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 1xym_1_B DATA FIRST_RESID 501 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIK PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.432 174.600 -0.281 0.000 1.055 501 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 501 S CB 0.000 63.222 63.200 0.037 0.000 0.593 502 Y N 2.117 122.456 120.300 0.064 0.000 2.658 502 Y HA 0.150 nan 4.550 nan 0.000 0.362 502 Y C -1.483 174.479 175.900 0.104 0.000 1.017 502 Y CA -0.309 57.845 58.100 0.090 0.000 1.134 502 Y CB 1.077 39.590 38.460 0.090 0.000 1.144 502 Y HN -0.171 8.263 8.280 0.257 0.000 0.655 503 Q N 3.341 123.242 119.800 0.168 0.000 2.278 503 Q HA 0.235 nan 4.340 nan 0.000 0.257 503 Q C -1.903 174.211 176.000 0.190 0.000 0.928 503 Q CA -2.812 53.082 55.803 0.153 0.000 0.932 503 Q CB 1.569 30.362 28.738 0.091 0.000 1.221 503 Q HN -0.012 8.321 8.270 0.105 0.000 0.434 504 P HA 0.066 nan 4.420 nan 0.000 0.271 504 P C -1.598 175.815 177.300 0.188 0.000 1.218 504 P CA -0.133 63.148 63.100 0.301 0.000 0.780 504 P CB 0.888 32.840 31.700 0.421 0.000 0.901 505 T N -3.703 110.943 114.554 0.153 0.000 2.883 505 T HA 0.471 nan 4.350 nan 0.000 0.301 505 T C -1.069 173.678 174.700 0.078 0.000 1.158 505 T CA -2.530 59.629 62.100 0.098 0.000 1.007 505 T CB 1.119 70.020 68.868 0.055 0.000 1.186 505 T HN -0.092 8.500 8.240 0.146 -0.265 0.499 506 P HA -0.209 nan 4.420 nan 0.000 0.222 506 P C 1.073 178.366 177.300 -0.010 0.000 1.142 506 P CA 2.445 65.621 63.100 0.127 0.000 0.788 506 P CB -0.068 31.745 31.700 0.188 0.000 0.767 507 E N -1.720 118.443 120.200 -0.062 0.000 2.268 507 E HA -0.238 nan 4.350 nan 0.000 0.195 507 E C 0.893 177.332 176.600 -0.267 0.000 0.995 507 E CA 2.128 58.444 56.400 -0.141 0.000 0.836 507 E CB -0.377 29.271 29.700 -0.086 0.000 0.763 507 E HN -0.556 7.745 8.360 -0.019 0.047 0.491 508 D N -2.624 117.573 120.400 -0.338 0.000 2.371 508 D HA -0.047 nan 4.640 nan 0.000 0.221 508 D C -0.200 175.552 176.300 -0.914 0.000 0.986 508 D CA 0.839 54.430 54.000 -0.680 0.000 0.899 508 D CB 0.262 40.515 40.800 -0.912 0.000 0.902 508 D HN -0.461 7.748 8.370 -0.224 0.026 0.530 509 R N -5.441 114.689 120.500 -0.615 0.000 3.641 509 R HA -0.452 nan 4.340 nan 0.000 0.286 509 R C -0.959 175.156 176.300 -0.309 0.000 1.153 509 R CA 0.743 56.498 56.100 -0.576 0.000 0.775 509 R CB -2.751 27.209 30.300 -0.565 0.000 1.215 509 R HN -0.385 7.411 8.270 -0.482 0.185 0.474 510 F N -1.940 117.973 119.950 -0.063 0.000 2.467 510 F HA 0.270 nan 4.527 nan 0.000 0.362 510 F C -0.406 175.436 175.800 0.070 0.000 1.090 510 F CA -0.913 57.060 58.000 -0.045 0.000 1.202 510 F CB -0.147 38.932 39.000 0.132 0.000 1.113 510 F HN -0.399 7.742 8.300 -0.218 0.028 0.541 511 T N -0.078 114.560 114.554 0.140 0.000 2.916 511 T HA 0.780 nan 4.350 nan 0.000 0.292 511 T C -1.882 172.856 174.700 0.063 0.000 1.055 511 T CA -2.301 59.946 62.100 0.245 0.000 1.009 511 T CB 3.077 72.134 68.868 0.316 0.000 1.118 511 T HN 0.371 8.576 8.240 -0.058 0.000 0.497 512 F N -0.714 119.393 119.950 0.262 0.000 2.591 512 F HA 0.541 nan 4.527 nan 0.000 0.309 512 F C -0.439 175.361 175.800 -0.000 0.000 1.098 512 F CA -1.037 57.015 58.000 0.086 0.000 0.937 512 F CB 4.437 43.532 39.000 0.158 0.000 1.250 512 F HN -0.116 8.489 8.300 0.508 0.000 0.447 513 G N -0.180 108.474 108.800 -0.243 0.000 2.476 513 G HA2 0.344 nan 3.960 nan 0.000 0.269 513 G HA3 0.344 nan 3.960 nan 0.000 0.269 513 G C 0.599 175.181 174.900 -0.529 0.000 1.195 513 G CA -1.076 43.509 45.100 -0.858 0.000 0.843 513 G HN 0.047 8.091 8.290 -0.411 0.000 0.545 514 L N 1.494 122.695 121.223 -0.036 0.000 2.131 514 L HA -0.331 nan 4.340 nan 0.000 0.210 514 L C 1.423 178.393 176.870 0.166 0.000 1.092 514 L CA 2.947 57.892 54.840 0.174 0.000 0.759 514 L CB -0.001 42.249 42.059 0.318 0.000 0.903 514 L HN 0.250 8.604 8.230 0.207 0.000 0.435 515 W N -4.794 116.658 121.300 0.253 0.000 2.825 515 W HA -0.152 nan 4.660 nan 0.000 0.243 515 W C -0.047 176.550 176.519 0.130 0.000 1.293 515 W CA 0.619 58.094 57.345 0.217 0.000 1.403 515 W CB -1.305 28.327 29.460 0.286 0.000 1.134 515 W HN -0.394 8.154 8.180 0.641 0.017 0.666 516 T N -3.350 110.891 114.554 -0.522 0.000 2.671 516 T HA -0.099 nan 4.350 nan 0.000 0.250 516 T C 2.202 176.699 174.700 -0.338 0.000 1.068 516 T CA 2.100 63.922 62.100 -0.463 0.000 1.177 516 T CB 0.252 68.840 68.868 -0.468 0.000 0.876 516 T HN -0.530 7.123 8.240 -0.708 0.163 0.405 517 V N -2.128 117.628 119.914 -0.264 0.000 2.720 517 V HA -0.026 nan 4.120 nan 0.000 0.256 517 V C 1.276 177.259 176.094 -0.185 0.000 1.082 517 V CA 2.036 64.170 62.300 -0.276 0.000 1.101 517 V CB -1.381 30.265 31.823 -0.296 0.000 0.693 517 V HN 0.051 8.132 8.190 -0.182 0.000 0.479 518 G N -2.054 106.721 108.800 -0.042 0.000 2.744 518 G HA2 -0.129 nan 3.960 nan 0.000 0.211 518 G HA3 -0.129 nan 3.960 nan 0.000 0.211 518 G C -0.680 174.298 174.900 0.129 0.000 1.143 518 G CA -0.694 44.436 45.100 0.050 0.000 0.788 518 G HN -0.703 7.525 8.290 -0.042 0.037 0.534 519 W N 1.745 123.009 121.300 -0.060 0.000 2.322 519 W HA -0.130 nan 4.660 nan 0.000 0.328 519 W C -0.243 176.248 176.519 -0.046 0.000 1.395 519 W CA 0.260 57.591 57.345 -0.023 0.000 1.267 519 W CB 0.653 30.082 29.460 -0.051 0.000 1.259 519 W HN -0.484 7.646 8.180 0.199 0.170 0.560 520 Q N 7.918 127.485 119.800 -0.388 0.000 2.403 520 Q HA -0.078 nan 4.340 nan 0.000 0.203 520 Q C 0.072 175.610 176.000 -0.770 0.000 0.932 520 Q CA 0.866 56.406 55.803 -0.440 0.000 0.945 520 Q CB 0.196 28.792 28.738 -0.237 0.000 1.045 520 Q HN 0.380 8.502 8.270 -0.248 0.000 0.511 521 G N -2.570 105.203 108.800 -1.712 0.000 2.157 521 G HA2 -0.456 nan 3.960 nan 0.000 0.239 521 G HA3 -0.456 nan 3.960 nan 0.000 0.239 521 G C -1.558 172.861 174.900 -0.801 0.000 0.982 521 G CA -0.246 43.821 45.100 -1.721 0.000 0.650 521 G HN 0.147 6.799 8.290 -2.649 0.048 0.527 522 R N 1.007 121.209 120.500 -0.497 0.000 2.421 522 R HA -0.045 nan 4.340 nan 0.000 0.305 522 R C -1.563 174.801 176.300 0.106 0.000 1.039 522 R CA 0.412 56.441 56.100 -0.118 0.000 1.003 522 R CB 0.237 30.507 30.300 -0.050 0.000 0.959 522 R HN -0.269 7.574 8.270 -0.626 0.051 0.427 523 D N 6.077 126.548 120.400 0.118 0.000 2.585 523 D HA 0.404 nan 4.640 nan 0.000 0.254 523 D C -0.009 176.333 176.300 0.070 0.000 1.067 523 D CA -2.373 51.746 54.000 0.198 0.000 1.090 523 D CB 0.257 41.219 40.800 0.270 0.000 1.408 523 D HN 0.004 8.405 8.370 0.052 0.000 0.554 524 P HA -0.133 nan 4.420 nan 0.000 0.220 524 P C -0.362 176.647 177.300 -0.485 0.000 1.144 524 P CA 2.190 65.116 63.100 -0.290 0.000 0.800 524 P CB 0.183 31.623 31.700 -0.434 0.000 0.772 525 F N -2.643 117.299 119.950 -0.013 0.000 2.764 525 F HA 0.274 nan 4.527 nan 0.000 0.310 525 F C -0.681 175.108 175.800 -0.019 0.000 1.124 525 F CA -0.471 57.517 58.000 -0.021 0.000 1.252 525 F CB 0.955 39.934 39.000 -0.035 0.000 1.010 525 F HN -0.506 8.149 8.300 0.219 -0.224 0.518 526 G N -0.131 108.728 108.800 0.099 0.000 2.702 526 G HA2 0.082 nan 3.960 nan 0.000 0.296 526 G HA3 0.082 nan 3.960 nan 0.000 0.296 526 G C -2.305 172.596 174.900 0.001 0.000 1.463 526 G CA -0.049 45.082 45.100 0.051 0.000 0.890 526 G HN -0.715 7.607 8.290 0.058 0.002 0.534 527 D N 1.006 121.394 120.400 -0.020 0.000 2.398 527 D HA 0.039 nan 4.640 nan 0.000 0.247 527 D C 0.221 176.465 176.300 -0.094 0.000 1.227 527 D CA -0.694 53.277 54.000 -0.048 0.000 0.980 527 D CB 1.530 42.307 40.800 -0.038 0.000 1.106 527 D HN 0.141 8.505 8.370 -0.011 0.000 0.493 528 A N -1.641 121.110 122.820 -0.114 0.000 2.511 528 A HA 0.136 nan 4.320 nan 0.000 0.242 528 A C 0.155 177.645 177.584 -0.157 0.000 1.069 528 A CA 1.294 53.225 52.037 -0.177 0.000 0.763 528 A CB 0.431 19.341 19.000 -0.150 0.000 1.001 528 A HN 0.188 8.287 8.150 -0.086 0.000 0.498 529 T N -2.338 112.092 114.554 -0.206 0.000 3.069 529 T HA 0.120 nan 4.350 nan 0.000 0.252 529 T C 0.572 175.187 174.700 -0.142 0.000 1.053 529 T CA -0.063 61.945 62.100 -0.154 0.000 0.964 529 T CB 0.645 69.419 68.868 -0.157 0.000 1.005 529 T HN 0.341 8.402 8.240 -0.298 0.000 0.532 530 R N 0.625 121.025 120.500 -0.167 0.000 2.771 530 R HA 0.551 nan 4.340 nan 0.000 0.274 530 R C -2.763 173.474 176.300 -0.105 0.000 0.987 530 R CA -2.998 53.022 56.100 -0.133 0.000 0.908 530 R CB 1.791 31.993 30.300 -0.164 0.000 1.213 530 R HN -0.453 7.642 8.270 -0.207 0.051 0.468 531 P HA 0.058 nan 4.420 nan 0.000 0.272 531 P C -1.557 175.726 177.300 -0.029 0.000 1.230 531 P CA -0.146 62.931 63.100 -0.038 0.000 0.788 531 P CB 0.853 32.543 31.700 -0.017 0.000 0.949 532 A N 1.052 123.869 122.820 -0.005 0.000 2.462 532 A HA 0.018 nan 4.320 nan 0.000 0.243 532 A C -0.254 177.351 177.584 0.036 0.000 1.076 532 A CA -0.017 52.031 52.037 0.018 0.000 0.773 532 A CB 0.617 19.639 19.000 0.036 0.000 1.010 532 A HN 0.084 8.234 8.150 0.000 0.000 0.493 533 L N 0.542 121.795 121.223 0.051 0.000 2.350 533 L HA 0.106 nan 4.340 nan 0.000 0.275 533 L C 0.058 176.992 176.870 0.106 0.000 1.099 533 L CA -0.530 54.359 54.840 0.082 0.000 0.808 533 L CB 1.133 43.248 42.059 0.092 0.000 1.149 533 L HN -0.073 8.185 8.230 0.046 0.000 0.442 534 D N 4.337 124.809 120.400 0.120 0.000 2.351 534 D HA 0.238 nan 4.640 nan 0.000 0.251 534 D C -0.760 175.636 176.300 0.159 0.000 1.137 534 D CA -2.145 51.933 54.000 0.130 0.000 0.879 534 D CB 1.496 42.367 40.800 0.119 0.000 1.181 534 D HN -0.013 8.756 8.370 0.121 -0.326 0.448 535 P HA -0.243 nan 4.420 nan 0.000 0.216 535 P C 0.991 178.460 177.300 0.281 0.000 1.150 535 P CA 1.865 65.097 63.100 0.220 0.000 0.843 535 P CB 0.247 32.035 31.700 0.148 0.000 0.787 536 V N -2.776 117.278 119.914 0.233 0.000 2.343 536 V HA -0.412 nan 4.120 nan 0.000 0.247 536 V C 1.807 177.975 176.094 0.122 0.000 1.051 536 V CA 4.852 67.255 62.300 0.172 0.000 1.036 536 V CB -0.539 31.360 31.823 0.128 0.000 0.654 536 V HN -0.009 8.567 8.190 0.211 -0.259 0.451 537 E N -1.506 118.772 120.200 0.130 0.000 2.085 537 E HA -0.449 nan 4.350 nan 0.000 0.194 537 E C 2.008 178.693 176.600 0.142 0.000 0.994 537 E CA 3.640 60.112 56.400 0.120 0.000 0.801 537 E CB -0.251 29.535 29.700 0.145 0.000 0.743 537 E HN -0.184 8.405 8.360 0.141 -0.144 0.453 538 T N 2.544 117.229 114.554 0.217 0.000 2.737 538 T HA -0.244 nan 4.350 nan 0.000 0.265 538 T C 2.231 177.024 174.700 0.154 0.000 1.038 538 T CA 4.772 67.037 62.100 0.275 0.000 1.144 538 T CB -0.419 68.621 68.868 0.287 0.000 0.866 538 T HN -0.462 7.822 8.240 0.217 0.085 0.434 539 V N 2.331 122.333 119.914 0.145 0.000 2.287 539 V HA -0.493 nan 4.120 nan 0.000 0.248 539 V C 1.859 177.952 176.094 -0.001 0.000 1.053 539 V CA 4.488 66.834 62.300 0.076 0.000 1.027 539 V CB -0.937 30.905 31.823 0.031 0.000 0.646 539 V HN 0.164 8.466 8.190 0.186 0.000 0.447 540 Q N -1.262 118.526 119.800 -0.021 0.000 2.016 540 Q HA -0.375 nan 4.340 nan 0.000 0.200 540 Q C 2.604 178.512 176.000 -0.152 0.000 0.978 540 Q CA 3.596 59.358 55.803 -0.069 0.000 0.833 540 Q CB -0.214 28.492 28.738 -0.053 0.000 0.895 540 Q HN -0.169 8.109 8.270 0.014 0.000 0.427 541 R N -0.275 120.066 120.500 -0.266 0.000 2.115 541 R HA -0.241 nan 4.340 nan 0.000 0.230 541 R C 2.788 178.807 176.300 -0.468 0.000 1.111 541 R CA 2.939 58.709 56.100 -0.549 0.000 0.976 541 R CB -0.399 29.175 30.300 -1.210 0.000 0.870 541 R HN -0.118 8.031 8.270 -0.202 0.000 0.445 542 L N -1.271 119.796 121.223 -0.261 0.000 2.093 542 L HA -0.324 nan 4.340 nan 0.000 0.208 542 L C 1.535 178.380 176.870 -0.043 0.000 1.085 542 L CA 2.945 57.711 54.840 -0.123 0.000 0.755 542 L CB -0.404 41.666 42.059 0.020 0.000 0.904 542 L HN 0.158 8.283 8.230 -0.176 0.000 0.435 543 A N -1.256 121.540 122.820 -0.040 0.000 1.930 543 A HA -0.316 nan 4.320 nan 0.000 0.217 543 A C 2.684 180.249 177.584 -0.031 0.000 1.175 543 A CA 3.063 55.093 52.037 -0.012 0.000 0.627 543 A CB -0.966 18.017 19.000 -0.027 0.000 0.815 543 A HN -0.128 7.987 8.150 -0.058 0.000 0.443 544 E N -1.006 119.141 120.200 -0.088 0.000 2.204 544 E HA -0.291 nan 4.350 nan 0.000 0.194 544 E C 1.760 178.315 176.600 -0.075 0.000 0.989 544 E CA 2.273 58.617 56.400 -0.093 0.000 0.824 544 E CB -0.079 29.531 29.700 -0.150 0.000 0.756 544 E HN -0.477 7.807 8.360 -0.127 0.000 0.477 545 L N -3.153 118.019 121.223 -0.086 0.000 2.478 545 L HA -0.060 nan 4.340 nan 0.000 0.223 545 L C 0.623 177.529 176.870 0.061 0.000 1.140 545 L CA 0.325 55.145 54.840 -0.033 0.000 0.842 545 L CB 0.131 42.155 42.059 -0.059 0.000 0.953 545 L HN -0.414 7.611 8.230 -0.124 0.131 0.452 546 G N -3.701 105.152 108.800 0.089 0.000 2.168 546 G HA2 -0.307 nan 3.960 nan 0.000 0.197 546 G HA3 -0.307 nan 3.960 nan 0.000 0.197 546 G C -0.804 174.242 174.900 0.243 0.000 0.997 546 G CA -0.469 44.722 45.100 0.152 0.000 0.658 546 G HN -0.632 7.534 8.290 0.055 0.157 0.513 547 A N -1.093 121.884 122.820 0.262 0.000 2.386 547 A HA -0.015 nan 4.320 nan 0.000 0.248 547 A C -0.651 177.107 177.584 0.290 0.000 1.082 547 A CA -0.159 52.103 52.037 0.375 0.000 0.789 547 A CB 0.928 20.188 19.000 0.434 0.000 1.025 547 A HN -0.481 7.781 8.150 0.186 0.000 0.490 548 H N 1.529 120.716 119.070 0.194 0.000 2.520 548 H HA 0.099 nan 4.556 nan 0.000 0.279 548 H C -0.603 174.793 175.328 0.113 0.000 0.990 548 H CA 1.232 57.342 56.048 0.103 0.000 1.288 548 H CB 1.827 31.612 29.762 0.039 0.000 1.446 548 H HN 0.650 9.192 8.280 0.437 0.000 0.538 549 G N -4.592 104.305 108.800 0.161 0.000 2.488 549 G HA2 0.291 nan 3.960 nan 0.000 0.301 549 G HA3 0.291 nan 3.960 nan 0.000 0.301 549 G C -3.260 171.795 174.900 0.258 0.000 1.339 549 G CA 0.427 45.590 45.100 0.106 0.000 0.803 549 G HN -0.893 7.582 8.290 0.308 0.000 0.482 550 V N -6.356 113.713 119.914 0.259 0.000 3.040 550 V HA 0.923 nan 4.120 nan 0.000 0.312 550 V C -1.338 174.990 176.094 0.390 0.000 1.115 550 V CA -3.142 59.367 62.300 0.349 0.000 0.998 550 V CB 3.396 35.445 31.823 0.375 0.000 1.042 550 V HN 0.104 8.416 8.190 0.203 0.000 0.433 551 T N -2.178 112.617 114.554 0.403 0.000 2.916 551 T HA 0.928 nan 4.350 nan 0.000 0.292 551 T C -1.956 173.091 174.700 0.579 0.000 1.064 551 T CA -2.416 59.915 62.100 0.385 0.000 1.011 551 T CB 3.348 72.351 68.868 0.226 0.000 1.152 551 T HN 0.141 8.599 8.240 0.364 0.000 0.510 552 F N -4.174 115.984 119.950 0.345 0.000 2.654 552 F HA 0.677 nan 4.527 nan 0.000 0.308 552 F C -2.286 173.583 175.800 0.115 0.000 1.108 552 F CA -1.585 56.630 58.000 0.360 0.000 0.957 552 F CB 2.378 41.475 39.000 0.162 0.000 1.309 552 F HN -0.236 7.970 8.300 -0.157 0.000 0.446 553 H N 2.409 121.655 119.070 0.293 0.000 2.511 553 H HA 0.173 nan 4.556 nan 0.000 0.346 553 H C 1.663 177.162 175.328 0.285 0.000 1.128 553 H CA 1.197 57.288 56.048 0.072 0.000 1.342 553 H CB 1.537 31.291 29.762 -0.015 0.000 1.470 553 H HN 0.081 9.051 8.280 0.611 -0.324 0.546 554 D N 4.108 124.710 120.400 0.338 0.000 2.126 554 D HA -0.485 nan 4.640 nan 0.000 0.190 554 D C 1.536 177.971 176.300 0.224 0.000 1.001 554 D CA 3.487 57.684 54.000 0.329 0.000 0.841 554 D CB -0.692 40.242 40.800 0.224 0.000 0.949 554 D HN 0.016 8.521 8.370 0.226 0.000 0.446 555 D N -3.446 117.066 120.400 0.186 0.000 2.348 555 D HA -0.146 nan 4.640 nan 0.000 0.216 555 D C 0.959 177.336 176.300 0.129 0.000 0.970 555 D CA 1.891 55.975 54.000 0.141 0.000 0.889 555 D CB -0.959 39.919 40.800 0.130 0.000 0.912 555 D HN 0.348 8.824 8.370 0.178 0.000 0.524 556 D N -0.993 119.531 120.400 0.206 0.000 2.224 556 D HA -0.113 nan 4.640 nan 0.000 0.205 556 D C 0.965 177.302 176.300 0.062 0.000 0.965 556 D CA 1.747 55.873 54.000 0.210 0.000 0.852 556 D CB 0.321 41.355 40.800 0.391 0.000 0.947 556 D HN -0.392 7.999 8.370 0.291 0.154 0.494 557 L N -2.149 119.062 121.223 -0.019 0.000 2.286 557 L HA 0.153 nan 4.340 nan 0.000 0.203 557 L C -1.326 175.396 176.870 -0.246 0.000 1.068 557 L CA 0.733 55.428 54.840 -0.242 0.000 0.811 557 L CB 2.252 43.999 42.059 -0.519 0.000 0.989 557 L HN -0.479 7.670 8.230 0.081 0.130 0.467 558 I N -1.578 118.892 120.570 -0.166 0.000 2.420 558 I HA 0.311 nan 4.170 nan 0.000 0.282 558 I C -2.128 173.906 176.117 -0.138 0.000 1.019 558 I CA -2.984 58.186 61.300 -0.218 0.000 1.130 558 I CB 1.300 39.256 38.000 -0.073 0.000 1.262 558 I HN -0.388 7.784 8.210 -0.062 0.000 0.454 559 P HA -0.059 nan 4.420 nan 0.000 0.264 559 P C -0.837 176.502 177.300 0.065 0.000 1.183 559 P CA -0.249 62.838 63.100 -0.022 0.000 0.763 559 P CB 0.523 32.201 31.700 -0.038 0.000 0.807 560 F N 3.508 123.466 119.950 0.014 0.000 2.629 560 F HA -0.372 nan 4.527 nan 0.000 0.377 560 F C 1.286 177.109 175.800 0.039 0.000 1.101 560 F CA 1.677 59.701 58.000 0.040 0.000 1.301 560 F CB 0.472 39.519 39.000 0.077 0.000 1.062 560 F HN 0.175 8.648 8.300 0.287 0.000 0.583 561 G N 5.728 114.165 108.800 -0.605 0.000 2.160 561 G HA2 -0.504 nan 3.960 nan 0.000 0.251 561 G HA3 -0.504 nan 3.960 nan 0.000 0.251 561 G C -0.577 174.244 174.900 -0.132 0.000 1.008 561 G CA -0.055 44.834 45.100 -0.350 0.000 0.724 561 G HN 0.432 8.054 8.290 -1.112 0.000 0.514 562 S N 0.813 116.453 115.700 -0.101 0.000 2.579 562 S HA 0.004 nan 4.470 nan 0.000 0.275 562 S C -0.239 174.347 174.600 -0.024 0.000 1.345 562 S CA 0.448 58.635 58.200 -0.021 0.000 1.031 562 S CB 1.106 64.314 63.200 0.014 0.000 0.892 562 S HN -0.492 7.704 8.310 -0.138 0.031 0.529 563 S N 2.505 118.210 115.700 0.009 0.000 2.614 563 S HA 0.166 nan 4.470 nan 0.000 0.265 563 S C 0.479 175.089 174.600 0.017 0.000 1.303 563 S CA -1.178 57.025 58.200 0.006 0.000 1.000 563 S CB 1.529 64.737 63.200 0.013 0.000 0.935 563 S HN -0.396 8.145 8.310 0.028 -0.214 0.551 564 D N 1.087 121.494 120.400 0.012 0.000 2.182 564 D HA -0.202 nan 4.640 nan 0.000 0.201 564 D C 1.837 178.154 176.300 0.028 0.000 0.986 564 D CA 3.634 57.646 54.000 0.020 0.000 0.847 564 D CB -0.164 40.646 40.800 0.015 0.000 0.942 564 D HN 0.481 8.855 8.370 0.006 0.000 0.467 565 T N -4.760 109.808 114.554 0.024 0.000 2.896 565 T HA -0.142 nan 4.350 nan 0.000 0.263 565 T C 2.125 176.841 174.700 0.027 0.000 1.050 565 T CA 2.892 65.005 62.100 0.021 0.000 1.140 565 T CB -0.647 68.229 68.868 0.013 0.000 0.877 565 T HN -0.067 8.170 8.240 0.020 0.015 0.457 566 E N 2.583 122.809 120.200 0.043 0.000 2.077 566 E HA -0.424 nan 4.350 nan 0.000 0.193 566 E C 1.984 178.679 176.600 0.158 0.000 0.989 566 E CA 3.225 59.671 56.400 0.077 0.000 0.800 566 E CB -0.413 29.358 29.700 0.119 0.000 0.746 566 E HN -0.654 7.729 8.360 0.040 0.000 0.452 567 R N -0.501 120.078 120.500 0.131 0.000 2.070 567 R HA -0.363 nan 4.340 nan 0.000 0.233 567 R C 1.927 178.292 176.300 0.108 0.000 1.137 567 R CA 3.403 59.582 56.100 0.131 0.000 0.945 567 R CB -0.087 30.253 30.300 0.067 0.000 0.845 567 R HN -0.040 8.270 8.270 0.085 0.011 0.430 568 E N -1.248 118.991 120.200 0.065 0.000 2.085 568 E HA -0.321 nan 4.350 nan 0.000 0.194 568 E C 2.232 178.855 176.600 0.038 0.000 0.994 568 E CA 3.060 59.489 56.400 0.049 0.000 0.801 568 E CB -0.595 29.124 29.700 0.033 0.000 0.743 568 E HN -0.461 7.932 8.360 0.055 0.000 0.453 569 S N -0.308 115.397 115.700 0.010 0.000 2.356 569 S HA -0.338 nan 4.470 nan 0.000 0.223 569 S C 2.237 176.798 174.600 -0.065 0.000 1.032 569 S CA 3.380 61.549 58.200 -0.053 0.000 1.005 569 S CB -0.132 63.002 63.200 -0.109 0.000 0.867 569 S HN -0.356 7.952 8.310 0.017 0.013 0.449 570 H N 1.655 120.739 119.070 0.024 0.000 2.387 570 H HA -0.249 nan 4.556 nan 0.000 0.299 570 H C 2.769 178.117 175.328 0.032 0.000 1.090 570 H CA 4.090 60.150 56.048 0.020 0.000 1.332 570 H CB 0.128 29.885 29.762 -0.008 0.000 1.386 570 H HN -0.310 8.004 8.280 0.056 0.000 0.516 571 I N -1.077 119.581 120.570 0.146 0.000 2.315 571 I HA -0.532 nan 4.170 nan 0.000 0.248 571 I C 1.173 177.373 176.117 0.139 0.000 1.117 571 I CA 3.713 65.086 61.300 0.122 0.000 1.404 571 I CB -0.209 37.841 38.000 0.084 0.000 1.071 571 I HN 0.230 8.525 8.210 0.141 0.000 0.419 572 K N 0.591 121.046 120.400 0.091 0.000 1.991 572 K HA -0.389 nan 4.320 nan 0.000 0.212 572 K C 2.243 178.884 176.600 0.069 0.000 1.049 572 K CA 3.814 60.138 56.287 0.062 0.000 0.932 572 K CB -0.230 32.289 32.500 0.031 0.000 0.717 572 K HN -0.194 8.102 8.250 0.076 0.000 0.441 573 R N -3.290 117.255 120.500 0.075 0.000 2.105 573 R HA -0.361 nan 4.340 nan 0.000 0.239 573 R C 2.590 178.969 176.300 0.131 0.000 1.135 573 R CA 2.921 59.070 56.100 0.081 0.000 0.967 573 R CB -0.457 29.891 30.300 0.079 0.000 0.861 573 R HN -0.571 7.735 8.270 0.059 0.000 0.442 574 F N 1.144 121.098 119.950 0.006 0.000 2.128 574 F HA -0.212 nan 4.527 nan 0.000 0.295 574 F C 1.155 176.949 175.800 -0.011 0.000 1.100 574 F CA 2.214 60.211 58.000 -0.004 0.000 1.260 574 F CB 0.152 39.132 39.000 -0.033 0.000 1.009 574 F HN -0.653 7.807 8.300 0.296 0.018 0.476 575 R N -0.788 119.706 120.500 -0.009 0.000 2.127 575 R HA -0.459 nan 4.340 nan 0.000 0.238 575 R C 2.166 178.404 176.300 -0.104 0.000 1.134 575 R CA 3.712 59.758 56.100 -0.091 0.000 0.975 575 R CB -0.361 29.948 30.300 0.014 0.000 0.865 575 R HN -0.114 8.248 8.270 0.154 0.000 0.447 576 Q N -0.754 119.011 119.800 -0.057 0.000 2.083 576 Q HA -0.209 nan 4.340 nan 0.000 0.198 576 Q C 1.918 177.874 176.000 -0.074 0.000 0.969 576 Q CA 3.134 58.909 55.803 -0.047 0.000 0.838 576 Q CB -0.050 28.680 28.738 -0.013 0.000 0.900 576 Q HN -0.286 7.864 8.270 -0.016 0.110 0.436 577 A N 0.375 123.138 122.820 -0.093 0.000 1.930 577 A HA -0.248 nan 4.320 nan 0.000 0.217 577 A C 2.405 179.897 177.584 -0.153 0.000 1.175 577 A CA 2.860 54.837 52.037 -0.099 0.000 0.627 577 A CB -0.798 18.157 19.000 -0.075 0.000 0.815 577 A HN -0.446 7.578 8.150 -0.081 0.077 0.443 578 L N -2.058 119.011 121.223 -0.257 0.000 1.989 578 L HA -0.406 nan 4.340 nan 0.000 0.211 578 L C 2.184 178.966 176.870 -0.146 0.000 1.071 578 L CA 2.764 57.453 54.840 -0.252 0.000 0.749 578 L CB -1.034 40.812 42.059 -0.354 0.000 0.890 578 L HN -0.016 8.006 8.230 -0.330 0.010 0.431 579 D N -1.479 118.850 120.400 -0.118 0.000 2.117 579 D HA -0.258 nan 4.640 nan 0.000 0.197 579 D C 2.137 178.400 176.300 -0.062 0.000 0.987 579 D CA 2.999 56.953 54.000 -0.077 0.000 0.829 579 D CB -0.282 40.483 40.800 -0.060 0.000 0.961 579 D HN -0.418 7.873 8.370 -0.132 0.000 0.460 580 A N -2.095 120.688 122.820 -0.061 0.000 2.119 580 A HA -0.034 nan 4.320 nan 0.000 0.217 580 A C 1.252 178.807 177.584 -0.048 0.000 1.153 580 A CA 2.346 54.355 52.037 -0.047 0.000 0.692 580 A CB 0.180 19.155 19.000 -0.041 0.000 0.799 580 A HN -0.253 7.855 8.150 -0.070 0.000 0.458 581 T N -7.773 106.744 114.554 -0.061 0.000 2.990 581 T HA 0.144 nan 4.350 nan 0.000 0.250 581 T C 1.550 176.219 174.700 -0.052 0.000 1.041 581 T CA -0.551 61.517 62.100 -0.053 0.000 1.010 581 T CB 0.588 69.421 68.868 -0.058 0.000 1.003 581 T HN -0.378 7.674 8.240 -0.077 0.141 0.499 582 G N 2.328 111.090 108.800 -0.062 0.000 2.159 582 G HA2 -0.415 nan 3.960 nan 0.000 0.256 582 G HA3 -0.415 nan 3.960 nan 0.000 0.256 582 G C -0.449 174.396 174.900 -0.092 0.000 0.977 582 G CA 0.126 45.188 45.100 -0.063 0.000 0.652 582 G HN -0.242 8.007 8.290 -0.068 0.000 0.531 583 M N 1.365 120.905 119.600 -0.100 0.000 2.238 583 M HA 0.058 nan 4.480 nan 0.000 0.347 583 M C 0.359 176.572 176.300 -0.145 0.000 1.173 583 M CA -0.023 55.205 55.300 -0.119 0.000 1.147 583 M CB 0.378 32.932 32.600 -0.077 0.000 1.547 583 M HN -0.748 7.431 8.290 -0.093 0.055 0.455 584 T N -2.057 112.380 114.554 -0.196 0.000 2.948 584 T HA 0.440 nan 4.350 nan 0.000 0.285 584 T C -1.446 173.244 174.700 -0.018 0.000 1.019 584 T CA -2.277 59.739 62.100 -0.139 0.000 1.013 584 T CB 3.010 71.743 68.868 -0.226 0.000 1.117 584 T HN 0.059 8.132 8.240 -0.279 0.000 0.533 585 V N 0.419 120.369 119.914 0.059 0.000 2.289 585 V HA 0.323 nan 4.120 nan 0.000 0.272 585 V C -1.973 174.199 176.094 0.130 0.000 1.026 585 V CA -2.629 59.776 62.300 0.174 0.000 0.807 585 V CB -0.417 31.586 31.823 0.300 0.000 1.044 585 V HN 0.561 8.773 8.190 0.037 0.000 0.443 586 P HA 0.073 nan 4.420 nan 0.000 0.225 586 P C -1.723 175.597 177.300 0.034 0.000 1.156 586 P CA 1.091 64.246 63.100 0.092 0.000 0.787 586 P CB 0.824 32.609 31.700 0.142 0.000 0.802 587 M N -3.783 115.811 119.600 -0.011 0.000 2.534 587 M HA 0.396 nan 4.480 nan 0.000 0.280 587 M C -3.034 173.097 176.300 -0.282 0.000 1.217 587 M CA -0.906 54.288 55.300 -0.176 0.000 0.893 587 M CB 3.589 35.978 32.600 -0.352 0.000 1.730 587 M HN -0.660 7.619 8.290 0.050 0.040 0.483 588 A N 1.103 123.639 122.820 -0.474 0.000 2.593 588 A HA 0.831 nan 4.320 nan 0.000 0.290 588 A C -2.840 174.140 177.584 -1.007 0.000 1.126 588 A CA -0.927 50.624 52.037 -0.810 0.000 0.695 588 A CB 3.951 22.352 19.000 -0.997 0.000 1.290 588 A HN 0.110 8.002 8.150 -0.430 0.000 0.414 589 T N -1.572 112.425 114.554 -0.929 0.000 2.711 589 T HA 0.634 nan 4.350 nan 0.000 0.302 589 T C -1.913 172.615 174.700 -0.286 0.000 1.373 589 T CA -0.958 60.650 62.100 -0.820 0.000 1.000 589 T CB 2.673 71.176 68.868 -0.608 0.000 1.483 589 T HN 0.350 8.082 8.240 -0.847 0.000 0.499 590 T N 2.807 117.359 114.554 -0.004 0.000 2.856 590 T HA 0.493 nan 4.350 nan 0.000 0.283 590 T C -1.061 173.702 174.700 0.105 0.000 1.008 590 T CA -1.523 60.649 62.100 0.119 0.000 0.997 590 T CB 1.380 70.326 68.868 0.129 0.000 0.992 590 T HN 0.350 8.578 8.240 -0.019 0.000 0.454 591 N N 3.919 122.593 118.700 -0.043 0.000 2.439 591 N HA 0.140 nan 4.740 nan 0.000 0.243 591 N C -0.658 174.494 175.510 -0.597 0.000 1.088 591 N CA -0.754 51.998 53.050 -0.496 0.000 0.940 591 N CB 0.124 38.249 38.487 -0.603 0.000 1.180 591 N HN 0.329 9.047 8.380 0.001 -0.338 0.505 592 L N 5.077 125.911 121.223 -0.650 0.000 3.094 592 L HA 0.269 nan 4.340 nan 0.000 0.254 592 L C -1.017 175.445 176.870 -0.680 0.000 1.298 592 L CA -0.584 53.606 54.840 -1.084 0.000 1.050 592 L CB -0.816 40.674 42.059 -0.949 0.000 1.420 592 L HN 0.103 8.125 8.230 -0.347 0.000 0.548 593 F N -5.969 113.797 119.950 -0.307 0.000 2.897 593 F HA 0.402 nan 4.527 nan 0.000 0.364 593 F C 0.454 176.268 175.800 0.024 0.000 0.940 593 F CA 0.251 58.165 58.000 -0.144 0.000 1.106 593 F CB 0.639 39.488 39.000 -0.251 0.000 1.034 593 F HN -0.140 7.789 8.300 -1.015 -0.237 0.583 594 T N 1.781 116.215 114.554 -0.199 0.000 2.894 594 T HA -0.114 nan 4.350 nan 0.000 0.258 594 T C 0.186 174.871 174.700 -0.024 0.000 1.043 594 T CA 3.581 65.660 62.100 -0.035 0.000 1.141 594 T CB -0.110 68.669 68.868 -0.149 0.000 0.873 594 T HN -0.006 8.225 8.240 -0.562 -0.328 0.449 595 H N 3.031 122.044 119.070 -0.096 0.000 2.815 595 H HA 0.166 nan 4.556 nan 0.000 0.350 595 H C -0.912 174.313 175.328 -0.171 0.000 1.080 595 H CA -1.616 54.277 56.048 -0.259 0.000 1.433 595 H CB 0.759 30.211 29.762 -0.517 0.000 1.432 595 H HN -0.454 7.938 8.280 0.187 0.000 0.592 596 P HA -0.354 nan 4.420 nan 0.000 0.217 596 P C 0.523 177.760 177.300 -0.104 0.000 1.148 596 P CA 2.431 65.395 63.100 -0.225 0.000 0.834 596 P CB -0.163 31.363 31.700 -0.291 0.000 0.783 597 V N -3.256 116.628 119.914 -0.050 0.000 2.568 597 V HA -0.289 nan 4.120 nan 0.000 0.253 597 V C 1.330 177.286 176.094 -0.230 0.000 1.072 597 V CA 2.665 64.841 62.300 -0.208 0.000 1.084 597 V CB -0.349 31.233 31.823 -0.401 0.000 0.676 597 V HN -0.392 7.936 8.190 0.273 0.025 0.469 598 F N -3.001 116.982 119.950 0.054 0.000 2.664 598 F HA 0.127 nan 4.527 nan 0.000 0.301 598 F C 1.237 177.028 175.800 -0.015 0.000 1.126 598 F CA -1.535 56.474 58.000 0.015 0.000 1.373 598 F CB -1.646 37.350 39.000 -0.008 0.000 1.042 598 F HN -0.327 7.764 8.300 -0.112 0.142 0.535 599 K N 0.197 120.651 120.400 0.090 0.000 2.280 599 K HA -0.335 nan 4.320 nan 0.000 0.202 599 K C 0.759 177.378 176.600 0.032 0.000 1.047 599 K CA 2.920 59.232 56.287 0.041 0.000 0.942 599 K CB -0.753 31.747 32.500 -0.001 0.000 0.739 599 K HN -0.329 7.860 8.250 0.039 0.085 0.457 600 D N -1.221 119.205 120.400 0.043 0.000 2.424 600 D HA 0.131 nan 4.640 nan 0.000 0.220 600 D C -1.247 175.073 176.300 0.033 0.000 1.150 600 D CA -1.368 52.648 54.000 0.026 0.000 0.831 600 D CB 1.321 42.133 40.800 0.021 0.000 0.981 600 D HN -0.420 7.965 8.370 0.058 0.021 0.500 601 G N -2.929 105.904 108.800 0.056 0.000 2.462 601 G HA2 -0.272 nan 3.960 nan 0.000 0.685 601 G HA3 -0.272 nan 3.960 nan 0.000 0.685 601 G C -1.392 173.572 174.900 0.107 0.000 1.295 601 G CA -0.631 44.481 45.100 0.020 0.000 0.941 601 G HN -0.519 7.628 8.290 0.087 0.195 0.554 602 G N -0.826 107.955 108.800 -0.031 0.000 2.534 602 G HA2 0.329 nan 3.960 nan 0.000 0.220 602 G HA3 0.329 nan 3.960 nan 0.000 0.220 602 G C 0.888 175.871 174.900 0.138 0.000 1.699 602 G CA 0.183 45.272 45.100 -0.018 0.000 0.769 602 G HN -0.173 8.569 8.290 -0.128 -0.529 0.632 603 F N 0.523 120.424 119.950 -0.081 0.000 2.333 603 F HA -0.053 nan 4.527 nan 0.000 0.300 603 F C 0.675 176.446 175.800 -0.049 0.000 1.083 603 F CA -0.128 57.815 58.000 -0.094 0.000 1.395 603 F CB -0.179 38.712 39.000 -0.183 0.000 1.056 603 F HN -0.456 7.751 8.300 -0.334 -0.107 0.529 604 T N -8.521 106.117 114.554 0.140 0.000 3.252 604 T HA 0.221 nan 4.350 nan 0.000 0.286 604 T C -0.714 174.020 174.700 0.058 0.000 1.013 604 T CA -2.162 59.987 62.100 0.080 0.000 0.914 604 T CB 0.575 69.470 68.868 0.046 0.000 1.131 604 T HN -0.464 8.036 8.240 0.090 -0.207 0.529 605 A N 1.408 124.275 122.820 0.078 0.000 2.531 605 A HA -0.151 nan 4.320 nan 0.000 0.236 605 A C 0.606 178.222 177.584 0.054 0.000 1.062 605 A CA 0.656 52.735 52.037 0.071 0.000 0.760 605 A CB 0.247 19.312 19.000 0.108 0.000 0.995 605 A HN -0.648 7.464 8.150 0.107 0.102 0.501 606 N N 3.528 122.250 118.700 0.036 0.000 2.223 606 N HA -0.305 nan 4.740 nan 0.000 0.185 606 N C 0.150 175.677 175.510 0.028 0.000 1.016 606 N CA 2.029 55.096 53.050 0.028 0.000 0.863 606 N CB -0.047 38.450 38.487 0.017 0.000 0.983 606 N HN 0.079 8.773 8.380 0.031 -0.295 0.429 607 D N -0.299 120.120 120.400 0.031 0.000 2.358 607 D HA 0.026 nan 4.640 nan 0.000 0.258 607 D C 0.175 176.499 176.300 0.040 0.000 1.223 607 D CA 0.532 54.548 54.000 0.027 0.000 0.886 607 D CB 0.278 41.089 40.800 0.019 0.000 1.120 607 D HN -0.263 8.108 8.370 0.033 0.019 0.482 608 R N 4.435 124.953 120.500 0.031 0.000 2.091 608 R HA -0.449 nan 4.340 nan 0.000 0.238 608 R C 1.146 177.474 176.300 0.047 0.000 1.136 608 R CA 4.038 60.160 56.100 0.036 0.000 0.959 608 R CB 0.077 30.391 30.300 0.023 0.000 0.856 608 R HN 0.433 8.717 8.270 0.023 0.000 0.437 609 D N -3.801 116.622 120.400 0.038 0.000 2.144 609 D HA -0.145 nan 4.640 nan 0.000 0.200 609 D C 2.161 178.515 176.300 0.089 0.000 0.978 609 D CA 2.792 56.819 54.000 0.045 0.000 0.833 609 D CB -1.514 39.292 40.800 0.011 0.000 0.961 609 D HN 0.275 8.660 8.370 0.025 0.000 0.470 610 V N 1.640 121.607 119.914 0.088 0.000 2.407 610 V HA -0.355 nan 4.120 nan 0.000 0.248 610 V C 2.330 178.573 176.094 0.249 0.000 1.055 610 V CA 3.546 65.944 62.300 0.164 0.000 1.049 610 V CB -0.764 31.127 31.823 0.113 0.000 0.662 610 V HN -0.598 7.626 8.190 0.057 0.000 0.455 611 R N -1.616 118.989 120.500 0.176 0.000 2.096 611 R HA -0.379 nan 4.340 nan 0.000 0.235 611 R C 2.511 178.903 176.300 0.153 0.000 1.127 611 R CA 3.896 60.101 56.100 0.175 0.000 0.968 611 R CB -0.512 29.851 30.300 0.105 0.000 0.861 611 R HN -0.529 7.818 8.270 0.128 0.000 0.440 612 R N -0.938 119.637 120.500 0.126 0.000 2.075 612 R HA -0.291 nan 4.340 nan 0.000 0.232 612 R C 2.337 178.720 176.300 0.138 0.000 1.126 612 R CA 3.396 59.551 56.100 0.092 0.000 0.963 612 R CB -0.140 30.205 30.300 0.073 0.000 0.858 612 R HN -0.521 7.724 8.270 0.120 0.097 0.435 613 Y N 0.869 121.215 120.300 0.077 0.000 2.181 613 Y HA -0.466 nan 4.550 nan 0.000 0.288 613 Y C 1.094 177.105 175.900 0.184 0.000 1.146 613 Y CA 3.000 61.160 58.100 0.100 0.000 1.164 613 Y CB -0.189 38.317 38.460 0.077 0.000 0.982 613 Y HN -0.214 8.252 8.280 0.309 0.000 0.515 614 A N -0.613 122.329 122.820 0.203 0.000 1.892 614 A HA -0.424 nan 4.320 nan 0.000 0.218 614 A C 1.892 179.549 177.584 0.121 0.000 1.188 614 A CA 3.283 55.423 52.037 0.172 0.000 0.631 614 A CB -1.069 18.113 19.000 0.304 0.000 0.822 614 A HN 0.354 8.729 8.150 0.374 0.000 0.447 615 L N -3.071 118.211 121.223 0.099 0.000 2.056 615 L HA -0.411 nan 4.340 nan 0.000 0.207 615 L C 2.615 179.439 176.870 -0.077 0.000 1.078 615 L CA 2.911 57.740 54.840 -0.018 0.000 0.749 615 L CB -0.403 41.591 42.059 -0.108 0.000 0.901 615 L HN -0.459 7.839 8.230 0.113 0.000 0.433 616 R N -1.705 118.741 120.500 -0.089 0.000 2.075 616 R HA -0.310 nan 4.340 nan 0.000 0.232 616 R C 2.307 178.525 176.300 -0.136 0.000 1.126 616 R CA 2.410 58.441 56.100 -0.114 0.000 0.963 616 R CB -0.742 29.519 30.300 -0.065 0.000 0.858 616 R HN -0.105 8.131 8.270 -0.056 0.000 0.435 617 K N -0.260 120.012 120.400 -0.213 0.000 2.057 617 K HA -0.288 nan 4.320 nan 0.000 0.207 617 K C 2.278 178.844 176.600 -0.056 0.000 1.049 617 K CA 3.644 59.820 56.287 -0.185 0.000 0.931 617 K CB -0.164 32.149 32.500 -0.311 0.000 0.714 617 K HN 0.183 8.258 8.250 -0.293 0.000 0.440 618 T N 2.036 116.577 114.554 -0.021 0.000 2.737 618 T HA -0.211 nan 4.350 nan 0.000 0.265 618 T C 2.282 176.959 174.700 -0.040 0.000 1.038 618 T CA 4.740 66.871 62.100 0.052 0.000 1.144 618 T CB -0.430 68.533 68.868 0.158 0.000 0.866 618 T HN -0.489 7.731 8.240 -0.034 0.000 0.434 619 I N 1.584 122.088 120.570 -0.111 0.000 2.286 619 I HA -0.536 nan 4.170 nan 0.000 0.248 619 I C 1.154 177.219 176.117 -0.086 0.000 1.115 619 I CA 4.033 65.213 61.300 -0.201 0.000 1.392 619 I CB -0.334 37.403 38.000 -0.439 0.000 1.065 619 I HN -0.159 7.981 8.210 -0.116 0.000 0.418 620 R N -0.629 119.841 120.500 -0.050 0.000 2.081 620 R HA -0.448 nan 4.340 nan 0.000 0.235 620 R C 2.080 178.423 176.300 0.071 0.000 1.131 620 R CA 4.078 60.187 56.100 0.015 0.000 0.960 620 R CB -0.255 30.047 30.300 0.003 0.000 0.856 620 R HN -0.174 8.053 8.270 -0.072 0.000 0.436 621 N N -1.085 117.668 118.700 0.087 0.000 2.396 621 N HA -0.149 nan 4.740 nan 0.000 0.180 621 N C 2.237 177.837 175.510 0.150 0.000 1.028 621 N CA 2.607 55.767 53.050 0.184 0.000 0.893 621 N CB -0.181 38.471 38.487 0.276 0.000 0.967 621 N HN -0.655 7.760 8.380 0.059 0.000 0.440 622 I N 0.998 121.532 120.570 -0.060 0.000 2.226 622 I HA -0.580 nan 4.170 nan 0.000 0.245 622 I C 1.098 177.232 176.117 0.029 0.000 1.100 622 I CA 4.328 65.528 61.300 -0.168 0.000 1.374 622 I CB -0.278 37.605 38.000 -0.194 0.000 1.057 622 I HN -0.084 7.968 8.210 -0.081 0.109 0.413 623 D N 0.103 120.589 120.400 0.142 0.000 2.123 623 D HA -0.300 nan 4.640 nan 0.000 0.196 623 D C 2.545 178.886 176.300 0.068 0.000 0.992 623 D CA 3.438 57.525 54.000 0.145 0.000 0.833 623 D CB -0.479 40.448 40.800 0.211 0.000 0.954 623 D HN -0.518 7.946 8.370 0.156 0.000 0.455 624 L N -0.268 121.032 121.223 0.128 0.000 2.027 624 L HA -0.252 nan 4.340 nan 0.000 0.206 624 L C 1.300 178.297 176.870 0.211 0.000 1.074 624 L CA 2.880 57.821 54.840 0.168 0.000 0.745 624 L CB -0.590 41.602 42.059 0.221 0.000 0.898 624 L HN -0.702 7.614 8.230 0.143 0.000 0.433 625 A N -0.679 122.291 122.820 0.250 0.000 1.892 625 A HA -0.400 nan 4.320 nan 0.000 0.218 625 A C 2.190 179.822 177.584 0.081 0.000 1.188 625 A CA 3.385 55.565 52.037 0.239 0.000 0.631 625 A CB -0.962 18.181 19.000 0.238 0.000 0.822 625 A HN 0.042 8.340 8.150 0.247 0.000 0.447 626 V N -1.667 118.200 119.914 -0.080 0.000 2.287 626 V HA -0.511 nan 4.120 nan 0.000 0.248 626 V C 3.047 179.068 176.094 -0.121 0.000 1.053 626 V CA 4.409 66.573 62.300 -0.227 0.000 1.027 626 V CB -0.949 30.480 31.823 -0.657 0.000 0.646 626 V HN -0.150 7.978 8.190 -0.102 0.000 0.447 627 E N -0.102 120.061 120.200 -0.062 0.000 2.085 627 E HA -0.357 nan 4.350 nan 0.000 0.194 627 E C 1.841 178.461 176.600 0.033 0.000 0.994 627 E CA 2.774 59.172 56.400 -0.004 0.000 0.801 627 E CB -0.108 29.611 29.700 0.033 0.000 0.743 627 E HN -0.626 7.697 8.360 -0.062 0.000 0.453 628 L N -4.573 116.702 121.223 0.087 0.000 2.610 628 L HA -0.049 nan 4.340 nan 0.000 0.232 628 L C -0.200 176.719 176.870 0.082 0.000 1.149 628 L CA -0.111 54.798 54.840 0.114 0.000 0.872 628 L CB -0.187 42.014 42.059 0.236 0.000 0.992 628 L HN -0.460 7.839 8.230 0.114 0.000 0.447 629 G N -4.073 104.751 108.800 0.042 0.000 2.131 629 G HA2 -0.362 nan 3.960 nan 0.000 0.223 629 G HA3 -0.362 nan 3.960 nan 0.000 0.223 629 G C -0.756 174.156 174.900 0.020 0.000 0.990 629 G CA -0.194 44.915 45.100 0.014 0.000 0.671 629 G HN -0.492 7.621 8.290 0.025 0.192 0.521 630 A N 0.074 122.918 122.820 0.040 0.000 2.440 630 A HA 0.031 nan 4.320 nan 0.000 0.251 630 A C -0.514 177.058 177.584 -0.020 0.000 1.089 630 A CA 0.102 52.156 52.037 0.027 0.000 0.779 630 A CB 0.314 19.335 19.000 0.035 0.000 1.022 630 A HN -0.074 8.112 8.150 0.060 0.000 0.492 631 K N 2.431 122.814 120.400 -0.029 0.000 2.358 631 K HA 0.179 nan 4.320 nan 0.000 0.200 631 K C -1.076 175.475 176.600 -0.082 0.000 1.030 631 K CA -0.486 55.763 56.287 -0.064 0.000 1.097 631 K CB 1.077 33.538 32.500 -0.065 0.000 0.862 631 K HN 0.075 8.318 8.250 -0.012 0.000 0.534 632 T N 1.768 116.284 114.554 -0.064 0.000 2.916 632 T HA 0.479 nan 4.350 nan 0.000 0.298 632 T C -2.482 172.175 174.700 -0.071 0.000 1.031 632 T CA 0.191 62.254 62.100 -0.061 0.000 0.993 632 T CB 2.857 71.700 68.868 -0.042 0.000 1.045 632 T HN -0.761 7.445 8.240 -0.056 0.000 0.454 633 Y N 6.496 126.719 120.300 -0.128 0.000 2.328 633 Y HA 0.483 nan 4.550 nan 0.000 0.333 633 Y C -2.149 173.805 175.900 0.090 0.000 0.958 633 Y CA -1.305 56.751 58.100 -0.073 0.000 1.167 633 Y CB 2.545 40.932 38.460 -0.121 0.000 1.151 633 Y HN 0.734 9.038 8.280 0.039 0.000 0.470 634 V N 8.218 127.948 119.914 -0.306 0.000 2.686 634 V HA 0.461 nan 4.120 nan 0.000 0.295 634 V C -1.948 174.197 176.094 0.086 0.000 1.057 634 V CA -1.102 61.163 62.300 -0.057 0.000 1.012 634 V CB 1.540 33.260 31.823 -0.173 0.000 1.006 634 V HN 0.287 8.089 8.190 -0.647 0.000 0.477 635 A N 4.064 127.058 122.820 0.290 0.000 2.340 635 A HA 0.608 nan 4.320 nan 0.000 0.297 635 A C -2.640 175.124 177.584 0.299 0.000 1.195 635 A CA -1.276 50.963 52.037 0.337 0.000 0.769 635 A CB 2.680 22.039 19.000 0.599 0.000 1.163 635 A HN 0.653 8.985 8.150 0.303 0.000 0.472 636 W N 5.775 127.110 121.300 0.058 0.000 2.299 636 W HA 0.297 nan 4.660 nan 0.000 0.319 636 W C -0.863 175.640 176.519 -0.026 0.000 1.008 636 W CA -2.097 55.262 57.345 0.023 0.000 1.384 636 W CB 1.275 30.731 29.460 -0.007 0.000 1.220 636 W HN 0.663 9.009 8.180 0.276 0.000 0.402 637 G N 7.882 116.449 108.800 -0.388 0.000 3.213 637 G HA2 -0.016 nan 3.960 nan 0.000 0.263 637 G HA3 -0.016 nan 3.960 nan 0.000 0.263 637 G C 0.059 174.457 174.900 -0.836 0.000 0.829 637 G CA -0.973 43.808 45.100 -0.531 0.000 1.983 637 G HN 0.447 8.656 8.290 -0.135 0.000 0.616 638 G N 1.383 109.254 108.800 -1.549 0.000 2.448 638 G HA2 -0.262 nan 3.960 nan 0.000 0.219 638 G HA3 -0.262 nan 3.960 nan 0.000 0.219 638 G C -0.144 174.374 174.900 -0.638 0.000 1.127 638 G CA 1.079 45.253 45.100 -1.542 0.000 0.766 638 G HN -0.195 7.012 8.290 -1.728 0.046 0.552 639 R N -3.399 116.828 120.500 -0.455 0.000 2.362 639 R HA 0.224 nan 4.340 nan 0.000 0.227 639 R C -0.862 175.333 176.300 -0.174 0.000 0.905 639 R CA -1.692 54.275 56.100 -0.222 0.000 1.067 639 R CB -0.237 29.995 30.300 -0.113 0.000 1.078 639 R HN -0.017 7.911 8.270 -0.520 0.029 0.516 640 E N 1.164 121.231 120.200 -0.222 0.000 1.996 640 E HA 0.085 nan 4.350 nan 0.000 0.280 640 E C -0.644 175.884 176.600 -0.120 0.000 1.092 640 E CA -0.835 55.476 56.400 -0.148 0.000 0.862 640 E CB -1.185 28.422 29.700 -0.156 0.000 1.066 640 E HN -0.756 7.244 8.360 -0.315 0.171 0.396 641 G N 1.899 110.651 108.800 -0.080 0.000 2.455 641 G HA2 0.298 nan 3.960 nan 0.000 0.223 641 G HA3 0.298 nan 3.960 nan 0.000 0.223 641 G C -2.842 172.031 174.900 -0.044 0.000 1.226 641 G CA 0.529 45.590 45.100 -0.066 0.000 0.948 641 G HN -0.403 7.849 8.290 -0.064 0.000 0.478 642 A N -1.352 121.445 122.820 -0.039 0.000 2.590 642 A HA 0.327 nan 4.320 nan 0.000 0.294 642 A C -2.052 175.519 177.584 -0.022 0.000 1.046 642 A CA 0.228 52.250 52.037 -0.026 0.000 0.684 642 A CB 1.943 20.931 19.000 -0.019 0.000 1.279 642 A HN -0.318 7.805 8.150 -0.045 0.000 0.415 643 E N -0.833 119.357 120.200 -0.016 0.000 2.460 643 E HA 0.123 nan 4.350 nan 0.000 0.200 643 E C -0.759 175.836 176.600 -0.008 0.000 1.011 643 E CA 0.314 56.707 56.400 -0.012 0.000 0.912 643 E CB 0.781 30.475 29.700 -0.010 0.000 0.953 643 E HN 0.606 8.957 8.360 -0.015 0.000 0.494 644 S N -3.355 112.340 115.700 -0.008 0.000 2.588 644 S HA 0.227 nan 4.470 nan 0.000 0.275 644 S C 0.798 175.395 174.600 -0.004 0.000 1.130 644 S CA -1.493 56.704 58.200 -0.005 0.000 0.855 644 S CB 2.692 65.889 63.200 -0.004 0.000 1.116 644 S HN -0.517 7.788 8.310 -0.010 0.000 0.472 645 G N 0.715 109.514 108.800 -0.002 0.000 2.402 645 G HA2 -0.165 nan 3.960 nan 0.000 0.216 645 G HA3 -0.165 nan 3.960 nan 0.000 0.216 645 G C 0.921 175.822 174.900 0.000 0.000 1.162 645 G CA 1.243 46.343 45.100 -0.001 0.000 0.777 645 G HN 0.307 8.596 8.290 -0.001 0.000 0.539 646 A N -0.069 122.751 122.820 0.001 0.000 2.238 646 A HA 0.254 nan 4.320 nan 0.000 0.210 646 A C 0.472 178.057 177.584 0.002 0.000 1.179 646 A CA 0.132 52.170 52.037 0.002 0.000 0.827 646 A CB -0.767 18.234 19.000 0.002 0.000 0.856 646 A HN -0.039 8.111 8.150 0.000 0.000 0.488 647 A N -1.905 120.915 122.820 -0.000 0.000 2.067 647 A HA -0.099 nan 4.320 nan 0.000 0.219 647 A C -0.246 177.338 177.584 0.000 0.000 1.158 647 A CA 1.069 53.105 52.037 -0.001 0.000 0.661 647 A CB 0.313 19.311 19.000 -0.004 0.000 0.801 647 A HN -0.377 7.706 8.150 -0.001 0.066 0.452 648 K N -1.179 119.221 120.400 0.000 0.000 2.601 648 K HA 0.119 nan 4.320 nan 0.000 0.249 648 K C -2.187 174.416 176.600 0.005 0.000 0.966 648 K CA -0.656 55.632 56.287 0.002 0.000 0.827 648 K CB 1.593 34.090 32.500 -0.004 0.000 1.178 648 K HN -0.624 7.586 8.250 -0.000 0.040 0.437 649 D N 6.327 126.733 120.400 0.009 0.000 2.352 649 D HA 0.055 nan 4.640 nan 0.000 0.245 649 D C 0.578 176.888 176.300 0.016 0.000 1.224 649 D CA -0.736 53.272 54.000 0.013 0.000 0.879 649 D CB 0.754 41.563 40.800 0.014 0.000 1.057 649 D HN 0.214 8.591 8.370 0.011 0.000 0.491 650 V N 5.581 125.505 119.914 0.015 0.000 2.626 650 V HA -0.346 nan 4.120 nan 0.000 0.252 650 V C 1.943 178.057 176.094 0.033 0.000 1.067 650 V CA 2.806 65.118 62.300 0.019 0.000 1.081 650 V CB -0.284 31.547 31.823 0.013 0.000 0.686 650 V HN 0.579 8.777 8.190 0.013 0.000 0.468 651 R N -0.977 119.543 120.500 0.034 0.000 2.092 651 R HA -0.267 nan 4.340 nan 0.000 0.231 651 R C 2.196 178.524 176.300 0.045 0.000 1.119 651 R CA 3.489 59.615 56.100 0.043 0.000 0.970 651 R CB -0.329 29.992 30.300 0.035 0.000 0.864 651 R HN -0.395 8.003 8.270 0.028 -0.111 0.440 652 V N -0.574 119.361 119.914 0.036 0.000 2.488 652 V HA -0.223 nan 4.120 nan 0.000 0.246 652 V C 1.495 177.615 176.094 0.044 0.000 1.046 652 V CA 3.532 65.854 62.300 0.036 0.000 1.053 652 V CB -0.759 31.080 31.823 0.026 0.000 0.679 652 V HN -0.668 7.748 8.190 0.030 -0.208 0.458 653 A N -0.188 122.656 122.820 0.040 0.000 1.933 653 A HA -0.288 nan 4.320 nan 0.000 0.218 653 A C 1.909 179.532 177.584 0.066 0.000 1.175 653 A CA 3.429 55.492 52.037 0.042 0.000 0.628 653 A CB -0.754 18.259 19.000 0.023 0.000 0.814 653 A HN 0.102 8.272 8.150 0.033 0.000 0.444 654 L N -2.749 118.524 121.223 0.082 0.000 2.141 654 L HA -0.445 nan 4.340 nan 0.000 0.209 654 L C 2.091 179.080 176.870 0.199 0.000 1.094 654 L CA 2.807 57.740 54.840 0.155 0.000 0.763 654 L CB -0.676 41.484 42.059 0.169 0.000 0.908 654 L HN 0.014 8.285 8.230 0.067 0.000 0.437 655 D N 0.291 120.762 120.400 0.118 0.000 2.104 655 D HA -0.276 nan 4.640 nan 0.000 0.194 655 D C 2.724 179.074 176.300 0.083 0.000 0.994 655 D CA 3.509 57.561 54.000 0.087 0.000 0.830 655 D CB -0.679 40.151 40.800 0.051 0.000 0.959 655 D HN -0.452 7.892 8.370 0.091 0.080 0.452 656 R N -1.493 119.050 120.500 0.072 0.000 2.115 656 R HA -0.193 nan 4.340 nan 0.000 0.230 656 R C 2.468 178.807 176.300 0.064 0.000 1.111 656 R CA 1.827 57.958 56.100 0.050 0.000 0.976 656 R CB -0.483 29.845 30.300 0.047 0.000 0.870 656 R HN -0.243 8.069 8.270 0.070 0.000 0.445 657 M N 0.536 120.226 119.600 0.151 0.000 2.156 657 M HA -0.229 nan 4.480 nan 0.000 0.264 657 M C 1.081 177.628 176.300 0.412 0.000 1.067 657 M CA 2.800 58.248 55.300 0.246 0.000 1.131 657 M CB -0.188 32.544 32.600 0.221 0.000 1.368 657 M HN 0.052 8.325 8.290 0.154 0.110 0.416 658 K N -0.723 119.940 120.400 0.437 0.000 2.097 658 K HA -0.414 nan 4.320 nan 0.000 0.206 658 K C 1.738 178.377 176.600 0.065 0.000 1.049 658 K CA 3.736 60.166 56.287 0.240 0.000 0.933 658 K CB -0.354 32.166 32.500 0.033 0.000 0.717 658 K HN -0.076 8.408 8.250 0.389 0.000 0.442 659 E N -0.725 119.485 120.200 0.017 0.000 2.058 659 E HA -0.354 nan 4.350 nan 0.000 0.194 659 E C 2.038 178.550 176.600 -0.146 0.000 0.997 659 E CA 3.095 59.463 56.400 -0.053 0.000 0.801 659 E CB -0.102 29.569 29.700 -0.049 0.000 0.746 659 E HN -0.092 8.207 8.360 0.052 0.091 0.450 660 A N -1.111 121.540 122.820 -0.281 0.000 1.902 660 A HA -0.231 nan 4.320 nan 0.000 0.217 660 A C 2.342 179.547 177.584 -0.632 0.000 1.181 660 A CA 3.049 54.705 52.037 -0.636 0.000 0.623 660 A CB -0.735 17.502 19.000 -1.271 0.000 0.818 660 A HN -0.374 7.650 8.150 -0.210 0.000 0.443 661 F N -2.291 117.486 119.950 -0.288 0.000 2.186 661 F HA -0.373 nan 4.527 nan 0.000 0.299 661 F C 2.175 177.873 175.800 -0.169 0.000 1.090 661 F CA 3.555 61.409 58.000 -0.243 0.000 1.307 661 F CB -0.402 38.456 39.000 -0.237 0.000 1.019 661 F HN -0.236 7.923 8.300 -0.235 0.000 0.489 662 D N -0.214 120.191 120.400 0.009 0.000 2.144 662 D HA -0.267 nan 4.640 nan 0.000 0.199 662 D C 2.595 178.909 176.300 0.023 0.000 0.984 662 D CA 3.551 57.566 54.000 0.025 0.000 0.834 662 D CB -0.461 40.328 40.800 -0.017 0.000 0.955 662 D HN -0.000 8.363 8.370 -0.011 0.000 0.465 663 L N -0.400 120.792 121.223 -0.051 0.000 2.056 663 L HA -0.232 nan 4.340 nan 0.000 0.207 663 L C 2.115 178.989 176.870 0.008 0.000 1.078 663 L CA 3.225 58.037 54.840 -0.046 0.000 0.749 663 L CB -0.360 41.621 42.059 -0.129 0.000 0.901 663 L HN -0.281 7.799 8.230 -0.109 0.085 0.433 664 L N -2.709 118.483 121.223 -0.051 0.000 2.093 664 L HA -0.314 nan 4.340 nan 0.000 0.208 664 L C 2.032 179.046 176.870 0.240 0.000 1.085 664 L CA 3.080 57.954 54.840 0.057 0.000 0.755 664 L CB -0.681 41.263 42.059 -0.191 0.000 0.904 664 L HN 0.110 8.247 8.230 -0.155 0.000 0.435 665 G N -1.672 107.238 108.800 0.185 0.000 2.402 665 G HA2 -0.347 nan 3.960 nan 0.000 0.216 665 G HA3 -0.347 nan 3.960 nan 0.000 0.216 665 G C 1.044 176.063 174.900 0.198 0.000 1.162 665 G CA 2.090 47.364 45.100 0.290 0.000 0.777 665 G HN 0.040 8.323 8.290 0.121 0.079 0.539 666 E N 1.869 122.154 120.200 0.141 0.000 2.150 666 E HA -0.413 nan 4.350 nan 0.000 0.193 666 E C 1.671 178.317 176.600 0.076 0.000 0.985 666 E CA 2.383 58.836 56.400 0.088 0.000 0.814 666 E CB -0.667 29.072 29.700 0.065 0.000 0.752 666 E HN -0.004 8.433 8.360 0.129 0.000 0.466 667 Y N 1.916 122.231 120.300 0.025 0.000 2.114 667 Y HA -0.423 nan 4.550 nan 0.000 0.284 667 Y C 1.860 177.734 175.900 -0.043 0.000 1.143 667 Y CA 3.541 61.635 58.100 -0.010 0.000 1.135 667 Y CB 0.237 38.705 38.460 0.012 0.000 0.980 667 Y HN -0.394 7.949 8.280 0.252 0.088 0.499 668 V N -5.826 114.048 119.914 -0.067 0.000 2.759 668 V HA -0.377 nan 4.120 nan 0.000 0.256 668 V C 1.617 177.596 176.094 -0.191 0.000 1.080 668 V CA 3.411 65.609 62.300 -0.169 0.000 1.101 668 V CB -1.542 30.356 31.823 0.124 0.000 0.698 668 V HN -0.079 8.253 8.190 0.236 0.000 0.477 669 T N 3.003 117.498 114.554 -0.098 0.000 2.812 669 T HA -0.173 nan 4.350 nan 0.000 0.264 669 T C 2.638 177.245 174.700 -0.155 0.000 1.042 669 T CA 4.774 66.825 62.100 -0.081 0.000 1.140 669 T CB -0.588 68.271 68.868 -0.016 0.000 0.870 669 T HN -0.073 8.043 8.240 -0.024 0.109 0.445 670 S N 2.369 117.945 115.700 -0.207 0.000 2.383 670 S HA -0.201 nan 4.470 nan 0.000 0.227 670 S C 1.732 176.149 174.600 -0.305 0.000 1.026 670 S CA 3.035 61.110 58.200 -0.208 0.000 0.981 670 S CB -0.352 62.744 63.200 -0.174 0.000 0.818 670 S HN -0.055 8.130 8.310 -0.208 0.000 0.472 671 Q N -1.030 118.446 119.800 -0.541 0.000 2.435 671 Q HA 0.016 nan 4.340 nan 0.000 0.207 671 Q C 0.827 176.571 176.000 -0.427 0.000 0.956 671 Q CA -0.250 55.147 55.803 -0.677 0.000 0.917 671 Q CB -0.106 27.735 28.738 -1.496 0.000 0.997 671 Q HN -0.629 7.234 8.270 -0.655 0.013 0.497 672 G N -0.936 107.705 108.800 -0.264 0.000 2.249 672 G HA2 -0.368 nan 3.960 nan 0.000 0.273 672 G HA3 -0.368 nan 3.960 nan 0.000 0.273 672 G C -0.045 174.874 174.900 0.031 0.000 1.036 672 G CA 0.602 45.645 45.100 -0.095 0.000 0.824 672 G HN -0.629 7.311 8.290 -0.276 0.185 0.504 673 Y N -1.018 119.216 120.300 -0.110 0.000 2.346 673 Y HA -0.186 nan 4.550 nan 0.000 0.330 673 Y C 0.192 176.036 175.900 -0.093 0.000 1.178 673 Y CA -1.463 56.578 58.100 -0.098 0.000 1.331 673 Y CB 0.660 39.049 38.460 -0.118 0.000 1.253 673 Y HN -0.501 7.716 8.280 -0.104 0.000 0.529 674 D N 4.122 124.551 120.400 0.049 0.000 2.524 674 D HA 0.036 nan 4.640 nan 0.000 0.222 674 D C -1.247 175.010 176.300 -0.073 0.000 1.142 674 D CA -0.273 53.712 54.000 -0.023 0.000 0.973 674 D CB -0.744 40.036 40.800 -0.034 0.000 1.025 674 D HN 0.053 8.441 8.370 0.030 0.000 0.519 675 T N 2.563 117.057 114.554 -0.101 0.000 2.923 675 T HA 0.385 nan 4.350 nan 0.000 0.311 675 T C -2.022 172.522 174.700 -0.261 0.000 1.183 675 T CA -0.049 61.946 62.100 -0.176 0.000 1.020 675 T CB 1.757 70.511 68.868 -0.190 0.000 1.165 675 T HN -0.430 7.764 8.240 -0.076 0.000 0.482 676 R N 3.534 123.872 120.500 -0.270 0.000 2.912 676 R HA 0.808 nan 4.340 nan 0.000 0.262 676 R C -1.716 174.467 176.300 -0.194 0.000 1.057 676 R CA -2.486 53.473 56.100 -0.235 0.000 0.981 676 R CB 3.135 33.325 30.300 -0.184 0.000 1.201 676 R HN 0.187 8.329 8.270 -0.213 0.000 0.484 677 F N -1.372 118.674 119.950 0.160 0.000 2.458 677 F HA 0.626 nan 4.527 nan 0.000 0.330 677 F C -1.382 174.636 175.800 0.363 0.000 1.082 677 F CA -1.679 56.491 58.000 0.283 0.000 0.995 677 F CB 2.819 42.006 39.000 0.311 0.000 1.170 677 F HN 0.455 8.915 8.300 0.267 0.000 0.478 678 A N 1.470 124.582 122.820 0.487 0.000 2.353 678 A HA 0.773 nan 4.320 nan 0.000 0.299 678 A C -2.072 175.672 177.584 0.267 0.000 1.089 678 A CA -1.324 50.906 52.037 0.322 0.000 0.736 678 A CB 2.399 21.565 19.000 0.277 0.000 1.195 678 A HN 0.889 9.332 8.150 0.488 0.000 0.447 679 I N 3.091 123.771 120.570 0.182 0.000 2.395 679 I HA 0.170 nan 4.170 nan 0.000 0.289 679 I C -0.664 175.553 176.117 0.167 0.000 1.023 679 I CA -0.059 61.337 61.300 0.159 0.000 1.350 679 I CB 1.221 39.242 38.000 0.035 0.000 1.409 679 I HN 0.756 9.042 8.210 0.127 0.000 0.507 680 K N 8.219 128.754 120.400 0.224 0.000 2.299 680 K HA 0.405 nan 4.320 nan 0.000 0.268 680 K C -2.499 174.297 176.600 0.327 0.000 1.075 680 K CA -3.418 53.023 56.287 0.257 0.000 0.936 680 K CB 0.826 33.493 32.500 0.278 0.000 1.228 680 K HN 0.250 8.654 8.250 0.257 0.000 0.454 681 P HA 0.134 nan 4.420 nan 0.000 0.274 681 P C -2.210 175.282 177.300 0.319 0.000 1.231 681 P CA -0.772 62.472 63.100 0.240 0.000 0.790 681 P CB 0.888 32.692 31.700 0.174 0.000 0.951 682 K N 0.372 120.876 120.400 0.173 0.000 2.561 682 K HA 0.257 nan 4.320 nan 0.000 0.254 682 K C -2.545 174.028 176.600 -0.045 0.000 0.942 682 K CA -2.633 53.633 56.287 -0.034 0.000 0.818 682 K CB 2.984 35.448 32.500 -0.060 0.000 1.306 682 K HN -0.409 7.912 8.250 0.118 0.000 0.435 683 P HA 0.022 nan 4.420 nan 0.000 0.219 683 P C -1.772 175.490 177.300 -0.064 0.000 1.154 683 P CA 1.286 64.347 63.100 -0.064 0.000 0.826 683 P CB 0.863 32.539 31.700 -0.040 0.000 0.795 684 N N -3.100 115.563 118.700 -0.061 0.000 3.116 684 N HA -0.000 nan 4.740 nan 0.000 0.244 684 N C -1.615 173.879 175.510 -0.026 0.000 1.485 684 N CA -0.790 52.237 53.050 -0.039 0.000 0.884 684 N CB 2.826 41.300 38.487 -0.022 0.000 1.415 684 N HN -0.608 7.721 8.380 -0.086 0.000 0.524 685 E N -1.405 118.794 120.200 -0.001 0.000 7.494 685 E HA -0.197 nan 4.350 nan 0.000 0.356 685 E C -1.445 175.194 176.600 0.064 0.000 0.670 685 E CA 0.093 56.510 56.400 0.028 0.000 1.219 685 E CB 1.124 30.850 29.700 0.043 0.000 0.933 685 E HN 0.354 8.708 8.360 -0.009 0.000 0.264 686 P HA -0.005 nan 4.420 nan 0.000 0.229 686 P C -0.578 176.716 177.300 -0.011 0.000 1.160 686 P CA 0.817 63.927 63.100 0.016 0.000 0.777 686 P CB 0.190 31.902 31.700 0.019 0.000 0.814 687 R N -1.730 118.749 120.500 -0.034 0.000 2.560 687 R HA 0.179 nan 4.340 nan 0.000 0.270 687 R C 1.651 177.936 176.300 -0.026 0.000 1.074 687 R CA -1.810 54.267 56.100 -0.037 0.000 1.140 687 R CB -0.001 30.262 30.300 -0.061 0.000 1.073 687 R HN -0.861 7.378 8.270 -0.052 0.000 0.527 688 G N 1.811 110.598 108.800 -0.021 0.000 2.440 688 G HA2 -0.274 nan 3.960 nan 0.000 0.218 688 G HA3 -0.274 nan 3.960 nan 0.000 0.218 688 G C -0.463 174.424 174.900 -0.022 0.000 1.154 688 G CA 1.142 46.233 45.100 -0.015 0.000 0.767 688 G HN 0.188 8.753 8.290 -0.023 -0.288 0.552 689 D N -0.701 119.679 120.400 -0.035 0.000 2.857 689 D HA 0.427 nan 4.640 nan 0.000 0.227 689 D C -1.947 174.315 176.300 -0.064 0.000 1.192 689 D CA -0.036 53.936 54.000 -0.047 0.000 0.857 689 D CB 3.794 44.568 40.800 -0.045 0.000 1.645 689 D HN -0.619 7.730 8.370 -0.036 0.000 0.482 690 I N 1.023 121.545 120.570 -0.080 0.000 2.441 690 I HA 0.417 nan 4.170 nan 0.000 0.295 690 I C -0.251 175.799 176.117 -0.112 0.000 0.994 690 I CA -1.187 60.053 61.300 -0.099 0.000 1.144 690 I CB 3.076 41.017 38.000 -0.097 0.000 1.314 690 I HN 0.106 8.267 8.210 -0.081 0.000 0.445 691 L N 6.288 127.442 121.223 -0.114 0.000 2.514 691 L HA -0.068 nan 4.340 nan 0.000 0.280 691 L C -0.265 176.521 176.870 -0.139 0.000 1.223 691 L CA 0.909 55.676 54.840 -0.121 0.000 0.864 691 L CB 0.122 42.113 42.059 -0.113 0.000 1.118 691 L HN 0.136 8.298 8.230 -0.113 0.000 0.494 692 L N -4.104 117.031 121.223 -0.148 0.000 3.664 692 L HA -0.237 nan 4.340 nan 0.000 0.560 692 L C -0.842 175.969 176.870 -0.099 0.000 1.285 692 L CA -0.489 54.288 54.840 -0.105 0.000 0.864 692 L CB -1.503 40.472 42.059 -0.141 0.000 1.512 692 L HN 0.309 8.457 8.230 -0.137 0.000 0.853 693 P HA -0.006 nan 4.420 nan 0.000 0.229 693 P C -0.827 176.444 177.300 -0.048 0.000 1.160 693 P CA 0.873 63.865 63.100 -0.180 0.000 0.777 693 P CB 0.239 31.767 31.700 -0.287 0.000 0.814 694 T N -8.183 106.401 114.554 0.050 0.000 2.812 694 T HA 0.245 nan 4.350 nan 0.000 0.294 694 T C 0.226 175.040 174.700 0.191 0.000 1.159 694 T CA -1.947 60.254 62.100 0.167 0.000 1.008 694 T CB 3.224 72.232 68.868 0.234 0.000 1.289 694 T HN -0.901 7.316 8.240 0.051 0.052 0.514 695 V N 1.425 121.434 119.914 0.159 0.000 2.324 695 V HA -0.360 nan 4.120 nan 0.000 0.250 695 V C 1.265 177.419 176.094 0.100 0.000 1.060 695 V CA 4.712 67.079 62.300 0.113 0.000 1.042 695 V CB -0.390 31.474 31.823 0.068 0.000 0.650 695 V HN 0.299 9.048 8.190 0.164 -0.460 0.450 696 G N -2.278 106.580 108.800 0.096 0.000 2.446 696 G HA2 -0.408 nan 3.960 nan 0.000 0.217 696 G HA3 -0.408 nan 3.960 nan 0.000 0.217 696 G C 1.092 176.002 174.900 0.016 0.000 1.168 696 G CA 2.542 47.658 45.100 0.026 0.000 0.771 696 G HN 0.332 8.689 8.290 0.113 0.000 0.551 697 H N 2.591 121.686 119.070 0.042 0.000 2.353 697 H HA -0.280 nan 4.556 nan 0.000 0.300 697 H C 2.331 177.694 175.328 0.059 0.000 1.090 697 H CA 3.850 59.924 56.048 0.044 0.000 1.327 697 H CB -0.318 29.458 29.762 0.024 0.000 1.383 697 H HN -0.660 7.840 8.280 0.367 0.000 0.508 698 A N -0.619 122.303 122.820 0.170 0.000 1.902 698 A HA -0.296 nan 4.320 nan 0.000 0.217 698 A C 1.899 179.551 177.584 0.113 0.000 1.181 698 A CA 3.146 55.251 52.037 0.114 0.000 0.623 698 A CB -0.772 18.277 19.000 0.081 0.000 0.818 698 A HN -0.275 7.988 8.150 0.187 0.000 0.443 699 L N -2.537 118.730 121.223 0.073 0.000 2.083 699 L HA -0.410 nan 4.340 nan 0.000 0.209 699 L C 2.367 179.261 176.870 0.041 0.000 1.083 699 L CA 2.771 57.634 54.840 0.039 0.000 0.752 699 L CB -0.350 41.728 42.059 0.032 0.000 0.899 699 L HN -0.093 8.181 8.230 0.074 0.000 0.433 700 A N -0.842 122.011 122.820 0.056 0.000 1.898 700 A HA -0.244 nan 4.320 nan 0.000 0.216 700 A C 2.252 179.875 177.584 0.067 0.000 1.181 700 A CA 2.771 54.834 52.037 0.043 0.000 0.620 700 A CB -0.728 18.288 19.000 0.028 0.000 0.819 700 A HN -0.216 7.969 8.150 0.059 0.000 0.442 701 F N 0.417 120.343 119.950 -0.040 0.000 2.134 701 F HA -0.372 nan 4.527 nan 0.000 0.299 701 F C 1.806 177.535 175.800 -0.119 0.000 1.097 701 F CA 3.142 61.104 58.000 -0.063 0.000 1.264 701 F CB 0.350 39.316 39.000 -0.057 0.000 1.001 701 F HN -0.503 7.948 8.300 0.251 0.000 0.479 702 I N -1.779 118.705 120.570 -0.143 0.000 2.264 702 I HA -0.546 nan 4.170 nan 0.000 0.248 702 I C 1.970 177.935 176.117 -0.253 0.000 1.111 702 I CA 3.848 64.982 61.300 -0.276 0.000 1.382 702 I CB -0.499 37.445 38.000 -0.094 0.000 1.060 702 I HN -0.250 8.005 8.210 0.075 0.000 0.418 703 E N -1.103 119.003 120.200 -0.155 0.000 2.333 703 E HA -0.213 nan 4.350 nan 0.000 0.198 703 E C 1.126 177.634 176.600 -0.154 0.000 1.007 703 E CA 2.136 58.467 56.400 -0.115 0.000 0.845 703 E CB -0.747 28.916 29.700 -0.063 0.000 0.766 703 E HN -0.490 7.792 8.360 -0.107 0.014 0.507 704 R N -3.119 117.229 120.500 -0.253 0.000 2.334 704 R HA 0.101 nan 4.340 nan 0.000 0.216 704 R C -0.647 175.460 176.300 -0.321 0.000 0.905 704 R CA -0.628 55.320 56.100 -0.254 0.000 1.064 704 R CB 0.765 30.912 30.300 -0.255 0.000 1.046 704 R HN -0.411 7.498 8.270 -0.326 0.166 0.508 705 L N -0.704 120.282 121.223 -0.395 0.000 2.436 705 L HA -0.110 nan 4.340 nan 0.000 0.265 705 L C 0.710 177.486 176.870 -0.157 0.000 1.168 705 L CA 0.345 54.966 54.840 -0.364 0.000 0.815 705 L CB 0.140 41.849 42.059 -0.583 0.000 1.109 705 L HN -0.246 7.564 8.230 -0.406 0.177 0.462 706 E N 2.960 123.107 120.200 -0.088 0.000 2.097 706 E HA -0.305 nan 4.350 nan 0.000 0.196 706 E C 0.168 176.796 176.600 0.046 0.000 1.000 706 E CA 2.547 58.940 56.400 -0.012 0.000 0.804 706 E CB 0.377 30.085 29.700 0.014 0.000 0.740 706 E HN 0.051 8.642 8.360 -0.113 -0.299 0.454 707 R N -2.326 118.255 120.500 0.135 0.000 2.564 707 R HA 0.443 nan 4.340 nan 0.000 0.282 707 R C -1.760 174.717 176.300 0.294 0.000 1.573 707 R CA -3.029 53.183 56.100 0.186 0.000 1.588 707 R CB -0.129 30.292 30.300 0.201 0.000 1.154 707 R HN -0.204 8.168 8.270 0.171 0.000 0.606 708 P HA -0.251 nan 4.420 nan 0.000 0.219 708 P C 0.932 178.392 177.300 0.267 0.000 1.146 708 P CA 2.241 65.461 63.100 0.201 0.000 0.808 708 P CB -0.108 31.625 31.700 0.055 0.000 0.779 709 E N -2.378 117.938 120.200 0.194 0.000 2.265 709 E HA -0.237 nan 4.350 nan 0.000 0.196 709 E C 1.218 177.952 176.600 0.223 0.000 0.996 709 E CA 2.527 59.038 56.400 0.184 0.000 0.832 709 E CB -1.587 28.180 29.700 0.112 0.000 0.756 709 E HN 0.511 8.935 8.360 0.153 0.029 0.491 710 L N -1.974 119.345 121.223 0.161 0.000 2.552 710 L HA -0.143 nan 4.340 nan 0.000 0.227 710 L C -1.183 175.650 176.870 -0.062 0.000 1.146 710 L CA 0.765 55.585 54.840 -0.033 0.000 0.858 710 L CB 0.062 41.965 42.059 -0.261 0.000 0.969 710 L HN -0.604 7.710 8.230 0.209 0.042 0.451 711 Y N -4.192 116.330 120.300 0.371 0.000 2.477 711 Y HA 0.527 nan 4.550 nan 0.000 0.347 711 Y C -1.231 174.527 175.900 -0.236 0.000 0.981 711 Y CA -1.651 56.588 58.100 0.231 0.000 1.033 711 Y CB 3.264 41.752 38.460 0.048 0.000 1.245 711 Y HN -0.481 7.981 8.280 0.405 0.061 0.455 712 G N -1.195 107.326 108.800 -0.465 0.000 2.911 712 G HA2 0.721 nan 3.960 nan 0.000 0.299 712 G HA3 0.721 nan 3.960 nan 0.000 0.299 712 G C -2.876 171.821 174.900 -0.339 0.000 1.283 712 G CA -1.034 43.472 45.100 -0.990 0.000 0.805 712 G HN 0.389 8.651 8.290 -0.047 0.000 0.548 713 V N -7.064 112.702 119.914 -0.247 0.000 2.919 713 V HA 0.739 nan 4.120 nan 0.000 0.316 713 V C -2.266 173.875 176.094 0.078 0.000 1.077 713 V CA -3.823 58.463 62.300 -0.022 0.000 0.977 713 V CB 2.870 34.693 31.823 -0.001 0.000 1.039 713 V HN 0.069 8.048 8.190 -0.352 0.000 0.441 714 N N 2.205 120.986 118.700 0.135 0.000 2.804 714 N HA 0.470 nan 4.740 nan 0.000 0.251 714 N C -2.742 172.871 175.510 0.171 0.000 1.250 714 N CA -3.166 49.996 53.050 0.187 0.000 0.820 714 N CB 1.154 39.758 38.487 0.195 0.000 1.156 714 N HN 0.315 8.662 8.380 0.130 0.111 0.512 715 P HA -0.056 nan 4.420 nan 0.000 0.269 715 P C -2.052 175.411 177.300 0.271 0.000 1.209 715 P CA -0.276 62.980 63.100 0.259 0.000 0.776 715 P CB 0.735 32.582 31.700 0.246 0.000 0.876 716 E N 1.108 121.385 120.200 0.128 0.000 2.210 716 E HA 0.409 nan 4.350 nan 0.000 0.266 716 E C 0.811 177.107 176.600 -0.507 0.000 0.883 716 E CA -1.769 54.500 56.400 -0.219 0.000 0.761 716 E CB 2.367 31.711 29.700 -0.593 0.000 1.156 716 E HN -0.066 8.399 8.360 0.175 0.000 0.412 717 V N 6.246 125.568 119.914 -0.986 0.000 2.231 717 V HA -0.474 nan 4.120 nan 0.000 0.250 717 V C 1.521 177.251 176.094 -0.607 0.000 1.058 717 V CA 4.922 66.371 62.300 -1.418 0.000 1.022 717 V CB -0.478 30.913 31.823 -0.718 0.000 0.640 717 V HN 0.195 7.980 8.190 -0.675 0.000 0.445 718 G N -3.899 104.704 108.800 -0.328 0.000 2.432 718 G HA2 -0.336 nan 3.960 nan 0.000 0.219 718 G HA3 -0.336 nan 3.960 nan 0.000 0.219 718 G C 0.860 175.776 174.900 0.026 0.000 1.135 718 G CA 2.047 47.069 45.100 -0.129 0.000 0.767 718 G HN -0.060 8.309 8.290 -0.342 -0.284 0.550 719 H N 2.117 121.120 119.070 -0.111 0.000 2.321 719 H HA -0.338 nan 4.556 nan 0.000 0.300 719 H C 2.718 178.059 175.328 0.021 0.000 1.087 719 H CA 2.520 58.547 56.048 -0.035 0.000 1.319 719 H CB 0.130 29.889 29.762 -0.005 0.000 1.379 719 H HN -0.695 7.497 8.280 -0.100 0.028 0.501 720 E N -2.606 117.720 120.200 0.209 0.000 2.150 720 E HA -0.265 nan 4.350 nan 0.000 0.193 720 E C 2.493 179.171 176.600 0.129 0.000 0.985 720 E CA 2.339 58.867 56.400 0.212 0.000 0.814 720 E CB -0.731 29.199 29.700 0.384 0.000 0.752 720 E HN -0.631 7.840 8.360 0.185 0.000 0.466 721 Q N -1.092 118.753 119.800 0.075 0.000 2.378 721 Q HA -0.144 nan 4.340 nan 0.000 0.205 721 Q C 2.919 178.928 176.000 0.015 0.000 0.954 721 Q CA 2.177 58.000 55.803 0.033 0.000 0.901 721 Q CB -0.118 28.614 28.738 -0.011 0.000 0.981 721 Q HN -0.606 7.589 8.270 0.047 0.103 0.483 722 M N -0.448 119.164 119.600 0.019 0.000 2.557 722 M HA -0.168 nan 4.480 nan 0.000 0.259 722 M C 0.383 176.689 176.300 0.010 0.000 1.086 722 M CA 2.459 57.759 55.300 -0.000 0.000 1.096 722 M CB 0.098 32.689 32.600 -0.014 0.000 1.424 722 M HN -0.234 7.930 8.290 0.041 0.150 0.488 723 A N -3.655 119.182 122.820 0.029 0.000 2.423 723 A HA 0.248 nan 4.320 nan 0.000 0.246 723 A C 0.649 178.253 177.584 0.032 0.000 1.278 723 A CA -0.865 51.191 52.037 0.031 0.000 0.903 723 A CB 0.061 19.089 19.000 0.046 0.000 0.997 723 A HN -0.634 7.389 8.150 0.045 0.154 0.510 724 G N -0.255 108.561 108.800 0.026 0.000 2.179 724 G HA2 -0.312 nan 3.960 nan 0.000 0.257 724 G HA3 -0.312 nan 3.960 nan 0.000 0.257 724 G C -0.100 174.814 174.900 0.024 0.000 1.010 724 G CA 0.713 45.824 45.100 0.019 0.000 0.736 724 G HN -0.297 7.815 8.290 0.023 0.192 0.513 725 L N -1.517 119.733 121.223 0.045 0.000 2.421 725 L HA 0.041 nan 4.340 nan 0.000 0.263 725 L C -0.326 176.570 176.870 0.043 0.000 1.122 725 L CA -0.768 54.101 54.840 0.048 0.000 0.804 725 L CB 0.801 42.910 42.059 0.082 0.000 1.150 725 L HN -0.503 7.727 8.230 0.058 0.035 0.457 726 N N 0.365 119.058 118.700 -0.012 0.000 2.402 726 N HA -0.054 nan 4.740 nan 0.000 0.252 726 N C 0.367 175.903 175.510 0.043 0.000 1.118 726 N CA -0.435 52.571 53.050 -0.074 0.000 0.945 726 N CB 0.247 38.498 38.487 -0.393 0.000 1.147 726 N HN 0.038 8.400 8.380 -0.030 0.000 0.495 727 F N 8.822 128.764 119.950 -0.014 0.000 2.102 727 F HA -0.009 nan 4.527 nan 0.000 0.298 727 F C -1.637 174.192 175.800 0.049 0.000 1.105 727 F CA 4.930 62.948 58.000 0.029 0.000 1.239 727 F CB -1.673 37.353 39.000 0.043 0.000 0.991 727 F HN 0.270 8.717 8.300 0.245 0.000 0.474 728 P HA -0.352 nan 4.420 nan 0.000 0.216 728 P C 1.704 179.021 177.300 0.029 0.000 1.153 728 P CA 3.452 66.569 63.100 0.027 0.000 0.858 728 P CB -0.502 31.292 31.700 0.156 0.000 0.789 729 H N -2.490 116.522 119.070 -0.098 0.000 2.387 729 H HA -0.350 nan 4.556 nan 0.000 0.299 729 H C 2.449 177.697 175.328 -0.133 0.000 1.090 729 H CA 2.502 58.482 56.048 -0.114 0.000 1.332 729 H CB 0.022 29.728 29.762 -0.093 0.000 1.386 729 H HN -0.048 8.607 8.280 0.074 -0.330 0.516 730 G N -0.563 108.217 108.800 -0.034 0.000 2.408 730 G HA2 -0.298 nan 3.960 nan 0.000 0.217 730 G HA3 -0.298 nan 3.960 nan 0.000 0.217 730 G C 1.220 176.011 174.900 -0.182 0.000 1.150 730 G CA 1.846 46.888 45.100 -0.096 0.000 0.776 730 G HN -0.324 7.946 8.290 -0.033 0.000 0.542 731 I N 2.178 122.545 120.570 -0.337 0.000 2.315 731 I HA -0.316 nan 4.170 nan 0.000 0.248 731 I C 1.691 177.723 176.117 -0.141 0.000 1.117 731 I CA 1.189 62.299 61.300 -0.317 0.000 1.404 731 I CB -1.318 36.416 38.000 -0.443 0.000 1.071 731 I HN -0.134 7.820 8.210 -0.428 0.000 0.419 732 A N -0.463 122.299 122.820 -0.097 0.000 1.933 732 A HA -0.376 nan 4.320 nan 0.000 0.218 732 A C 2.085 179.672 177.584 0.004 0.000 1.175 732 A CA 3.403 55.413 52.037 -0.044 0.000 0.628 732 A CB -0.965 17.988 19.000 -0.079 0.000 0.814 732 A HN 0.070 8.073 8.150 -0.106 0.084 0.444 733 Q N -0.921 118.866 119.800 -0.021 0.000 2.119 733 Q HA -0.315 nan 4.340 nan 0.000 0.201 733 Q C 2.130 178.206 176.000 0.127 0.000 0.972 733 Q CA 2.948 58.782 55.803 0.052 0.000 0.847 733 Q CB -0.060 28.672 28.738 -0.010 0.000 0.903 733 Q HN -0.127 8.107 8.270 -0.059 0.000 0.433 734 A N 0.106 122.950 122.820 0.040 0.000 1.930 734 A HA -0.222 nan 4.320 nan 0.000 0.217 734 A C 2.057 179.678 177.584 0.062 0.000 1.175 734 A CA 2.990 55.046 52.037 0.032 0.000 0.627 734 A CB -0.758 18.224 19.000 -0.029 0.000 0.815 734 A HN -0.307 7.751 8.150 -0.017 0.082 0.443 735 L N -2.738 118.524 121.223 0.065 0.000 2.093 735 L HA -0.330 nan 4.340 nan 0.000 0.208 735 L C 2.566 179.518 176.870 0.137 0.000 1.085 735 L CA 2.620 57.514 54.840 0.090 0.000 0.755 735 L CB -0.297 41.806 42.059 0.073 0.000 0.904 735 L HN -0.021 8.230 8.230 0.033 0.000 0.435 736 W N 1.412 122.701 121.300 -0.019 0.000 2.363 736 W HA -0.373 nan 4.660 nan 0.000 0.296 736 W C 0.921 177.436 176.519 -0.006 0.000 1.212 736 W CA 3.193 60.528 57.345 -0.016 0.000 1.260 736 W CB 0.032 29.473 29.460 -0.032 0.000 1.131 736 W HN 0.101 8.378 8.180 0.292 0.078 0.530 737 A N -3.789 119.067 122.820 0.061 0.000 2.208 737 A HA 0.074 nan 4.320 nan 0.000 0.209 737 A C 0.156 177.698 177.584 -0.070 0.000 1.161 737 A CA 0.193 52.178 52.037 -0.087 0.000 0.782 737 A CB -0.019 19.002 19.000 0.035 0.000 0.816 737 A HN -0.530 7.738 8.150 0.215 0.012 0.477 738 G N -1.938 106.855 108.800 -0.010 0.000 2.176 738 G HA2 -0.340 nan 3.960 nan 0.000 0.252 738 G HA3 -0.340 nan 3.960 nan 0.000 0.252 738 G C 0.023 174.995 174.900 0.120 0.000 1.024 738 G CA 0.515 45.646 45.100 0.051 0.000 0.755 738 G HN -0.492 7.613 8.290 0.011 0.191 0.507 739 K N -3.285 117.144 120.400 0.049 0.000 2.438 739 K HA 0.262 nan 4.320 nan 0.000 0.205 739 K C -1.215 175.346 176.600 -0.064 0.000 1.033 739 K CA -1.588 54.637 56.287 -0.104 0.000 1.089 739 K CB 0.778 33.162 32.500 -0.194 0.000 0.857 739 K HN -0.087 8.165 8.250 0.036 0.020 0.522 740 L N 1.914 123.214 121.223 0.129 0.000 2.404 740 L HA -0.004 nan 4.340 nan 0.000 0.277 740 L C -0.917 176.211 176.870 0.430 0.000 1.184 740 L CA 0.120 55.051 54.840 0.152 0.000 1.013 740 L CB -0.582 41.505 42.059 0.046 0.000 1.318 740 L HN -0.424 7.895 8.230 0.148 0.000 0.435 741 F N 3.803 123.854 119.950 0.168 0.000 2.512 741 F HA 0.023 nan 4.527 nan 0.000 0.296 741 F C 0.272 176.257 175.800 0.310 0.000 1.110 741 F CA 0.727 58.848 58.000 0.203 0.000 1.446 741 F CB 0.471 39.565 39.000 0.155 0.000 1.092 741 F HN -0.349 8.113 8.300 0.270 0.000 0.554 742 H N -2.397 116.878 119.070 0.342 0.000 2.950 742 H HA 0.291 nan 4.556 nan 0.000 0.307 742 H C -2.140 173.267 175.328 0.131 0.000 1.403 742 H CA -0.206 56.001 56.048 0.266 0.000 1.145 742 H CB 3.671 33.530 29.762 0.163 0.000 1.844 742 H HN -0.766 7.714 8.280 0.386 0.032 0.515 743 I N 0.918 121.450 120.570 -0.064 0.000 2.722 743 I HA 0.082 nan 4.170 nan 0.000 0.292 743 I C -2.820 173.296 176.117 -0.002 0.000 1.267 743 I CA -1.161 60.132 61.300 -0.012 0.000 1.036 743 I CB 3.946 41.826 38.000 -0.200 0.000 1.281 743 I HN 0.111 7.984 8.210 -0.561 0.000 0.423 744 D N 7.786 128.239 120.400 0.089 0.000 2.303 744 D HA 0.634 nan 4.640 nan 0.000 0.236 744 D C -1.436 174.798 176.300 -0.109 0.000 1.068 744 D CA -1.021 53.004 54.000 0.043 0.000 0.830 744 D CB 1.343 42.202 40.800 0.099 0.000 1.109 744 D HN 0.143 8.589 8.370 0.126 0.000 0.496 745 L N 2.864 123.951 121.223 -0.227 0.000 2.307 745 L HA 0.390 nan 4.340 nan 0.000 0.284 745 L C -1.679 175.235 176.870 0.073 0.000 1.023 745 L CA -0.559 54.155 54.840 -0.211 0.000 0.810 745 L CB 1.162 42.834 42.059 -0.645 0.000 1.231 745 L HN 0.631 8.672 8.230 -0.314 0.000 0.423 746 N N 0.685 119.495 118.700 0.184 0.000 3.496 746 N HA 0.277 nan 4.740 nan 0.000 0.331 746 N C -1.739 173.854 175.510 0.140 0.000 1.532 746 N CA -0.909 52.265 53.050 0.206 0.000 0.863 746 N CB 2.162 40.706 38.487 0.094 0.000 1.927 746 N HN 0.027 8.500 8.380 0.155 0.000 0.529 747 G N -3.436 105.386 108.800 0.037 0.000 2.619 747 G HA2 0.268 nan 3.960 nan 0.000 0.296 747 G HA3 0.268 nan 3.960 nan 0.000 0.296 747 G C -2.822 172.038 174.900 -0.067 0.000 1.334 747 G CA -0.770 44.307 45.100 -0.038 0.000 0.934 747 G HN -0.074 8.168 8.290 0.048 0.076 0.476 748 Q N -0.482 119.266 119.800 -0.087 0.000 2.320 748 Q HA 0.401 nan 4.340 nan 0.000 0.272 748 Q C -1.766 174.176 176.000 -0.096 0.000 1.023 748 Q CA -1.477 54.261 55.803 -0.107 0.000 0.855 748 Q CB 4.012 32.686 28.738 -0.106 0.000 1.367 748 Q HN 0.067 8.285 8.270 -0.086 0.000 0.406 749 S N 5.853 121.490 115.700 -0.106 0.000 2.560 749 S HA 0.216 nan 4.470 nan 0.000 0.227 749 S C -0.571 173.988 174.600 -0.068 0.000 1.280 749 S CA -0.584 57.571 58.200 -0.075 0.000 1.260 749 S CB -0.694 62.469 63.200 -0.061 0.000 1.002 749 S HN 0.512 9.065 8.310 -0.143 -0.329 0.509 750 G N 0.343 109.105 108.800 -0.064 0.000 2.422 750 G HA2 -0.195 nan 3.960 nan 0.000 0.607 750 G HA3 -0.195 nan 3.960 nan 0.000 0.607 750 G C -1.922 172.948 174.900 -0.050 0.000 1.270 750 G CA -0.804 44.270 45.100 -0.044 0.000 0.992 750 G HN -0.917 7.276 8.290 -0.068 0.057 0.499 751 I N 2.488 123.043 120.570 -0.025 0.000 2.294 751 I HA 0.064 nan 4.170 nan 0.000 0.295 751 I C -0.500 175.614 176.117 -0.005 0.000 1.098 751 I CA 0.545 61.836 61.300 -0.015 0.000 1.277 751 I CB -1.053 36.948 38.000 0.001 0.000 1.434 751 I HN 0.166 8.367 8.210 -0.016 0.000 0.498 752 K N 5.889 126.275 120.400 -0.023 0.000 2.756 752 K HA 0.099 nan 4.320 nan 0.000 0.286 752 K C -1.929 174.667 176.600 -0.007 0.000 1.029 752 K CA -1.642 54.661 56.287 0.027 0.000 0.791 752 K CB 1.291 33.810 32.500 0.031 0.000 1.481 752 K HN -0.379 7.841 8.250 -0.050 0.000 0.360 753 Y N -4.033 116.281 120.300 0.022 0.000 2.709 753 Y HA -0.226 nan 4.550 nan 0.000 0.348 753 Y C -0.747 175.160 175.900 0.011 0.000 1.267 753 Y CA -0.602 57.512 58.100 0.023 0.000 1.486 753 Y CB -0.147 38.342 38.460 0.047 0.000 1.356 753 Y HN -0.124 8.448 8.280 0.488 0.000 0.639 754 D N 0.479 120.868 120.400 -0.018 0.000 2.338 754 D HA -0.038 nan 4.640 nan 0.000 0.255 754 D C -0.197 176.015 176.300 -0.147 0.000 1.237 754 D CA 0.049 53.987 54.000 -0.102 0.000 0.883 754 D CB 0.417 41.207 40.800 -0.016 0.000 1.087 754 D HN -0.328 8.403 8.370 0.146 -0.274 0.485 755 Q N 5.589 125.210 119.800 -0.298 0.000 2.250 755 Q HA -0.083 nan 4.340 nan 0.000 0.200 755 Q C 0.410 176.340 176.000 -0.116 0.000 0.941 755 Q CA 0.948 56.611 55.803 -0.234 0.000 0.872 755 Q CB 0.935 29.498 28.738 -0.290 0.000 0.965 755 Q HN 0.278 8.723 8.270 -0.305 -0.358 0.480 756 D N -3.214 117.124 120.400 -0.103 0.000 2.708 756 D HA -0.344 nan 4.640 nan 0.000 0.236 756 D C -0.989 175.330 176.300 0.032 0.000 1.146 756 D CA 1.138 55.102 54.000 -0.060 0.000 0.662 756 D CB -1.838 38.873 40.800 -0.149 0.000 1.059 756 D HN -0.140 8.164 8.370 -0.111 0.000 0.428 757 L N -2.525 118.719 121.223 0.035 0.000 2.474 757 L HA -0.007 nan 4.340 nan 0.000 0.259 757 L C -0.047 176.921 176.870 0.164 0.000 1.232 757 L CA 0.120 55.014 54.840 0.090 0.000 0.821 757 L CB 0.293 42.362 42.059 0.016 0.000 1.108 757 L HN -0.427 7.792 8.230 -0.018 0.000 0.495 758 R N -1.633 118.948 120.500 0.135 0.000 2.643 758 R HA -0.106 nan 4.340 nan 0.000 0.270 758 R C -0.374 175.894 176.300 -0.055 0.000 1.061 758 R CA -0.353 55.698 56.100 -0.081 0.000 1.107 758 R CB 0.495 30.662 30.300 -0.222 0.000 0.999 758 R HN 0.182 8.532 8.270 0.133 0.000 0.460 759 F N 4.364 124.192 119.950 -0.203 0.000 2.607 759 F HA -0.438 nan 4.527 nan 0.000 0.374 759 F C -0.086 175.650 175.800 -0.107 0.000 1.104 759 F CA 2.047 59.999 58.000 -0.080 0.000 1.296 759 F CB 0.312 39.360 39.000 0.080 0.000 1.085 759 F HN -0.324 7.932 8.300 -0.073 0.000 0.584 760 G N 5.530 113.768 108.800 -0.937 0.000 2.358 760 G HA2 -0.370 nan 3.960 nan 0.000 0.224 760 G HA3 -0.370 nan 3.960 nan 0.000 0.224 760 G C -1.070 173.617 174.900 -0.356 0.000 1.073 760 G CA -0.475 44.228 45.100 -0.661 0.000 0.635 760 G HN 0.492 8.083 8.290 -1.165 0.000 0.509 761 A N 2.457 125.134 122.820 -0.238 0.000 2.327 761 A HA 0.085 nan 4.320 nan 0.000 0.255 761 A C -0.156 177.347 177.584 -0.136 0.000 1.099 761 A CA 0.281 52.228 52.037 -0.149 0.000 0.801 761 A CB 0.649 19.595 19.000 -0.090 0.000 1.062 761 A HN -0.483 7.457 8.150 -0.223 0.076 0.496 762 G N 0.586 109.326 108.800 -0.099 0.000 2.527 762 G HA2 -0.296 nan 3.960 nan 0.000 0.262 762 G HA3 -0.296 nan 3.960 nan 0.000 0.262 762 G C -0.761 174.087 174.900 -0.086 0.000 1.153 762 G CA 0.162 45.210 45.100 -0.086 0.000 0.954 762 G HN -0.077 8.161 8.290 -0.086 0.000 0.552 763 D N 3.812 124.165 120.400 -0.077 0.000 2.402 763 D HA 0.162 nan 4.640 nan 0.000 0.235 763 D C 0.709 176.959 176.300 -0.083 0.000 1.226 763 D CA -1.074 52.892 54.000 -0.057 0.000 0.918 763 D CB -0.373 40.414 40.800 -0.022 0.000 1.043 763 D HN -0.185 8.139 8.370 -0.076 0.000 0.506 764 L N 6.134 127.294 121.223 -0.105 0.000 2.056 764 L HA -0.197 nan 4.340 nan 0.000 0.207 764 L C 1.139 177.941 176.870 -0.113 0.000 1.078 764 L CA 2.460 57.212 54.840 -0.146 0.000 0.749 764 L CB 0.108 42.074 42.059 -0.156 0.000 0.901 764 L HN -0.259 7.915 8.230 -0.093 0.000 0.433 765 R N -1.659 118.797 120.500 -0.074 0.000 2.105 765 R HA -0.388 nan 4.340 nan 0.000 0.239 765 R C 2.021 178.372 176.300 0.086 0.000 1.135 765 R CA 3.076 59.148 56.100 -0.047 0.000 0.967 765 R CB -0.812 29.505 30.300 0.029 0.000 0.861 765 R HN 0.176 8.407 8.270 -0.065 0.000 0.442 766 A N -1.516 121.387 122.820 0.138 0.000 1.969 766 A HA -0.162 nan 4.320 nan 0.000 0.218 766 A C 1.862 179.552 177.584 0.177 0.000 1.169 766 A CA 2.748 54.919 52.037 0.222 0.000 0.635 766 A CB -0.914 18.181 19.000 0.159 0.000 0.810 766 A HN -0.249 8.235 8.150 0.078 -0.287 0.445 767 A N -1.210 121.640 122.820 0.049 0.000 1.930 767 A HA -0.245 nan 4.320 nan 0.000 0.217 767 A C 1.497 179.095 177.584 0.024 0.000 1.175 767 A CA 2.769 54.815 52.037 0.015 0.000 0.627 767 A CB -0.783 17.993 19.000 -0.373 0.000 0.815 767 A HN -0.478 7.581 8.150 -0.016 0.081 0.443 768 F N -0.139 119.673 119.950 -0.229 0.000 2.102 768 F HA -0.379 nan 4.527 nan 0.000 0.298 768 F C 0.907 176.505 175.800 -0.337 0.000 1.105 768 F CA 3.706 61.484 58.000 -0.369 0.000 1.239 768 F CB 0.175 38.810 39.000 -0.608 0.000 0.991 768 F HN -0.406 7.823 8.300 0.014 0.079 0.474 769 W N -2.931 118.352 121.300 -0.028 0.000 2.425 769 W HA -0.382 nan 4.660 nan 0.000 0.277 769 W C 2.076 178.542 176.519 -0.087 0.000 1.231 769 W CA 2.688 59.962 57.345 -0.118 0.000 1.248 769 W CB -0.070 29.400 29.460 0.016 0.000 1.117 769 W HN 0.086 8.205 8.180 -0.101 0.000 0.568 770 L N -0.222 121.108 121.223 0.178 0.000 2.044 770 L HA -0.309 nan 4.340 nan 0.000 0.205 770 L C 1.518 178.424 176.870 0.061 0.000 1.075 770 L CA 3.553 58.495 54.840 0.169 0.000 0.747 770 L CB -0.455 41.791 42.059 0.312 0.000 0.903 770 L HN -0.028 8.200 8.230 0.184 0.112 0.435 771 V N -0.442 119.454 119.914 -0.031 0.000 2.343 771 V HA -0.557 nan 4.120 nan 0.000 0.247 771 V C 1.733 177.733 176.094 -0.157 0.000 1.051 771 V CA 4.748 66.952 62.300 -0.160 0.000 1.036 771 V CB -1.144 30.477 31.823 -0.338 0.000 0.654 771 V HN -0.143 8.034 8.190 -0.022 0.000 0.451 772 D N -0.906 119.333 120.400 -0.267 0.000 2.133 772 D HA -0.327 nan 4.640 nan 0.000 0.195 772 D C 1.934 178.219 176.300 -0.025 0.000 0.997 772 D CA 3.563 57.444 54.000 -0.198 0.000 0.840 772 D CB 0.118 40.718 40.800 -0.333 0.000 0.947 772 D HN -0.314 7.812 8.370 -0.408 0.000 0.452 773 L N -0.791 120.444 121.223 0.020 0.000 2.027 773 L HA -0.280 nan 4.340 nan 0.000 0.206 773 L C 1.888 178.784 176.870 0.043 0.000 1.074 773 L CA 3.218 58.084 54.840 0.043 0.000 0.745 773 L CB -0.103 41.981 42.059 0.042 0.000 0.898 773 L HN -0.466 7.697 8.230 0.020 0.078 0.433 774 L N -1.983 119.268 121.223 0.046 0.000 2.093 774 L HA -0.483 nan 4.340 nan 0.000 0.208 774 L C 2.283 179.234 176.870 0.135 0.000 1.085 774 L CA 3.406 58.301 54.840 0.092 0.000 0.755 774 L CB -0.489 41.644 42.059 0.124 0.000 0.904 774 L HN 0.044 8.295 8.230 0.034 0.000 0.435 775 E N -1.308 118.952 120.200 0.099 0.000 2.046 775 E HA -0.234 nan 4.350 nan 0.000 0.190 775 E C 3.316 179.955 176.600 0.066 0.000 0.982 775 E CA 2.626 59.080 56.400 0.089 0.000 0.800 775 E CB -0.467 29.269 29.700 0.061 0.000 0.756 775 E HN 0.096 8.495 8.360 0.064 0.000 0.449 776 S N 0.053 115.785 115.700 0.053 0.000 2.428 776 S HA -0.087 nan 4.470 nan 0.000 0.230 776 S C 1.501 176.134 174.600 0.055 0.000 1.014 776 S CA 2.500 60.730 58.200 0.050 0.000 0.957 776 S CB 0.174 63.404 63.200 0.051 0.000 0.784 776 S HN -0.170 8.167 8.310 0.045 0.000 0.499 777 A N -0.165 122.695 122.820 0.067 0.000 2.238 777 A HA 0.113 nan 4.320 nan 0.000 0.208 777 A C 0.041 177.675 177.584 0.082 0.000 1.177 777 A CA -0.255 51.825 52.037 0.073 0.000 0.804 777 A CB -0.197 18.850 19.000 0.079 0.000 0.823 777 A HN -0.069 8.123 8.150 0.070 0.000 0.482 778 G N -1.679 107.169 108.800 0.080 0.000 2.323 778 G HA2 -0.365 nan 3.960 nan 0.000 0.292 778 G HA3 -0.365 nan 3.960 nan 0.000 0.292 778 G C -0.417 174.536 174.900 0.088 0.000 1.040 778 G CA 0.108 45.247 45.100 0.064 0.000 0.942 778 G HN -0.524 7.615 8.290 0.077 0.197 0.506 779 Y N -0.703 119.600 120.300 0.004 0.000 2.610 779 Y HA -0.178 nan 4.550 nan 0.000 0.332 779 Y C -1.101 174.779 175.900 -0.034 0.000 1.201 779 Y CA 0.125 58.221 58.100 -0.005 0.000 1.465 779 Y CB 1.029 39.489 38.460 0.000 0.000 1.283 779 Y HN -0.488 7.936 8.280 0.239 0.000 0.563 780 E N 6.646 126.506 120.200 -0.566 0.000 2.526 780 E HA 0.020 nan 4.350 nan 0.000 0.208 780 E C -0.639 175.515 176.600 -0.745 0.000 0.997 780 E CA -0.577 55.514 56.400 -0.515 0.000 0.961 780 E CB 0.793 30.325 29.700 -0.280 0.000 1.030 780 E HN 0.535 8.555 8.360 -0.566 0.000 0.483 781 G N 0.189 108.130 108.800 -1.431 0.000 2.563 781 G HA2 0.319 nan 3.960 nan 0.000 0.283 781 G HA3 0.319 nan 3.960 nan 0.000 0.283 781 G C -2.912 171.649 174.900 -0.564 0.000 1.309 781 G CA -1.576 43.012 45.100 -0.854 0.000 1.022 781 G HN -0.318 6.318 8.290 -2.758 0.000 0.501 782 P HA -0.040 nan 4.420 nan 0.000 0.267 782 P C -1.290 175.882 177.300 -0.213 0.000 1.200 782 P CA 0.353 63.321 63.100 -0.219 0.000 0.772 782 P CB 0.365 31.997 31.700 -0.112 0.000 0.855 783 R N 2.314 122.651 120.500 -0.271 0.000 2.522 783 R HA 0.426 nan 4.340 nan 0.000 0.290 783 R C -0.842 175.082 176.300 -0.627 0.000 1.216 783 R CA -1.530 54.321 56.100 -0.417 0.000 1.250 783 R CB -0.108 29.900 30.300 -0.486 0.000 1.143 783 R HN 0.213 8.320 8.270 -0.272 0.000 0.553 784 H N 4.143 122.823 119.070 -0.651 0.000 2.548 784 H HA 0.369 nan 4.556 nan 0.000 0.331 784 H C -1.735 173.135 175.328 -0.762 0.000 1.093 784 H CA -1.004 54.719 56.048 -0.540 0.000 1.367 784 H CB 2.541 32.226 29.762 -0.130 0.000 1.455 784 H HN -0.438 7.613 8.280 -0.381 0.000 0.519 785 F N 5.509 125.004 119.950 -0.758 0.000 2.388 785 F HA 0.197 nan 4.527 nan 0.000 0.358 785 F C -1.731 173.818 175.800 -0.419 0.000 1.122 785 F CA -1.331 56.337 58.000 -0.553 0.000 1.056 785 F CB 0.928 39.528 39.000 -0.668 0.000 1.155 785 F HN 0.632 8.393 8.300 -0.897 0.000 0.461 786 D N 5.035 125.417 120.400 -0.031 0.000 2.479 786 D HA 0.161 nan 4.640 nan 0.000 0.247 786 D C -1.627 174.773 176.300 0.167 0.000 1.119 786 D CA -1.830 52.217 54.000 0.078 0.000 0.922 786 D CB 0.622 41.516 40.800 0.157 0.000 1.014 786 D HN -0.285 8.082 8.370 -0.006 0.000 0.510 787 F N -0.384 119.548 119.950 -0.030 0.000 2.650 787 F HA 0.372 nan 4.527 nan 0.000 0.320 787 F C -2.531 173.223 175.800 -0.077 0.000 1.091 787 F CA -2.111 55.865 58.000 -0.040 0.000 0.962 787 F CB 2.671 41.680 39.000 0.014 0.000 1.363 787 F HN -0.839 7.601 8.300 0.232 0.000 0.482 788 K N 1.699 121.768 120.400 -0.551 0.000 2.579 788 K HA 0.374 nan 4.320 nan 0.000 0.250 788 K C -2.580 173.856 176.600 -0.273 0.000 0.952 788 K CA -2.782 53.136 56.287 -0.615 0.000 0.857 788 K CB 1.933 33.867 32.500 -0.942 0.000 1.123 788 K HN 0.452 8.491 8.250 -0.191 0.097 0.433 789 P HA 0.033 nan 4.420 nan 0.000 0.261 789 P C -2.013 175.451 177.300 0.274 0.000 1.183 789 P CA -0.884 62.287 63.100 0.118 0.000 0.761 789 P CB -0.493 31.237 31.700 0.050 0.000 0.785 790 P HA -0.071 nan 4.420 nan 0.000 0.264 790 P C 0.361 177.787 177.300 0.210 0.000 1.179 790 P CA 0.355 63.618 63.100 0.272 0.000 0.763 790 P CB 0.263 32.060 31.700 0.163 0.000 0.806 791 R N 2.387 122.994 120.500 0.178 0.000 2.339 791 R HA -0.135 nan 4.340 nan 0.000 0.199 791 R C -0.335 175.942 176.300 -0.038 0.000 1.018 791 R CA 2.330 58.391 56.100 -0.065 0.000 1.036 791 R CB -0.947 29.239 30.300 -0.189 0.000 0.899 791 R HN 0.427 8.876 8.270 0.299 0.000 0.473 792 T N -6.748 107.816 114.554 0.018 0.000 3.035 792 T HA -0.102 nan 4.350 nan 0.000 0.268 792 T C 0.124 174.821 174.700 -0.005 0.000 1.109 792 T CA 0.648 62.752 62.100 0.007 0.000 1.119 792 T CB -0.400 68.483 68.868 0.026 0.000 0.900 792 T HN -0.230 7.988 8.240 0.061 0.059 0.503 793 E N 2.506 122.704 120.200 -0.004 0.000 2.301 793 E HA 0.198 nan 4.350 nan 0.000 0.275 793 E C -0.166 176.406 176.600 -0.047 0.000 1.030 793 E CA -1.180 55.211 56.400 -0.015 0.000 0.852 793 E CB 0.760 30.460 29.700 0.000 0.000 1.060 793 E HN -0.393 7.805 8.360 0.008 0.166 0.401 794 D N 2.272 122.647 120.400 -0.041 0.000 2.478 794 D HA -0.028 nan 4.640 nan 0.000 0.274 794 D C 1.247 177.496 176.300 -0.086 0.000 1.234 794 D CA -0.670 53.297 54.000 -0.055 0.000 1.069 794 D CB 0.611 41.394 40.800 -0.029 0.000 1.113 794 D HN 0.092 8.447 8.370 -0.024 0.000 0.571 795 I N -1.645 118.871 120.570 -0.091 0.000 2.361 795 I HA -0.324 nan 4.170 nan 0.000 0.251 795 I C 0.478 176.516 176.117 -0.132 0.000 1.133 795 I CA 2.200 63.403 61.300 -0.163 0.000 1.413 795 I CB 0.236 38.197 38.000 -0.065 0.000 1.073 795 I HN 0.100 8.274 8.210 -0.060 0.000 0.424 796 D N -0.591 119.816 120.400 0.013 0.000 2.144 796 D HA -0.233 nan 4.640 nan 0.000 0.200 796 D C 2.517 178.847 176.300 0.050 0.000 0.978 796 D CA 3.541 57.600 54.000 0.097 0.000 0.833 796 D CB -0.614 40.238 40.800 0.087 0.000 0.961 796 D HN -0.531 7.970 8.370 0.014 -0.122 0.470 797 G N -0.216 108.583 108.800 -0.002 0.000 2.443 797 G HA2 -0.281 nan 3.960 nan 0.000 0.219 797 G HA3 -0.281 nan 3.960 nan 0.000 0.219 797 G C 1.402 176.288 174.900 -0.022 0.000 1.131 797 G CA 1.916 47.018 45.100 0.003 0.000 0.775 797 G HN -0.388 8.129 8.290 -0.014 -0.236 0.547 798 V N 2.195 122.022 119.914 -0.145 0.000 2.295 798 V HA -0.360 nan 4.120 nan 0.000 0.246 798 V C 1.630 177.599 176.094 -0.208 0.000 1.049 798 V CA 3.996 66.138 62.300 -0.264 0.000 1.024 798 V CB -0.617 30.864 31.823 -0.569 0.000 0.648 798 V HN -0.355 7.612 8.190 -0.178 0.116 0.447 799 W N -2.348 118.960 121.300 0.014 0.000 2.518 799 W HA -0.310 nan 4.660 nan 0.000 0.273 799 W C 1.815 178.321 176.519 -0.022 0.000 1.247 799 W CA 2.086 59.418 57.345 -0.023 0.000 1.288 799 W CB -0.362 29.079 29.460 -0.032 0.000 1.107 799 W HN -0.551 7.461 8.180 -0.280 0.000 0.586 800 A N -0.843 122.083 122.820 0.176 0.000 1.933 800 A HA -0.370 nan 4.320 nan 0.000 0.218 800 A C 2.092 179.708 177.584 0.054 0.000 1.175 800 A CA 3.032 55.127 52.037 0.096 0.000 0.628 800 A CB -1.066 17.974 19.000 0.067 0.000 0.814 800 A HN 0.254 8.496 8.150 0.153 0.000 0.444 801 S N -1.108 114.636 115.700 0.073 0.000 2.368 801 S HA -0.291 nan 4.470 nan 0.000 0.224 801 S C 2.039 176.597 174.600 -0.069 0.000 1.029 801 S CA 3.212 61.450 58.200 0.064 0.000 0.988 801 S CB -0.240 63.095 63.200 0.226 0.000 0.838 801 S HN -0.278 8.084 8.310 0.088 0.000 0.462 802 A N 0.089 122.939 122.820 0.051 0.000 1.930 802 A HA -0.221 nan 4.320 nan 0.000 0.217 802 A C 1.608 179.119 177.584 -0.121 0.000 1.175 802 A CA 2.875 54.868 52.037 -0.074 0.000 0.627 802 A CB -0.723 18.243 19.000 -0.057 0.000 0.815 802 A HN -0.500 7.750 8.150 0.165 0.000 0.443 803 A N -2.372 120.421 122.820 -0.045 0.000 1.902 803 A HA -0.275 nan 4.320 nan 0.000 0.217 803 A C 2.082 179.596 177.584 -0.116 0.000 1.181 803 A CA 2.950 54.961 52.037 -0.044 0.000 0.623 803 A CB -0.620 18.385 19.000 0.009 0.000 0.818 803 A HN -0.079 8.085 8.150 0.023 0.000 0.443 804 G N -3.165 105.552 108.800 -0.139 0.000 2.448 804 G HA2 -0.373 nan 3.960 nan 0.000 0.219 804 G HA3 -0.373 nan 3.960 nan 0.000 0.219 804 G C 0.816 175.547 174.900 -0.283 0.000 1.127 804 G CA 1.837 46.836 45.100 -0.168 0.000 0.766 804 G HN -0.075 8.067 8.290 -0.106 0.084 0.552 805 C N 2.910 121.909 119.300 -0.501 0.000 2.436 805 C HA -0.322 nan 4.460 nan 0.000 0.277 805 C C 2.079 176.602 174.990 -0.779 0.000 1.241 805 C CA 4.136 62.648 59.018 -0.843 0.000 1.721 805 C CB -1.352 25.320 27.740 -1.780 0.000 2.043 805 C HN -0.537 7.273 8.230 -0.494 0.124 0.472 806 M N -1.198 117.925 119.600 -0.795 0.000 2.099 806 M HA -0.476 nan 4.480 nan 0.000 0.262 806 M C 1.975 178.147 176.300 -0.212 0.000 1.067 806 M CA 4.116 58.951 55.300 -0.774 0.000 1.124 806 M CB -0.310 31.956 32.600 -0.556 0.000 1.353 806 M HN -0.702 7.199 8.290 -0.649 0.000 0.410 807 R N -0.742 119.695 120.500 -0.104 0.000 2.096 807 R HA -0.475 nan 4.340 nan 0.000 0.240 807 R C 1.977 178.262 176.300 -0.026 0.000 1.139 807 R CA 4.115 60.212 56.100 -0.004 0.000 0.952 807 R CB -0.249 30.033 30.300 -0.031 0.000 0.854 807 R HN 0.029 8.209 8.270 -0.149 0.000 0.436 808 N N -1.336 117.337 118.700 -0.045 0.000 2.244 808 N HA -0.303 nan 4.740 nan 0.000 0.183 808 N C 2.126 177.706 175.510 0.117 0.000 1.016 808 N CA 3.148 56.166 53.050 -0.053 0.000 0.866 808 N CB 0.027 38.424 38.487 -0.151 0.000 0.980 808 N HN -0.353 7.975 8.380 -0.088 0.000 0.430 809 Y N 2.060 122.516 120.300 0.260 0.000 2.145 809 Y HA -0.383 nan 4.550 nan 0.000 0.286 809 Y C 1.175 177.247 175.900 0.287 0.000 1.145 809 Y CA 4.126 62.482 58.100 0.427 0.000 1.148 809 Y CB 0.258 38.971 38.460 0.422 0.000 0.981 809 Y HN -0.456 8.055 8.280 0.385 0.000 0.507 810 L N -2.165 119.348 121.223 0.484 0.000 2.141 810 L HA -0.411 nan 4.340 nan 0.000 0.209 810 L C 2.325 179.323 176.870 0.213 0.000 1.094 810 L CA 3.128 58.226 54.840 0.430 0.000 0.763 810 L CB -0.278 42.068 42.059 0.478 0.000 0.908 810 L HN -0.008 8.395 8.230 0.413 0.075 0.437 811 I N -0.597 119.915 120.570 -0.097 0.000 2.233 811 I HA -0.517 nan 4.170 nan 0.000 0.243 811 I C 1.708 177.788 176.117 -0.063 0.000 1.093 811 I CA 4.321 65.432 61.300 -0.315 0.000 1.380 811 I CB -0.122 37.556 38.000 -0.536 0.000 1.067 811 I HN -0.105 8.045 8.210 -0.099 0.000 0.413 812 L N -1.315 119.878 121.223 -0.050 0.000 2.131 812 L HA -0.469 nan 4.340 nan 0.000 0.210 812 L C 1.906 178.752 176.870 -0.040 0.000 1.092 812 L CA 3.292 58.121 54.840 -0.018 0.000 0.759 812 L CB -0.812 41.206 42.059 -0.069 0.000 0.903 812 L HN -0.013 8.183 8.230 -0.057 0.000 0.435 813 K N -0.572 119.795 120.400 -0.054 0.000 2.057 813 K HA -0.436 nan 4.320 nan 0.000 0.207 813 K C 1.780 178.421 176.600 0.069 0.000 1.049 813 K CA 3.732 60.011 56.287 -0.013 0.000 0.931 813 K CB -0.351 32.217 32.500 0.114 0.000 0.714 813 K HN 0.050 8.280 8.250 -0.035 0.000 0.440 814 E N -0.733 119.549 120.200 0.137 0.000 2.051 814 E HA -0.333 nan 4.350 nan 0.000 0.192 814 E C 2.579 179.274 176.600 0.159 0.000 0.991 814 E CA 3.220 59.723 56.400 0.171 0.000 0.799 814 E CB -0.207 29.657 29.700 0.272 0.000 0.748 814 E HN -0.608 7.844 8.360 0.154 0.000 0.449 815 R N -1.999 118.604 120.500 0.171 0.000 2.092 815 R HA -0.196 nan 4.340 nan 0.000 0.231 815 R C 2.496 178.978 176.300 0.303 0.000 1.119 815 R CA 1.822 58.065 56.100 0.238 0.000 0.970 815 R CB -0.678 29.757 30.300 0.225 0.000 0.864 815 R HN -0.300 8.056 8.270 0.143 0.000 0.440 816 A N -0.757 122.171 122.820 0.179 0.000 1.898 816 A HA -0.157 nan 4.320 nan 0.000 0.216 816 A C 1.810 179.445 177.584 0.085 0.000 1.181 816 A CA 2.937 54.956 52.037 -0.030 0.000 0.620 816 A CB -0.874 17.880 19.000 -0.409 0.000 0.819 816 A HN 0.087 8.296 8.150 0.098 0.000 0.442 817 A N -2.113 120.743 122.820 0.059 0.000 1.902 817 A HA -0.329 nan 4.320 nan 0.000 0.217 817 A C 1.865 179.479 177.584 0.049 0.000 1.181 817 A CA 2.900 54.970 52.037 0.055 0.000 0.623 817 A CB -0.699 18.337 19.000 0.059 0.000 0.818 817 A HN -0.217 7.962 8.150 0.049 0.000 0.443 818 A N -1.580 121.286 122.820 0.077 0.000 1.902 818 A HA -0.271 nan 4.320 nan 0.000 0.217 818 A C 1.677 179.164 177.584 -0.161 0.000 1.181 818 A CA 2.769 54.840 52.037 0.055 0.000 0.623 818 A CB -0.679 18.434 19.000 0.188 0.000 0.818 818 A HN -0.307 7.911 8.150 0.112 0.000 0.443 819 F N -0.553 119.130 119.950 -0.444 0.000 2.069 819 F HA -0.376 nan 4.527 nan 0.000 0.298 819 F C 2.324 177.995 175.800 -0.216 0.000 1.113 819 F CA 3.232 60.860 58.000 -0.621 0.000 1.214 819 F CB 0.239 39.128 39.000 -0.186 0.000 0.978 819 F HN -0.406 7.933 8.300 0.066 0.000 0.474 820 R N -1.676 118.673 120.500 -0.250 0.000 2.148 820 R HA -0.255 nan 4.340 nan 0.000 0.227 820 R C 1.435 177.626 176.300 -0.181 0.000 1.103 820 R CA 1.975 57.924 56.100 -0.252 0.000 0.983 820 R CB -0.850 29.428 30.300 -0.036 0.000 0.874 820 R HN -0.087 8.220 8.270 0.061 0.000 0.451 821 A N -2.267 120.483 122.820 -0.117 0.000 2.178 821 A HA -0.019 nan 4.320 nan 0.000 0.211 821 A C -0.147 177.401 177.584 -0.060 0.000 1.157 821 A CA -0.119 51.880 52.037 -0.063 0.000 0.780 821 A CB 0.340 19.331 19.000 -0.016 0.000 0.828 821 A HN -0.419 7.645 8.150 -0.103 0.024 0.476 822 D N 0.286 120.628 120.400 -0.096 0.000 2.417 822 D HA 0.157 nan 4.640 nan 0.000 0.250 822 D C -1.283 174.996 176.300 -0.035 0.000 1.166 822 D CA -2.100 51.887 54.000 -0.021 0.000 0.881 822 D CB 0.816 41.646 40.800 0.050 0.000 1.164 822 D HN -0.673 7.437 8.370 -0.188 0.148 0.467 823 P HA -0.282 nan 4.420 nan 0.000 0.215 823 P C 1.221 178.521 177.300 -0.000 0.000 1.153 823 P CA 2.275 65.373 63.100 -0.004 0.000 0.853 823 P CB 0.389 32.095 31.700 0.009 0.000 0.788 824 E N -2.589 117.624 120.200 0.021 0.000 2.110 824 E HA -0.313 nan 4.350 nan 0.000 0.193 824 E C 2.445 179.058 176.600 0.022 0.000 0.988 824 E CA 3.167 59.586 56.400 0.033 0.000 0.804 824 E CB -0.058 29.679 29.700 0.060 0.000 0.745 824 E HN -0.245 8.342 8.360 0.035 -0.206 0.458 825 V N 0.306 120.206 119.914 -0.023 0.000 2.379 825 V HA -0.356 nan 4.120 nan 0.000 0.245 825 V C 2.062 178.095 176.094 -0.101 0.000 1.044 825 V CA 3.606 65.841 62.300 -0.108 0.000 1.036 825 V CB -0.482 31.099 31.823 -0.402 0.000 0.664 825 V HN -0.562 7.635 8.190 -0.023 -0.021 0.453 826 Q N -1.300 118.445 119.800 -0.091 0.000 2.124 826 Q HA -0.419 nan 4.340 nan 0.000 0.202 826 Q C 2.239 178.230 176.000 -0.015 0.000 0.977 826 Q CA 3.671 59.439 55.803 -0.057 0.000 0.850 826 Q CB -0.336 28.374 28.738 -0.047 0.000 0.901 826 Q HN -0.074 8.066 8.270 -0.091 0.075 0.429 827 E N 0.015 120.213 120.200 -0.003 0.000 2.047 827 E HA -0.310 nan 4.350 nan 0.000 0.191 827 E C 1.935 178.553 176.600 0.029 0.000 0.987 827 E CA 2.840 59.248 56.400 0.014 0.000 0.799 827 E CB 0.017 29.727 29.700 0.016 0.000 0.752 827 E HN -0.305 8.035 8.360 -0.009 0.013 0.449 828 A N -0.039 122.805 122.820 0.041 0.000 1.933 828 A HA -0.240 nan 4.320 nan 0.000 0.218 828 A C 2.364 180.001 177.584 0.088 0.000 1.175 828 A CA 2.988 55.069 52.037 0.073 0.000 0.628 828 A CB -0.757 18.304 19.000 0.103 0.000 0.814 828 A HN -0.272 7.830 8.150 0.031 0.068 0.444 829 L N -2.686 118.578 121.223 0.067 0.000 2.046 829 L HA -0.473 nan 4.340 nan 0.000 0.208 829 L C 2.360 179.273 176.870 0.071 0.000 1.077 829 L CA 3.109 57.996 54.840 0.079 0.000 0.747 829 L CB -0.521 41.561 42.059 0.039 0.000 0.896 829 L HN 0.110 8.360 8.230 0.034 0.000 0.432 830 R N -1.666 118.862 120.500 0.046 0.000 2.081 830 R HA -0.362 nan 4.340 nan 0.000 0.235 830 R C 2.780 179.106 176.300 0.043 0.000 1.131 830 R CA 3.397 59.520 56.100 0.039 0.000 0.960 830 R CB -0.317 29.998 30.300 0.025 0.000 0.856 830 R HN -0.362 7.928 8.270 0.034 0.000 0.436 831 A N -0.253 122.594 122.820 0.044 0.000 1.978 831 A HA -0.181 nan 4.320 nan 0.000 0.220 831 A C 1.527 179.131 177.584 0.034 0.000 1.170 831 A CA 2.934 54.992 52.037 0.034 0.000 0.636 831 A CB -0.716 18.306 19.000 0.036 0.000 0.810 831 A HN 0.264 8.442 8.150 0.046 0.000 0.448 832 S N -3.372 112.378 115.700 0.083 0.000 2.605 832 S HA 0.054 nan 4.470 nan 0.000 0.217 832 S C -0.486 174.200 174.600 0.142 0.000 0.958 832 S CA 0.049 58.322 58.200 0.122 0.000 0.919 832 S CB 0.054 63.465 63.200 0.351 0.000 0.780 832 S HN -0.401 7.856 8.310 0.104 0.115 0.507 833 R N -2.529 118.024 120.500 0.087 0.000 3.531 833 R HA -0.391 nan 4.340 nan 0.000 0.280 833 R C 0.468 176.819 176.300 0.085 0.000 1.130 833 R CA 0.925 57.068 56.100 0.072 0.000 0.757 833 R CB -2.911 27.422 30.300 0.054 0.000 1.218 833 R HN -0.310 7.796 8.270 0.070 0.205 0.454 834 L N -1.977 119.302 121.223 0.092 0.000 2.201 834 L HA -0.358 nan 4.340 nan 0.000 0.212 834 L C 0.832 177.728 176.870 0.044 0.000 1.105 834 L CA 3.773 58.654 54.840 0.069 0.000 0.775 834 L CB -0.317 41.785 42.059 0.070 0.000 0.913 834 L HN -0.235 8.027 8.230 0.103 0.030 0.440 835 D N -1.421 119.004 120.400 0.041 0.000 2.097 835 D HA -0.330 nan 4.640 nan 0.000 0.195 835 D C 2.228 178.545 176.300 0.029 0.000 0.989 835 D CA 2.881 56.899 54.000 0.030 0.000 0.827 835 D CB -1.240 39.576 40.800 0.027 0.000 0.966 835 D HN 0.115 8.505 8.370 0.046 0.008 0.456 836 E N 0.305 120.525 120.200 0.033 0.000 2.268 836 E HA -0.232 nan 4.350 nan 0.000 0.195 836 E C 1.931 178.547 176.600 0.026 0.000 0.995 836 E CA 1.954 58.371 56.400 0.029 0.000 0.836 836 E CB -0.532 29.188 29.700 0.033 0.000 0.763 836 E HN -0.105 8.278 8.360 0.038 0.000 0.491 837 L N -1.642 119.598 121.223 0.028 0.000 2.131 837 L HA -0.245 nan 4.340 nan 0.000 0.210 837 L C 0.418 177.295 176.870 0.012 0.000 1.092 837 L CA 2.091 56.942 54.840 0.017 0.000 0.759 837 L CB -0.187 41.881 42.059 0.015 0.000 0.903 837 L HN -0.627 7.601 8.230 0.036 0.024 0.435 838 A N -3.043 119.787 122.820 0.017 0.000 2.119 838 A HA -0.071 nan 4.320 nan 0.000 0.216 838 A C 0.074 177.670 177.584 0.020 0.000 1.152 838 A CA 0.673 52.722 52.037 0.019 0.000 0.708 838 A CB 0.189 19.202 19.000 0.021 0.000 0.805 838 A HN -0.686 7.349 8.150 0.021 0.127 0.460 839 Q N -0.114 119.697 119.800 0.018 0.000 2.313 839 Q HA 0.104 nan 4.340 nan 0.000 0.266 839 Q C -2.230 173.778 176.000 0.013 0.000 0.989 839 Q CA -2.018 53.794 55.803 0.016 0.000 0.890 839 Q CB -0.297 28.450 28.738 0.015 0.000 1.200 839 Q HN -0.617 7.519 8.270 0.018 0.145 0.396 840 P HA -0.049 nan 4.420 nan 0.000 0.264 840 P C -0.094 177.209 177.300 0.004 0.000 1.183 840 P CA 0.057 63.163 63.100 0.011 0.000 0.763 840 P CB 0.643 32.349 31.700 0.012 0.000 0.807 841 T N 3.434 117.987 114.554 -0.002 0.000 2.746 841 T HA -0.152 nan 4.350 nan 0.000 0.267 841 T C 0.523 175.215 174.700 -0.014 0.000 1.039 841 T CA 1.451 63.544 62.100 -0.012 0.000 1.142 841 T CB 0.046 68.902 68.868 -0.019 0.000 0.866 841 T HN 0.189 8.430 8.240 0.001 0.000 0.444 842 A N 0.065 122.879 122.820 -0.010 0.000 3.307 842 A HA 0.443 nan 4.320 nan 0.000 0.289 842 A C -0.750 176.831 177.584 -0.005 0.000 1.138 842 A CA -0.187 51.844 52.037 -0.011 0.000 0.860 842 A CB 0.220 19.209 19.000 -0.019 0.000 1.318 842 A HN -0.286 7.844 8.150 -0.006 0.016 0.551 843 A N 1.096 123.916 122.820 -0.001 0.000 2.015 843 A HA -0.245 nan 4.320 nan 0.000 0.219 843 A C -0.467 177.117 177.584 -0.000 0.000 1.163 843 A CA 2.407 54.445 52.037 0.002 0.000 0.646 843 A CB -0.458 18.544 19.000 0.004 0.000 0.806 843 A HN 0.749 8.899 8.150 0.000 0.000 0.448 844 D N -3.130 117.269 120.400 -0.001 0.000 2.371 844 D HA -0.067 nan 4.640 nan 0.000 0.234 844 D C 0.029 176.327 176.300 -0.004 0.000 1.049 844 D CA -0.408 53.591 54.000 -0.002 0.000 0.907 844 D CB -0.598 40.201 40.800 -0.001 0.000 0.891 844 D HN -0.036 8.334 8.370 -0.001 0.000 0.531 845 G N -1.138 107.658 108.800 -0.006 0.000 2.756 845 G HA2 -0.370 nan 3.960 nan 0.000 0.678 845 G HA3 -0.370 nan 3.960 nan 0.000 0.678 845 G C -0.271 174.621 174.900 -0.014 0.000 1.349 845 G CA -0.620 44.475 45.100 -0.009 0.000 0.847 845 G HN -0.699 7.407 8.290 -0.006 0.180 0.548 846 V N 1.198 121.102 119.914 -0.016 0.000 2.427 846 V HA -0.265 nan 4.120 nan 0.000 0.248 846 V C 1.181 177.262 176.094 -0.022 0.000 1.051 846 V CA 2.861 65.147 62.300 -0.023 0.000 1.048 846 V CB -0.115 31.693 31.823 -0.025 0.000 0.666 846 V HN 0.354 8.536 8.190 -0.014 0.000 0.456 847 Q N -1.267 118.524 119.800 -0.016 0.000 2.084 847 Q HA -0.309 nan 4.340 nan 0.000 0.202 847 Q C 2.300 178.294 176.000 -0.010 0.000 0.978 847 Q CA 3.381 59.176 55.803 -0.013 0.000 0.844 847 Q CB -1.093 27.640 28.738 -0.009 0.000 0.898 847 Q HN 0.336 8.597 8.270 -0.014 0.000 0.426 848 E N -0.974 119.221 120.200 -0.008 0.000 2.106 848 E HA -0.273 nan 4.350 nan 0.000 0.192 848 E C 2.455 179.051 176.600 -0.006 0.000 0.984 848 E CA 2.358 58.756 56.400 -0.004 0.000 0.806 848 E CB -0.613 29.086 29.700 -0.002 0.000 0.750 848 E HN -0.353 8.002 8.360 -0.009 0.000 0.458 849 L N -0.351 120.864 121.223 -0.015 0.000 2.046 849 L HA -0.252 nan 4.340 nan 0.000 0.208 849 L C 2.611 179.467 176.870 -0.024 0.000 1.077 849 L CA 2.862 57.688 54.840 -0.022 0.000 0.747 849 L CB -0.065 41.973 42.059 -0.035 0.000 0.896 849 L HN -0.642 7.578 8.230 -0.016 0.000 0.432 850 L N -2.936 118.270 121.223 -0.029 0.000 2.141 850 L HA -0.303 nan 4.340 nan 0.000 0.209 850 L C 0.973 177.839 176.870 -0.006 0.000 1.094 850 L CA 2.410 57.231 54.840 -0.032 0.000 0.763 850 L CB -0.238 41.799 42.059 -0.037 0.000 0.908 850 L HN -0.167 8.046 8.230 -0.028 0.000 0.437 851 A N -4.912 117.908 122.820 0.001 0.000 2.206 851 A HA 0.019 nan 4.320 nan 0.000 0.211 851 A C -0.910 176.688 177.584 0.023 0.000 1.158 851 A CA 0.092 52.137 52.037 0.012 0.000 0.761 851 A CB 0.448 19.454 19.000 0.009 0.000 0.801 851 A HN -0.656 7.388 8.150 -0.004 0.103 0.473 852 D N -1.405 119.009 120.400 0.024 0.000 2.380 852 D HA 0.056 nan 4.640 nan 0.000 0.230 852 D C 0.748 177.085 176.300 0.062 0.000 1.154 852 D CA -0.981 53.040 54.000 0.035 0.000 0.859 852 D CB 0.485 41.299 40.800 0.023 0.000 1.045 852 D HN -0.731 7.456 8.370 0.013 0.191 0.495 853 R N 5.646 126.187 120.500 0.068 0.000 2.148 853 R HA -0.233 nan 4.340 nan 0.000 0.227 853 R C 1.772 178.137 176.300 0.108 0.000 1.103 853 R CA 2.728 58.882 56.100 0.091 0.000 0.983 853 R CB -0.089 30.252 30.300 0.069 0.000 0.874 853 R HN 0.181 8.484 8.270 0.054 0.000 0.451 854 T N -5.065 109.548 114.554 0.098 0.000 3.007 854 T HA -0.046 nan 4.350 nan 0.000 0.270 854 T C 0.547 175.347 174.700 0.168 0.000 1.107 854 T CA 2.487 64.669 62.100 0.135 0.000 1.118 854 T CB -0.612 68.323 68.868 0.111 0.000 0.889 854 T HN -0.268 8.222 8.240 0.076 -0.204 0.506 855 A N -0.663 122.212 122.820 0.091 0.000 2.067 855 A HA -0.049 nan 4.320 nan 0.000 0.217 855 A C -0.446 177.202 177.584 0.107 0.000 1.156 855 A CA 2.035 54.073 52.037 0.003 0.000 0.683 855 A CB 0.330 19.325 19.000 -0.009 0.000 0.808 855 A HN -0.246 7.809 8.150 0.085 0.145 0.455 856 F N -2.450 117.508 119.950 0.012 0.000 1.793 856 F HA 0.030 nan 4.527 nan 0.000 0.236 856 F C 1.208 177.065 175.800 0.094 0.000 1.208 856 F CA 1.149 59.172 58.000 0.039 0.000 1.311 856 F CB 1.344 40.346 39.000 0.003 0.000 1.820 856 F HN -0.487 7.816 8.300 0.237 0.140 0.373 857 E N 0.722 120.964 120.200 0.071 0.000 2.150 857 E HA -0.241 nan 4.350 nan 0.000 0.193 857 E C 0.769 177.349 176.600 -0.033 0.000 0.985 857 E CA 2.346 58.704 56.400 -0.069 0.000 0.814 857 E CB -0.451 29.281 29.700 0.053 0.000 0.752 857 E HN 0.392 8.915 8.360 0.271 0.000 0.466 858 D N -1.260 119.167 120.400 0.045 0.000 2.402 858 D HA 0.155 nan 4.640 nan 0.000 0.216 858 D C -1.332 175.021 176.300 0.088 0.000 1.128 858 D CA -0.143 53.882 54.000 0.042 0.000 0.833 858 D CB 0.414 41.244 40.800 0.049 0.000 0.971 858 D HN -0.117 8.308 8.370 0.092 0.000 0.503 859 F N 2.161 122.080 119.950 -0.051 0.000 2.495 859 F HA -0.136 nan 4.527 nan 0.000 0.365 859 F C -0.397 175.373 175.800 -0.049 0.000 1.090 859 F CA 0.670 58.651 58.000 -0.032 0.000 1.235 859 F CB 1.031 40.025 39.000 -0.010 0.000 1.119 859 F HN -0.880 7.355 8.300 0.180 0.173 0.562 860 D N 9.311 129.310 120.400 -0.668 0.000 2.422 860 D HA 0.042 nan 4.640 nan 0.000 0.227 860 D C 0.537 176.369 176.300 -0.780 0.000 1.190 860 D CA -0.841 52.842 54.000 -0.528 0.000 0.905 860 D CB 0.121 40.706 40.800 -0.358 0.000 1.034 860 D HN 0.105 8.015 8.370 -0.768 0.000 0.507 861 V N 4.986 124.623 119.914 -0.462 0.000 2.295 861 V HA -0.372 nan 4.120 nan 0.000 0.246 861 V C 1.377 177.368 176.094 -0.171 0.000 1.049 861 V CA 3.371 65.527 62.300 -0.240 0.000 1.024 861 V CB 0.090 31.894 31.823 -0.032 0.000 0.648 861 V HN 0.038 8.051 8.190 -0.296 0.000 0.447 862 D N -1.498 118.812 120.400 -0.151 0.000 2.149 862 D HA -0.206 nan 4.640 nan 0.000 0.201 862 D C 1.855 178.085 176.300 -0.117 0.000 0.972 862 D CA 3.365 57.303 54.000 -0.104 0.000 0.835 862 D CB -0.279 40.471 40.800 -0.083 0.000 0.966 862 D HN -0.091 8.182 8.370 -0.161 0.000 0.476 863 A N -0.961 121.762 122.820 -0.162 0.000 1.933 863 A HA -0.163 nan 4.320 nan 0.000 0.218 863 A C 1.257 178.763 177.584 -0.131 0.000 1.175 863 A CA 2.615 54.568 52.037 -0.140 0.000 0.628 863 A CB -0.574 18.331 19.000 -0.159 0.000 0.814 863 A HN -0.494 7.802 8.150 -0.201 -0.266 0.444 864 A N -2.931 119.781 122.820 -0.179 0.000 1.929 864 A HA -0.146 nan 4.320 nan 0.000 0.216 864 A C 2.222 179.788 177.584 -0.029 0.000 1.176 864 A CA 2.200 54.187 52.037 -0.083 0.000 0.628 864 A CB -0.272 18.708 19.000 -0.033 0.000 0.816 864 A HN -0.571 7.409 8.150 -0.283 0.000 0.444 865 A N -0.724 122.075 122.820 -0.036 0.000 1.969 865 A HA -0.210 nan 4.320 nan 0.000 0.218 865 A C 1.395 178.961 177.584 -0.030 0.000 1.169 865 A CA 2.430 54.457 52.037 -0.017 0.000 0.635 865 A CB -0.469 18.522 19.000 -0.015 0.000 0.810 865 A HN -0.073 8.036 8.150 -0.069 0.000 0.445 866 A N -3.286 119.508 122.820 -0.043 0.000 2.206 866 A HA -0.097 nan 4.320 nan 0.000 0.211 866 A C -0.048 177.509 177.584 -0.045 0.000 1.158 866 A CA -0.034 51.978 52.037 -0.042 0.000 0.761 866 A CB 0.306 19.280 19.000 -0.044 0.000 0.801 866 A HN -0.460 7.639 8.150 -0.054 0.019 0.473 867 R N 0.306 120.777 120.500 -0.048 0.000 2.351 867 R HA -0.108 nan 4.340 nan 0.000 0.318 867 R C 0.647 176.898 176.300 -0.081 0.000 1.055 867 R CA -0.255 55.812 56.100 -0.055 0.000 0.968 867 R CB -0.169 30.104 30.300 -0.045 0.000 0.974 867 R HN -0.684 7.405 8.270 -0.043 0.155 0.439 868 G N 4.710 113.456 108.800 -0.089 0.000 2.483 868 G HA2 0.056 nan 3.960 nan 0.000 0.248 868 G HA3 0.056 nan 3.960 nan 0.000 0.248 868 G C 0.332 175.103 174.900 -0.214 0.000 1.248 868 G CA -0.887 44.138 45.100 -0.126 0.000 0.838 868 G HN 0.450 8.698 8.290 -0.070 0.000 0.566 869 M N 2.679 122.053 119.600 -0.377 0.000 2.595 869 M HA 0.002 nan 4.480 nan 0.000 0.248 869 M C 0.983 176.924 176.300 -0.598 0.000 1.119 869 M CA -0.948 53.916 55.300 -0.727 0.000 1.079 869 M CB -0.624 31.037 32.600 -1.564 0.000 1.472 869 M HN 0.545 8.632 8.290 -0.339 0.000 0.501 870 A N -2.814 119.840 122.820 -0.276 0.000 2.799 870 A HA -0.305 nan 4.320 nan 0.000 0.287 870 A C 0.434 178.073 177.584 0.093 0.000 1.484 870 A CA 1.513 53.510 52.037 -0.067 0.000 0.813 870 A CB -2.240 16.747 19.000 -0.021 0.000 1.009 870 A HN 0.183 8.129 8.150 -0.237 0.062 0.545 871 F N -1.507 118.466 119.950 0.038 0.000 2.259 871 F HA -0.166 nan 4.527 nan 0.000 0.298 871 F C 1.400 177.234 175.800 0.057 0.000 1.088 871 F CA 0.740 58.767 58.000 0.044 0.000 1.358 871 F CB -0.691 38.325 39.000 0.026 0.000 1.040 871 F HN 0.019 8.239 8.300 -0.094 0.025 0.505 872 E N -0.578 119.755 120.200 0.221 0.000 2.106 872 E HA -0.241 nan 4.350 nan 0.000 0.192 872 E C 2.742 179.422 176.600 0.133 0.000 0.984 872 E CA 3.485 59.974 56.400 0.148 0.000 0.806 872 E CB -0.984 28.776 29.700 0.100 0.000 0.750 872 E HN 0.174 8.645 8.360 0.186 0.000 0.458 873 R N -0.305 120.271 120.500 0.127 0.000 2.073 873 R HA -0.225 nan 4.340 nan 0.000 0.234 873 R C 2.283 178.682 176.300 0.164 0.000 1.134 873 R CA 3.014 59.186 56.100 0.120 0.000 0.952 873 R CB -0.431 29.928 30.300 0.097 0.000 0.850 873 R HN -0.382 7.961 8.270 0.123 0.000 0.433 874 L N -1.631 119.714 121.223 0.204 0.000 2.042 874 L HA -0.340 nan 4.340 nan 0.000 0.210 874 L C 1.600 178.648 176.870 0.296 0.000 1.076 874 L CA 3.136 58.134 54.840 0.263 0.000 0.749 874 L CB -0.344 41.885 42.059 0.283 0.000 0.893 874 L HN -0.683 7.670 8.230 0.205 0.000 0.432 875 D N -2.052 118.485 120.400 0.229 0.000 2.183 875 D HA -0.277 nan 4.640 nan 0.000 0.203 875 D C 2.133 178.531 176.300 0.163 0.000 0.969 875 D CA 3.268 57.394 54.000 0.209 0.000 0.842 875 D CB 0.107 40.998 40.800 0.152 0.000 0.957 875 D HN -0.155 8.261 8.370 0.208 0.079 0.484 876 Q N 0.097 119.978 119.800 0.136 0.000 2.224 876 Q HA -0.164 nan 4.340 nan 0.000 0.203 876 Q C 2.374 178.441 176.000 0.112 0.000 0.970 876 Q CA 2.176 58.035 55.803 0.093 0.000 0.865 876 Q CB -0.436 28.346 28.738 0.074 0.000 0.922 876 Q HN -0.143 8.212 8.270 0.142 0.000 0.445 877 L N -1.106 120.234 121.223 0.194 0.000 2.056 877 L HA -0.349 nan 4.340 nan 0.000 0.207 877 L C 1.679 178.776 176.870 0.379 0.000 1.078 877 L CA 2.960 57.973 54.840 0.288 0.000 0.749 877 L CB -0.476 41.800 42.059 0.362 0.000 0.901 877 L HN -0.169 8.089 8.230 0.207 0.096 0.433 878 A N -0.947 122.048 122.820 0.292 0.000 1.969 878 A HA -0.286 nan 4.320 nan 0.000 0.218 878 A C 1.901 179.319 177.584 -0.277 0.000 1.169 878 A CA 2.936 54.902 52.037 -0.118 0.000 0.635 878 A CB -0.717 18.172 19.000 -0.184 0.000 0.810 878 A HN -0.165 8.088 8.150 0.319 0.088 0.445 879 M N -1.249 118.269 119.600 -0.137 0.000 2.132 879 M HA -0.331 nan 4.480 nan 0.000 0.263 879 M C 1.465 177.669 176.300 -0.159 0.000 1.065 879 M CA 2.685 57.870 55.300 -0.191 0.000 1.122 879 M CB -0.199 32.349 32.600 -0.086 0.000 1.365 879 M HN -0.037 8.167 8.290 -0.013 0.078 0.411 880 D N -0.138 120.220 120.400 -0.069 0.000 2.117 880 D HA -0.330 nan 4.640 nan 0.000 0.197 880 D C 2.625 178.854 176.300 -0.118 0.000 0.987 880 D CA 3.722 57.670 54.000 -0.086 0.000 0.829 880 D CB -0.753 40.002 40.800 -0.075 0.000 0.961 880 D HN 0.045 8.407 8.370 -0.013 0.000 0.460 881 H N -0.324 118.715 119.070 -0.051 0.000 2.326 881 H HA -0.169 nan 4.556 nan 0.000 0.301 881 H C 2.991 178.218 175.328 -0.169 0.000 1.081 881 H CA 3.516 59.548 56.048 -0.027 0.000 1.334 881 H CB 0.419 30.262 29.762 0.134 0.000 1.385 881 H HN -0.532 7.813 8.280 0.109 0.000 0.504 882 L N 1.208 122.234 121.223 -0.329 0.000 2.012 882 L HA -0.262 nan 4.340 nan 0.000 0.210 882 L C 1.672 178.387 176.870 -0.258 0.000 1.073 882 L CA 3.017 57.547 54.840 -0.517 0.000 0.748 882 L CB -0.096 41.412 42.059 -0.918 0.000 0.891 882 L HN -0.171 7.803 8.230 -0.427 0.000 0.431 883 L N -5.931 115.167 121.223 -0.210 0.000 2.610 883 L HA -0.106 nan 4.340 nan 0.000 0.232 883 L C 0.851 177.668 176.870 -0.089 0.000 1.149 883 L CA 0.266 55.023 54.840 -0.139 0.000 0.872 883 L CB -0.556 41.428 42.059 -0.125 0.000 0.992 883 L HN -0.193 7.899 8.230 -0.230 0.000 0.447 884 G N -1.390 107.367 108.800 -0.071 0.000 2.198 884 G HA2 -0.336 nan 3.960 nan 0.000 0.260 884 G HA3 -0.336 nan 3.960 nan 0.000 0.260 884 G C -0.053 174.813 174.900 -0.056 0.000 1.025 884 G CA 0.504 45.581 45.100 -0.038 0.000 0.769 884 G HN -0.460 7.585 8.290 -0.077 0.198 0.507 885 A N -0.970 121.799 122.820 -0.085 0.000 2.476 885 A HA 0.088 nan 4.320 nan 0.000 0.263 885 A C -1.444 176.071 177.584 -0.114 0.000 1.342 885 A CA -0.294 51.695 52.037 -0.080 0.000 0.926 885 A CB 0.695 19.653 19.000 -0.071 0.000 1.019 885 A HN 0.089 8.143 8.150 -0.098 0.036 0.515 886 R N 0.000 120.404 120.500 -0.160 0.000 2.786 886 R HA 0.000 nan 4.340 nan 0.000 0.208 886 R CA 0.000 55.962 56.100 -0.229 0.000 0.921 886 R CB 0.000 30.100 30.300 -0.334 0.000 0.687 886 R HN 0.000 8.055 8.270 -0.135 0.134 0.535