1.236 33.195 31.700 0.431 0.000 0.951 505 T N -2.655 112.010 114.554 0.185 0.000 2.864 505 T HA 0.412 4.760 4.350 -0.003 0.000 0.299 505 T C -2.407 172.357 174.700 0.106 0.000 1.166 505 T CA -1.991 60.181 62.100 0.120 0.000 1.007 505 T CB 1.230 70.142 68.868 0.073 0.000 1.219 505 T HN -0.023 nan 8.240 nan 0.000 0.506 506 P HA -0.079 nan 4.420 nan 0.000 0.218 506 P C 1.335 178.682 177.300 0.078 0.000 1.146 506 P CA 0.898 64.094 63.100 0.160 0.000 0.813 506 P CB 0.099 31.888 31.700 0.148 0.000 0.778 507 E N -0.478 119.718 120.200 -0.006 0.000 2.204 507 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 507 E C 1.238 177.700 176.600 -0.230 0.000 0.989 507 E CA 0.941 57.285 56.400 -0.094 0.000 0.824 507 E CB -0.754 28.912 29.700 -0.057 0.000 0.756 507 E HN 0.406 nan 8.360 nan 0.000 0.477 508 D N 0.599 120.834 120.400 -0.275 0.000 2.350 508 D HA -0.084 4.554 4.640 -0.003 0.000 0.216 508 D C 0.547 176.293 176.300 -0.923 0.000 0.968 508 D CA 0.426 54.066 54.000 -0.601 0.000 0.894 508 D CB 0.056 40.439 40.800 -0.696 0.000 0.909 508 D HN 0.006 nan 8.370 nan 0.000 0.520 509 K N -0.912 119.098 120.400 -0.650 0.000 3.281 509 K HA -0.183 4.135 4.320 -0.003 0.000 0.295 509 K C -0.822 175.519 176.600 -0.432 0.000 1.233 509 K CA 0.118 55.998 56.287 -0.678 0.000 0.866 509 K CB -1.759 30.337 32.500 -0.674 0.000 1.265 509 K HN 0.040 nan 8.250 nan 0.000 0.482 510 F N 0.967 120.876 119.950 -0.068 0.000 2.472 510 F HA 0.252 4.777 4.527 -0.003 0.000 0.364 510 F C 1.455 177.296 175.800 0.068 0.000 1.090 510 F CA 0.006 57.983 58.000 -0.039 0.000 1.188 510 F CB 0.636 39.741 39.000 0.175 0.000 1.105 510 F HN 0.086 nan 8.300 nan 0.000 0.536 511 T N 0.134 114.744 114.554 0.094 0.000 2.930 511 T HA 0.835 5.183 4.350 -0.003 0.000 0.290 511 T C -1.028 173.631 174.700 -0.069 0.000 1.052 511 T CA -0.828 61.401 62.100 0.215 0.000 1.017 511 T CB 1.813 70.871 68.868 0.316 0.000 1.137 511 T HN 0.175 nan 8.240 nan 0.000 0.511 512 F N -0.569 119.520 119.950 0.231 0.000 2.591 512 F HA 0.662 5.187 4.527 -0.004 0.000 0.309 512 F C 0.730 176.548 175.800 0.030 0.000 1.098 512 F CA -0.827 57.203 58.000 0.051 0.000 0.937 512 F CB 2.292 41.381 39.000 0.149 0.000 1.250 512 F HN 1.044 nan 8.300 nan 0.000 0.447 513 G N 1.973 110.680 108.800 -0.154 0.000 2.476 513 G HA2 0.417 4.376 3.960 -0.003 0.000 0.269 513 G HA3 0.417 4.376 3.960 -0.003 0.000 0.269 513 G C 0.746 175.433 174.900 -0.354 0.000 1.195 513 G CA -0.572 44.154 45.100 -0.624 0.000 0.843 513 G HN 0.797 nan 8.290 nan 0.000 0.545 514 L N 0.382 121.658 121.223 0.088 0.000 2.127 514 L HA -0.093 4.245 4.340 -0.003 0.000 0.211 514 L C 2.511 179.528 176.870 0.245 0.000 1.089 514 L CA 1.498 56.486 54.840 0.248 0.000 0.757 514 L CB -0.254 42.024 42.059 0.365 0.000 0.899 514 L HN 0.932 nan 8.230 nan 0.000 0.434 515 W N -0.145 121.337 121.300 0.304 0.000 2.825 515 W HA -0.042 4.615 4.660 -0.004 0.000 0.243 515 W C 2.167 178.808 176.519 0.204 0.000 1.293 515 W CA 0.822 58.330 57.345 0.271 0.000 1.403 515 W CB -1.188 28.470 29.460 0.330 0.000 1.134 515 W HN 0.062 nan 8.180 nan 0.000 0.666 516 T N -0.473 113.864 114.554 -0.361 0.000 2.739 516 T HA -0.185 4.163 4.350 -0.003 0.000 0.246 516 T C 1.875 176.447 174.700 -0.214 0.000 1.058 516 T CA 2.094 63.993 62.100 -0.336 0.000 1.184 516 T CB -1.201 67.484 68.868 -0.307 0.000 0.887 516 T HN 0.303 nan 8.240 nan 0.000 0.408 517 V N 0.311 120.143 119.914 -0.137 0.000 2.720 517 V HA 0.246 4.364 4.120 -0.003 0.000 0.256 517 V C 2.602 178.644 176.094 -0.088 0.000 1.082 517 V CA 1.533 63.717 62.300 -0.193 0.000 1.101 517 V CB -1.688 29.977 31.823 -0.264 0.000 0.693 517 V HN 0.639 nan 8.190 nan 0.000 0.479 518 G N -1.271 107.562 108.800 0.056 0.000 2.813 518 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.209 518 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.209 518 G C 0.324 175.350 174.900 0.211 0.000 1.150 518 G CA -0.270 44.916 45.100 0.143 0.000 0.785 518 G HN 0.649 nan 8.290 nan 0.000 0.535 519 W N 1.999 123.313 121.300 0.023 0.000 2.417 519 W HA 0.191 4.849 4.660 -0.004 0.000 0.332 519 W C 1.097 177.626 176.519 0.016 0.000 1.413 519 W CA -0.325 57.044 57.345 0.039 0.000 1.299 519 W CB 0.550 30.007 29.460 -0.005 0.000 1.304 519 W HN 0.169 nan 8.180 nan 0.000 0.565 520 Q N 4.239 123.787 119.800 -0.420 0.000 2.451 520 Q HA 0.127 4.465 4.340 -0.003 0.000 0.206 520 Q C 1.637 177.128 176.000 -0.848 0.000 0.947 520 Q CA 0.742 56.265 55.803 -0.466 0.000 0.937 520 Q CB 0.173 28.774 28.738 -0.229 0.000 1.025 520 Q HN 0.984 nan 8.270 nan 0.000 0.511 521 G N 1.660 109.336 108.800 -1.873 0.000 2.141 521 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.231 521 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.231 521 G C -0.190 174.184 174.900 -0.876 0.000 0.984 521 G CA -0.418 43.526 45.100 -1.927 0.000 0.660 521 G HN 0.207 nan 8.290 nan 0.000 0.525 522 R N 1.176 121.368 120.500 -0.514 0.000 2.401 522 R HA 0.475 4.813 4.340 -0.003 0.000 0.299 522 R C 0.069 176.483 176.300 0.191 0.000 1.064 522 R CA 0.521 56.569 56.100 -0.087 0.000 1.000 522 R CB 0.437 30.725 30.300 -0.019 0.000 0.973 522 R HN 0.567 nan 8.270 nan 0.000 0.438 523 D N 2.771 123.263 120.400 0.154 0.000 2.497 523 D HA 0.250 4.888 4.640 -0.003 0.000 0.243 523 D C -1.815 174.505 176.300 0.034 0.000 1.039 523 D CA -2.001 52.120 54.000 0.202 0.000 1.052 523 D CB 0.623 41.576 40.800 0.255 0.000 1.344 523 D HN 0.123 nan 8.370 nan 0.000 0.553 524 P HA -0.093 nan 4.420 nan 0.000 0.220 524 P C 0.234 177.196 177.300 -0.562 0.000 1.144 524 P CA 1.048 63.933 63.100 -0.357 0.000 0.800 524 P CB -0.028 31.359 31.700 -0.522 0.000 0.772 525 F N -0.493 119.450 119.950 -0.013 0.000 2.698 525 F HA 0.522 5.050 4.527 0.001 0.000 0.304 525 F C 1.339 177.128 175.800 -0.019 0.000 1.108 525 F CA -0.165 57.822 58.000 -0.021 0.000 1.263 525 F CB 0.737 39.715 39.000 -0.036 0.000 1.013 525 F HN -0.081 nan 8.300 nan 0.000 0.532 526 G N -0.909 107.941 108.800 0.084 0.000 2.601 526 G HA2 0.375 4.333 3.960 -0.003 0.000 0.291 526 G HA3 0.375 4.333 3.960 -0.003 0.000 0.291 526 G C -1.795 173.103 174.900 -0.004 0.000 1.456 526 G CA -0.754 44.373 45.100 0.045 0.000 0.804 526 G HN -0.218 nan 8.290 nan 0.000 0.499 527 D N 0.141 120.525 120.400 -0.026 0.000 2.383 527 D HA 0.535 5.173 4.640 -0.003 0.000 0.248 527 D C 1.011 177.248 176.300 -0.105 0.000 1.170 527 D CA 0.368 54.336 54.000 -0.054 0.000 0.977 527 D CB 1.345 42.117 40.800 -0.046 0.000 1.120 527 D HN 0.647 nan 8.370 nan 0.000 0.481 528 A N 0.005 122.747 122.820 -0.130 0.000 2.531 528 A HA 0.242 4.560 4.320 -0.003 0.000 0.236 528 A C 1.148 178.614 177.584 -0.197 0.000 1.062 528 A CA 0.441 52.355 52.037 -0.205 0.000 0.760 528 A CB -0.093 18.810 19.000 -0.162 0.000 0.995 528 A HN 0.625 nan 8.150 nan 0.000 0.501 529 T N -0.231 114.163 114.554 -0.267 0.000 3.001 529 T HA 0.302 4.650 4.350 -0.003 0.000 0.251 529 T C 0.683 175.224 174.700 -0.264 0.000 1.040 529 T CA 0.042 62.005 62.100 -0.229 0.000 0.985 529 T CB 0.070 68.801 68.868 -0.228 0.000 1.011 529 T HN 0.658 nan 8.240 nan 0.000 0.509 530 R N 0.141 120.461 120.500 -0.300 0.000 2.807 530 R HA 0.667 5.006 4.340 -0.003 0.000 0.276 530 R C 0.199 176.413 176.300 -0.142 0.000 0.979 530 R CA -0.920 54.976 56.100 -0.339 0.000 0.928 530 R CB 1.806 31.810 30.300 -0.494 0.000 1.191 530 R HN 0.279 nan 8.270 nan 0.000 0.471 531 G N 0.283 109.078 108.800 -0.007 0.000 2.599 531 G HA2 0.449 4.408 3.960 -0.003 0.000 0.264 531 G HA3 0.449 4.408 3.960 -0.003 0.000 0.264 531 G C -0.410 174.629 174.900 0.231 0.000 1.200 531 G CA -0.454 44.726 45.100 0.133 0.000 0.896 531 G HN 0.622 nan 8.290 nan 0.000 0.536 532 A N -0.415 122.496 122.820 0.151 0.000 2.386 532 A HA 0.560 4.878 4.320 -0.003 0.000 0.248 532 A C -0.015 177.644 177.584 0.126 0.000 1.082 532 A CA -0.207 51.910 52.037 0.134 0.000 0.789 532 A CB 0.350 19.407 19.000 0.095 0.000 1.025 532 A HN 0.577 nan 8.150 nan 0.000 0.490 533 L N 1.444 122.728 121.223 0.101 0.000 2.307 533 L HA 0.277 4.615 4.340 -0.003 0.000 0.284 533 L C -0.329 176.589 176.870 0.080 0.000 1.023 533 L CA -0.752 54.113 54.840 0.041 0.000 0.810 533 L CB 1.667 43.749 42.059 0.038 0.000 1.231 533 L HN 0.891 nan 8.230 nan 0.000 0.423 534 D N 4.815 125.255 120.400 0.068 0.000 2.390 534 D HA 0.104 4.742 4.640 -0.003 0.000 0.249 534 D C -1.724 174.653 176.300 0.128 0.000 1.144 534 D CA -1.241 52.817 54.000 0.096 0.000 0.880 534 D CB 1.513 42.360 40.800 0.079 0.000 1.182 534 D HN 0.193 nan 8.370 nan 0.000 0.451 535 P HA -0.185 nan 4.420 nan 0.000 0.216 535 P C 0.887 178.353 177.300 0.276 0.000 1.153 535 P CA 1.901 65.129 63.100 0.213 0.000 0.858 535 P CB 0.068 31.852 31.700 0.141 0.000 0.789 536 A N -0.286 122.672 122.820 0.229 0.000 1.940 536 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 536 A C 2.319 179.956 177.584 0.087 0.000 1.176 536 A CA 1.825 53.956 52.037 0.157 0.000 0.631 536 A CB -1.245 17.819 19.000 0.107 0.000 0.814 536 A HN 0.212 nan 8.150 nan 0.000 0.446 537 E N -0.196 120.051 120.200 0.080 0.000 2.106 537 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 537 E C 2.108 178.738 176.600 0.049 0.000 0.984 537 E CA 1.142 57.563 56.400 0.034 0.000 0.806 537 E CB -0.036 29.677 29.700 0.021 0.000 0.750 537 E HN 0.577 nan 8.360 nan 0.000 0.458 538 S N 0.099 115.886 115.700 0.145 0.000 2.368 538 S HA -0.140 4.328 4.470 -0.003 0.000 0.225 538 S C 2.049 176.724 174.600 0.124 0.000 1.030 538 S CA 1.084 59.422 58.200 0.229 0.000 0.999 538 S CB -0.188 63.182 63.200 0.283 0.000 0.844 538 S HN 0.138 nan 8.310 nan 0.000 0.459 539 V N 2.153 122.140 119.914 0.121 0.000 2.287 539 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 539 V C 2.471 178.551 176.094 -0.024 0.000 1.053 539 V CA 1.800 64.137 62.300 0.062 0.000 1.027 539 V CB -0.623 31.206 31.823 0.010 0.000 0.646 539 V HN 0.400 nan 8.190 nan 0.000 0.447 540 R N -0.456 120.012 120.500 -0.053 0.000 2.075 540 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 540 R C 2.535 178.732 176.300 -0.172 0.000 1.126 540 R CA 1.228 57.270 56.100 -0.098 0.000 0.963 540 R CB -0.336 29.910 30.300 -0.090 0.000 0.858 540 R HN 0.480 nan 8.270 nan 0.000 0.435 541 R N 0.629 120.966 120.500 -0.272 0.000 2.075 541 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 541 R C 2.365 178.400 176.300 -0.441 0.000 1.126 541 R CA 1.057 56.839 56.100 -0.531 0.000 0.963 541 R CB -0.396 29.246 30.300 -1.096 0.000 0.858 541 R HN 0.221 nan 8.270 nan 0.000 0.435 542 L N 0.371 121.438 121.223 -0.260 0.000 2.083 542 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 542 L C 2.698 179.540 176.870 -0.045 0.000 1.083 542 L CA 1.114 55.881 54.840 -0.122 0.000 0.752 542 L CB -0.579 41.481 42.059 0.003 0.000 0.899 542 L HN 0.229 nan 8.230 nan 0.000 0.433 543 A N 0.055 122.845 122.820 -0.050 0.000 1.902 543 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 543 A C 2.133 179.694 177.584 -0.038 0.000 1.181 543 A CA 1.647 53.670 52.037 -0.023 0.000 0.623 543 A CB -0.444 18.530 19.000 -0.043 0.000 0.818 543 A HN 0.441 nan 8.150 nan 0.000 0.443 544 E N -0.236 119.906 120.200 -0.096 0.000 2.209 544 E HA -0.124 4.224 4.350 -0.003 0.000 0.196 544 E C 1.610 178.169 176.600 -0.069 0.000 0.993 544 E CA 0.938 57.279 56.400 -0.097 0.000 0.819 544 E CB -0.240 29.363 29.700 -0.161 0.000 0.745 544 E HN 0.627 nan 8.360 nan 0.000 0.477 545 L N -0.864 120.317 121.223 -0.070 0.000 2.492 545 L HA 0.103 4.441 4.340 -0.003 0.000 0.223 545 L C 1.369 178.281 176.870 0.070 0.000 1.132 545 L CA 0.523 55.353 54.840 -0.017 0.000 0.850 545 L CB 0.095 42.129 42.059 -0.042 0.000 0.966 545 L HN 0.330 nan 8.230 nan 0.000 0.454 546 G N -0.129 108.725 108.800 0.090 0.000 2.148 546 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.203 546 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.203 546 G C 0.340 175.389 174.900 0.248 0.000 0.993 546 G CA -0.124 45.068 45.100 0.154 0.000 0.661 546 G HN 0.437 nan 8.290 nan 0.000 0.518 547 A N -0.595 122.381 122.820 0.260 0.000 2.406 547 A HA 0.639 4.957 4.320 -0.003 0.000 0.243 547 A C 0.898 178.658 177.584 0.293 0.000 1.082 547 A CA 1.210 53.479 52.037 0.387 0.000 0.786 547 A CB 0.403 19.663 19.000 0.432 0.000 1.029 547 A HN 1.143 nan 8.150 nan 0.000 0.495 548 H N -0.099 119.095 119.070 0.206 0.000 2.451 548 H HA 0.410 4.964 4.556 -0.003 0.000 0.294 548 H C 0.779 176.174 175.328 0.112 0.000 1.028 548 H CA 1.446 57.556 56.048 0.103 0.000 1.349 548 H CB 0.319 30.099 29.762 0.029 0.000 1.444 548 H HN 0.942 nan 8.280 nan 0.000 0.538 549 G N -0.749 108.143 108.800 0.153 0.000 2.488 549 G HA2 0.447 4.405 3.960 -0.003 0.000 0.301 549 G HA3 0.447 4.405 3.960 -0.003 0.000 0.301 549 G C -1.545 173.513 174.900 0.264 0.000 1.339 549 G CA -0.303 44.856 45.100 0.098 0.000 0.803 549 G HN 0.543 nan 8.290 nan 0.000 0.482 550 V N -2.420 117.657 119.914 0.271 0.000 3.102 550 V HA 0.993 5.111 4.120 -0.003 0.000 0.312 550 V C 0.046 176.385 176.094 0.409 0.000 1.135 550 V CA -0.107 62.416 62.300 0.372 0.000 1.022 550 V CB 1.329 33.393 31.823 0.402 0.000 1.056 550 V HN 1.648 nan 8.190 nan 0.000 0.436 551 T N -0.409 114.400 114.554 0.424 0.000 2.901 551 T HA 0.942 5.290 4.350 -0.003 0.000 0.293 551 T C -0.941 174.092 174.700 0.554 0.000 1.084 551 T CA -0.551 61.775 62.100 0.377 0.000 1.008 551 T CB 2.087 71.067 68.868 0.186 0.000 1.170 551 T HN 1.993 nan 8.240 nan 0.000 0.509 552 F N -1.691 118.464 119.950 0.342 0.000 2.678 552 F HA 0.722 5.247 4.527 -0.003 0.000 0.308 552 F C -1.215 174.693 175.800 0.180 0.000 1.118 552 F CA -1.377 56.849 58.000 0.377 0.000 0.959 552 F CB 0.574 39.667 39.000 0.156 0.000 1.305 552 F HN 0.753 nan 8.300 nan 0.000 0.443 553 H N 1.326 120.551 119.070 0.258 0.000 2.482 553 H HA 0.249 4.803 4.556 -0.003 0.000 0.344 553 H C 0.454 175.943 175.328 0.268 0.000 1.151 553 H CA 0.408 56.475 56.048 0.031 0.000 1.300 553 H CB 1.221 30.963 29.762 -0.033 0.000 1.494 553 H HN 0.708 nan 8.280 nan 0.000 0.542 554 D N 0.992 121.585 120.400 0.323 0.000 2.133 554 D HA -0.223 4.415 4.640 -0.003 0.000 0.192 554 D C 0.716 177.151 176.300 0.226 0.000 1.001 554 D CA 1.451 55.652 54.000 0.335 0.000 0.844 554 D CB -0.223 40.705 40.800 0.214 0.000 0.944 554 D HN 0.519 nan 8.370 nan 0.000 0.447 555 D N 0.187 120.690 120.400 0.171 0.000 2.348 555 D HA -0.067 4.571 4.640 -0.003 0.000 0.216 555 D C 1.195 177.561 176.300 0.111 0.000 0.970 555 D CA 0.589 54.658 54.000 0.115 0.000 0.889 555 D CB -0.132 40.715 40.800 0.078 0.000 0.912 555 D HN 0.315 nan 8.370 nan 0.000 0.524 556 D N -0.186 120.332 120.400 0.196 0.000 2.213 556 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 556 D C 2.008 178.353 176.300 0.076 0.000 0.961 556 D CA 0.221 54.347 54.000 0.210 0.000 0.853 556 D CB 0.190 41.231 40.800 0.402 0.000 0.967 556 D HN 0.180 nan 8.370 nan 0.000 0.496 557 L N 0.110 121.335 121.223 0.003 0.000 2.168 557 L HA 0.230 4.568 4.340 -0.003 0.000 0.203 557 L C 0.347 177.089 176.870 -0.215 0.000 1.078 557 L CA 0.984 55.692 54.840 -0.221 0.000 0.780 557 L CB 0.243 41.984 42.059 -0.529 0.000 0.939 557 L HN -0.200 nan 8.230 nan 0.000 0.451 558 I N 0.712 121.195 120.570 -0.146 0.000 2.418 558 I HA 0.346 4.514 4.170 -0.003 0.000 0.287 558 I C -2.256 173.773 176.117 -0.146 0.000 1.008 558 I CA -1.991 59.184 61.300 -0.209 0.000 1.104 558 I CB 1.472 39.425 38.000 -0.078 0.000 1.264 558 I HN -0.046 nan 8.210 nan 0.000 0.438 559 P HA -0.040 nan 4.420 nan 0.000 0.265 559 P C -0.440 176.886 177.300 0.043 0.000 1.193 559 P CA -0.087 62.983 63.100 -0.051 0.000 0.765 559 P CB 0.277 31.941 31.700 -0.060 0.000 0.823 560 F N 2.989 122.926 119.950 -0.022 0.000 2.608 560 F HA 0.243 4.768 4.527 -0.003 0.000 0.380 560 F C 1.585 177.380 175.800 -0.008 0.000 1.083 560 F CA 1.907 59.901 58.000 -0.009 0.000 1.266 560 F CB -0.187 38.812 39.000 -0.001 0.000 1.076 560 F HN 0.675 nan 8.300 nan 0.000 0.574 561 G N 3.501 112.018 108.800 -0.472 0.000 2.179 561 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.260 561 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.260 561 G C 0.244 175.089 174.900 -0.091 0.000 0.977 561 G CA 0.003 44.950 45.100 -0.254 0.000 0.641 561 G HN 1.353 nan 8.290 nan 0.000 0.533 562 A N 0.132 122.916 122.820 -0.060 0.000 2.462 562 A HA 0.635 4.954 4.320 -0.003 0.000 0.243 562 A C 0.970 178.550 177.584 -0.006 0.000 1.076 562 A CA 1.378 53.416 52.037 0.002 0.000 0.773 562 A CB 0.314 19.333 19.000 0.032 0.000 1.010 562 A HN 1.483 nan 8.150 nan 0.000 0.493 563 T N 0.165 114.730 114.554 0.019 0.000 2.802 563 T HA 0.106 4.454 4.350 -0.003 0.000 0.305 563 T C 0.867 175.580 174.700 0.022 0.000 1.053 563 T CA 0.179 62.287 62.100 0.013 0.000 1.058 563 T CB 0.158 69.037 68.868 0.018 0.000 0.988 563 T HN 0.593 nan 8.240 nan 0.000 0.539 564 D N 1.301 121.711 120.400 0.015 0.000 2.182 564 D HA -0.061 4.577 4.640 -0.003 0.000 0.201 564 D C 2.187 178.505 176.300 0.030 0.000 0.986 564 D CA 1.158 55.170 54.000 0.022 0.000 0.847 564 D CB -0.286 40.524 40.800 0.017 0.000 0.942 564 D HN 0.448 nan 8.370 nan 0.000 0.467 565 S N -0.183 115.533 115.700 0.027 0.000 2.357 565 S HA -0.118 4.350 4.470 -0.003 0.000 0.221 565 S C 1.751 176.369 174.600 0.029 0.000 1.031 565 S CA 0.924 59.138 58.200 0.023 0.000 0.982 565 S CB 0.027 63.237 63.200 0.016 0.000 0.853 565 S HN 0.254 nan 8.310 nan 0.000 0.458 566 E N 0.612 120.842 120.200 0.049 0.000 2.106 566 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 566 E C 2.322 179.029 176.600 0.179 0.000 0.984 566 E CA 0.716 57.166 56.400 0.084 0.000 0.806 566 E CB -0.151 29.633 29.700 0.139 0.000 0.750 566 E HN 0.352 nan 8.360 nan 0.000 0.458 567 R N 0.942 121.531 120.500 0.149 0.000 2.080 567 R HA -0.191 4.148 4.340 -0.003 0.000 0.236 567 R C 2.273 178.642 176.300 0.115 0.000 1.137 567 R CA 1.595 57.779 56.100 0.140 0.000 0.943 567 R CB -0.298 30.041 30.300 0.066 0.000 0.846 567 R HN 0.162 nan 8.270 nan 0.000 0.431 568 A N 0.551 123.412 122.820 0.068 0.000 1.933 568 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 568 A C 1.970 179.575 177.584 0.034 0.000 1.175 568 A CA 1.770 53.836 52.037 0.049 0.000 0.628 568 A CB -0.454 18.566 19.000 0.033 0.000 0.814 568 A HN 0.534 nan 8.150 nan 0.000 0.444 569 E N -1.001 119.199 120.200 -0.000 0.000 2.077 569 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 569 E C 1.994 178.546 176.600 -0.081 0.000 0.989 569 E CA 1.286 57.643 56.400 -0.072 0.000 0.800 569 E CB -0.183 29.420 29.700 -0.161 0.000 0.746 569 E HN 0.729 nan 8.360 nan 0.000 0.452 570 H N -0.307 118.774 119.070 0.019 0.000 2.357 570 H HA -0.072 4.483 4.556 -0.003 0.000 0.301 570 H C 2.261 177.602 175.328 0.022 0.000 1.082 570 H CA 1.348 57.404 56.048 0.014 0.000 1.342 570 H CB -0.090 29.667 29.762 -0.009 0.000 1.389 570 H HN 0.239 nan 8.280 nan 0.000 0.511 571 I N 0.726 121.378 120.570 0.137 0.000 2.315 571 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 571 I C 2.675 178.871 176.117 0.133 0.000 1.117 571 I CA 1.014 62.380 61.300 0.109 0.000 1.404 571 I CB -0.137 37.909 38.000 0.076 0.000 1.071 571 I HN 0.103 nan 8.210 nan 0.000 0.419 572 K N 1.259 121.710 120.400 0.084 0.000 2.026 572 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 572 K C 2.327 178.966 176.600 0.065 0.000 1.048 572 K CA 1.427 57.748 56.287 0.058 0.000 0.929 572 K CB -0.002 32.514 32.500 0.026 0.000 0.713 572 K HN 0.176 nan 8.250 nan 0.000 0.439 573 R N -0.617 119.928 120.500 0.075 0.000 2.096 573 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 573 R C 2.272 178.653 176.300 0.135 0.000 1.127 573 R CA 1.539 57.687 56.100 0.080 0.000 0.968 573 R CB -0.398 29.945 30.300 0.072 0.000 0.861 573 R HN 0.227 nan 8.270 nan 0.000 0.440 574 F N 1.713 121.661 119.950 -0.003 0.000 2.084 574 F HA -0.101 4.424 4.527 -0.003 0.000 0.296 574 F C 2.274 178.062 175.800 -0.021 0.000 1.111 574 F CA 1.373 59.363 58.000 -0.018 0.000 1.224 574 F CB -0.087 38.879 39.000 -0.058 0.000 0.991 574 F HN -0.211 nan 8.300 nan 0.000 0.471 575 R N 0.008 120.523 120.500 0.025 0.000 2.105 575 R HA -0.238 4.100 4.340 -0.003 0.000 0.239 575 R C 2.325 178.561 176.300 -0.107 0.000 1.135 575 R CA 1.698 57.743 56.100 -0.091 0.000 0.967 575 R CB -0.694 29.607 30.300 0.001 0.000 0.861 575 R HN 0.502 nan 8.270 nan 0.000 0.442 576 Q N -0.024 119.745 119.800 -0.052 0.000 2.061 576 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 576 Q C 2.021 177.972 176.000 -0.081 0.000 0.984 576 Q CA 1.950 57.724 55.803 -0.049 0.000 0.846 576 Q CB -0.285 28.442 28.738 -0.019 0.000 0.902 576 Q HN 0.412 nan 8.270 nan 0.000 0.421 577 G N 0.888 109.627 108.800 -0.102 0.000 2.422 577 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.218 577 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.218 577 G C 1.407 176.200 174.900 -0.177 0.000 1.146 577 G CA 0.748 45.776 45.100 -0.120 0.000 0.769 577 G HN 0.310 nan 8.290 nan 0.000 0.547 578 L N 0.430 121.482 121.223 -0.286 0.000 2.017 578 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 578 L C 2.598 179.373 176.870 -0.158 0.000 1.073 578 L CA 1.339 56.014 54.840 -0.274 0.000 0.745 578 L CB -0.460 41.381 42.059 -0.363 0.000 0.894 578 L HN 0.083 nan 8.230 nan 0.000 0.432 579 D N 0.152 120.475 120.400 -0.129 0.000 2.104 579 D HA -0.196 4.442 4.640 -0.003 0.000 0.194 579 D C 2.128 178.386 176.300 -0.071 0.000 0.994 579 D CA 1.293 55.243 54.000 -0.084 0.000 0.830 579 D CB -0.124 40.638 40.800 -0.064 0.000 0.959 579 D HN 0.403 nan 8.370 nan 0.000 0.452 580 E N -0.519 119.638 120.200 -0.072 0.000 2.204 580 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 580 E C 1.862 178.427 176.600 -0.058 0.000 0.989 580 E CA 1.417 57.783 56.400 -0.058 0.000 0.824 580 E CB 0.032 29.700 29.700 -0.053 0.000 0.756 580 E HN 0.404 nan 8.360 nan 0.000 0.477 581 T N -3.827 110.684 114.554 -0.072 0.000 3.014 581 T HA 0.260 4.608 4.350 -0.003 0.000 0.250 581 T C 1.585 176.248 174.700 -0.063 0.000 1.060 581 T CA 0.311 62.372 62.100 -0.065 0.000 1.040 581 T CB 0.722 69.547 68.868 -0.072 0.000 0.971 581 T HN 0.225 nan 8.240 nan 0.000 0.497 582 G N 1.957 110.713 108.800 -0.074 0.000 2.143 582 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.248 582 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.248 582 G C 0.094 174.935 174.900 -0.098 0.000 0.991 582 G CA 0.137 45.193 45.100 -0.073 0.000 0.689 582 G HN 0.461 nan 8.290 nan 0.000 0.522 583 M N 0.072 119.608 119.600 -0.107 0.000 2.238 583 M HA 0.324 4.802 4.480 -0.003 0.000 0.347 583 M C 0.886 177.103 176.300 -0.139 0.000 1.173 583 M CA 0.603 55.831 55.300 -0.120 0.000 1.147 583 M CB 0.787 33.336 32.600 -0.085 0.000 1.547 583 M HN 0.185 nan 8.290 nan 0.000 0.455 584 K N 1.039 121.329 120.400 -0.183 0.000 2.139 584 K HA 0.642 4.960 4.320 -0.003 0.000 0.243 584 K C -0.906 175.694 176.600 0.001 0.000 0.983 584 K CA -0.767 55.443 56.287 -0.128 0.000 0.890 584 K CB 1.629 33.990 32.500 -0.231 0.000 1.090 584 K HN 0.387 nan 8.250 nan 0.000 0.445 585 V N 3.329 123.289 119.914 0.076 0.000 2.276 585 V HA 0.157 4.275 4.120 -0.003 0.000 0.268 585 V C -2.209 173.976 176.094 0.152 0.000 1.032 585 V CA -1.216 61.203 62.300 0.199 0.000 0.810 585 V CB 0.941 32.959 31.823 0.325 0.000 1.060 585 V HN 0.655 nan 8.190 nan 0.000 0.446 586 P HA 0.068 nan 4.420 nan 0.000 0.227 586 P C 0.321 177.660 177.300 0.066 0.000 1.161 586 P CA 0.828 64.001 63.100 0.121 0.000 0.788 586 P CB 0.407 32.216 31.700 0.182 0.000 0.822 587 M N -0.636 118.978 119.600 0.022 0.000 2.470 587 M HA 0.667 5.145 4.480 -0.003 0.000 0.285 587 M C -2.077 174.075 176.300 -0.247 0.000 1.213 587 M CA -0.969 54.235 55.300 -0.160 0.000 0.901 587 M CB 2.351 34.718 32.600 -0.388 0.000 1.718 587 M HN -0.172 nan 8.290 nan 0.000 0.469 588 A N 1.870 124.433 122.820 -0.430 0.000 2.566 588 A HA 0.926 5.244 4.320 -0.003 0.000 0.292 588 A C -1.069 175.940 177.584 -0.958 0.000 1.112 588 A CA -0.451 51.131 52.037 -0.759 0.000 0.707 588 A CB 2.018 20.527 19.000 -0.817 0.000 1.302 588 A HN 0.872 nan 8.150 nan 0.000 0.409 589 T N -0.760 113.236 114.554 -0.929 0.000 2.762 589 T HA 0.692 5.040 4.350 -0.003 0.000 0.301 589 T C -1.090 173.395 174.700 -0.358 0.000 1.299 589 T CA -0.010 61.585 62.100 -0.841 0.000 1.005 589 T CB 1.580 70.079 68.868 -0.615 0.000 1.377 589 T HN 0.910 nan 8.240 nan 0.000 0.504 590 T N 3.071 117.586 114.554 -0.065 0.000 2.855 590 T HA 0.463 4.811 4.350 -0.003 0.000 0.281 590 T C -0.279 174.485 174.700 0.106 0.000 1.007 590 T CA -0.772 61.385 62.100 0.095 0.000 1.009 590 T CB 1.037 69.977 68.868 0.120 0.000 0.983 590 T HN 0.541 nan 8.240 nan 0.000 0.455 591 N N 3.015 121.697 118.700 -0.030 0.000 2.439 591 N HA 0.166 4.904 4.740 -0.003 0.000 0.243 591 N C -0.597 174.574 175.510 -0.566 0.000 1.088 591 N CA -0.292 52.495 53.050 -0.438 0.000 0.940 591 N CB 0.025 38.149 38.487 -0.605 0.000 1.180 591 N HN 0.572 nan 8.380 nan 0.000 0.505 592 L N 4.879 125.754 121.223 -0.579 0.000 3.100 592 L HA 0.297 4.635 4.340 -0.003 0.000 0.259 592 L C -0.064 176.436 176.870 -0.616 0.000 1.316 592 L CA -0.215 54.006 54.840 -1.032 0.000 0.992 592 L CB -0.370 41.104 42.059 -0.975 0.000 1.390 592 L HN 0.496 nan 8.230 nan 0.000 0.550 593 F N -5.396 114.392 119.950 -0.269 0.000 2.897 593 F HA 0.205 4.731 4.527 -0.003 0.000 0.377 593 F C 1.495 177.319 175.800 0.041 0.000 0.917 593 F CA -0.221 57.716 58.000 -0.106 0.000 1.079 593 F CB -0.122 38.771 39.000 -0.177 0.000 1.068 593 F HN -0.234 nan 8.300 nan 0.000 0.581 594 T N -0.229 114.199 114.554 -0.210 0.000 2.814 594 T HA -0.048 4.300 4.350 -0.003 0.000 0.254 594 T C 0.691 175.381 174.700 -0.016 0.000 1.037 594 T CA 1.076 63.142 62.100 -0.056 0.000 1.143 594 T CB -0.484 68.275 68.868 -0.181 0.000 0.866 594 T HN 0.326 nan 8.240 nan 0.000 0.431 595 H N 2.123 121.123 119.070 -0.118 0.000 2.897 595 H HA 0.028 4.582 4.556 -0.003 0.000 0.347 595 H C -1.839 173.385 175.328 -0.173 0.000 1.068 595 H CA -1.401 54.478 56.048 -0.282 0.000 1.426 595 H CB 1.290 30.697 29.762 -0.592 0.000 1.410 595 H HN -0.042 nan 8.280 nan 0.000 0.597 596 P HA -0.184 nan 4.420 nan 0.000 0.218 596 P C 1.610 178.745 177.300 -0.275 0.000 1.146 596 P CA 0.651 63.506 63.100 -0.408 0.000 0.813 596 P CB 0.198 31.615 31.700 -0.472 0.000 0.778 597 V N -1.461 118.279 119.914 -0.289 0.000 2.568 597 V HA -0.192 3.926 4.120 -0.003 0.000 0.253 597 V C 1.192 177.111 176.094 -0.290 0.000 1.072 597 V CA 1.678 63.818 62.300 -0.267 0.000 1.084 597 V CB -1.001 30.640 31.823 -0.303 0.000 0.676 597 V HN -0.023 nan 8.190 nan 0.000 0.469 598 F N 1.007 120.985 119.950 0.048 0.000 2.664 598 F HA 0.219 4.744 4.527 -0.003 0.000 0.301 598 F C 1.941 177.726 175.800 -0.024 0.000 1.126 598 F CA 0.103 58.114 58.000 0.018 0.000 1.373 598 F CB -0.704 38.302 39.000 0.009 0.000 1.042 598 F HN 0.296 nan 8.300 nan 0.000 0.535 599 K N -0.402 120.038 120.400 0.067 0.000 2.211 599 K HA -0.228 4.091 4.320 -0.003 0.000 0.204 599 K C 0.838 177.450 176.600 0.020 0.000 1.047 599 K CA 2.086 58.387 56.287 0.022 0.000 0.935 599 K CB -0.189 32.294 32.500 -0.028 0.000 0.728 599 K HN 0.173 nan 8.250 nan 0.000 0.452 600 D N 0.207 120.627 120.400 0.034 0.000 2.462 600 D HA 0.208 4.846 4.640 -0.003 0.000 0.221 600 D C 0.011 176.327 176.300 0.028 0.000 1.173 600 D CA 0.599 54.609 54.000 0.018 0.000 0.831 600 D CB 0.822 41.630 40.800 0.014 0.000 1.001 600 D HN 0.474 nan 8.370 nan 0.000 0.499 601 G N -1.860 106.972 108.800 0.054 0.000 2.462 601 G HA2 0.228 4.186 3.960 -0.003 0.000 0.685 601 G HA3 0.228 4.186 3.960 -0.003 0.000 0.685 601 G C 0.471 175.447 174.900 0.126 0.000 1.295 601 G CA -0.316 44.797 45.100 0.021 0.000 0.941 601 G HN 0.341 nan 8.290 nan 0.000 0.554 602 G N -1.639 107.147 108.800 -0.024 0.000 2.621 602 G HA2 0.445 4.403 3.960 -0.003 0.000 0.209 602 G HA3 0.445 4.403 3.960 -0.003 0.000 0.209 602 G C 1.332 176.312 174.900 0.133 0.000 1.379 602 G CA 1.129 46.236 45.100 0.012 0.000 0.766 602 G HN 0.533 nan 8.290 nan 0.000 0.599 603 F N 2.373 122.280 119.950 -0.072 0.000 2.293 603 F HA 0.104 4.630 4.527 -0.003 0.000 0.300 603 F C 2.629 178.406 175.800 -0.040 0.000 1.086 603 F CA 1.309 59.259 58.000 -0.085 0.000 1.375 603 F CB -0.641 38.251 39.000 -0.179 0.000 1.045 603 F HN 0.278 nan 8.300 nan 0.000 0.516 604 T N -2.737 111.902 114.554 0.142 0.000 3.182 604 T HA 0.641 4.989 4.350 -0.003 0.000 0.277 604 T C 0.536 175.272 174.700 0.059 0.000 1.013 604 T CA -0.100 62.049 62.100 0.081 0.000 0.900 604 T CB -0.552 68.342 68.868 0.043 0.000 1.098 604 T HN 0.103 nan 8.240 nan 0.000 0.543 605 A N 1.804 124.673 122.820 0.081 0.000 2.498 605 A HA 0.330 4.648 4.320 -0.003 0.000 0.239 605 A C 1.386 179.003 177.584 0.056 0.000 1.068 605 A CA -0.376 51.704 52.037 0.072 0.000 0.766 605 A CB 0.042 19.109 19.000 0.113 0.000 1.003 605 A HN 0.370 nan 8.150 nan 0.000 0.497 606 N N 0.871 119.593 118.700 0.036 0.000 2.223 606 N HA -0.085 4.653 4.740 -0.003 0.000 0.185 606 N C -0.148 175.380 175.510 0.030 0.000 1.016 606 N CA 1.039 54.106 53.050 0.028 0.000 0.863 606 N CB -0.133 38.364 38.487 0.016 0.000 0.983 606 N HN 0.662 nan 8.380 nan 0.000 0.429 607 D N 0.588 121.008 120.400 0.032 0.000 2.371 607 D HA 0.002 4.640 4.640 -0.003 0.000 0.256 607 D C 1.213 177.541 176.300 0.046 0.000 1.193 607 D CA 0.020 54.038 54.000 0.030 0.000 0.881 607 D CB 1.238 42.049 40.800 0.019 0.000 1.143 607 D HN 0.131 nan 8.370 nan 0.000 0.473 608 R N 2.484 123.007 120.500 0.039 0.000 2.081 608 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 608 R C 1.312 177.648 176.300 0.059 0.000 1.131 608 R CA 1.507 57.634 56.100 0.046 0.000 0.960 608 R CB 0.162 30.481 30.300 0.031 0.000 0.856 608 R HN 0.453 nan 8.270 nan 0.000 0.436 609 D N -0.237 120.191 120.400 0.046 0.000 2.178 609 D HA -0.131 4.507 4.640 -0.003 0.000 0.201 609 D C 1.847 178.203 176.300 0.095 0.000 0.980 609 D CA 0.952 54.984 54.000 0.053 0.000 0.842 609 D CB -0.496 40.315 40.800 0.018 0.000 0.948 609 D HN 0.169 nan 8.370 nan 0.000 0.472 610 V N 0.820 120.789 119.914 0.093 0.000 2.358 610 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 610 V C 2.731 178.985 176.094 0.268 0.000 1.047 610 V CA 1.656 64.051 62.300 0.159 0.000 1.035 610 V CB -0.495 31.391 31.823 0.105 0.000 0.658 610 V HN 0.163 nan 8.190 nan 0.000 0.452 611 R N -0.096 120.522 120.500 0.195 0.000 2.096 611 R HA -0.125 4.213 4.340 -0.003 0.000 0.235 611 R C 2.501 178.909 176.300 0.181 0.000 1.127 611 R CA 1.384 57.605 56.100 0.200 0.000 0.968 611 R CB -0.370 30.007 30.300 0.129 0.000 0.861 611 R HN 0.497 nan 8.270 nan 0.000 0.440 612 R N -0.404 120.184 120.500 0.146 0.000 2.075 612 R HA -0.165 4.173 4.340 -0.003 0.000 0.232 612 R C 2.194 178.591 176.300 0.161 0.000 1.126 612 R CA 1.476 57.644 56.100 0.113 0.000 0.963 612 R CB -0.460 29.894 30.300 0.090 0.000 0.858 612 R HN 0.268 nan 8.270 nan 0.000 0.435 613 Y N 1.514 121.870 120.300 0.094 0.000 2.181 613 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 613 Y C 2.267 178.284 175.900 0.196 0.000 1.146 613 Y CA 1.069 59.235 58.100 0.111 0.000 1.164 613 Y CB -0.393 38.120 38.460 0.089 0.000 0.982 613 Y HN 0.036 nan 8.280 nan 0.000 0.515 614 A N 0.443 123.414 122.820 0.251 0.000 1.877 614 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 614 A C 2.344 180.018 177.584 0.150 0.000 1.186 614 A CA 1.912 54.075 52.037 0.210 0.000 0.620 614 A CB -1.182 18.017 19.000 0.332 0.000 0.822 614 A HN 0.557 nan 8.150 nan 0.000 0.443 615 L N -1.141 120.169 121.223 0.146 0.000 2.046 615 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 615 L C 2.901 179.731 176.870 -0.065 0.000 1.077 615 L CA 1.055 55.904 54.840 0.015 0.000 0.747 615 L CB -0.394 41.609 42.059 -0.093 0.000 0.896 615 L HN 0.273 nan 8.230 nan 0.000 0.432 616 R N 0.165 120.618 120.500 -0.078 0.000 2.081 616 R HA -0.179 4.160 4.340 -0.003 0.000 0.235 616 R C 2.162 178.370 176.300 -0.153 0.000 1.131 616 R CA 1.232 57.262 56.100 -0.117 0.000 0.960 616 R CB -0.530 29.730 30.300 -0.067 0.000 0.856 616 R HN 0.346 nan 8.270 nan 0.000 0.436 617 K N 0.067 120.328 120.400 -0.232 0.000 2.097 617 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 617 K C 1.736 178.288 176.600 -0.080 0.000 1.049 617 K CA 1.673 57.825 56.287 -0.225 0.000 0.933 617 K CB 0.081 32.364 32.500 -0.362 0.000 0.717 617 K HN 0.064 nan 8.250 nan 0.000 0.442 618 T N 1.364 115.897 114.554 -0.036 0.000 2.737 618 T HA -0.066 4.282 4.350 -0.003 0.000 0.265 618 T C 1.818 176.488 174.700 -0.049 0.000 1.038 618 T CA 1.339 63.467 62.100 0.047 0.000 1.144 618 T CB -0.124 68.840 68.868 0.160 0.000 0.866 618 T HN 0.169 nan 8.240 nan 0.000 0.434 619 I N 0.747 121.232 120.570 -0.142 0.000 2.264 619 I HA -0.180 3.988 4.170 -0.003 0.000 0.248 619 I C 2.800 178.829 176.117 -0.146 0.000 1.111 619 I CA 1.181 62.314 61.300 -0.278 0.000 1.382 619 I CB -0.308 37.372 38.000 -0.532 0.000 1.060 619 I HN 0.125 nan 8.210 nan 0.000 0.418 620 R N 0.858 121.308 120.500 -0.083 0.000 2.081 620 R HA -0.210 4.128 4.340 -0.003 0.000 0.235 620 R C 2.038 178.374 176.300 0.059 0.000 1.131 620 R CA 1.927 58.022 56.100 -0.007 0.000 0.960 620 R CB -0.187 30.104 30.300 -0.016 0.000 0.856 620 R HN 0.269 nan 8.270 nan 0.000 0.436 621 N N 0.202 118.951 118.700 0.082 0.000 2.354 621 N HA -0.004 4.735 4.740 -0.003 0.000 0.179 621 N C 1.578 177.191 175.510 0.172 0.000 1.021 621 N CA 0.678 53.842 53.050 0.190 0.000 0.887 621 N CB 0.074 38.729 38.487 0.280 0.000 0.974 621 N HN 0.225 nan 8.380 nan 0.000 0.437 622 I N 0.289 120.834 120.570 -0.043 0.000 2.226 622 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 622 I C 1.335 177.463 176.117 0.019 0.000 1.100 622 I CA 1.019 62.218 61.300 -0.169 0.000 1.374 622 I CB -0.303 37.595 38.000 -0.170 0.000 1.057 622 I HN 0.133 nan 8.210 nan 0.000 0.413 623 D N 0.882 121.358 120.400 0.127 0.000 2.104 623 D HA -0.190 4.448 4.640 -0.003 0.000 0.194 623 D C 2.023 178.357 176.300 0.056 0.000 0.994 623 D CA 1.214 55.288 54.000 0.122 0.000 0.830 623 D CB -0.331 40.592 40.800 0.204 0.000 0.959 623 D HN 0.186 nan 8.370 nan 0.000 0.452 624 L N 0.977 122.276 121.223 0.127 0.000 2.027 624 L HA -0.045 4.293 4.340 -0.003 0.000 0.206 624 L C 2.145 179.144 176.870 0.215 0.000 1.074 624 L CA 1.869 56.814 54.840 0.175 0.000 0.745 624 L CB -0.957 41.243 42.059 0.235 0.000 0.898 624 L HN -0.022 nan 8.230 nan 0.000 0.433 625 A N -0.852 122.118 122.820 0.251 0.000 1.892 625 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 625 A C 2.285 179.921 177.584 0.088 0.000 1.188 625 A CA 2.421 54.602 52.037 0.240 0.000 0.631 625 A CB -1.284 17.871 19.000 0.259 0.000 0.822 625 A HN 0.335 nan 8.150 nan 0.000 0.447 626 V N -0.008 119.861 119.914 -0.075 0.000 2.343 626 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 626 V C 2.535 178.564 176.094 -0.108 0.000 1.051 626 V CA 2.340 64.510 62.300 -0.218 0.000 1.036 626 V CB -0.765 30.660 31.823 -0.664 0.000 0.654 626 V HN 0.803 nan 8.190 nan 0.000 0.451 627 E N 0.116 120.284 120.200 -0.053 0.000 2.118 627 E HA -0.221 4.127 4.350 -0.003 0.000 0.195 627 E C 1.989 178.616 176.600 0.044 0.000 0.992 627 E CA 1.326 57.729 56.400 0.006 0.000 0.804 627 E CB -0.124 29.601 29.700 0.042 0.000 0.741 627 E HN 0.597 nan 8.360 nan 0.000 0.458 628 L N -0.750 120.531 121.223 0.098 0.000 2.599 628 L HA 0.157 4.495 4.340 -0.003 0.000 0.230 628 L C 1.433 178.359 176.870 0.092 0.000 1.141 628 L CA 0.491 55.408 54.840 0.127 0.000 0.877 628 L CB 0.232 42.443 42.059 0.254 0.000 1.009 628 L HN 0.461 nan 8.230 nan 0.000 0.447 629 G N -0.270 108.562 108.800 0.053 0.000 2.144 629 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.218 629 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.218 629 G C 0.367 175.287 174.900 0.034 0.000 0.988 629 G CA -0.142 44.975 45.100 0.029 0.000 0.659 629 G HN 0.456 nan 8.290 nan 0.000 0.522 630 A N -0.278 122.574 122.820 0.054 0.000 2.477 630 A HA 0.617 4.935 4.320 -0.003 0.000 0.246 630 A C 1.111 178.691 177.584 -0.007 0.000 1.078 630 A CA 1.202 53.263 52.037 0.040 0.000 0.770 630 A CB 0.296 19.327 19.000 0.052 0.000 1.011 630 A HN 0.547 nan 8.150 nan 0.000 0.494 631 Q N 0.296 120.088 119.800 -0.012 0.000 2.378 631 Q HA 0.113 4.451 4.340 -0.003 0.000 0.216 631 Q C -0.380 175.579 176.000 -0.068 0.000 0.892 631 Q CA 0.706 56.481 55.803 -0.046 0.000 0.931 631 Q CB 0.686 29.399 28.738 -0.041 0.000 1.086 631 Q HN 0.740 nan 8.270 nan 0.000 0.528 632 T N -0.083 114.443 114.554 -0.047 0.000 2.886 632 T HA 0.372 4.721 4.350 -0.003 0.000 0.292 632 T C -1.840 172.820 174.700 -0.066 0.000 1.012 632 T CA -0.498 61.571 62.100 -0.051 0.000 0.982 632 T CB 1.420 70.277 68.868 -0.018 0.000 1.018 632 T HN 0.013 nan 8.240 nan 0.000 0.451 633 Y N 2.649 122.865 120.300 -0.139 0.000 2.338 633 Y HA 0.582 5.131 4.550 -0.003 0.000 0.328 633 Y C -0.578 175.377 175.900 0.092 0.000 0.965 633 Y CA -0.703 57.355 58.100 -0.070 0.000 1.208 633 Y CB 0.832 39.238 38.460 -0.089 0.000 1.132 633 Y HN 0.439 nan 8.280 nan 0.000 0.469 634 V N 4.964 124.709 119.914 -0.280 0.000 2.686 634 V HA 0.740 4.858 4.120 -0.003 0.000 0.295 634 V C -0.204 175.944 176.094 0.090 0.000 1.057 634 V CA -0.396 61.874 62.300 -0.049 0.000 1.012 634 V CB 1.385 33.107 31.823 -0.169 0.000 1.006 634 V HN 0.854 nan 8.190 nan 0.000 0.477 635 A N 4.278 127.277 122.820 0.297 0.000 2.375 635 A HA 0.579 4.897 4.320 -0.003 0.000 0.291 635 A C -1.479 176.304 177.584 0.332 0.000 1.160 635 A CA -0.453 51.800 52.037 0.359 0.000 0.747 635 A CB 0.550 19.933 19.000 0.639 0.000 1.170 635 A HN 0.916 nan 8.150 nan 0.000 0.458 636 W N 3.471 124.807 121.300 0.060 0.000 2.296 636 W HA 0.560 5.218 4.660 -0.004 0.000 0.316 636 W C 0.422 176.915 176.519 -0.043 0.000 1.022 636 W CA -1.006 56.348 57.345 0.016 0.000 1.324 636 W CB 1.293 30.735 29.460 -0.030 0.000 1.227 636 W HN 0.770 nan 8.180 nan 0.000 0.409 637 G N 3.966 112.500 108.800 -0.443 0.000 3.316 637 G HA2 0.258 4.216 3.960 -0.003 0.000 0.255 637 G HA3 0.258 4.216 3.960 -0.003 0.000 0.255 637 G C 1.027 175.364 174.900 -0.938 0.000 0.880 637 G CA 0.080 44.838 45.100 -0.570 0.000 1.956 637 G HN 0.879 nan 8.290 nan 0.000 0.634 638 G N 1.238 108.998 108.800 -1.733 0.000 2.475 638 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.220 638 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.220 638 G C 1.741 176.180 174.900 -0.768 0.000 1.125 638 G CA 0.220 44.179 45.100 -1.900 0.000 0.755 638 G HN 0.447 nan 8.290 nan 0.000 0.565 639 R N 0.433 120.622 120.500 -0.518 0.000 2.362 639 R HA 0.111 4.450 4.340 -0.003 0.000 0.227 639 R C -0.169 176.012 176.300 -0.199 0.000 0.905 639 R CA 0.014 55.962 56.100 -0.254 0.000 1.067 639 R CB 0.327 30.555 30.300 -0.119 0.000 1.078 639 R HN 0.342 nan 8.270 nan 0.000 0.516 640 E N 1.512 121.562 120.200 -0.251 0.000 2.070 640 E HA 0.406 4.754 4.350 -0.003 0.000 0.282 640 E C 0.645 177.161 176.600 -0.140 0.000 1.104 640 E CA -0.025 56.275 56.400 -0.166 0.000 0.876 640 E CB 0.979 30.578 29.700 -0.168 0.000 1.055 640 E HN 0.323 nan 8.360 nan 0.000 0.401 641 G N 0.948 109.691 108.800 -0.095 0.000 2.455 641 G HA2 0.532 4.490 3.960 -0.003 0.000 0.223 641 G HA3 0.532 4.490 3.960 -0.003 0.000 0.223 641 G C -1.559 173.307 174.900 -0.055 0.000 1.226 641 G CA -0.029 45.022 45.100 -0.080 0.000 0.948 641 G HN 0.722 nan 8.290 nan 0.000 0.478 642 A N -1.839 120.952 122.820 -0.049 0.000 2.566 642 A HA 0.782 5.100 4.320 -0.003 0.000 0.290 642 A C -0.362 177.205 177.584 -0.029 0.000 1.071 642 A CA 0.411 52.428 52.037 -0.034 0.000 0.658 642 A CB 1.081 20.066 19.000 -0.025 0.000 1.285 642 A HN 0.649 nan 8.150 nan 0.000 0.427 643 E N -0.091 120.096 120.200 -0.022 0.000 2.465 643 E HA 0.220 4.568 4.350 -0.003 0.000 0.209 643 E C 0.292 176.885 176.600 -0.012 0.000 0.951 643 E CA 1.046 57.436 56.400 -0.016 0.000 0.997 643 E CB 0.847 30.538 29.700 -0.014 0.000 1.025 643 E HN 0.757 nan 8.360 nan 0.000 0.500 644 S N -1.769 113.924 115.700 -0.011 0.000 2.570 644 S HA 0.603 5.071 4.470 -0.003 0.000 0.286 644 S C 1.187 175.783 174.600 -0.007 0.000 1.099 644 S CA -0.514 57.681 58.200 -0.008 0.000 0.913 644 S CB 1.555 64.751 63.200 -0.006 0.000 1.085 644 S HN 0.037 nan 8.310 nan 0.000 0.480 645 G N 1.028 109.825 108.800 -0.005 0.000 2.440 645 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.218 645 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.218 645 G C 1.270 176.168 174.900 -0.002 0.000 1.154 645 G CA 0.832 45.930 45.100 -0.003 0.000 0.767 645 G HN 1.217 nan 8.290 nan 0.000 0.552 646 A N 0.465 123.284 122.820 -0.001 0.000 2.169 646 A HA 0.601 4.919 4.320 -0.003 0.000 0.212 646 A C 2.558 180.142 177.584 -0.001 0.000 1.153 646 A CA 1.355 53.392 52.037 -0.000 0.000 0.756 646 A CB -0.271 18.729 19.000 0.000 0.000 0.813 646 A HN 0.652 nan 8.150 nan 0.000 0.471 647 A N -1.009 121.809 122.820 -0.003 0.000 2.070 647 A HA 0.084 4.402 4.320 -0.003 0.000 0.220 647 A C 1.091 178.674 177.584 -0.003 0.000 1.159 647 A CA 1.569 53.603 52.037 -0.004 0.000 0.656 647 A CB -0.106 18.890 19.000 -0.007 0.000 0.800 647 A HN 0.268 nan 8.150 nan 0.000 0.453 648 K N 0.474 120.872 120.400 -0.003 0.000 2.615 648 K HA 0.249 4.568 4.320 -0.003 0.000 0.249 648 K C -1.953 174.648 176.600 0.002 0.000 0.977 648 K CA -0.524 55.762 56.287 -0.001 0.000 0.833 648 K CB 1.162 33.657 32.500 -0.008 0.000 1.208 648 K HN 0.064 nan 8.250 nan 0.000 0.443 649 D N 4.540 124.944 120.400 0.007 0.000 2.339 649 D HA 0.068 4.706 4.640 -0.003 0.000 0.241 649 D C 0.683 176.991 176.300 0.014 0.000 1.183 649 D CA -0.098 53.909 54.000 0.011 0.000 0.859 649 D CB 1.240 42.048 40.800 0.013 0.000 1.067 649 D HN 0.329 nan 8.370 nan 0.000 0.484 650 V N 5.397 125.319 119.914 0.013 0.000 2.407 650 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 650 V C 2.489 178.601 176.094 0.031 0.000 1.055 650 V CA 1.541 63.851 62.300 0.016 0.000 1.049 650 V CB -0.397 31.432 31.823 0.011 0.000 0.662 650 V HN 0.527 nan 8.190 nan 0.000 0.455 651 R N -0.410 120.110 120.500 0.033 0.000 2.081 651 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 651 R C 2.317 178.644 176.300 0.046 0.000 1.131 651 R CA 1.438 57.564 56.100 0.043 0.000 0.960 651 R CB -0.659 29.662 30.300 0.035 0.000 0.856 651 R HN 0.434 nan 8.270 nan 0.000 0.436 652 V N 0.576 120.512 119.914 0.036 0.000 2.548 652 V HA -0.070 4.048 4.120 -0.003 0.000 0.249 652 V C 2.005 178.126 176.094 0.045 0.000 1.055 652 V CA 1.825 64.147 62.300 0.037 0.000 1.065 652 V CB -0.140 31.699 31.823 0.027 0.000 0.681 652 V HN 0.380 nan 8.190 nan 0.000 0.462 653 A N -0.198 122.646 122.820 0.040 0.000 1.930 653 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 653 A C 2.121 179.743 177.584 0.064 0.000 1.175 653 A CA 1.875 53.937 52.037 0.041 0.000 0.627 653 A CB -0.537 18.475 19.000 0.020 0.000 0.815 653 A HN 0.575 nan 8.150 nan 0.000 0.443 654 L N -0.564 120.706 121.223 0.078 0.000 2.141 654 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 654 L C 1.970 178.957 176.870 0.195 0.000 1.094 654 L CA 1.165 56.095 54.840 0.149 0.000 0.763 654 L CB -0.530 41.631 42.059 0.169 0.000 0.908 654 L HN 0.280 nan 8.230 nan 0.000 0.437 655 D N -0.190 120.280 120.400 0.117 0.000 2.117 655 D HA -0.144 4.494 4.640 -0.003 0.000 0.197 655 D C 2.370 178.723 176.300 0.088 0.000 0.987 655 D CA 0.930 54.984 54.000 0.090 0.000 0.829 655 D CB -0.067 40.764 40.800 0.053 0.000 0.961 655 D HN 0.106 nan 8.370 nan 0.000 0.460 656 R N -0.101 120.447 120.500 0.079 0.000 2.092 656 R HA -0.016 4.322 4.340 -0.003 0.000 0.231 656 R C 2.174 178.520 176.300 0.076 0.000 1.119 656 R CA 0.431 56.567 56.100 0.060 0.000 0.970 656 R CB -0.664 29.670 30.300 0.057 0.000 0.864 656 R HN 0.264 nan 8.270 nan 0.000 0.440 657 M N 1.202 120.890 119.600 0.147 0.000 2.132 657 M HA -0.123 4.355 4.480 -0.003 0.000 0.263 657 M C 2.173 178.723 176.300 0.417 0.000 1.065 657 M CA 1.718 57.159 55.300 0.234 0.000 1.122 657 M CB -0.165 32.528 32.600 0.154 0.000 1.365 657 M HN -0.058 nan 8.290 nan 0.000 0.411 658 K N -0.293 120.371 120.400 0.440 0.000 2.057 658 K HA -0.248 4.070 4.320 -0.003 0.000 0.207 658 K C 2.044 178.698 176.600 0.089 0.000 1.049 658 K CA 1.931 58.374 56.287 0.259 0.000 0.931 658 K CB -0.366 32.167 32.500 0.055 0.000 0.714 658 K HN 0.549 nan 8.250 nan 0.000 0.440 659 E N -0.021 120.203 120.200 0.040 0.000 2.058 659 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 659 E C 1.814 178.345 176.600 -0.116 0.000 0.997 659 E CA 1.259 57.641 56.400 -0.030 0.000 0.801 659 E CB -0.184 29.499 29.700 -0.028 0.000 0.746 659 E HN 0.460 nan 8.360 nan 0.000 0.450 660 A N 0.366 123.048 122.820 -0.230 0.000 1.858 660 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 660 A C 1.935 179.174 177.584 -0.576 0.000 1.190 660 A CA 1.455 53.139 52.037 -0.588 0.000 0.617 660 A CB -0.959 17.357 19.000 -1.140 0.000 0.827 660 A HN 0.352 nan 8.150 nan 0.000 0.443 661 F N 0.561 120.333 119.950 -0.296 0.000 2.234 661 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 661 F C 2.042 177.759 175.800 -0.139 0.000 1.087 661 F CA 1.548 59.414 58.000 -0.224 0.000 1.340 661 F CB -0.305 38.599 39.000 -0.160 0.000 1.031 661 F HN 0.212 nan 8.300 nan 0.000 0.500 662 D N 0.009 120.432 120.400 0.039 0.000 2.144 662 D HA -0.113 4.526 4.640 -0.003 0.000 0.200 662 D C 2.500 178.823 176.300 0.038 0.000 0.978 662 D CA 0.946 54.973 54.000 0.045 0.000 0.833 662 D CB -0.437 40.361 40.800 -0.003 0.000 0.961 662 D HN 0.224 nan 8.370 nan 0.000 0.470 663 L N 0.254 121.454 121.223 -0.039 0.000 2.083 663 L HA -0.122 4.216 4.340 -0.003 0.000 0.209 663 L C 2.467 179.341 176.870 0.007 0.000 1.083 663 L CA 0.617 55.436 54.840 -0.036 0.000 0.752 663 L CB -0.234 41.761 42.059 -0.107 0.000 0.899 663 L HN 0.054 nan 8.230 nan 0.000 0.433 664 L N -0.866 120.317 121.223 -0.067 0.000 2.093 664 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 664 L C 2.647 179.632 176.870 0.191 0.000 1.085 664 L CA 1.260 56.095 54.840 -0.009 0.000 0.755 664 L CB -1.111 40.742 42.059 -0.343 0.000 0.904 664 L HN 0.305 nan 8.230 nan 0.000 0.435 665 G N -0.523 108.385 108.800 0.181 0.000 2.418 665 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 665 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 665 G C 1.478 176.498 174.900 0.200 0.000 1.158 665 G CA 0.679 45.956 45.100 0.295 0.000 0.771 665 G HN 0.418 nan 8.290 nan 0.000 0.545 666 E N -0.795 119.492 120.200 0.146 0.000 2.077 666 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 666 E C 2.042 178.687 176.600 0.076 0.000 0.989 666 E CA 0.725 57.179 56.400 0.091 0.000 0.800 666 E CB -0.269 29.474 29.700 0.071 0.000 0.746 666 E HN 0.477 nan 8.360 nan 0.000 0.452 667 Y N 0.984 121.297 120.300 0.023 0.000 2.097 667 Y HA -0.254 4.294 4.550 -0.003 0.000 0.282 667 Y C 2.173 178.048 175.900 -0.043 0.000 1.152 667 Y CA 1.629 59.725 58.100 -0.006 0.000 1.136 667 Y CB -0.647 37.826 38.460 0.021 0.000 0.975 667 Y HN -0.114 nan 8.280 nan 0.000 0.498 668 V N 0.221 120.117 119.914 -0.030 0.000 2.332 668 V HA -0.369 3.749 4.120 -0.003 0.000 0.248 668 V C 2.569 178.546 176.094 -0.194 0.000 1.055 668 V CA 2.735 64.984 62.300 -0.084 0.000 1.038 668 V CB -1.298 30.656 31.823 0.219 0.000 0.651 668 V HN 0.752 nan 8.190 nan 0.000 0.450 669 T N -1.590 112.909 114.554 -0.092 0.000 2.812 669 T HA -0.167 4.181 4.350 -0.003 0.000 0.264 669 T C 2.040 176.638 174.700 -0.170 0.000 1.042 669 T CA 1.629 63.673 62.100 -0.094 0.000 1.140 669 T CB -0.618 68.236 68.868 -0.023 0.000 0.870 669 T HN 0.612 nan 8.240 nan 0.000 0.445 670 S N 1.523 117.100 115.700 -0.206 0.000 2.399 670 S HA -0.146 4.322 4.470 -0.003 0.000 0.231 670 S C 2.119 176.521 174.600 -0.330 0.000 1.022 670 S CA 0.672 58.741 58.200 -0.218 0.000 0.983 670 S CB -0.598 62.495 63.200 -0.178 0.000 0.803 670 S HN 0.414 nan 8.310 nan 0.000 0.480 671 Q N 0.719 120.172 119.800 -0.578 0.000 2.432 671 Q HA 0.220 4.558 4.340 -0.003 0.000 0.205 671 Q C 1.584 177.246 176.000 -0.564 0.000 0.945 671 Q CA 0.749 56.094 55.803 -0.764 0.000 0.924 671 Q CB -0.395 27.414 28.738 -1.548 0.000 1.016 671 Q HN 0.849 nan 8.270 nan 0.000 0.503 672 G N 0.691 109.275 108.800 -0.359 0.000 2.153 672 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.252 672 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.252 672 G C -0.321 174.562 174.900 -0.029 0.000 0.994 672 G CA 0.021 45.027 45.100 -0.157 0.000 0.698 672 G HN 0.188 nan 8.290 nan 0.000 0.521 673 Y N 0.734 120.971 120.300 -0.105 0.000 2.379 673 Y HA 0.402 4.950 4.550 -0.003 0.000 0.337 673 Y C 0.643 176.491 175.900 -0.086 0.000 1.238 673 Y CA -1.201 56.846 58.100 -0.090 0.000 1.405 673 Y CB 0.631 39.030 38.460 -0.101 0.000 1.310 673 Y HN 0.080 nan 8.280 nan 0.000 0.569 674 D N 1.238 121.693 120.400 0.092 0.000 2.485 674 D HA 0.213 4.851 4.640 -0.003 0.000 0.256 674 D C -0.377 175.892 176.300 -0.050 0.000 1.141 674 D CA -0.023 53.975 54.000 -0.002 0.000 0.942 674 D CB 0.831 41.621 40.800 -0.016 0.000 1.003 674 D HN 0.395 nan 8.370 nan 0.000 0.507 675 T N -0.325 114.179 114.554 -0.083 0.000 2.956 675 T HA 0.750 5.098 4.350 -0.003 0.000 0.312 675 T C -2.869 171.670 174.700 -0.269 0.000 1.151 675 T CA -1.108 60.895 62.100 -0.163 0.000 1.024 675 T CB 1.915 70.680 68.868 -0.171 0.000 1.140 675 T HN 0.156 nan 8.240 nan 0.000 0.473 676 P HA 0.859 nan 4.420 nan 0.000 0.294 676 P C -1.685 175.456 177.300 -0.265 0.000 1.323 676 P CA -0.616 62.337 63.100 -0.244 0.000 1.015 676 P CB 1.098 32.711 31.700 -0.144 0.000 1.392 677 F N 0.184 120.231 119.950 0.162 0.000 2.422 677 F HA 0.677 5.202 4.527 -0.003 0.000 0.333 677 F C 0.771 176.767 175.800 0.326 0.000 1.095 677 F CA -0.339 57.822 58.000 0.269 0.000 1.038 677 F CB 2.158 41.321 39.000 0.272 0.000 1.156 677 F HN 0.476 nan 8.300 nan 0.000 0.483 678 A N 4.115 127.209 122.820 0.458 0.000 2.353 678 A HA 0.725 5.043 4.320 -0.003 0.000 0.299 678 A C -0.874 176.875 177.584 0.276 0.000 1.089 678 A CA -0.574 51.642 52.037 0.299 0.000 0.736 678 A CB 0.574 19.731 19.000 0.261 0.000 1.195 678 A HN 0.712 nan 8.150 nan 0.000 0.447 679 I N 1.709 122.396 120.570 0.196 0.000 2.395 679 I HA 0.216 4.384 4.170 -0.003 0.000 0.289 679 I C 0.524 176.755 176.117 0.189 0.000 1.023 679 I CA -0.022 61.392 61.300 0.190 0.000 1.350 679 I CB 1.431 39.467 38.000 0.059 0.000 1.409 679 I HN 0.774 nan 8.210 nan 0.000 0.507 680 E N 8.717 129.068 120.200 0.252 0.000 2.055 680 E HA 0.357 4.705 4.350 -0.003 0.000 0.274 680 E C -2.433 174.382 176.600 0.359 0.000 0.949 680 E CA -1.960 54.613 56.400 0.287 0.000 0.775 680 E CB 1.077 30.957 29.700 0.301 0.000 1.097 680 E HN 0.259 nan 8.360 nan 0.000 0.404 681 P HA 0.220 nan 4.420 nan 0.000 0.277 681 P C -1.375 176.120 177.300 0.325 0.000 1.240 681 P CA -0.392 62.858 63.100 0.250 0.000 0.798 681 P CB 0.772 32.589 31.700 0.195 0.000 0.979 682 K N 2.341 122.855 120.400 0.189 0.000 2.561 682 K HA 0.258 4.577 4.320 -0.003 0.000 0.254 682 K C -2.371 174.224 176.600 -0.008 0.000 0.942 682 K CA -1.658 54.649 56.287 0.033 0.000 0.818 682 K CB 2.012 34.524 32.500 0.020 0.000 1.306 682 K HN 0.117 nan 8.250 nan 0.000 0.435 683 P HA -0.104 nan 4.420 nan 0.000 0.217 683 P C -0.585 176.682 177.300 -0.055 0.000 1.154 683 P CA 1.117 64.190 63.100 -0.046 0.000 0.841 683 P CB -0.029 31.658 31.700 -0.021 0.000 0.788 684 N N -1.838 116.833 118.700 -0.047 0.000 3.020 684 N HA 0.256 4.994 4.740 -0.003 0.000 0.248 684 N C -1.454 174.043 175.510 -0.020 0.000 1.480 684 N CA -0.887 52.141 53.050 -0.036 0.000 0.874 684 N CB 0.713 39.188 38.487 -0.020 0.000 1.433 684 N HN -0.072 nan 8.380 nan 0.000 0.530 685 E N -0.770 119.427 120.200 -0.005 0.000 7.439 685 E HA -0.099 4.249 4.350 -0.003 0.000 0.300 685 E C -2.056 174.581 176.600 0.062 0.000 0.813 685 E CA 0.104 56.519 56.400 0.024 0.000 1.419 685 E CB 0.202 29.927 29.700 0.041 0.000 0.921 685 E HN 0.676 nan 8.360 nan 0.000 0.266 686 P HA -0.049 nan 4.420 nan 0.000 0.229 686 P C 0.156 177.441 177.300 -0.025 0.000 1.160 686 P CA 0.643 63.746 63.100 0.005 0.000 0.777 686 P CB 0.275 31.983 31.700 0.013 0.000 0.814 687 R N -0.149 120.318 120.500 -0.055 0.000 2.528 687 R HA 0.350 4.688 4.340 -0.003 0.000 0.271 687 R C 1.973 178.250 176.300 -0.038 0.000 1.056 687 R CA 0.028 56.095 56.100 -0.055 0.000 1.117 687 R CB -0.914 29.336 30.300 -0.082 0.000 1.085 687 R HN -0.014 nan 8.270 nan 0.000 0.530 688 G N 0.671 109.452 108.800 -0.030 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 -0.061 174.822 174.900 -0.028 0.000 1.154 688 G CA 0.923 46.011 45.100 -0.021 0.000 0.767 688 G HN 0.494 nan 8.290 nan 0.000 0.552 689 D N -0.841 119.534 120.400 -0.042 0.000 2.934 689 D HA 0.473 5.111 4.640 -0.003 0.000 0.230 689 D C -0.827 175.428 176.300 -0.076 0.000 1.204 689 D CA -0.398 53.569 54.000 -0.055 0.000 0.873 689 D CB 2.453 43.222 40.800 -0.051 0.000 1.645 689 D HN 0.011 nan 8.370 nan 0.000 0.502 690 I N 1.636 122.150 120.570 -0.093 0.000 2.525 690 I HA 0.292 4.461 4.170 -0.003 0.000 0.301 690 I C 0.319 176.360 176.117 -0.128 0.000 0.992 690 I CA -0.817 60.410 61.300 -0.121 0.000 1.162 690 I CB 1.734 39.654 38.000 -0.134 0.000 1.332 690 I HN 0.107 nan 8.210 nan 0.000 0.458 691 L N 5.975 127.118 121.223 -0.134 0.000 2.439 691 L HA 0.248 4.586 4.340 -0.003 0.000 0.269 691 L C 0.185 176.968 176.870 -0.146 0.000 1.179 691 L CA -0.606 54.153 54.840 -0.134 0.000 0.828 691 L CB 0.299 42.283 42.059 -0.125 0.000 1.106 691 L HN 0.540 nan 8.230 nan 0.000 0.467 692 L N 2.397 123.533 121.223 -0.145 0.000 3.664 692 L HA -0.169 4.169 4.340 -0.003 0.000 0.560 692 L C -1.519 175.300 176.870 -0.084 0.000 1.285 692 L CA -0.494 54.295 54.840 -0.086 0.000 0.864 692 L CB -1.112 40.874 42.059 -0.122 0.000 1.512 692 L HN 0.615 nan 8.230 nan 0.000 0.853 693 P HA -0.091 nan 4.420 nan 0.000 0.226 693 P C 0.761 178.051 177.300 -0.017 0.000 1.153 693 P CA 1.857 64.860 63.100 -0.163 0.000 0.777 693 P CB 0.217 31.746 31.700 -0.284 0.000 0.794 694 T N -4.998 109.612 114.554 0.095 0.000 2.812 694 T HA 0.418 4.766 4.350 -0.003 0.000 0.294 694 T C 1.139 175.972 174.700 0.222 0.000 1.159 694 T CA -0.777 61.451 62.100 0.213 0.000 1.008 694 T CB 0.688 69.731 68.868 0.291 0.000 1.289 694 T HN -0.242 nan 8.240 nan 0.000 0.514 695 I N 0.923 121.598 120.570 0.175 0.000 2.151 695 I HA -0.085 4.083 4.170 -0.003 0.000 0.243 695 I C 2.807 178.982 176.117 0.096 0.000 1.080 695 I CA 2.127 63.497 61.300 0.117 0.000 1.339 695 I CB -0.787 37.253 38.000 0.067 0.000 1.039 695 I HN 0.948 nan 8.210 nan 0.000 0.409 696 G N -0.273 108.577 108.800 0.083 0.000 2.446 696 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 1.315 176.198 174.900 -0.027 0.000 1.168 696 G CA 1.020 46.118 45.100 -0.004 0.000 0.771 696 G HN 0.414 nan 8.290 nan 0.000 0.551 697 H N 0.778 119.876 119.070 0.046 0.000 2.352 697 H HA 0.129 4.683 4.556 -0.003 0.000 0.299 697 H C 2.846 178.213 175.328 0.065 0.000 1.097 697 H CA 1.466 57.543 56.048 0.048 0.000 1.311 697 H CB -0.191 29.589 29.762 0.029 0.000 1.377 697 H HN 0.415 nan 8.280 nan 0.000 0.504 698 A N 0.741 123.664 122.820 0.173 0.000 1.898 698 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 698 A C 2.335 179.986 177.584 0.112 0.000 1.181 698 A CA 1.256 53.364 52.037 0.119 0.000 0.620 698 A CB -0.758 18.293 19.000 0.085 0.000 0.819 698 A HN 0.325 nan 8.150 nan 0.000 0.442 699 L N -0.800 120.464 121.223 0.068 0.000 2.046 699 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 699 L C 3.112 180.001 176.870 0.032 0.000 1.077 699 L CA 1.125 55.984 54.840 0.031 0.000 0.747 699 L CB -0.592 41.482 42.059 0.024 0.000 0.896 699 L HN 0.457 nan 8.230 nan 0.000 0.432 700 A N -0.153 122.695 122.820 0.047 0.000 1.902 700 A HA -0.266 4.052 4.320 -0.003 0.000 0.217 700 A C 2.172 179.788 177.584 0.053 0.000 1.181 700 A CA 1.461 53.519 52.037 0.035 0.000 0.623 700 A CB -0.839 18.174 19.000 0.022 0.000 0.818 700 A HN 0.402 nan 8.150 nan 0.000 0.443 701 F N 0.680 120.602 119.950 -0.047 0.000 2.126 701 F HA -0.178 4.348 4.527 -0.003 0.000 0.299 701 F C 1.894 177.613 175.800 -0.136 0.000 1.096 701 F CA 1.703 59.660 58.000 -0.073 0.000 1.255 701 F CB -0.254 38.706 39.000 -0.066 0.000 0.997 701 F HN 0.186 nan 8.300 nan 0.000 0.479 702 I N 0.318 120.805 120.570 -0.139 0.000 2.208 702 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 702 I C 1.692 177.642 176.117 -0.278 0.000 1.097 702 I CA 1.750 62.882 61.300 -0.280 0.000 1.363 702 I CB -0.581 37.356 38.000 -0.105 0.000 1.051 702 I HN 0.037 nan 8.210 nan 0.000 0.413 703 D N 0.487 120.785 120.400 -0.171 0.000 2.384 703 D HA -0.081 4.557 4.640 -0.003 0.000 0.222 703 D C 1.836 178.035 176.300 -0.170 0.000 0.976 703 D CA 0.877 54.800 54.000 -0.129 0.000 0.915 703 D CB -0.094 40.663 40.800 -0.072 0.000 0.896 703 D HN 0.376 nan 8.370 nan 0.000 0.523 704 G N -0.817 107.814 108.800 -0.281 0.000 3.126 704 G HA2 0.190 4.148 3.960 -0.003 0.000 0.224 704 G HA3 0.190 4.148 3.960 -0.003 0.000 0.224 704 G C 0.491 175.183 174.900 -0.348 0.000 1.142 704 G CA -0.269 44.662 45.100 -0.282 0.000 0.759 704 G HN 0.149 nan 8.290 nan 0.000 0.550 705 L N 0.326 121.300 121.223 -0.414 0.000 2.439 705 L HA 0.275 4.613 4.340 -0.003 0.000 0.261 705 L C 1.409 178.175 176.870 -0.173 0.000 1.153 705 L CA -0.922 53.687 54.840 -0.385 0.000 0.808 705 L CB 1.024 42.722 42.059 -0.602 0.000 1.126 705 L HN -0.003 nan 8.230 nan 0.000 0.460 706 E N 1.291 121.435 120.200 -0.094 0.000 2.110 706 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 706 E C 0.306 176.930 176.600 0.039 0.000 0.988 706 E CA 1.401 57.791 56.400 -0.018 0.000 0.804 706 E CB 0.030 29.735 29.700 0.008 0.000 0.745 706 E HN 0.441 nan 8.360 nan 0.000 0.458 707 R N 0.286 120.860 120.500 0.124 0.000 2.564 707 R HA 0.214 4.552 4.340 -0.003 0.000 0.282 707 R C -2.086 174.396 176.300 0.303 0.000 1.573 707 R CA -1.373 54.838 56.100 0.185 0.000 1.588 707 R CB 1.138 31.562 30.300 0.207 0.000 1.154 707 R HN -0.072 nan 8.270 nan 0.000 0.606 708 P HA -0.271 nan 4.420 nan 0.000 0.217 708 P C 1.209 178.674 177.300 0.274 0.000 1.148 708 P CA 1.165 64.376 63.100 0.184 0.000 0.828 708 P CB 0.281 32.008 31.700 0.045 0.000 0.783 709 E N 0.302 120.627 120.200 0.208 0.000 2.265 709 E HA -0.159 4.189 4.350 -0.003 0.000 0.196 709 E C 1.589 178.336 176.600 0.246 0.000 0.996 709 E CA 1.103 57.621 56.400 0.197 0.000 0.832 709 E CB -1.175 28.597 29.700 0.121 0.000 0.756 709 E HN 0.324 nan 8.360 nan 0.000 0.491 710 L N -0.155 121.185 121.223 0.195 0.000 2.599 710 L HA 0.096 4.434 4.340 -0.003 0.000 0.230 710 L C 0.121 176.944 176.870 -0.078 0.000 1.141 710 L CA 0.207 55.040 54.840 -0.011 0.000 0.877 710 L CB -0.137 41.786 42.059 -0.226 0.000 1.009 710 L HN -0.000 nan 8.230 nan 0.000 0.447 711 Y N -0.974 119.522 120.300 0.325 0.000 2.462 711 Y HA 0.712 5.260 4.550 -0.003 0.000 0.346 711 Y C 0.561 176.292 175.900 -0.283 0.000 0.976 711 Y CA -0.948 57.258 58.100 0.177 0.000 1.044 711 Y CB 1.650 40.137 38.460 0.045 0.000 1.230 711 Y HN -0.159 nan 8.280 nan 0.000 0.455 712 G N 0.320 108.837 108.800 -0.471 0.000 3.058 712 G HA2 0.679 4.637 3.960 -0.003 0.000 0.282 712 G HA3 0.679 4.637 3.960 -0.003 0.000 0.282 712 G C -1.345 173.354 174.900 -0.335 0.000 1.248 712 G CA -0.638 43.882 45.100 -0.967 0.000 0.822 712 G HN 0.752 nan 8.290 nan 0.000 0.579 713 V N -1.931 117.835 119.914 -0.246 0.000 2.919 713 V HA 0.735 4.853 4.120 -0.003 0.000 0.316 713 V C -0.423 175.718 176.094 0.079 0.000 1.077 713 V CA -1.085 61.202 62.300 -0.021 0.000 0.977 713 V CB 2.042 33.865 31.823 -0.000 0.000 1.039 713 V HN 0.792 nan 8.190 nan 0.000 0.441 714 N N 2.150 120.933 118.700 0.139 0.000 2.841 714 N HA 0.439 5.177 4.740 -0.003 0.000 0.257 714 N C -2.965 172.653 175.510 0.179 0.000 1.396 714 N CA -1.344 51.820 53.050 0.190 0.000 0.823 714 N CB 1.922 40.522 38.487 0.188 0.000 1.162 714 N HN 0.493 nan 8.380 nan 0.000 0.503 715 P HA 0.096 nan 4.420 nan 0.000 0.272 715 P C -1.030 176.442 177.300 0.286 0.000 1.223 715 P CA 0.109 63.368 63.100 0.265 0.000 0.784 715 P CB 0.930 32.779 31.700 0.249 0.000 0.923 716 E N 1.143 121.445 120.200 0.170 0.000 2.210 716 E HA 0.195 4.543 4.350 -0.003 0.000 0.266 716 E C 0.629 176.933 176.600 -0.493 0.000 0.883 716 E CA -0.706 55.581 56.400 -0.187 0.000 0.761 716 E CB 1.257 30.587 29.700 -0.616 0.000 1.156 716 E HN 0.010 nan 8.360 nan 0.000 0.412 717 V N 4.090 123.440 119.914 -0.939 0.000 2.231 717 V HA -0.307 3.811 4.120 -0.003 0.000 0.250 717 V C 2.053 177.773 176.094 -0.624 0.000 1.058 717 V CA 2.575 64.035 62.300 -1.400 0.000 1.022 717 V CB -0.841 30.568 31.823 -0.690 0.000 0.640 717 V HN 0.933 nan 8.190 nan 0.000 0.445 718 G N -1.702 106.896 108.800 -0.337 0.000 2.432 718 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.219 718 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.219 718 G C 1.272 176.195 174.900 0.037 0.000 1.135 718 G CA 1.026 46.047 45.100 -0.130 0.000 0.767 718 G HN 0.694 nan 8.290 nan 0.000 0.550 719 H N 0.092 119.104 119.070 -0.097 0.000 2.326 719 H HA -0.023 4.531 4.556 -0.003 0.000 0.301 719 H C 2.543 177.894 175.328 0.037 0.000 1.081 719 H CA 0.903 56.942 56.048 -0.015 0.000 1.334 719 H CB 0.267 30.043 29.762 0.022 0.000 1.385 719 H HN 0.237 nan 8.280 nan 0.000 0.504 720 E N 1.144 121.478 120.200 0.223 0.000 2.110 720 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 720 E C 2.048 178.734 176.600 0.143 0.000 0.988 720 E CA 0.820 57.357 56.400 0.228 0.000 0.804 720 E CB -0.182 29.760 29.700 0.403 0.000 0.745 720 E HN 0.624 nan 8.360 nan 0.000 0.458 721 Q N -0.299 119.553 119.800 0.087 0.000 2.364 721 Q HA 0.040 4.378 4.340 -0.003 0.000 0.207 721 Q C 1.991 178.006 176.000 0.026 0.000 0.970 721 Q CA 0.559 56.388 55.803 0.042 0.000 0.888 721 Q CB -0.085 28.649 28.738 -0.008 0.000 0.951 721 Q HN 0.277 nan 8.270 nan 0.000 0.469 722 M N -0.749 118.872 119.600 0.035 0.000 2.476 722 M HA -0.046 4.432 4.480 -0.003 0.000 0.262 722 M C 1.578 177.892 176.300 0.024 0.000 1.079 722 M CA 0.809 56.119 55.300 0.017 0.000 1.104 722 M CB 0.271 32.877 32.600 0.010 0.000 1.409 722 M HN 0.123 nan 8.290 nan 0.000 0.467 723 A N -0.600 122.246 122.820 0.043 0.000 2.387 723 A HA 0.481 4.799 4.320 -0.003 0.000 0.234 723 A C 1.483 179.093 177.584 0.043 0.000 1.253 723 A CA 0.453 52.516 52.037 0.043 0.000 0.894 723 A CB -0.468 18.568 19.000 0.059 0.000 0.963 723 A HN 0.562 nan 8.150 nan 0.000 0.508 724 G N -0.472 108.351 108.800 0.037 0.000 2.179 724 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.257 724 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.257 724 G C 0.140 175.060 174.900 0.034 0.000 1.010 724 G CA 0.643 45.760 45.100 0.029 0.000 0.736 724 G HN 0.466 nan 8.290 nan 0.000 0.513 725 L N -0.306 120.951 121.223 0.058 0.000 2.439 725 L HA 0.399 4.737 4.340 -0.003 0.000 0.259 725 L C 0.839 177.745 176.870 0.059 0.000 1.129 725 L CA -1.062 53.816 54.840 0.062 0.000 0.803 725 L CB 0.629 42.746 42.059 0.097 0.000 1.161 725 L HN 0.148 nan 8.230 nan 0.000 0.462 726 N N 0.653 119.361 118.700 0.013 0.000 2.406 726 N HA 0.001 4.739 4.740 -0.003 0.000 0.251 726 N C 0.478 176.038 175.510 0.085 0.000 1.069 726 N CA 0.031 53.053 53.050 -0.047 0.000 0.947 726 N CB 0.643 38.900 38.487 -0.383 0.000 1.111 726 N HN 0.494 nan 8.380 nan 0.000 0.497 727 F N 6.752 126.706 119.950 0.007 0.000 2.069 727 F HA 0.034 4.560 4.527 -0.003 0.000 0.298 727 F C -0.888 174.952 175.800 0.067 0.000 1.113 727 F CA 1.145 59.173 58.000 0.047 0.000 1.214 727 F CB -0.875 38.160 39.000 0.057 0.000 0.978 727 F HN 0.499 nan 8.300 nan 0.000 0.474 728 P HA -0.178 nan 4.420 nan 0.000 0.216 728 P C 1.350 178.677 177.300 0.045 0.000 1.150 728 P CA 2.014 65.142 63.100 0.046 0.000 0.837 728 P CB -0.286 31.515 31.700 0.169 0.000 0.786 729 H N -1.465 117.552 119.070 -0.088 0.000 2.321 729 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 729 H C 2.205 177.456 175.328 -0.129 0.000 1.087 729 H CA 0.996 56.979 56.048 -0.108 0.000 1.319 729 H CB -0.672 29.037 29.762 -0.088 0.000 1.379 729 H HN 0.173 nan 8.280 nan 0.000 0.501 730 G N 1.275 110.068 108.800 -0.012 0.000 2.422 730 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 730 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 730 G C 1.593 176.378 174.900 -0.192 0.000 1.146 730 G CA 0.561 45.603 45.100 -0.096 0.000 0.769 730 G HN 0.182 nan 8.290 nan 0.000 0.547 731 I N 1.937 122.298 120.570 -0.350 0.000 2.286 731 I HA -0.126 4.043 4.170 -0.003 0.000 0.248 731 I C 3.226 179.256 176.117 -0.145 0.000 1.115 731 I CA 1.057 62.157 61.300 -0.333 0.000 1.392 731 I CB -1.298 36.438 38.000 -0.441 0.000 1.065 731 I HN 0.260 nan 8.210 nan 0.000 0.418 732 A N 0.060 122.821 122.820 -0.098 0.000 1.908 732 A HA -0.280 4.039 4.320 -0.003 0.000 0.218 732 A C 2.362 179.957 177.584 0.018 0.000 1.181 732 A CA 1.923 53.936 52.037 -0.040 0.000 0.627 732 A CB -0.750 18.202 19.000 -0.080 0.000 0.818 732 A HN 0.524 nan 8.150 nan 0.000 0.445 733 Q N -0.747 119.045 119.800 -0.013 0.000 2.079 733 Q HA -0.097 4.241 4.340 -0.003 0.000 0.200 733 Q C 2.218 178.307 176.000 0.147 0.000 0.974 733 Q CA 1.456 57.300 55.803 0.070 0.000 0.840 733 Q CB -0.336 28.404 28.738 0.002 0.000 0.898 733 Q HN 0.618 nan 8.270 nan 0.000 0.430 734 A N 0.643 123.490 122.820 0.044 0.000 1.902 734 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 734 A C 2.022 179.640 177.584 0.057 0.000 1.181 734 A CA 1.206 53.258 52.037 0.026 0.000 0.623 734 A CB -0.695 18.281 19.000 -0.040 0.000 0.818 734 A HN 0.442 nan 8.150 nan 0.000 0.443 735 L N -2.723 118.537 121.223 0.062 0.000 2.056 735 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 735 L C 2.508 179.458 176.870 0.134 0.000 1.078 735 L CA 1.555 56.447 54.840 0.087 0.000 0.749 735 L CB -0.493 41.607 42.059 0.068 0.000 0.901 735 L HN 0.755 nan 8.230 nan 0.000 0.433 736 W N 0.828 122.114 121.300 -0.022 0.000 2.350 736 W HA -0.227 4.432 4.660 -0.003 0.000 0.289 736 W C 2.281 178.795 176.519 -0.008 0.000 1.215 736 W CA 1.576 58.910 57.345 -0.018 0.000 1.236 736 W CB -0.024 29.415 29.460 -0.036 0.000 1.130 736 W HN 0.093 nan 8.180 nan 0.000 0.541 737 A N -0.129 122.710 122.820 0.031 0.000 2.169 737 A HA 0.347 4.665 4.320 -0.003 0.000 0.212 737 A C 1.734 179.264 177.584 -0.090 0.000 1.153 737 A CA 1.024 52.985 52.037 -0.126 0.000 0.756 737 A CB -1.071 17.938 19.000 0.015 0.000 0.813 737 A HN 0.900 nan 8.150 nan 0.000 0.471 738 G N -0.517 108.273 108.800 -0.017 0.000 2.212 738 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.255 738 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.255 738 G C 0.422 175.401 174.900 0.131 0.000 1.062 738 G CA 0.514 45.646 45.100 0.053 0.000 0.815 738 G HN 0.340 nan 8.290 nan 0.000 0.497 739 K N -0.903 119.531 120.400 0.057 0.000 2.469 739 K HA 0.250 4.568 4.320 -0.003 0.000 0.204 739 K C 0.684 177.231 176.600 -0.088 0.000 1.047 739 K CA -0.478 55.741 56.287 -0.112 0.000 1.072 739 K CB 0.777 33.156 32.500 -0.201 0.000 0.863 739 K HN 0.397 nan 8.250 nan 0.000 0.530 740 L N 2.159 123.462 121.223 0.132 0.000 2.401 740 L HA 0.181 4.519 4.340 -0.003 0.000 0.283 740 L C 0.382 177.518 176.870 0.443 0.000 1.151 740 L CA 0.118 55.046 54.840 0.147 0.000 0.942 740 L CB -0.270 41.802 42.059 0.022 0.000 1.283 740 L HN -0.081 nan 8.230 nan 0.000 0.442 741 F N 2.731 122.773 119.950 0.153 0.000 2.512 741 F HA 0.181 4.706 4.527 -0.003 0.000 0.296 741 F C 1.249 177.226 175.800 0.295 0.000 1.110 741 F CA 0.142 58.258 58.000 0.193 0.000 1.446 741 F CB -0.502 38.587 39.000 0.149 0.000 1.092 741 F HN 0.557 nan 8.300 nan 0.000 0.554 742 H N -1.888 117.379 119.070 0.328 0.000 2.902 742 H HA 0.480 5.034 4.556 -0.003 0.000 0.297 742 H C -1.493 173.904 175.328 0.115 0.000 1.406 742 H CA -0.703 55.488 56.048 0.239 0.000 1.134 742 H CB 1.917 31.769 29.762 0.150 0.000 1.833 742 H HN -0.094 nan 8.280 nan 0.000 0.527 743 I N 1.958 122.521 120.570 -0.011 0.000 2.753 743 I HA 0.135 4.304 4.170 -0.003 0.000 0.291 743 I C -1.656 174.475 176.117 0.022 0.000 1.425 743 I CA -0.575 60.729 61.300 0.007 0.000 1.039 743 I CB 2.090 39.982 38.000 -0.180 0.000 1.349 743 I HN 0.439 nan 8.210 nan 0.000 0.430 744 D N 7.769 128.221 120.400 0.087 0.000 2.280 744 D HA 0.530 5.168 4.640 -0.003 0.000 0.236 744 D C -0.777 175.457 176.300 -0.109 0.000 1.082 744 D CA 0.116 54.139 54.000 0.038 0.000 0.834 744 D CB 1.950 42.786 40.800 0.060 0.000 1.100 744 D HN 0.317 nan 8.370 nan 0.000 0.486 745 L N 3.422 124.505 121.223 -0.234 0.000 2.307 745 L HA 0.512 4.850 4.340 -0.003 0.000 0.284 745 L C 0.320 177.231 176.870 0.069 0.000 1.023 745 L CA -0.673 54.035 54.840 -0.221 0.000 0.810 745 L CB 0.931 42.581 42.059 -0.681 0.000 1.231 745 L HN 0.433 nan 8.230 nan 0.000 0.423 746 N N 1.588 120.408 118.700 0.200 0.000 3.441 746 N HA 0.558 5.296 4.740 -0.003 0.000 0.313 746 N C -1.030 174.573 175.510 0.154 0.000 1.526 746 N CA -0.521 52.661 53.050 0.220 0.000 0.871 746 N CB 1.095 39.652 38.487 0.116 0.000 1.779 746 N HN 0.504 nan 8.380 nan 0.000 0.529 747 G N -1.525 107.306 108.800 0.051 0.000 2.574 747 G HA2 0.586 4.544 3.960 -0.003 0.000 0.299 747 G HA3 0.586 4.544 3.960 -0.003 0.000 0.299 747 G C -1.784 173.079 174.900 -0.062 0.000 1.298 747 G CA -0.374 44.708 45.100 -0.031 0.000 0.952 747 G HN 0.706 nan 8.290 nan 0.000 0.477 748 Q N -0.552 119.197 119.800 -0.086 0.000 2.284 748 Q HA 0.484 4.822 4.340 -0.003 0.000 0.269 748 Q C -0.203 175.740 176.000 -0.095 0.000 1.026 748 Q CA -0.577 55.163 55.803 -0.106 0.000 0.831 748 Q CB 1.790 30.466 28.738 -0.104 0.000 1.322 748 Q HN 0.680 nan 8.270 nan 0.000 0.419 749 S N 2.026 117.661 115.700 -0.108 0.000 2.849 749 S HA 0.671 5.139 4.470 -0.003 0.000 0.244 749 S C 0.668 175.227 174.600 -0.068 0.000 1.297 749 S CA 0.195 58.348 58.200 -0.078 0.000 1.241 749 S CB -0.459 62.702 63.200 -0.065 0.000 0.958 749 S HN 1.356 nan 8.310 nan 0.000 0.489 750 G N 1.376 110.139 108.800 -0.063 0.000 2.409 750 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.421 750 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.421 750 G C -0.800 174.073 174.900 -0.045 0.000 1.259 750 G CA -0.762 44.313 45.100 -0.042 0.000 1.011 750 G HN 0.540 nan 8.290 nan 0.000 0.497 751 I N 2.304 122.861 120.570 -0.022 0.000 2.308 751 I HA 0.450 4.618 4.170 -0.003 0.000 0.293 751 I C 0.744 176.859 176.117 -0.004 0.000 1.078 751 I CA 0.171 61.464 61.300 -0.011 0.000 1.292 751 I CB 0.205 38.208 38.000 0.005 0.000 1.423 751 I HN 0.821 nan 8.210 nan 0.000 0.493 752 K N 5.069 125.458 120.400 -0.018 0.000 2.719 752 K HA 0.271 4.589 4.320 -0.003 0.000 0.281 752 K C -0.860 175.749 176.600 0.015 0.000 0.991 752 K CA -1.050 55.255 56.287 0.030 0.000 0.760 752 K CB 0.500 33.015 32.500 0.025 0.000 1.438 752 K HN 0.200 nan 8.250 nan 0.000 0.350 753 Y N 0.581 120.895 120.300 0.024 0.000 2.709 753 Y HA 0.143 4.690 4.550 -0.005 0.000 0.348 753 Y C 0.076 175.981 175.900 0.008 0.000 1.267 753 Y CA -0.377 57.735 58.100 0.020 0.000 1.486 753 Y CB -0.025 38.459 38.460 0.040 0.000 1.356 753 Y HN 0.597 nan 8.280 nan 0.000 0.639 754 D N 2.252 122.658 120.400 0.011 0.000 2.342 754 D HA 0.029 4.667 4.640 -0.003 0.000 0.260 754 D C 0.352 176.570 176.300 -0.137 0.000 1.278 754 D CA 0.270 54.227 54.000 -0.072 0.000 0.910 754 D CB 0.763 41.560 40.800 -0.005 0.000 1.079 754 D HN 0.733 nan 8.370 nan 0.000 0.496 755 Q N 2.046 121.659 119.800 -0.311 0.000 2.163 755 Q HA -0.039 4.299 4.340 -0.003 0.000 0.198 755 Q C -0.088 175.843 176.000 -0.115 0.000 0.954 755 Q CA 0.474 56.124 55.803 -0.254 0.000 0.851 755 Q CB 0.283 28.828 28.738 -0.321 0.000 0.928 755 Q HN 0.554 nan 8.270 nan 0.000 0.459 756 D N 0.558 120.902 120.400 -0.092 0.000 2.699 756 D HA -0.163 4.475 4.640 -0.003 0.000 0.239 756 D C -0.659 175.668 176.300 0.045 0.000 1.136 756 D CA 0.671 54.646 54.000 -0.041 0.000 0.668 756 D CB -1.438 39.293 40.800 -0.115 0.000 1.060 756 D HN 0.256 nan 8.370 nan 0.000 0.429 757 L N -0.209 121.040 121.223 0.044 0.000 2.472 757 L HA 0.187 4.525 4.340 -0.003 0.000 0.260 757 L C 1.768 178.755 176.870 0.195 0.000 1.209 757 L CA -0.484 54.415 54.840 0.099 0.000 0.817 757 L CB 0.318 42.392 42.059 0.025 0.000 1.106 757 L HN 0.104 nan 8.230 nan 0.000 0.479 758 R N 0.689 121.314 120.500 0.208 0.000 2.734 758 R HA 0.068 4.406 4.340 -0.003 0.000 0.266 758 R C -0.383 175.915 176.300 -0.003 0.000 1.044 758 R CA -0.581 55.538 56.100 0.032 0.000 1.128 758 R CB 0.221 30.449 30.300 -0.121 0.000 1.010 758 R HN 0.349 nan 8.270 nan 0.000 0.461 759 F N 1.758 121.604 119.950 -0.173 0.000 2.607 759 F HA 0.215 4.741 4.527 -0.002 0.000 0.374 759 F C 1.340 177.094 175.800 -0.078 0.000 1.104 759 F CA 1.901 59.873 58.000 -0.047 0.000 1.296 759 F CB 0.645 39.733 39.000 0.146 0.000 1.085 759 F HN 0.939 nan 8.300 nan 0.000 0.584 760 G N 2.473 110.741 108.800 -0.886 0.000 2.424 760 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.207 760 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.207 760 G C -1.927 172.753 174.900 -0.366 0.000 1.061 760 G CA -0.241 44.453 45.100 -0.676 0.000 0.657 760 G HN 0.896 nan 8.290 nan 0.000 0.508 761 P HA 0.651 nan 4.420 nan 0.000 0.276 761 P C 1.172 178.391 177.300 -0.135 0.000 1.261 761 P CA 2.446 65.459 63.100 -0.145 0.000 0.800 761 P CB 0.328 31.979 31.700 -0.082 0.000 1.066 762 G N 0.199 108.940 108.800 -0.098 0.000 2.509 762 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.256 762 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.256 762 G C 0.064 174.910 174.900 -0.089 0.000 1.152 762 G CA 0.325 45.372 45.100 -0.087 0.000 0.951 762 G HN 0.805 nan 8.290 nan 0.000 0.559 763 D N 1.568 121.920 120.400 -0.080 0.000 2.435 763 D HA 0.342 4.980 4.640 -0.003 0.000 0.230 763 D C 1.647 177.897 176.300 -0.083 0.000 1.215 763 D CA -0.202 53.764 54.000 -0.058 0.000 0.947 763 D CB 0.851 41.639 40.800 -0.020 0.000 1.048 763 D HN 0.430 nan 8.370 nan 0.000 0.512 764 L N 5.332 126.492 121.223 -0.106 0.000 2.017 764 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 764 L C 2.134 178.938 176.870 -0.110 0.000 1.073 764 L CA 1.654 56.407 54.840 -0.145 0.000 0.745 764 L CB -0.180 41.788 42.059 -0.152 0.000 0.894 764 L HN 0.302 nan 8.230 nan 0.000 0.432 765 R N -0.536 119.922 120.500 -0.071 0.000 2.120 765 R HA -0.093 4.245 4.340 -0.003 0.000 0.234 765 R C 2.193 178.551 176.300 0.096 0.000 1.123 765 R CA 1.175 57.244 56.100 -0.051 0.000 0.975 765 R CB -0.643 29.672 30.300 0.025 0.000 0.866 765 R HN 0.536 nan 8.270 nan 0.000 0.446 766 A N 1.325 124.229 122.820 0.140 0.000 1.930 766 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 766 A C 2.374 180.077 177.584 0.200 0.000 1.175 766 A CA 1.531 53.704 52.037 0.227 0.000 0.627 766 A CB -0.458 18.635 19.000 0.156 0.000 0.815 766 A HN 0.377 nan 8.150 nan 0.000 0.443 767 A N -0.961 121.898 122.820 0.065 0.000 1.902 767 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 767 A C 2.038 179.663 177.584 0.068 0.000 1.181 767 A CA 1.590 53.644 52.037 0.029 0.000 0.623 767 A CB -0.733 18.044 19.000 -0.372 0.000 0.818 767 A HN 0.693 nan 8.150 nan 0.000 0.443 768 F N -0.708 119.118 119.950 -0.207 0.000 2.069 768 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 768 F C 2.029 177.649 175.800 -0.300 0.000 1.113 768 F CA 1.871 59.659 58.000 -0.353 0.000 1.214 768 F CB -0.563 38.069 39.000 -0.614 0.000 0.978 768 F HN 0.397 nan 8.300 nan 0.000 0.474 769 W N -0.080 121.240 121.300 0.033 0.000 2.374 769 W HA -0.140 4.518 4.660 -0.004 0.000 0.288 769 W C 2.189 178.664 176.519 -0.072 0.000 1.218 769 W CA 0.561 57.859 57.345 -0.077 0.000 1.245 769 W CB -0.557 28.929 29.460 0.042 0.000 1.126 769 W HN 0.161 nan 8.180 nan 0.000 0.545 770 L N 0.060 121.415 121.223 0.219 0.000 2.027 770 L HA -0.138 4.200 4.340 -0.003 0.000 0.206 770 L C 2.120 179.035 176.870 0.075 0.000 1.074 770 L CA 1.810 56.768 54.840 0.197 0.000 0.745 770 L CB -1.149 41.116 42.059 0.344 0.000 0.898 770 L HN -0.144 nan 8.230 nan 0.000 0.433 771 V N 0.245 120.148 119.914 -0.018 0.000 2.343 771 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 771 V C 2.368 178.355 176.094 -0.179 0.000 1.051 771 V CA 1.980 64.177 62.300 -0.171 0.000 1.036 771 V CB -0.901 30.709 31.823 -0.354 0.000 0.654 771 V HN 0.626 nan 8.190 nan 0.000 0.451 772 D N -0.043 120.182 120.400 -0.292 0.000 2.116 772 D HA -0.229 4.409 4.640 -0.003 0.000 0.193 772 D C 1.984 178.266 176.300 -0.031 0.000 0.998 772 D CA 1.739 55.603 54.000 -0.227 0.000 0.836 772 D CB -0.161 40.444 40.800 -0.325 0.000 0.951 772 D HN 0.304 nan 8.370 nan 0.000 0.449 773 L N 0.052 121.288 121.223 0.022 0.000 2.027 773 L HA -0.031 4.307 4.340 -0.003 0.000 0.206 773 L C 2.191 179.089 176.870 0.047 0.000 1.074 773 L CA 1.477 56.347 54.840 0.050 0.000 0.745 773 L CB -0.557 41.535 42.059 0.055 0.000 0.898 773 L HN 0.210 nan 8.230 nan 0.000 0.433 774 L N -0.653 120.600 121.223 0.050 0.000 2.046 774 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 774 L C 2.672 179.627 176.870 0.141 0.000 1.077 774 L CA 1.164 56.066 54.840 0.103 0.000 0.747 774 L CB -0.749 41.398 42.059 0.147 0.000 0.896 774 L HN 0.315 nan 8.230 nan 0.000 0.432 775 E N -0.080 120.179 120.200 0.098 0.000 2.107 775 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 775 E C 2.386 179.023 176.600 0.062 0.000 0.982 775 E CA 1.553 58.003 56.400 0.084 0.000 0.809 775 E CB -0.215 29.516 29.700 0.052 0.000 0.756 775 E HN 0.516 nan 8.360 nan 0.000 0.459 776 S N 0.662 116.394 115.700 0.053 0.000 2.414 776 S HA 0.067 4.535 4.470 -0.003 0.000 0.227 776 S C 2.115 176.749 174.600 0.057 0.000 1.022 776 S CA 0.827 59.058 58.200 0.052 0.000 0.958 776 S CB 0.015 63.248 63.200 0.056 0.000 0.797 776 S HN 0.192 nan 8.310 nan 0.000 0.493 777 A N 0.989 123.850 122.820 0.069 0.000 2.167 777 A HA 0.507 4.825 4.320 -0.003 0.000 0.214 777 A C 1.762 179.396 177.584 0.083 0.000 1.151 777 A CA 0.644 52.726 52.037 0.075 0.000 0.735 777 A CB -1.313 17.736 19.000 0.082 0.000 0.802 777 A HN 1.610 nan 8.150 nan 0.000 0.467 778 G N -1.601 107.249 108.800 0.084 0.000 2.225 778 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.264 778 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.264 778 G C -0.029 174.916 174.900 0.075 0.000 1.060 778 G CA 0.201 45.338 45.100 0.062 0.000 0.833 778 G HN 1.069 nan 8.290 nan 0.000 0.498 779 Y N 0.829 121.128 120.300 -0.002 0.000 2.620 779 Y HA 0.391 4.939 4.550 -0.003 0.000 0.330 779 Y C 1.007 176.880 175.900 -0.045 0.000 1.186 779 Y CA 0.255 58.347 58.100 -0.014 0.000 1.467 779 Y CB 0.789 39.245 38.460 -0.007 0.000 1.262 779 Y HN 0.210 nan 8.280 nan 0.000 0.550 780 E N 3.906 123.749 120.200 -0.596 0.000 2.526 780 E HA 0.182 4.530 4.350 -0.003 0.000 0.208 780 E C 0.840 176.994 176.600 -0.743 0.000 0.997 780 E CA 0.376 56.449 56.400 -0.546 0.000 0.961 780 E CB 0.431 29.957 29.700 -0.290 0.000 1.030 780 E HN 0.857 nan 8.360 nan 0.000 0.483 781 G N 2.571 110.583 108.800 -1.315 0.000 2.621 781 G HA2 0.302 4.260 3.960 -0.003 0.000 0.271 781 G HA3 0.302 4.260 3.960 -0.003 0.000 0.271 781 G C -2.519 172.005 174.900 -0.627 0.000 1.236 781 G CA -0.960 43.657 45.100 -0.805 0.000 0.958 781 G HN -0.109 nan 8.290 nan 0.000 0.512 782 P HA 0.253 nan 4.420 nan 0.000 0.269 782 P C -0.510 176.623 177.300 -0.279 0.000 1.215 782 P CA -0.241 62.681 63.100 -0.296 0.000 0.780 782 P CB 0.535 32.128 31.700 -0.179 0.000 0.898 783 R N 1.407 121.696 120.500 -0.352 0.000 2.522 783 R HA 0.219 4.557 4.340 -0.003 0.000 0.290 783 R C 0.032 175.919 176.300 -0.688 0.000 1.216 783 R CA -0.190 55.615 56.100 -0.491 0.000 1.250 783 R CB -0.766 29.175 30.300 -0.599 0.000 1.143 783 R HN 0.524 nan 8.270 nan 0.000 0.553 784 H N 3.114 121.778 119.070 -0.677 0.000 2.580 784 H HA 0.167 4.721 4.556 -0.003 0.000 0.322 784 H C -0.781 174.094 175.328 -0.756 0.000 1.082 784 H CA -0.292 55.421 56.048 -0.558 0.000 1.383 784 H CB 0.605 30.274 29.762 -0.155 0.000 1.450 784 H HN 0.263 nan 8.280 nan 0.000 0.505 785 F N 3.738 123.164 119.950 -0.874 0.000 2.334 785 F HA 0.089 4.614 4.527 -0.003 0.000 0.367 785 F C 0.490 176.005 175.800 -0.474 0.000 1.115 785 F CA -0.822 56.789 58.000 -0.647 0.000 1.116 785 F CB 0.807 39.321 39.000 -0.809 0.000 1.230 785 F HN 0.494 nan 8.300 nan 0.000 0.484 786 D N 5.622 125.974 120.400 -0.081 0.000 2.499 786 D HA 0.213 4.851 4.640 -0.003 0.000 0.225 786 D C -0.946 175.477 176.300 0.205 0.000 1.124 786 D CA -0.117 53.933 54.000 0.083 0.000 0.938 786 D CB -0.034 40.885 40.800 0.199 0.000 1.014 786 D HN 0.188 nan 8.370 nan 0.000 0.517 787 F N 0.029 119.969 119.950 -0.018 0.000 2.675 787 F HA 0.691 5.215 4.527 -0.004 0.000 0.324 787 F C -1.317 174.466 175.800 -0.029 0.000 1.106 787 F CA -1.359 56.635 58.000 -0.010 0.000 0.970 787 F CB 1.231 40.254 39.000 0.039 0.000 1.385 787 F HN -0.209 nan 8.300 nan 0.000 0.489 788 K N 1.956 122.024 120.400 -0.553 0.000 2.545 788 K HA 0.431 4.749 4.320 -0.003 0.000 0.252 788 K C -2.938 173.455 176.600 -0.345 0.000 0.948 788 K CA -1.812 54.108 56.287 -0.611 0.000 0.827 788 K CB 2.122 34.186 32.500 -0.726 0.000 1.128 788 K HN 0.301 nan 8.250 nan 0.000 0.429 789 P HA 0.067 nan 4.420 nan 0.000 0.267 789 P C -2.494 174.927 177.300 0.201 0.000 1.209 789 P CA -0.980 62.128 63.100 0.013 0.000 0.763 789 P CB 0.034 31.715 31.700 -0.032 0.000 0.816 790 P HA -0.077 nan 4.420 nan 0.000 0.266 790 P C 0.965 178.386 177.300 0.202 0.000 1.186 790 P CA 0.173 63.419 63.100 0.242 0.000 0.767 790 P CB 0.404 32.190 31.700 0.143 0.000 0.820 791 R N 1.208 121.835 120.500 0.212 0.000 2.339 791 R HA -0.061 4.277 4.340 -0.003 0.000 0.199 791 R C 0.888 177.152 176.300 -0.060 0.000 1.018 791 R CA 1.541 57.615 56.100 -0.044 0.000 1.036 791 R CB -1.131 29.079 30.300 -0.150 0.000 0.899 791 R HN 0.455 nan 8.270 nan 0.000 0.473 792 T N -2.222 112.331 114.554 -0.002 0.000 3.085 792 T HA 0.035 4.383 4.350 -0.003 0.000 0.263 792 T C 0.345 175.016 174.700 -0.048 0.000 1.127 792 T CA 0.138 62.226 62.100 -0.021 0.000 1.103 792 T CB 0.042 68.915 68.868 0.008 0.000 0.921 792 T HN 0.159 nan 8.240 nan 0.000 0.510 793 E N 3.080 123.246 120.200 -0.056 0.000 2.283 793 E HA 0.383 4.731 4.350 -0.003 0.000 0.271 793 E C -0.252 176.247 176.600 -0.167 0.000 1.031 793 E CA -0.577 55.776 56.400 -0.079 0.000 0.868 793 E CB 1.001 30.675 29.700 -0.043 0.000 1.094 793 E HN 0.616 nan 8.360 nan 0.000 0.401 794 D N -0.200 120.103 120.400 -0.161 0.000 2.539 794 D HA 0.089 4.727 4.640 -0.003 0.000 0.276 794 D C 0.758 176.902 176.300 -0.259 0.000 1.206 794 D CA -0.520 53.320 54.000 -0.268 0.000 1.081 794 D CB 0.025 40.732 40.800 -0.155 0.000 1.142 794 D HN 0.161 nan 8.370 nan 0.000 0.595 795 F N 0.047 119.961 119.950 -0.059 0.000 2.216 795 F HA -0.063 4.463 4.527 -0.002 0.000 0.300 795 F C 1.940 177.712 175.800 -0.047 0.000 1.085 795 F CA 0.977 58.914 58.000 -0.105 0.000 1.326 795 F CB -0.632 38.386 39.000 0.030 0.000 1.027 795 F HN 0.232 nan 8.300 nan 0.000 0.497 796 D N -0.279 120.258 120.400 0.228 0.000 2.144 796 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 796 D C 2.558 178.944 176.300 0.144 0.000 0.984 796 D CA 1.465 55.605 54.000 0.234 0.000 0.834 796 D CB -0.881 40.015 40.800 0.159 0.000 0.955 796 D HN 0.343 nan 8.370 nan 0.000 0.465 797 G N 0.716 109.548 108.800 0.054 0.000 2.408 797 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.217 797 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.217 797 G C 1.887 176.790 174.900 0.005 0.000 1.150 797 G CA 0.590 45.706 45.100 0.028 0.000 0.776 797 G HN 0.218 nan 8.290 nan 0.000 0.542 798 V N -0.119 119.733 119.914 -0.102 0.000 2.255 798 V HA -0.207 3.911 4.120 -0.003 0.000 0.247 798 V C 2.454 178.419 176.094 -0.215 0.000 1.051 798 V CA 1.959 64.110 62.300 -0.248 0.000 1.018 798 V CB -0.695 30.820 31.823 -0.513 0.000 0.641 798 V HN 0.653 nan 8.190 nan 0.000 0.445 799 W N -0.276 121.081 121.300 0.096 0.000 2.425 799 W HA 0.046 4.705 4.660 -0.002 0.000 0.277 799 W C 2.534 179.059 176.519 0.010 0.000 1.231 799 W CA 0.602 57.962 57.345 0.027 0.000 1.248 799 W CB -0.391 29.077 29.460 0.014 0.000 1.117 799 W HN 0.180 nan 8.180 nan 0.000 0.568 800 A N -0.412 122.533 122.820 0.209 0.000 1.929 800 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 800 A C 2.001 179.630 177.584 0.074 0.000 1.176 800 A CA 1.890 53.999 52.037 0.120 0.000 0.628 800 A CB -1.056 17.999 19.000 0.092 0.000 0.816 800 A HN 0.159 nan 8.150 nan 0.000 0.444 801 S N -0.511 115.249 115.700 0.100 0.000 2.355 801 S HA -0.024 4.445 4.470 -0.003 0.000 0.222 801 S C 2.235 176.831 174.600 -0.006 0.000 1.031 801 S CA 1.442 59.711 58.200 0.115 0.000 0.993 801 S CB -0.426 62.951 63.200 0.296 0.000 0.859 801 S HN 0.766 nan 8.310 nan 0.000 0.453 802 A N 1.288 124.159 122.820 0.085 0.000 1.902 802 A HA 0.133 4.451 4.320 -0.003 0.000 0.217 802 A C 2.398 179.905 177.584 -0.129 0.000 1.181 802 A CA 1.896 53.895 52.037 -0.063 0.000 0.623 802 A CB -1.290 17.669 19.000 -0.068 0.000 0.818 802 A HN 0.665 nan 8.150 nan 0.000 0.443 803 A N -0.457 122.339 122.820 -0.040 0.000 1.902 803 A HA 0.106 4.424 4.320 -0.003 0.000 0.217 803 A C 2.430 179.934 177.584 -0.133 0.000 1.181 803 A CA 1.937 53.943 52.037 -0.052 0.000 0.623 803 A CB -1.444 17.564 19.000 0.014 0.000 0.818 803 A HN 0.785 nan 8.150 nan 0.000 0.443 804 G N -0.910 107.809 108.800 -0.134 0.000 2.450 804 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.220 804 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.220 804 G C 1.561 176.293 174.900 -0.281 0.000 1.130 804 G CA 1.292 46.294 45.100 -0.162 0.000 0.760 804 G HN 0.523 nan 8.290 nan 0.000 0.557 805 C N 0.457 119.463 119.300 -0.490 0.000 2.413 805 C HA -0.052 4.406 4.460 -0.003 0.000 0.277 805 C C 3.039 177.561 174.990 -0.781 0.000 1.228 805 C CA 1.337 59.870 59.018 -0.809 0.000 1.731 805 C CB -0.868 25.857 27.740 -1.691 0.000 2.042 805 C HN 0.488 nan 8.230 nan 0.000 0.468 806 M N -0.184 118.913 119.600 -0.838 0.000 2.132 806 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 806 M C 2.434 178.535 176.300 -0.332 0.000 1.065 806 M CA 1.468 56.238 55.300 -0.884 0.000 1.122 806 M CB -0.638 31.489 32.600 -0.789 0.000 1.365 806 M HN 0.373 nan 8.290 nan 0.000 0.411 807 R N 0.917 121.308 120.500 -0.182 0.000 2.080 807 R HA -0.173 4.165 4.340 -0.003 0.000 0.236 807 R C 1.834 178.086 176.300 -0.081 0.000 1.137 807 R CA 1.989 58.052 56.100 -0.061 0.000 0.943 807 R CB -0.204 30.062 30.300 -0.056 0.000 0.846 807 R HN 0.339 nan 8.270 nan 0.000 0.431 808 N N -0.154 118.497 118.700 -0.082 0.000 2.149 808 N HA -0.220 4.518 4.740 -0.003 0.000 0.188 808 N C 1.495 177.064 175.510 0.098 0.000 1.019 808 N CA 1.336 54.348 53.050 -0.063 0.000 0.857 808 N CB -0.574 37.839 38.487 -0.123 0.000 0.997 808 N HN 0.337 nan 8.380 nan 0.000 0.426 809 Y N 1.614 122.028 120.300 0.191 0.000 2.181 809 Y HA -0.062 4.486 4.550 -0.003 0.000 0.288 809 Y C 2.194 178.235 175.900 0.235 0.000 1.146 809 Y CA 1.264 59.584 58.100 0.366 0.000 1.164 809 Y CB -0.364 38.332 38.460 0.393 0.000 0.982 809 Y HN -0.026 nan 8.280 nan 0.000 0.515 810 L N -0.533 120.931 121.223 0.401 0.000 2.017 810 L HA -0.255 4.083 4.340 -0.003 0.000 0.208 810 L C 2.389 179.296 176.870 0.060 0.000 1.073 810 L CA 1.597 56.633 54.840 0.326 0.000 0.745 810 L CB -0.627 41.661 42.059 0.382 0.000 0.894 810 L HN 0.265 nan 8.230 nan 0.000 0.432 811 I N -0.771 119.625 120.570 -0.291 0.000 2.179 811 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 811 I C 2.385 178.423 176.117 -0.131 0.000 1.088 811 I CA 0.949 61.954 61.300 -0.491 0.000 1.357 811 I CB -0.240 37.407 38.000 -0.588 0.000 1.051 811 I HN 0.196 nan 8.210 nan 0.000 0.409 812 L N 0.950 122.118 121.223 -0.091 0.000 2.083 812 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 812 L C 2.450 179.280 176.870 -0.066 0.000 1.083 812 L CA 1.713 56.530 54.840 -0.038 0.000 0.752 812 L CB -1.104 40.912 42.059 -0.072 0.000 0.899 812 L HN 0.226 nan 8.230 nan 0.000 0.433 813 K N -0.287 120.057 120.400 -0.094 0.000 2.057 813 K HA -0.234 4.084 4.320 -0.003 0.000 0.207 813 K C 2.087 178.714 176.600 0.045 0.000 1.049 813 K CA 1.619 57.871 56.287 -0.059 0.000 0.931 813 K CB -0.017 32.514 32.500 0.052 0.000 0.714 813 K HN 0.399 nan 8.250 nan 0.000 0.440 814 E N 0.200 120.467 120.200 0.113 0.000 2.072 814 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 814 E C 1.936 178.634 176.600 0.164 0.000 0.985 814 E CA 0.711 57.210 56.400 0.165 0.000 0.801 814 E CB 0.160 30.021 29.700 0.269 0.000 0.750 814 E HN 0.212 nan 8.360 nan 0.000 0.452 815 R N 0.324 120.928 120.500 0.173 0.000 2.092 815 R HA -0.061 4.277 4.340 -0.003 0.000 0.231 815 R C 2.280 178.782 176.300 0.336 0.000 1.119 815 R CA 1.099 57.358 56.100 0.265 0.000 0.970 815 R CB -0.871 29.586 30.300 0.262 0.000 0.864 815 R HN 0.243 nan 8.270 nan 0.000 0.440 816 A N 1.588 124.504 122.820 0.161 0.000 1.877 816 A HA -0.061 4.257 4.320 -0.003 0.000 0.216 816 A C 2.465 180.102 177.584 0.089 0.000 1.186 816 A CA 1.887 53.875 52.037 -0.082 0.000 0.620 816 A CB -0.686 18.081 19.000 -0.387 0.000 0.822 816 A HN 0.338 nan 8.150 nan 0.000 0.443 817 A N -0.121 122.739 122.820 0.066 0.000 1.883 817 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 817 A C 2.526 180.151 177.584 0.067 0.000 1.186 817 A CA 2.331 54.408 52.037 0.066 0.000 0.624 817 A CB -1.107 17.934 19.000 0.068 0.000 0.822 817 A HN 1.129 nan 8.150 nan 0.000 0.444 818 A N -1.211 121.675 122.820 0.109 0.000 1.933 818 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 818 A C 2.043 179.552 177.584 -0.124 0.000 1.175 818 A CA 1.675 53.777 52.037 0.108 0.000 0.628 818 A CB -0.722 18.438 19.000 0.266 0.000 0.814 818 A HN 0.742 nan 8.150 nan 0.000 0.444 819 F N 0.751 120.478 119.950 -0.371 0.000 2.075 819 F HA -0.171 4.355 4.527 -0.002 0.000 0.297 819 F C 2.334 177.965 175.800 -0.283 0.000 1.113 819 F CA 1.919 59.523 58.000 -0.661 0.000 1.218 819 F CB -0.142 38.771 39.000 -0.145 0.000 0.984 819 F HN 0.056 nan 8.300 nan 0.000 0.472 820 R N 0.504 120.875 120.500 -0.214 0.000 2.148 820 R HA 0.043 4.381 4.340 -0.003 0.000 0.227 820 R C 2.183 178.372 176.300 -0.184 0.000 1.103 820 R CA 1.035 56.992 56.100 -0.238 0.000 0.983 820 R CB -1.363 28.924 30.300 -0.021 0.000 0.874 820 R HN 0.436 nan 8.270 nan 0.000 0.451 821 A N 1.023 123.770 122.820 -0.122 0.000 2.123 821 A HA -0.055 4.263 4.320 -0.003 0.000 0.214 821 A C 0.608 178.157 177.584 -0.059 0.000 1.152 821 A CA -0.059 51.941 52.037 -0.062 0.000 0.728 821 A CB -0.106 18.888 19.000 -0.010 0.000 0.814 821 A HN 0.093 nan 8.150 nan 0.000 0.464 822 D N 0.216 120.558 120.400 -0.097 0.000 2.401 822 D HA 0.150 4.788 4.640 -0.003 0.000 0.254 822 D C -1.719 174.555 176.300 -0.044 0.000 1.192 822 D CA -1.828 52.157 54.000 -0.024 0.000 0.885 822 D CB 1.150 41.978 40.800 0.046 0.000 1.147 822 D HN 0.028 nan 8.370 nan 0.000 0.478 823 P HA -0.097 nan 4.420 nan 0.000 0.220 823 P C 1.020 178.317 177.300 -0.004 0.000 1.148 823 P CA 0.772 63.866 63.100 -0.009 0.000 0.803 823 P CB 0.261 31.965 31.700 0.007 0.000 0.782 824 E N -0.420 119.791 120.200 0.019 0.000 2.204 824 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 824 E C 1.652 178.262 176.600 0.018 0.000 0.989 824 E CA 0.709 57.129 56.400 0.032 0.000 0.824 824 E CB -0.167 29.570 29.700 0.062 0.000 0.756 824 E HN -0.014 nan 8.360 nan 0.000 0.477 825 V N 1.019 120.913 119.914 -0.034 0.000 2.488 825 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 825 V C 2.303 178.328 176.094 -0.115 0.000 1.046 825 V CA 1.228 63.453 62.300 -0.125 0.000 1.053 825 V CB -0.261 31.289 31.823 -0.456 0.000 0.679 825 V HN 0.272 nan 8.190 nan 0.000 0.458 826 Q N -0.067 119.671 119.800 -0.104 0.000 2.170 826 Q HA -0.244 4.094 4.340 -0.003 0.000 0.203 826 Q C 2.185 178.173 176.000 -0.019 0.000 0.976 826 Q CA 1.749 57.514 55.803 -0.064 0.000 0.858 826 Q CB -0.219 28.489 28.738 -0.051 0.000 0.907 826 Q HN 0.779 nan 8.270 nan 0.000 0.433 827 E N 0.129 120.325 120.200 -0.007 0.000 2.072 827 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 827 E C 1.812 178.428 176.600 0.027 0.000 0.985 827 E CA 0.889 57.296 56.400 0.012 0.000 0.801 827 E CB 0.053 29.762 29.700 0.016 0.000 0.750 827 E HN 0.286 nan 8.360 nan 0.000 0.452 828 A N 0.808 123.650 122.820 0.036 0.000 1.969 828 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 828 A C 2.136 179.771 177.584 0.085 0.000 1.169 828 A CA 0.802 52.880 52.037 0.069 0.000 0.635 828 A CB -0.488 18.571 19.000 0.098 0.000 0.810 828 A HN 0.292 nan 8.150 nan 0.000 0.445 829 L N -1.099 120.161 121.223 0.062 0.000 2.093 829 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 829 L C 2.834 179.745 176.870 0.068 0.000 1.085 829 L CA 1.214 56.100 54.840 0.076 0.000 0.755 829 L CB -0.395 41.688 42.059 0.040 0.000 0.904 829 L HN 0.341 nan 8.230 nan 0.000 0.435 830 R N -0.218 120.308 120.500 0.044 0.000 2.090 830 R HA -0.068 4.270 4.340 -0.003 0.000 0.228 830 R C 2.407 178.730 176.300 0.038 0.000 1.110 830 R CA 1.160 57.281 56.100 0.036 0.000 0.973 830 R CB -0.401 29.913 30.300 0.023 0.000 0.869 830 R HN 0.321 nan 8.270 nan 0.000 0.440 831 A N 1.106 123.950 122.820 0.040 0.000 1.972 831 A HA -0.047 4.271 4.320 -0.003 0.000 0.219 831 A C 2.093 179.691 177.584 0.024 0.000 1.169 831 A CA 1.618 53.672 52.037 0.028 0.000 0.635 831 A CB -0.271 18.748 19.000 0.031 0.000 0.810 831 A HN 0.365 nan 8.150 nan 0.000 0.446 832 A N -1.968 120.894 122.820 0.068 0.000 2.275 832 A HA 0.409 4.727 4.320 -0.003 0.000 0.212 832 A C 1.065 178.719 177.584 0.117 0.000 1.201 832 A CA 0.480 52.577 52.037 0.100 0.000 0.843 832 A CB -0.151 19.037 19.000 0.312 0.000 0.873 832 A HN 0.400 nan 8.150 nan 0.000 0.492 833 R N -2.099 118.446 120.500 0.074 0.000 3.776 833 R HA -0.145 4.193 4.340 -0.003 0.000 0.312 833 R C 0.688 177.036 176.300 0.081 0.000 1.181 833 R CA 0.676 56.815 56.100 0.065 0.000 0.836 833 R CB -2.523 27.805 30.300 0.046 0.000 1.324 833 R HN 0.390 nan 8.270 nan 0.000 0.501 834 L N 0.668 121.946 121.223 0.092 0.000 2.265 834 L HA -0.158 4.181 4.340 -0.003 0.000 0.215 834 L C 2.035 178.933 176.870 0.046 0.000 1.117 834 L CA 2.437 57.320 54.840 0.071 0.000 0.782 834 L CB -0.939 41.162 42.059 0.070 0.000 0.914 834 L HN 0.426 nan 8.230 nan 0.000 0.441 835 D N -0.749 119.676 120.400 0.042 0.000 2.149 835 D HA -0.205 4.434 4.640 -0.003 0.000 0.201 835 D C 1.707 178.024 176.300 0.029 0.000 0.972 835 D CA 0.794 54.812 54.000 0.031 0.000 0.835 835 D CB -0.339 40.477 40.800 0.026 0.000 0.966 835 D HN 0.337 nan 8.370 nan 0.000 0.476 836 E N -0.312 119.908 120.200 0.032 0.000 2.204 836 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 836 E C 2.065 178.681 176.600 0.026 0.000 0.989 836 E CA 0.136 56.553 56.400 0.029 0.000 0.824 836 E CB -0.096 29.623 29.700 0.032 0.000 0.756 836 E HN 0.153 nan 8.360 nan 0.000 0.477 837 L N 0.705 121.946 121.223 0.030 0.000 2.127 837 L HA -0.122 4.216 4.340 -0.003 0.000 0.211 837 L C 2.056 178.934 176.870 0.013 0.000 1.089 837 L CA 1.811 56.662 54.840 0.019 0.000 0.757 837 L CB -0.350 41.720 42.059 0.019 0.000 0.899 837 L HN -0.014 nan 8.230 nan 0.000 0.434 838 A N -1.501 121.330 122.820 0.018 0.000 2.167 838 A HA -0.016 4.302 4.320 -0.003 0.000 0.214 838 A C 1.146 178.742 177.584 0.020 0.000 1.151 838 A CA 0.109 52.158 52.037 0.020 0.000 0.735 838 A CB -0.468 18.546 19.000 0.023 0.000 0.802 838 A HN 0.590 nan 8.150 nan 0.000 0.467 839 Q N 0.660 120.471 119.800 0.018 0.000 2.327 839 Q HA 0.330 4.668 4.340 -0.003 0.000 0.254 839 Q C -2.393 173.616 176.000 0.014 0.000 0.952 839 Q CA -1.926 53.887 55.803 0.017 0.000 0.884 839 Q CB 0.170 28.918 28.738 0.016 0.000 1.224 839 Q HN 0.184 nan 8.270 nan 0.000 0.422 840 P HA -0.008 nan 4.420 nan 0.000 0.268 840 P C 0.155 177.459 177.300 0.006 0.000 1.205 840 P CA 0.089 63.197 63.100 0.013 0.000 0.771 840 P CB 0.750 32.458 31.700 0.013 0.000 0.858 841 T N 1.046 115.601 114.554 0.001 0.000 2.788 841 T HA -0.025 4.323 4.350 -0.003 0.000 0.268 841 T C 0.925 175.620 174.700 -0.009 0.000 1.044 841 T CA 1.674 63.770 62.100 -0.007 0.000 1.139 841 T CB -0.133 68.727 68.868 -0.014 0.000 0.867 841 T HN 0.543 nan 8.240 nan 0.000 0.454 842 A N 0.418 123.235 122.820 -0.005 0.000 3.370 842 A HA 0.646 4.965 4.320 -0.003 0.000 0.295 842 A C 1.372 178.956 177.584 -0.001 0.000 1.030 842 A CA -0.027 52.006 52.037 -0.006 0.000 0.883 842 A CB 0.148 19.140 19.000 -0.013 0.000 1.191 842 A HN 0.315 nan 8.150 nan 0.000 0.507 843 G N 0.722 109.524 108.800 0.002 0.000 2.471 843 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.219 843 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.219 843 G C 0.900 175.802 174.900 0.003 0.000 1.125 843 G CA 1.273 46.376 45.100 0.004 0.000 0.775 843 G HN 0.688 nan 8.290 nan 0.000 0.548 844 D N 0.308 120.709 120.400 0.002 0.000 2.348 844 D HA 0.228 4.866 4.640 -0.003 0.000 0.216 844 D C 1.318 177.618 176.300 -0.001 0.000 0.970 844 D CA 0.776 54.777 54.000 0.001 0.000 0.889 844 D CB -0.393 40.408 40.800 0.002 0.000 0.912 844 D HN 0.664 nan 8.370 nan 0.000 0.524 845 G N 0.021 108.819 108.800 -0.003 0.000 2.662 845 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.686 845 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.686 845 G C 0.149 175.043 174.900 -0.010 0.000 1.271 845 G CA -0.228 44.869 45.100 -0.005 0.000 0.816 845 G HN 0.235 nan 8.290 nan 0.000 0.608 846 L N 0.020 121.235 121.223 -0.012 0.000 1.989 846 L HA -0.149 4.189 4.340 -0.003 0.000 0.211 846 L C 3.050 179.909 176.870 -0.019 0.000 1.071 846 L CA 2.642 57.471 54.840 -0.018 0.000 0.749 846 L CB -0.384 41.663 42.059 -0.019 0.000 0.890 846 L HN 0.754 nan 8.230 nan 0.000 0.431 847 Q N -0.298 119.493 119.800 -0.015 0.000 2.096 847 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 847 Q C 2.197 178.191 176.000 -0.011 0.000 0.982 847 Q CA 1.804 57.599 55.803 -0.013 0.000 0.850 847 Q CB -0.610 28.122 28.738 -0.010 0.000 0.901 847 Q HN 0.625 nan 8.270 nan 0.000 0.422 848 A N 0.809 123.625 122.820 -0.007 0.000 1.873 848 A HA -0.147 4.171 4.320 -0.003 0.000 0.215 848 A C 2.142 179.723 177.584 -0.005 0.000 1.186 848 A CA 1.373 53.408 52.037 -0.003 0.000 0.616 848 A CB -0.706 18.294 19.000 -0.001 0.000 0.823 848 A HN 0.340 nan 8.150 nan 0.000 0.442 849 L N 0.014 121.230 121.223 -0.012 0.000 2.012 849 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 849 L C 2.238 179.094 176.870 -0.022 0.000 1.073 849 L CA 1.844 56.673 54.840 -0.018 0.000 0.748 849 L CB -0.604 41.438 42.059 -0.027 0.000 0.891 849 L HN 0.405 nan 8.230 nan 0.000 0.431 850 L N -0.403 120.802 121.223 -0.030 0.000 2.083 850 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 850 L C 0.360 177.219 176.870 -0.019 0.000 1.083 850 L CA 1.380 56.197 54.840 -0.040 0.000 0.752 850 L CB -2.085 39.949 42.059 -0.042 0.000 0.899 850 L HN 0.229 nan 8.230 nan 0.000 0.433 851 P HA -0.045 nan 4.420 nan 0.000 0.251 851 P C 0.092 177.404 177.300 0.020 0.000 1.223 851 P CA 0.491 63.596 63.100 0.007 0.000 0.796 851 P CB -0.068 31.635 31.700 0.005 0.000 1.068 852 D N -0.435 119.977 120.400 0.021 0.000 2.402 852 D HA 0.092 4.730 4.640 -0.003 0.000 0.235 852 D C 1.396 177.735 176.300 0.065 0.000 1.226 852 D CA -0.076 53.946 54.000 0.036 0.000 0.918 852 D CB 0.107 40.922 40.800 0.025 0.000 1.043 852 D HN 0.125 nan 8.370 nan 0.000 0.506 853 R N 1.379 121.922 120.500 0.071 0.000 2.152 853 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 853 R C 1.910 178.280 176.300 0.116 0.000 1.117 853 R CA 1.240 57.399 56.100 0.099 0.000 0.981 853 R CB -0.058 30.287 30.300 0.075 0.000 0.870 853 R HN 0.427 nan 8.270 nan 0.000 0.451 854 S N -0.115 115.646 115.700 0.101 0.000 2.515 854 S HA 0.039 4.507 4.470 -0.003 0.000 0.231 854 S C 1.852 176.549 174.600 0.161 0.000 0.987 854 S CA 0.673 58.953 58.200 0.132 0.000 0.936 854 S CB 0.343 63.606 63.200 0.106 0.000 0.766 854 S HN 0.309 nan 8.310 nan 0.000 0.528 855 A N -0.641 122.238 122.820 0.098 0.000 2.178 855 A HA 0.541 4.859 4.320 -0.003 0.000 0.211 855 A C 1.305 178.939 177.584 0.083 0.000 1.157 855 A CA 0.327 52.368 52.037 0.007 0.000 0.780 855 A CB -0.284 18.714 19.000 -0.004 0.000 0.828 855 A HN 0.617 nan 8.150 nan 0.000 0.476 856 F N -1.708 118.246 119.950 0.007 0.000 1.788 856 F HA 0.182 4.707 4.527 -0.003 0.000 0.235 856 F C 1.450 177.311 175.800 0.102 0.000 1.248 856 F CA 0.556 58.578 58.000 0.037 0.000 1.301 856 F CB -0.340 38.656 39.000 -0.005 0.000 1.951 856 F HN 0.051 nan 8.300 nan 0.000 0.199 857 E N 0.810 121.137 120.200 0.211 0.000 2.070 857 E HA -0.195 4.153 4.350 -0.003 0.000 0.197 857 E C 0.732 177.340 176.600 0.013 0.000 1.004 857 E CA 2.075 58.522 56.400 0.080 0.000 0.805 857 E CB -0.167 29.620 29.700 0.144 0.000 0.744 857 E HN 0.372 nan 8.360 nan 0.000 0.451 858 D N -1.032 119.407 120.400 0.065 0.000 2.402 858 D HA 0.049 4.687 4.640 -0.003 0.000 0.216 858 D C -0.434 175.909 176.300 0.072 0.000 1.128 858 D CA -0.228 53.800 54.000 0.045 0.000 0.833 858 D CB -0.073 40.757 40.800 0.049 0.000 0.971 858 D HN 0.042 nan 8.370 nan 0.000 0.503 859 F N 2.128 122.036 119.950 -0.071 0.000 2.471 859 F HA 0.179 4.704 4.527 -0.003 0.000 0.353 859 F C 0.361 176.111 175.800 -0.084 0.000 1.113 859 F CA -0.531 57.431 58.000 -0.063 0.000 1.262 859 F CB 0.831 39.799 39.000 -0.054 0.000 1.146 859 F HN -0.304 nan 8.300 nan 0.000 0.578 860 D N 7.830 127.759 120.400 -0.784 0.000 2.472 860 D HA 0.332 4.970 4.640 -0.003 0.000 0.234 860 D C -2.054 173.735 176.300 -0.851 0.000 1.088 860 D CA -2.455 51.189 54.000 -0.594 0.000 0.882 860 D CB 1.514 42.098 40.800 -0.360 0.000 1.037 860 D HN 0.221 nan 8.370 nan 0.000 0.520 861 P HA -0.047 nan 4.420 nan 0.000 0.220 861 P C 0.643 177.842 177.300 -0.169 0.000 1.148 861 P CA 0.663 63.617 63.100 -0.243 0.000 0.803 861 P CB 0.540 32.250 31.700 0.017 0.000 0.782 862 D N -0.582 119.718 120.400 -0.167 0.000 2.123 862 D HA -0.066 4.572 4.640 -0.003 0.000 0.200 862 D C 2.059 178.284 176.300 -0.124 0.000 0.976 862 D CA 1.439 55.372 54.000 -0.112 0.000 0.831 862 D CB -0.818 39.926 40.800 -0.093 0.000 0.974 862 D HN 0.033 nan 8.370 nan 0.000 0.469 863 A N 1.235 123.951 122.820 -0.174 0.000 1.877 863 A HA -0.057 4.261 4.320 -0.003 0.000 0.216 863 A C 2.323 179.825 177.584 -0.137 0.000 1.186 863 A CA 2.354 54.301 52.037 -0.150 0.000 0.620 863 A CB -0.846 18.050 19.000 -0.173 0.000 0.822 863 A HN 0.228 nan 8.150 nan 0.000 0.443 864 A N -0.185 122.518 122.820 -0.195 0.000 1.933 864 A HA 0.138 4.456 4.320 -0.003 0.000 0.218 864 A C 2.465 180.028 177.584 -0.036 0.000 1.175 864 A CA 2.118 54.098 52.037 -0.094 0.000 0.628 864 A CB -0.983 17.986 19.000 -0.052 0.000 0.814 864 A HN 1.127 nan 8.150 nan 0.000 0.444 865 A N -0.324 122.470 122.820 -0.044 0.000 2.019 865 A HA 0.211 4.529 4.320 -0.003 0.000 0.219 865 A C 2.357 179.921 177.584 -0.034 0.000 1.164 865 A CA 1.739 53.763 52.037 -0.021 0.000 0.644 865 A CB -0.771 18.218 19.000 -0.018 0.000 0.805 865 A HN 1.054 nan 8.150 nan 0.000 0.449 866 A N -0.167 122.624 122.820 -0.047 0.000 2.067 866 A HA -0.014 4.304 4.320 -0.003 0.000 0.219 866 A C 1.362 178.919 177.584 -0.045 0.000 1.158 866 A CA 0.196 52.206 52.037 -0.045 0.000 0.661 866 A CB -0.243 18.728 19.000 -0.049 0.000 0.801 866 A HN 0.527 nan 8.150 nan 0.000 0.452 867 R N 0.706 121.178 120.500 -0.047 0.000 2.404 867 R HA 0.300 4.638 4.340 -0.003 0.000 0.315 867 R C 0.633 176.887 176.300 -0.076 0.000 1.032 867 R CA 0.193 56.261 56.100 -0.053 0.000 0.992 867 R CB 0.310 30.583 30.300 -0.045 0.000 0.959 867 R HN 0.338 nan 8.270 nan 0.000 0.428 868 G N 2.531 111.282 108.800 -0.083 0.000 2.483 868 G HA2 0.049 4.007 3.960 -0.003 0.000 0.248 868 G HA3 0.049 4.007 3.960 -0.003 0.000 0.248 868 G C 0.916 175.698 174.900 -0.197 0.000 1.248 868 G CA -0.645 44.386 45.100 -0.116 0.000 0.838 868 G HN 0.486 nan 8.290 nan 0.000 0.566 869 M N 1.925 121.320 119.600 -0.343 0.000 2.492 869 M HA 0.126 4.604 4.480 -0.003 0.000 0.262 869 M C 2.127 178.075 176.300 -0.587 0.000 1.090 869 M CA 0.581 55.471 55.300 -0.683 0.000 1.110 869 M CB -1.070 30.657 32.600 -1.454 0.000 1.407 869 M HN 1.220 nan 8.290 nan 0.000 0.470 870 A N 0.027 122.676 122.820 -0.284 0.000 2.832 870 A HA -0.223 4.095 4.320 -0.003 0.000 0.280 870 A C 0.886 178.514 177.584 0.073 0.000 1.464 870 A CA 0.731 52.721 52.037 -0.077 0.000 0.804 870 A CB -2.599 16.381 19.000 -0.033 0.000 1.020 870 A HN 0.366 nan 8.150 nan 0.000 0.563 871 F N 0.008 119.982 119.950 0.039 0.000 2.293 871 F HA 0.011 4.536 4.527 -0.003 0.000 0.297 871 F C 2.205 178.042 175.800 0.061 0.000 1.089 871 F CA 1.233 59.261 58.000 0.046 0.000 1.377 871 F CB -0.308 38.709 39.000 0.028 0.000 1.051 871 F HN 0.410 nan 8.300 nan 0.000 0.511 872 E N 0.094 120.434 120.200 0.233 0.000 2.106 872 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 872 E C 2.340 179.025 176.600 0.142 0.000 0.984 872 E CA 0.587 57.082 56.400 0.158 0.000 0.806 872 E CB -0.376 29.390 29.700 0.109 0.000 0.750 872 E HN 0.376 nan 8.360 nan 0.000 0.458 873 R N 0.680 121.261 120.500 0.134 0.000 2.075 873 R HA -0.124 4.214 4.340 -0.003 0.000 0.232 873 R C 2.433 178.834 176.300 0.168 0.000 1.126 873 R CA 0.854 57.028 56.100 0.123 0.000 0.963 873 R CB -0.257 30.101 30.300 0.097 0.000 0.858 873 R HN 0.099 nan 8.270 nan 0.000 0.435 874 L N 1.425 122.773 121.223 0.208 0.000 2.017 874 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 874 L C 1.668 178.726 176.870 0.314 0.000 1.073 874 L CA 2.299 57.301 54.840 0.271 0.000 0.745 874 L CB -0.801 41.431 42.059 0.289 0.000 0.894 874 L HN 0.205 nan 8.230 nan 0.000 0.432 875 D N -1.538 119.012 120.400 0.249 0.000 2.178 875 D HA -0.247 4.391 4.640 -0.003 0.000 0.201 875 D C 2.148 178.557 176.300 0.183 0.000 0.980 875 D CA 0.980 55.118 54.000 0.231 0.000 0.842 875 D CB 0.040 40.939 40.800 0.166 0.000 0.948 875 D HN 0.429 nan 8.370 nan 0.000 0.472 876 Q N -0.191 119.701 119.800 0.152 0.000 2.172 876 Q HA 0.020 4.358 4.340 -0.003 0.000 0.200 876 Q C 2.045 178.121 176.000 0.127 0.000 0.964 876 Q CA 0.984 56.850 55.803 0.104 0.000 0.855 876 Q CB -0.287 28.501 28.738 0.083 0.000 0.918 876 Q HN 0.393 nan 8.270 nan 0.000 0.444 877 L N -0.434 120.917 121.223 0.213 0.000 2.083 877 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 877 L C 2.288 179.404 176.870 0.410 0.000 1.083 877 L CA 1.076 56.098 54.840 0.303 0.000 0.752 877 L CB -0.625 41.654 42.059 0.366 0.000 0.899 877 L HN 0.304 nan 8.230 nan 0.000 0.433 878 A N -0.573 122.460 122.820 0.354 0.000 1.933 878 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 878 A C 2.215 179.637 177.584 -0.270 0.000 1.175 878 A CA 1.964 53.959 52.037 -0.070 0.000 0.628 878 A CB -0.444 18.465 19.000 -0.152 0.000 0.814 878 A HN 0.378 nan 8.150 nan 0.000 0.444 879 M N 0.083 119.604 119.600 -0.133 0.000 2.099 879 M HA -0.119 4.359 4.480 -0.003 0.000 0.262 879 M C 1.279 177.479 176.300 -0.166 0.000 1.067 879 M CA 2.160 57.342 55.300 -0.196 0.000 1.124 879 M CB -0.470 32.077 32.600 -0.088 0.000 1.353 879 M HN 0.334 nan 8.290 nan 0.000 0.410 880 D N -0.544 119.815 120.400 -0.069 0.000 2.116 880 D HA -0.218 4.420 4.640 -0.003 0.000 0.193 880 D C 2.084 178.303 176.300 -0.135 0.000 0.998 880 D CA 1.494 55.441 54.000 -0.089 0.000 0.836 880 D CB -0.630 40.128 40.800 -0.069 0.000 0.951 880 D HN 0.513 nan 8.370 nan 0.000 0.449 881 H N -0.270 118.774 119.070 -0.044 0.000 2.321 881 H HA -0.094 4.460 4.556 -0.003 0.000 0.300 881 H C 2.249 177.479 175.328 -0.165 0.000 1.087 881 H CA 0.847 56.883 56.048 -0.020 0.000 1.319 881 H CB -0.379 29.480 29.762 0.163 0.000 1.379 881 H HN 0.110 nan 8.280 nan 0.000 0.501 882 L N 1.056 122.085 121.223 -0.324 0.000 2.046 882 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 882 L C 2.052 178.774 176.870 -0.246 0.000 1.077 882 L CA 1.438 55.989 54.840 -0.481 0.000 0.747 882 L CB -0.642 40.905 42.059 -0.853 0.000 0.896 882 L HN 0.139 nan 8.230 nan 0.000 0.432 883 L N -0.252 120.852 121.223 -0.199 0.000 2.599 883 L HA 0.206 4.544 4.340 -0.003 0.000 0.230 883 L C 1.419 178.236 176.870 -0.087 0.000 1.141 883 L CA 0.458 55.218 54.840 -0.132 0.000 0.877 883 L CB -1.043 40.946 42.059 -0.118 0.000 1.009 883 L HN 0.561 nan 8.230 nan 0.000 0.447 884 G N 0.763 109.517 108.800 -0.078 0.000 2.249 884 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.273 884 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.273 884 G C 0.626 175.489 174.900 -0.062 0.000 1.036 884 G CA 0.351 45.424 45.100 -0.046 0.000 0.824 884 G HN 0.510 nan 8.290 nan 0.000 0.504 885 A N -0.528 122.237 122.820 -0.091 0.000 2.532 885 A HA 0.730 5.048 4.320 -0.003 0.000 0.273 885 A C 0.994 178.512 177.584 -0.110 0.000 1.342 885 A CA 1.357 53.346 52.037 -0.080 0.000 0.929 885 A CB -0.016 18.941 19.000 -0.071 0.000 1.051 885 A HN 1.651 nan 8.150 nan 0.000 0.521 886 R N -2.926 117.483 120.500 -0.152 0.000 3.067 886 R HA 0.394 4.732 4.340 -0.003 0.000 0.276 886 R C 0.443 176.614 176.300 -0.215 0.000 0.940 886 R CA -0.223 55.743 56.100 -0.224 0.000 0.816 886 R CB -0.568 29.509 30.300 -0.372 0.000 1.501 886 R HN 0.491 nan 8.270 nan 0.000 0.478 887 G N 0.000 108.686 108.800 -0.190 0.000 5.446 887 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 887 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 887 G CA 0.000 45.148 45.100 0.080 0.000 0.502 887 G HN 0.000 nan 8.290 nan 0.000 0.925