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 1xyc_1_B DATA FIRST_RESID 501 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.308 174.600 -0.487 0.000 1.055 501 S CA 0.000 57.958 58.200 -0.404 0.000 1.107 501 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 502 Y N 1.405 121.743 120.300 0.063 0.000 2.602 502 Y HA 0.534 5.083 4.550 -0.002 0.000 0.373 502 Y C 0.435 176.396 175.900 0.101 0.000 0.960 502 Y CA -0.543 57.611 58.100 0.090 0.000 1.281 502 Y CB 0.583 39.094 38.460 0.085 0.000 1.308 502 Y HN 0.463 nan 8.280 nan 0.000 0.595 503 Q N 3.726 123.631 119.800 0.174 0.000 2.274 503 Q HA 0.279 4.617 4.340 -0.003 0.000 0.256 503 Q C -2.511 173.603 176.000 0.191 0.000 0.927 503 Q CA -1.892 54.002 55.803 0.152 0.000 0.939 503 Q CB 1.607 30.399 28.738 0.089 0.000 1.201 503 Q HN 0.239 nan 8.270 nan 0.000 0.426 504 P HA 0.113 nan 4.420 nan 0.000 0.275 504 P C -0.734 176.693 177.300 0.211 0.000 1.227 504 P CA -0.041 63.246 63.100 0.312 0.000 0.781 504 P CB 0.828 32.770 31.700 0.402 0.000 0.906 505 T N -1.717 112.941 114.554 0.174 0.000 2.906 505 T HA 0.438 4.787 4.350 -0.003 0.000 0.295 505 T C -2.070 172.685 174.700 0.091 0.000 1.075 505 T CA -2.168 59.997 62.100 0.108 0.000 1.005 505 T CB 1.624 70.528 68.868 0.060 0.000 1.136 505 T HN 0.110 nan 8.240 nan 0.000 0.498 506 P HA -0.106 nan 4.420 nan 0.000 0.222 506 P C 1.011 178.279 177.300 -0.055 0.000 1.142 506 P CA 0.955 64.133 63.100 0.130 0.000 0.788 506 P CB 0.240 32.064 31.700 0.207 0.000 0.767 507 E N -0.098 120.053 120.200 -0.081 0.000 2.268 507 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 507 E C 0.974 177.411 176.600 -0.273 0.000 0.995 507 E CA 0.585 56.888 56.400 -0.160 0.000 0.836 507 E CB -0.137 29.509 29.700 -0.091 0.000 0.763 507 E HN 0.225 nan 8.360 nan 0.000 0.491 508 D N 0.208 120.417 120.400 -0.320 0.000 2.363 508 D HA -0.041 4.597 4.640 -0.003 0.000 0.226 508 D C 0.179 175.964 176.300 -0.859 0.000 1.020 508 D CA 0.285 53.916 54.000 -0.615 0.000 0.892 508 D CB 0.074 40.433 40.800 -0.736 0.000 0.900 508 D HN 0.012 nan 8.370 nan 0.000 0.531 509 R N -0.768 119.365 120.500 -0.611 0.000 3.627 509 R HA -0.199 4.139 4.340 -0.003 0.000 0.281 509 R C -0.668 175.464 176.300 -0.280 0.000 1.140 509 R CA 0.212 55.994 56.100 -0.530 0.000 0.761 509 R CB -2.590 27.413 30.300 -0.496 0.000 1.181 509 R HN 0.053 nan 8.270 nan 0.000 0.472 510 F N 0.450 120.367 119.950 -0.055 0.000 2.472 510 F HA 0.260 4.785 4.527 -0.002 0.000 0.364 510 F C 1.537 177.378 175.800 0.068 0.000 1.090 510 F CA -0.014 57.961 58.000 -0.042 0.000 1.188 510 F CB 0.672 39.759 39.000 0.144 0.000 1.105 510 F HN 0.078 nan 8.300 nan 0.000 0.536 511 T N 0.402 115.019 114.554 0.106 0.000 2.916 511 T HA 0.829 5.177 4.350 -0.003 0.000 0.292 511 T C -1.030 173.654 174.700 -0.026 0.000 1.055 511 T CA -0.809 61.416 62.100 0.207 0.000 1.009 511 T CB 1.801 70.838 68.868 0.280 0.000 1.118 511 T HN 0.158 nan 8.240 nan 0.000 0.497 512 F N -0.380 119.693 119.950 0.206 0.000 2.578 512 F HA 0.656 5.181 4.527 -0.003 0.000 0.311 512 F C 0.803 176.583 175.800 -0.033 0.000 1.094 512 F CA -0.820 57.202 58.000 0.036 0.000 0.923 512 F CB 2.221 41.303 39.000 0.137 0.000 1.230 512 F HN 1.046 nan 8.300 nan 0.000 0.450 513 G N 2.129 110.777 108.800 -0.253 0.000 2.467 513 G HA2 0.362 4.320 3.960 -0.003 0.000 0.257 513 G HA3 0.362 4.320 3.960 -0.003 0.000 0.257 513 G C 0.774 175.479 174.900 -0.324 0.000 1.227 513 G CA -0.523 44.111 45.100 -0.776 0.000 0.835 513 G HN 0.811 nan 8.290 nan 0.000 0.556 514 L N 0.530 121.819 121.223 0.110 0.000 2.191 514 L HA -0.069 4.270 4.340 -0.003 0.000 0.212 514 L C 2.449 179.489 176.870 0.284 0.000 1.103 514 L CA 1.273 56.272 54.840 0.266 0.000 0.769 514 L CB -0.239 42.042 42.059 0.371 0.000 0.908 514 L HN 0.939 nan 8.230 nan 0.000 0.438 515 W N -0.364 121.094 121.300 0.265 0.000 2.800 515 W HA -0.022 4.636 4.660 -0.004 0.000 0.249 515 W C 2.204 178.811 176.519 0.146 0.000 1.294 515 W CA 0.778 58.257 57.345 0.223 0.000 1.402 515 W CB -1.162 28.465 29.460 0.278 0.000 1.126 515 W HN 0.038 nan 8.180 nan 0.000 0.652 516 T N -0.243 114.147 114.554 -0.272 0.000 2.739 516 T HA -0.182 4.166 4.350 -0.003 0.000 0.246 516 T C 1.843 176.384 174.700 -0.265 0.000 1.058 516 T CA 2.123 64.021 62.100 -0.336 0.000 1.184 516 T CB -1.199 67.474 68.868 -0.326 0.000 0.887 516 T HN 0.277 nan 8.240 nan 0.000 0.408 517 V N 0.122 119.924 119.914 -0.187 0.000 2.913 517 V HA 0.296 4.414 4.120 -0.003 0.000 0.260 517 V C 2.542 178.529 176.094 -0.178 0.000 1.098 517 V CA 1.322 63.465 62.300 -0.261 0.000 1.121 517 V CB -1.629 29.993 31.823 -0.335 0.000 0.714 517 V HN 0.649 nan 8.190 nan 0.000 0.487 518 G N -1.187 107.606 108.800 -0.012 0.000 2.985 518 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.209 518 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.209 518 G C 0.230 175.212 174.900 0.136 0.000 1.165 518 G CA -0.407 44.733 45.100 0.066 0.000 0.776 518 G HN 0.631 nan 8.290 nan 0.000 0.541 519 W N 1.505 122.774 121.300 -0.051 0.000 2.251 519 W HA 0.292 4.950 4.660 -0.004 0.000 0.327 519 W C 1.101 177.591 176.519 -0.048 0.000 1.361 519 W CA -0.392 56.939 57.345 -0.022 0.000 1.234 519 W CB 0.751 30.184 29.460 -0.044 0.000 1.212 519 W HN 0.124 nan 8.180 nan 0.000 0.557 520 Q N 3.756 123.263 119.800 -0.489 0.000 2.424 520 Q HA 0.145 4.483 4.340 -0.003 0.000 0.204 520 Q C 1.538 177.052 176.000 -0.810 0.000 0.933 520 Q CA 0.824 56.329 55.803 -0.497 0.000 0.929 520 Q CB 0.312 28.880 28.738 -0.283 0.000 1.037 520 Q HN 0.993 nan 8.270 nan 0.000 0.511 521 G N 1.756 109.527 108.800 -1.716 0.000 2.163 521 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.213 521 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.213 521 G C 0.037 174.499 174.900 -0.730 0.000 0.991 521 G CA -0.101 44.067 45.100 -1.553 0.000 0.653 521 G HN 0.225 nan 8.290 nan 0.000 0.518 522 R N 1.298 121.501 120.500 -0.495 0.000 2.370 522 R HA 0.496 4.834 4.340 -0.003 0.000 0.309 522 R C 0.296 176.680 176.300 0.141 0.000 1.059 522 R CA 0.572 56.608 56.100 -0.108 0.000 0.981 522 R CB 0.314 30.580 30.300 -0.056 0.000 0.972 522 R HN 0.467 nan 8.270 nan 0.000 0.437 523 D N 4.001 124.484 120.400 0.138 0.000 2.687 523 D HA 0.337 4.975 4.640 -0.003 0.000 0.264 523 D C -1.805 174.538 176.300 0.072 0.000 1.091 523 D CA -1.671 52.453 54.000 0.207 0.000 1.123 523 D CB 0.611 41.574 40.800 0.271 0.000 1.407 523 D HN 0.291 nan 8.370 nan 0.000 0.591 524 P HA -0.093 nan 4.420 nan 0.000 0.217 524 P C 0.447 177.482 177.300 -0.441 0.000 1.148 524 P CA 1.187 64.142 63.100 -0.242 0.000 0.828 524 P CB -0.023 31.496 31.700 -0.303 0.000 0.783 525 F N -0.496 119.445 119.950 -0.016 0.000 2.708 525 F HA 0.524 5.051 4.527 0.001 0.000 0.300 525 F C 1.255 177.045 175.800 -0.018 0.000 1.118 525 F CA -0.167 57.819 58.000 -0.022 0.000 1.307 525 F CB 0.799 39.777 39.000 -0.037 0.000 0.986 525 F HN -0.071 nan 8.300 nan 0.000 0.522 526 G N -0.785 108.071 108.800 0.093 0.000 2.667 526 G HA2 0.355 4.314 3.960 -0.003 0.000 0.294 526 G HA3 0.355 4.314 3.960 -0.003 0.000 0.294 526 G C -1.743 173.159 174.900 0.002 0.000 1.467 526 G CA -0.745 44.386 45.100 0.051 0.000 0.852 526 G HN -0.206 nan 8.290 nan 0.000 0.521 527 D N 0.080 120.469 120.400 -0.019 0.000 2.411 527 D HA 0.544 5.182 4.640 -0.003 0.000 0.251 527 D C 0.975 177.219 176.300 -0.093 0.000 1.201 527 D CA 0.256 54.227 54.000 -0.047 0.000 0.996 527 D CB 1.352 42.128 40.800 -0.039 0.000 1.101 527 D HN 0.643 nan 8.370 nan 0.000 0.504 528 A N -0.112 122.638 122.820 -0.117 0.000 2.511 528 A HA 0.254 4.572 4.320 -0.003 0.000 0.242 528 A C 1.108 178.600 177.584 -0.154 0.000 1.069 528 A CA 0.295 52.224 52.037 -0.180 0.000 0.763 528 A CB -0.109 18.798 19.000 -0.155 0.000 1.001 528 A HN 0.595 nan 8.150 nan 0.000 0.498 529 T N -0.085 114.348 114.554 -0.201 0.000 3.023 529 T HA 0.301 4.649 4.350 -0.003 0.000 0.253 529 T C 0.641 175.258 174.700 -0.139 0.000 1.038 529 T CA 0.024 62.036 62.100 -0.147 0.000 0.962 529 T CB 0.022 68.804 68.868 -0.143 0.000 1.018 529 T HN 0.657 nan 8.240 nan 0.000 0.521 530 R N 1.672 122.069 120.500 -0.172 0.000 2.795 530 R HA 0.536 4.875 4.340 -0.003 0.000 0.275 530 R C -2.950 173.285 176.300 -0.109 0.000 0.981 530 R CA -2.352 53.666 56.100 -0.136 0.000 0.917 530 R CB 1.723 31.924 30.300 -0.165 0.000 1.202 530 R HN 0.143 nan 8.270 nan 0.000 0.469 531 P HA 0.086 nan 4.420 nan 0.000 0.274 531 P C -0.745 176.537 177.300 -0.029 0.000 1.231 531 P CA -0.271 62.806 63.100 -0.038 0.000 0.790 531 P CB 0.782 32.474 31.700 -0.014 0.000 0.951 532 A N 3.183 125.999 122.820 -0.007 0.000 2.498 532 A HA 0.231 4.549 4.320 -0.003 0.000 0.239 532 A C 0.354 177.963 177.584 0.042 0.000 1.068 532 A CA -0.149 51.899 52.037 0.018 0.000 0.766 532 A CB -0.521 18.499 19.000 0.034 0.000 1.003 532 A HN 0.564 nan 8.150 nan 0.000 0.497 533 L N 1.600 122.860 121.223 0.062 0.000 2.325 533 L HA 0.248 4.586 4.340 -0.003 0.000 0.279 533 L C 0.118 177.059 176.870 0.118 0.000 1.054 533 L CA -0.774 54.124 54.840 0.098 0.000 0.804 533 L CB 1.354 43.484 42.059 0.118 0.000 1.200 533 L HN 0.799 nan 8.230 nan 0.000 0.436 534 D N 3.987 124.463 120.400 0.128 0.000 2.390 534 D HA 0.102 4.740 4.640 -0.003 0.000 0.249 534 D C -1.727 174.672 176.300 0.165 0.000 1.144 534 D CA -1.776 52.305 54.000 0.134 0.000 0.880 534 D CB 1.614 42.487 40.800 0.120 0.000 1.182 534 D HN 0.160 nan 8.370 nan 0.000 0.451 535 P HA -0.189 nan 4.420 nan 0.000 0.217 535 P C 1.464 178.924 177.300 0.266 0.000 1.151 535 P CA 0.677 63.916 63.100 0.231 0.000 0.849 535 P CB 0.266 32.084 31.700 0.197 0.000 0.787 536 V N 0.730 120.773 119.914 0.215 0.000 2.358 536 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 536 V C 2.530 178.690 176.094 0.111 0.000 1.047 536 V CA 2.270 64.663 62.300 0.155 0.000 1.035 536 V CB -1.366 30.529 31.823 0.120 0.000 0.658 536 V HN 0.327 nan 8.190 nan 0.000 0.452 537 E N -0.369 119.902 120.200 0.119 0.000 2.208 537 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 537 E C 1.948 178.615 176.600 0.113 0.000 0.988 537 E CA 1.620 58.077 56.400 0.095 0.000 0.828 537 E CB -0.467 29.301 29.700 0.114 0.000 0.763 537 E HN 0.515 nan 8.360 nan 0.000 0.478 538 T N 0.912 115.587 114.554 0.203 0.000 2.777 538 T HA -0.082 4.267 4.350 -0.003 0.000 0.266 538 T C 1.994 176.786 174.700 0.154 0.000 1.040 538 T CA 1.264 63.532 62.100 0.280 0.000 1.141 538 T CB -0.152 68.901 68.868 0.307 0.000 0.868 538 T HN 0.039 nan 8.240 nan 0.000 0.444 539 V N 2.600 122.596 119.914 0.136 0.000 2.407 539 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 539 V C 2.742 178.832 176.094 -0.006 0.000 1.055 539 V CA 1.775 64.120 62.300 0.074 0.000 1.049 539 V CB -0.718 31.124 31.823 0.031 0.000 0.662 539 V HN 0.644 nan 8.190 nan 0.000 0.455 540 Q N -0.692 119.088 119.800 -0.034 0.000 2.212 540 Q HA -0.115 4.224 4.340 -0.003 0.000 0.199 540 Q C 2.288 178.188 176.000 -0.167 0.000 0.950 540 Q CA 0.714 56.468 55.803 -0.082 0.000 0.863 540 Q CB -0.328 28.368 28.738 -0.070 0.000 0.944 540 Q HN 0.344 nan 8.270 nan 0.000 0.465 541 R N 1.379 121.709 120.500 -0.284 0.000 2.075 541 R HA 0.060 4.398 4.340 -0.003 0.000 0.232 541 R C 2.251 178.249 176.300 -0.504 0.000 1.126 541 R CA 1.110 56.857 56.100 -0.588 0.000 0.963 541 R CB -0.657 28.959 30.300 -1.139 0.000 0.858 541 R HN 0.274 nan 8.270 nan 0.000 0.435 542 L N -0.559 120.481 121.223 -0.304 0.000 2.093 542 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 542 L C 2.325 179.165 176.870 -0.050 0.000 1.085 542 L CA 1.325 56.083 54.840 -0.137 0.000 0.755 542 L CB -0.603 41.455 42.059 -0.001 0.000 0.904 542 L HN 0.222 nan 8.230 nan 0.000 0.435 543 A N 0.030 122.824 122.820 -0.043 0.000 1.933 543 A HA -0.231 4.088 4.320 -0.003 0.000 0.218 543 A C 2.134 179.703 177.584 -0.025 0.000 1.175 543 A CA 1.694 53.724 52.037 -0.011 0.000 0.628 543 A CB -0.407 18.577 19.000 -0.028 0.000 0.814 543 A HN 0.451 nan 8.150 nan 0.000 0.444 544 E N -0.828 119.323 120.200 -0.082 0.000 2.150 544 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 544 E C 1.477 178.040 176.600 -0.062 0.000 0.985 544 E CA 0.714 57.063 56.400 -0.084 0.000 0.814 544 E CB -0.129 29.487 29.700 -0.141 0.000 0.752 544 E HN 0.405 nan 8.360 nan 0.000 0.466 545 L N -0.838 120.341 121.223 -0.074 0.000 2.376 545 L HA 0.065 4.403 4.340 -0.003 0.000 0.219 545 L C 1.561 178.468 176.870 0.062 0.000 1.133 545 L CA 1.607 56.433 54.840 -0.025 0.000 0.816 545 L CB -0.154 41.873 42.059 -0.053 0.000 0.933 545 L HN 0.301 nan 8.230 nan 0.000 0.449 546 G N -2.239 106.615 108.800 0.089 0.000 2.168 546 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.197 546 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.197 546 G C 0.525 175.572 174.900 0.246 0.000 0.997 546 G CA 0.000 45.191 45.100 0.152 0.000 0.658 546 G HN 0.622 nan 8.290 nan 0.000 0.513 547 A N -0.257 122.719 122.820 0.261 0.000 2.386 547 A HA 0.628 4.946 4.320 -0.003 0.000 0.246 547 A C 1.023 178.796 177.584 0.316 0.000 1.089 547 A CA 0.946 53.216 52.037 0.389 0.000 0.790 547 A CB 0.250 19.507 19.000 0.429 0.000 1.042 547 A HN 0.720 nan 8.150 nan 0.000 0.497 548 H N 0.221 119.425 119.070 0.223 0.000 2.557 548 H HA 0.327 4.881 4.556 -0.003 0.000 0.281 548 H C 0.690 176.093 175.328 0.126 0.000 0.990 548 H CA 1.036 57.159 56.048 0.125 0.000 1.278 548 H CB 0.608 30.410 29.762 0.068 0.000 1.451 548 H HN 0.841 nan 8.280 nan 0.000 0.516 549 G N 0.298 109.179 108.800 0.134 0.000 2.548 549 G HA2 0.411 4.370 3.960 -0.003 0.000 0.301 549 G HA3 0.411 4.370 3.960 -0.003 0.000 0.301 549 G C -1.482 173.563 174.900 0.243 0.000 1.349 549 G CA -0.064 45.080 45.100 0.073 0.000 0.792 549 G HN 0.299 nan 8.290 nan 0.000 0.481 550 V N -2.321 117.743 119.914 0.250 0.000 3.040 550 V HA 0.982 5.100 4.120 -0.003 0.000 0.312 550 V C 0.012 176.335 176.094 0.381 0.000 1.115 550 V CA -0.048 62.457 62.300 0.343 0.000 0.998 550 V CB 1.338 33.383 31.823 0.370 0.000 1.042 550 V HN 1.617 nan 8.190 nan 0.000 0.433 551 T N 0.033 114.819 114.554 0.388 0.000 2.916 551 T HA 0.945 5.293 4.350 -0.003 0.000 0.292 551 T C -0.852 174.171 174.700 0.539 0.000 1.064 551 T CA -0.557 61.764 62.100 0.368 0.000 1.011 551 T CB 2.044 71.029 68.868 0.196 0.000 1.152 551 T HN 1.883 nan 8.240 nan 0.000 0.510 552 F N -1.679 118.465 119.950 0.324 0.000 2.668 552 F HA 0.754 5.279 4.527 -0.003 0.000 0.309 552 F C -1.135 174.752 175.800 0.145 0.000 1.117 552 F CA -1.449 56.760 58.000 0.347 0.000 0.951 552 F CB 0.516 39.590 39.000 0.123 0.000 1.323 552 F HN 0.705 nan 8.300 nan 0.000 0.451 553 H N 1.015 120.220 119.070 0.225 0.000 2.483 553 H HA 0.257 4.812 4.556 -0.003 0.000 0.338 553 H C 0.504 175.969 175.328 0.228 0.000 1.152 553 H CA 0.224 56.276 56.048 0.005 0.000 1.264 553 H CB 1.075 30.796 29.762 -0.068 0.000 1.510 553 H HN 0.681 nan 8.280 nan 0.000 0.530 554 D N 0.856 121.428 120.400 0.287 0.000 2.133 554 D HA -0.229 4.409 4.640 -0.003 0.000 0.192 554 D C 0.638 177.070 176.300 0.220 0.000 1.001 554 D CA 1.544 55.729 54.000 0.309 0.000 0.844 554 D CB -0.196 40.728 40.800 0.207 0.000 0.944 554 D HN 0.523 nan 8.370 nan 0.000 0.447 555 D N 0.136 120.640 120.400 0.175 0.000 2.347 555 D HA -0.055 4.583 4.640 -0.003 0.000 0.215 555 D C 1.228 177.595 176.300 0.113 0.000 0.976 555 D CA 0.492 54.569 54.000 0.128 0.000 0.884 555 D CB -0.127 40.734 40.800 0.101 0.000 0.915 555 D HN 0.284 nan 8.370 nan 0.000 0.526 556 D N 0.087 120.601 120.400 0.190 0.000 2.149 556 D HA -0.081 4.558 4.640 -0.003 0.000 0.201 556 D C 2.028 178.372 176.300 0.074 0.000 0.972 556 D CA 0.370 54.491 54.000 0.201 0.000 0.835 556 D CB 0.119 41.147 40.800 0.381 0.000 0.966 556 D HN 0.197 nan 8.370 nan 0.000 0.476 557 L N -0.183 121.042 121.223 0.003 0.000 2.253 557 L HA 0.233 4.572 4.340 -0.003 0.000 0.205 557 L C 0.256 176.980 176.870 -0.243 0.000 1.078 557 L CA 0.907 55.617 54.840 -0.216 0.000 0.805 557 L CB 0.316 42.067 42.059 -0.513 0.000 0.963 557 L HN -0.207 nan 8.230 nan 0.000 0.459 558 I N 2.316 122.787 120.570 -0.166 0.000 2.420 558 I HA 0.323 4.492 4.170 -0.003 0.000 0.282 558 I C -2.242 173.794 176.117 -0.134 0.000 1.019 558 I CA -1.886 59.282 61.300 -0.220 0.000 1.130 558 I CB 1.381 39.353 38.000 -0.047 0.000 1.262 558 I HN -0.002 nan 8.210 nan 0.000 0.454 559 P HA -0.099 nan 4.420 nan 0.000 0.262 559 P C -0.220 177.127 177.300 0.078 0.000 1.182 559 P CA 0.046 63.138 63.100 -0.013 0.000 0.761 559 P CB 0.398 32.085 31.700 -0.021 0.000 0.795 560 F N 3.012 122.973 119.950 0.017 0.000 2.629 560 F HA 0.237 4.763 4.527 -0.002 0.000 0.377 560 F C 1.580 177.408 175.800 0.046 0.000 1.101 560 F CA 1.961 59.987 58.000 0.044 0.000 1.301 560 F CB -0.127 38.919 39.000 0.076 0.000 1.062 560 F HN 0.732 nan 8.300 nan 0.000 0.583 561 G N 3.039 111.543 108.800 -0.493 0.000 2.136 561 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.242 561 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.242 561 G C 0.161 175.004 174.900 -0.095 0.000 0.989 561 G CA 0.141 45.081 45.100 -0.266 0.000 0.682 561 G HN 0.830 nan 8.290 nan 0.000 0.522 562 S N 0.813 116.474 115.700 -0.065 0.000 2.549 562 S HA 0.535 5.003 4.470 -0.003 0.000 0.279 562 S C 1.046 175.641 174.600 -0.008 0.000 1.321 562 S CA 0.249 58.453 58.200 0.008 0.000 1.054 562 S CB 1.076 64.313 63.200 0.061 0.000 0.899 562 S HN 1.429 nan 8.310 nan 0.000 0.497 563 S N 2.503 118.211 115.700 0.013 0.000 2.573 563 S HA 0.094 4.562 4.470 -0.003 0.000 0.277 563 S C 0.395 175.007 174.600 0.018 0.000 1.346 563 S CA -0.554 57.651 58.200 0.008 0.000 1.034 563 S CB 0.366 63.574 63.200 0.014 0.000 0.879 563 S HN 0.611 nan 8.310 nan 0.000 0.528 564 D N 1.135 121.542 120.400 0.013 0.000 2.309 564 D HA -0.042 4.596 4.640 -0.003 0.000 0.212 564 D C 2.119 178.433 176.300 0.025 0.000 0.968 564 D CA 1.693 55.705 54.000 0.020 0.000 0.882 564 D CB -0.515 40.295 40.800 0.016 0.000 0.918 564 D HN 0.871 nan 8.370 nan 0.000 0.503 565 T N -2.193 112.372 114.554 0.019 0.000 2.851 565 T HA -0.024 4.325 4.350 -0.003 0.000 0.262 565 T C 1.787 176.491 174.700 0.006 0.000 1.043 565 T CA 0.604 62.711 62.100 0.011 0.000 1.140 565 T CB -0.197 68.674 68.868 0.004 0.000 0.872 565 T HN 0.100 nan 8.240 nan 0.000 0.446 566 E N 0.978 121.190 120.200 0.020 0.000 2.110 566 E HA -0.100 4.249 4.350 -0.003 0.000 0.193 566 E C 2.462 179.129 176.600 0.111 0.000 0.988 566 E CA 0.800 57.215 56.400 0.026 0.000 0.804 566 E CB -0.172 29.585 29.700 0.096 0.000 0.745 566 E HN 0.494 nan 8.360 nan 0.000 0.458 567 R N 1.353 121.930 120.500 0.129 0.000 2.080 567 R HA -0.211 4.127 4.340 -0.003 0.000 0.236 567 R C 2.404 178.772 176.300 0.112 0.000 1.137 567 R CA 1.776 57.964 56.100 0.147 0.000 0.943 567 R CB -0.162 30.184 30.300 0.076 0.000 0.846 567 R HN 0.107 nan 8.270 nan 0.000 0.431 568 E N 0.086 120.322 120.200 0.059 0.000 2.118 568 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 568 E C 1.782 178.394 176.600 0.021 0.000 0.992 568 E CA 1.671 58.095 56.400 0.041 0.000 0.804 568 E CB -0.165 29.551 29.700 0.027 0.000 0.741 568 E HN 0.337 nan 8.360 nan 0.000 0.458 569 S N -0.814 114.869 115.700 -0.027 0.000 2.383 569 S HA -0.155 4.313 4.470 -0.003 0.000 0.227 569 S C 1.776 176.314 174.600 -0.102 0.000 1.026 569 S CA 1.379 59.527 58.200 -0.087 0.000 0.981 569 S CB -0.331 62.778 63.200 -0.151 0.000 0.818 569 S HN 0.467 nan 8.310 nan 0.000 0.472 570 H N 0.476 119.564 119.070 0.030 0.000 2.357 570 H HA 0.098 4.652 4.556 -0.003 0.000 0.301 570 H C 2.047 177.403 175.328 0.046 0.000 1.082 570 H CA 1.963 58.029 56.048 0.029 0.000 1.342 570 H CB -0.129 29.632 29.762 -0.001 0.000 1.389 570 H HN 0.353 nan 8.280 nan 0.000 0.511 571 I N 0.506 121.168 120.570 0.153 0.000 2.202 571 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 571 I C 2.506 178.715 176.117 0.155 0.000 1.091 571 I CA 1.212 62.593 61.300 0.135 0.000 1.368 571 I CB -0.187 37.867 38.000 0.090 0.000 1.058 571 I HN 0.187 nan 8.210 nan 0.000 0.410 572 K N 1.728 122.184 120.400 0.092 0.000 2.020 572 K HA -0.238 4.080 4.320 -0.003 0.000 0.212 572 K C 2.325 178.964 176.600 0.065 0.000 1.050 572 K CA 1.998 58.322 56.287 0.061 0.000 0.929 572 K CB -0.142 32.376 32.500 0.030 0.000 0.714 572 K HN 0.341 nan 8.250 nan 0.000 0.443 573 R N -0.533 120.012 120.500 0.076 0.000 2.189 573 R HA -0.103 4.235 4.340 -0.003 0.000 0.218 573 R C 2.201 178.575 176.300 0.122 0.000 1.074 573 R CA 1.092 57.238 56.100 0.077 0.000 0.991 573 R CB -0.613 29.726 30.300 0.066 0.000 0.883 573 R HN 0.213 nan 8.270 nan 0.000 0.457 574 F N 2.328 122.282 119.950 0.007 0.000 2.128 574 F HA 0.064 4.589 4.527 -0.003 0.000 0.295 574 F C 2.530 178.321 175.800 -0.015 0.000 1.100 574 F CA 1.022 59.019 58.000 -0.005 0.000 1.260 574 F CB -0.189 38.787 39.000 -0.040 0.000 1.009 574 F HN -0.174 nan 8.300 nan 0.000 0.476 575 R N 0.211 120.679 120.500 -0.053 0.000 2.120 575 R HA -0.233 4.105 4.340 -0.003 0.000 0.234 575 R C 2.312 178.530 176.300 -0.137 0.000 1.123 575 R CA 1.839 57.853 56.100 -0.144 0.000 0.975 575 R CB -0.310 29.987 30.300 -0.005 0.000 0.866 575 R HN 0.605 nan 8.270 nan 0.000 0.446 576 Q N -0.898 118.857 119.800 -0.075 0.000 2.245 576 Q HA 0.039 4.377 4.340 -0.003 0.000 0.201 576 Q C 1.727 177.675 176.000 -0.086 0.000 0.955 576 Q CA 1.336 57.101 55.803 -0.062 0.000 0.870 576 Q CB -0.070 28.653 28.738 -0.025 0.000 0.945 576 Q HN 0.262 nan 8.270 nan 0.000 0.461 577 A N 0.715 123.469 122.820 -0.109 0.000 1.930 577 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 577 A C 1.987 179.473 177.584 -0.163 0.000 1.175 577 A CA 1.197 53.167 52.037 -0.110 0.000 0.627 577 A CB -0.583 18.363 19.000 -0.090 0.000 0.815 577 A HN 0.407 nan 8.150 nan 0.000 0.443 578 L N 0.222 121.281 121.223 -0.274 0.000 2.017 578 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 578 L C 1.863 178.639 176.870 -0.157 0.000 1.073 578 L CA 2.131 56.809 54.840 -0.269 0.000 0.745 578 L CB -0.857 40.960 42.059 -0.404 0.000 0.894 578 L HN 0.336 nan 8.230 nan 0.000 0.432 579 D N -0.760 119.562 120.400 -0.131 0.000 2.144 579 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 579 D C 2.144 178.405 176.300 -0.065 0.000 0.984 579 D CA 1.392 55.342 54.000 -0.083 0.000 0.834 579 D CB -0.026 40.736 40.800 -0.064 0.000 0.955 579 D HN 0.359 nan 8.370 nan 0.000 0.465 580 A N 0.196 122.978 122.820 -0.064 0.000 2.066 580 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 580 A C 2.190 179.745 177.584 -0.047 0.000 1.157 580 A CA 2.007 54.015 52.037 -0.048 0.000 0.670 580 A CB -0.454 18.520 19.000 -0.043 0.000 0.804 580 A HN 0.368 nan 8.150 nan 0.000 0.453 581 T N -5.354 109.164 114.554 -0.059 0.000 3.014 581 T HA 0.408 4.756 4.350 -0.003 0.000 0.250 581 T C 1.449 176.122 174.700 -0.045 0.000 1.060 581 T CA 1.089 63.159 62.100 -0.050 0.000 1.040 581 T CB 0.204 69.038 68.868 -0.056 0.000 0.971 581 T HN 1.591 nan 8.240 nan 0.000 0.497 582 G N 1.812 110.579 108.800 -0.056 0.000 2.143 582 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.249 582 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.249 582 G C 0.111 174.963 174.900 -0.080 0.000 0.981 582 G CA 0.136 45.204 45.100 -0.053 0.000 0.665 582 G HN 0.463 nan 8.290 nan 0.000 0.528 583 M N 1.596 121.138 119.600 -0.095 0.000 2.238 583 M HA 0.373 4.852 4.480 -0.003 0.000 0.347 583 M C 1.186 177.397 176.300 -0.149 0.000 1.173 583 M CA 0.727 55.954 55.300 -0.122 0.000 1.147 583 M CB 0.583 33.133 32.600 -0.083 0.000 1.547 583 M HN 0.555 nan 8.290 nan 0.000 0.455 584 T N -0.512 113.921 114.554 -0.201 0.000 2.949 584 T HA 0.702 5.051 4.350 -0.003 0.000 0.287 584 T C -0.413 174.279 174.700 -0.013 0.000 1.034 584 T CA -0.862 61.156 62.100 -0.136 0.000 1.018 584 T CB 1.663 70.405 68.868 -0.209 0.000 1.135 584 T HN 0.384 nan 8.240 nan 0.000 0.532 585 V N 3.308 123.261 119.914 0.064 0.000 2.289 585 V HA 0.326 4.445 4.120 -0.003 0.000 0.272 585 V C -1.885 174.292 176.094 0.139 0.000 1.026 585 V CA -1.560 60.851 62.300 0.185 0.000 0.807 585 V CB 1.083 33.098 31.823 0.319 0.000 1.044 585 V HN 0.776 nan 8.190 nan 0.000 0.443 586 P HA 0.065 nan 4.420 nan 0.000 0.224 586 P C 0.264 177.591 177.300 0.045 0.000 1.157 586 P CA 0.790 63.948 63.100 0.097 0.000 0.799 586 P CB 0.409 32.193 31.700 0.141 0.000 0.809 587 M N -0.722 118.884 119.600 0.010 0.000 2.470 587 M HA 0.670 5.149 4.480 -0.003 0.000 0.285 587 M C -2.086 174.067 176.300 -0.246 0.000 1.213 587 M CA -0.995 54.208 55.300 -0.161 0.000 0.901 587 M CB 2.214 34.619 32.600 -0.325 0.000 1.718 587 M HN -0.142 nan 8.290 nan 0.000 0.469 588 A N 1.782 124.325 122.820 -0.462 0.000 2.564 588 A HA 0.944 5.262 4.320 -0.003 0.000 0.288 588 A C -1.038 175.936 177.584 -1.017 0.000 1.164 588 A CA -0.351 51.200 52.037 -0.810 0.000 0.712 588 A CB 1.920 20.335 19.000 -0.975 0.000 1.303 588 A HN 0.911 nan 8.150 nan 0.000 0.418 589 T N -1.033 112.953 114.554 -0.946 0.000 2.739 589 T HA 0.669 5.017 4.350 -0.003 0.000 0.303 589 T C -1.210 173.297 174.700 -0.321 0.000 1.389 589 T CA 0.153 61.772 62.100 -0.800 0.000 1.001 589 T CB 1.454 69.965 68.868 -0.595 0.000 1.436 589 T HN 1.022 nan 8.240 nan 0.000 0.500 590 T N 2.913 117.445 114.554 -0.038 0.000 2.888 590 T HA 0.499 4.847 4.350 -0.003 0.000 0.284 590 T C -0.406 174.339 174.700 0.075 0.000 1.017 590 T CA -0.795 61.357 62.100 0.086 0.000 1.022 590 T CB 1.125 70.058 68.868 0.109 0.000 1.013 590 T HN 0.537 nan 8.240 nan 0.000 0.465 591 N N 2.608 121.269 118.700 -0.066 0.000 2.437 591 N HA 0.199 4.937 4.740 -0.003 0.000 0.243 591 N C -0.499 174.653 175.510 -0.597 0.000 1.041 591 N CA -0.364 52.387 53.050 -0.499 0.000 0.940 591 N CB 0.154 38.285 38.487 -0.594 0.000 1.133 591 N HN 0.575 nan 8.380 nan 0.000 0.506 592 L N 4.586 125.401 121.223 -0.681 0.000 3.154 592 L HA 0.279 4.618 4.340 -0.003 0.000 0.266 592 L C 0.053 176.505 176.870 -0.696 0.000 1.300 592 L CA -0.172 53.995 54.840 -1.121 0.000 1.028 592 L CB -0.332 41.135 42.059 -0.987 0.000 1.412 592 L HN 0.494 nan 8.230 nan 0.000 0.564 593 F N -5.291 114.492 119.950 -0.277 0.000 2.835 593 F HA 0.233 4.758 4.527 -0.002 0.000 0.341 593 F C 1.687 177.508 175.800 0.036 0.000 0.940 593 F CA -0.195 57.734 58.000 -0.119 0.000 1.125 593 F CB -0.232 38.648 39.000 -0.200 0.000 0.974 593 F HN -0.259 nan 8.300 nan 0.000 0.601 594 T N -0.559 113.932 114.554 -0.104 0.000 2.809 594 T HA -0.088 4.260 4.350 -0.003 0.000 0.260 594 T C 0.404 175.104 174.700 -0.001 0.000 1.039 594 T CA 1.475 63.573 62.100 -0.003 0.000 1.141 594 T CB -0.578 68.210 68.868 -0.133 0.000 0.869 594 T HN 0.331 nan 8.240 nan 0.000 0.437 595 H N 2.145 121.167 119.070 -0.080 0.000 2.815 595 H HA 0.107 4.662 4.556 -0.003 0.000 0.350 595 H C -1.751 173.481 175.328 -0.160 0.000 1.080 595 H CA -1.458 54.446 56.048 -0.240 0.000 1.433 595 H CB 0.952 30.417 29.762 -0.496 0.000 1.432 595 H HN -0.077 nan 8.280 nan 0.000 0.592 596 P HA -0.241 nan 4.420 nan 0.000 0.218 596 P C 1.433 178.665 177.300 -0.113 0.000 1.146 596 P CA 0.966 63.910 63.100 -0.259 0.000 0.820 596 P CB 0.144 31.637 31.700 -0.345 0.000 0.778 597 V N -1.867 118.029 119.914 -0.030 0.000 2.759 597 V HA -0.142 3.977 4.120 -0.003 0.000 0.256 597 V C 1.145 177.077 176.094 -0.270 0.000 1.080 597 V CA 1.458 63.625 62.300 -0.222 0.000 1.101 597 V CB -0.990 30.573 31.823 -0.434 0.000 0.698 597 V HN -0.052 nan 8.190 nan 0.000 0.477 598 F N 1.028 121.012 119.950 0.057 0.000 2.663 598 F HA 0.236 4.761 4.527 -0.003 0.000 0.299 598 F C 1.946 177.737 175.800 -0.015 0.000 1.143 598 F CA -0.026 57.982 58.000 0.014 0.000 1.387 598 F CB -0.614 38.383 39.000 -0.005 0.000 1.019 598 F HN 0.298 nan 8.300 nan 0.000 0.523 599 K N -0.633 119.819 120.400 0.086 0.000 2.283 599 K HA -0.161 4.158 4.320 -0.003 0.000 0.202 599 K C 0.675 177.293 176.600 0.030 0.000 1.048 599 K CA 1.769 58.080 56.287 0.040 0.000 0.948 599 K CB -0.098 32.399 32.500 -0.005 0.000 0.742 599 K HN 0.112 nan 8.250 nan 0.000 0.458 600 D N 0.452 120.877 120.400 0.042 0.000 2.501 600 D HA 0.213 4.852 4.640 -0.003 0.000 0.226 600 D C -0.130 176.189 176.300 0.032 0.000 1.198 600 D CA 0.568 54.582 54.000 0.024 0.000 0.830 600 D CB 0.735 41.546 40.800 0.018 0.000 1.014 600 D HN 0.468 nan 8.370 nan 0.000 0.496 601 G N -1.855 106.976 108.800 0.052 0.000 2.479 601 G HA2 0.214 4.172 3.960 -0.003 0.000 0.686 601 G HA3 0.214 4.172 3.960 -0.003 0.000 0.686 601 G C 0.496 175.463 174.900 0.112 0.000 1.295 601 G CA -0.374 44.734 45.100 0.012 0.000 0.922 601 G HN 0.294 nan 8.290 nan 0.000 0.582 602 G N -1.307 107.465 108.800 -0.046 0.000 2.613 602 G HA2 0.440 4.398 3.960 -0.003 0.000 0.218 602 G HA3 0.440 4.398 3.960 -0.003 0.000 0.218 602 G C 1.311 176.279 174.900 0.112 0.000 1.508 602 G CA 1.074 46.153 45.100 -0.035 0.000 0.788 602 G HN 0.544 nan 8.290 nan 0.000 0.603 603 F N 2.169 122.070 119.950 -0.081 0.000 2.502 603 F HA 0.136 4.661 4.527 -0.002 0.000 0.298 603 F C 2.488 178.256 175.800 -0.054 0.000 1.111 603 F CA 1.162 59.105 58.000 -0.096 0.000 1.445 603 F CB -0.557 38.330 39.000 -0.190 0.000 1.081 603 F HN 0.271 nan 8.300 nan 0.000 0.558 604 T N -2.776 111.858 114.554 0.134 0.000 3.252 604 T HA 0.648 4.996 4.350 -0.003 0.000 0.286 604 T C 0.488 175.219 174.700 0.052 0.000 1.013 604 T CA -0.157 61.987 62.100 0.074 0.000 0.914 604 T CB -0.541 68.350 68.868 0.039 0.000 1.131 604 T HN 0.093 nan 8.240 nan 0.000 0.529 605 A N 1.755 124.619 122.820 0.074 0.000 2.498 605 A HA 0.345 4.664 4.320 -0.003 0.000 0.239 605 A C 1.370 178.985 177.584 0.051 0.000 1.068 605 A CA -0.365 51.713 52.037 0.067 0.000 0.766 605 A CB 0.055 19.117 19.000 0.104 0.000 1.003 605 A HN 0.379 nan 8.150 nan 0.000 0.497 606 N N 0.922 119.642 118.700 0.033 0.000 2.166 606 N HA -0.083 4.655 4.740 -0.003 0.000 0.186 606 N C -0.115 175.411 175.510 0.027 0.000 1.019 606 N CA 1.052 54.117 53.050 0.025 0.000 0.856 606 N CB -0.149 38.347 38.487 0.015 0.000 0.993 606 N HN 0.674 nan 8.380 nan 0.000 0.426 607 D N 0.757 121.174 120.400 0.028 0.000 2.358 607 D HA -0.011 4.627 4.640 -0.003 0.000 0.258 607 D C 1.207 177.531 176.300 0.040 0.000 1.223 607 D CA 0.038 54.053 54.000 0.025 0.000 0.886 607 D CB 1.199 42.008 40.800 0.015 0.000 1.120 607 D HN 0.144 nan 8.370 nan 0.000 0.482 608 R N 2.471 122.990 120.500 0.033 0.000 2.091 608 R HA -0.176 4.163 4.340 -0.003 0.000 0.238 608 R C 1.244 177.574 176.300 0.049 0.000 1.136 608 R CA 1.669 57.792 56.100 0.038 0.000 0.959 608 R CB 0.162 30.477 30.300 0.025 0.000 0.856 608 R HN 0.447 nan 8.270 nan 0.000 0.437 609 D N -0.413 120.010 120.400 0.038 0.000 2.178 609 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 609 D C 1.836 178.187 176.300 0.085 0.000 0.980 609 D CA 0.864 54.891 54.000 0.045 0.000 0.842 609 D CB -0.449 40.359 40.800 0.012 0.000 0.948 609 D HN 0.158 nan 8.370 nan 0.000 0.472 610 V N 0.663 120.626 119.914 0.083 0.000 2.453 610 V HA -0.150 3.968 4.120 -0.003 0.000 0.247 610 V C 2.641 178.881 176.094 0.243 0.000 1.048 610 V CA 1.548 63.934 62.300 0.144 0.000 1.049 610 V CB -0.488 31.388 31.823 0.087 0.000 0.672 610 V HN 0.163 nan 8.190 nan 0.000 0.457 611 R N -0.122 120.484 120.500 0.177 0.000 2.120 611 R HA -0.103 4.236 4.340 -0.003 0.000 0.234 611 R C 2.487 178.882 176.300 0.158 0.000 1.123 611 R CA 1.235 57.445 56.100 0.183 0.000 0.975 611 R CB -0.315 30.054 30.300 0.115 0.000 0.866 611 R HN 0.483 nan 8.270 nan 0.000 0.446 612 R N -0.496 120.079 120.500 0.127 0.000 2.073 612 R HA -0.135 4.203 4.340 -0.003 0.000 0.229 612 R C 2.109 178.489 176.300 0.134 0.000 1.120 612 R CA 1.293 57.448 56.100 0.091 0.000 0.967 612 R CB -0.383 29.959 30.300 0.071 0.000 0.862 612 R HN 0.226 nan 8.270 nan 0.000 0.436 613 Y N 1.415 121.760 120.300 0.076 0.000 2.181 613 Y HA -0.207 4.341 4.550 -0.003 0.000 0.288 613 Y C 2.221 178.231 175.900 0.184 0.000 1.146 613 Y CA 1.238 59.396 58.100 0.097 0.000 1.164 613 Y CB -0.375 38.126 38.460 0.068 0.000 0.982 613 Y HN 0.046 nan 8.280 nan 0.000 0.515 614 A N 0.291 123.250 122.820 0.233 0.000 1.902 614 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 614 A C 2.344 180.012 177.584 0.140 0.000 1.181 614 A CA 1.851 54.014 52.037 0.209 0.000 0.623 614 A CB -1.139 18.057 19.000 0.327 0.000 0.818 614 A HN 0.557 nan 8.150 nan 0.000 0.443 615 L N -1.170 120.123 121.223 0.117 0.000 2.056 615 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 615 L C 2.878 179.700 176.870 -0.080 0.000 1.078 615 L CA 0.963 55.797 54.840 -0.011 0.000 0.749 615 L CB -0.392 41.600 42.059 -0.111 0.000 0.901 615 L HN 0.285 nan 8.230 nan 0.000 0.433 616 R N 0.131 120.571 120.500 -0.100 0.000 2.092 616 R HA -0.156 4.182 4.340 -0.003 0.000 0.231 616 R C 2.143 178.346 176.300 -0.161 0.000 1.119 616 R CA 1.089 57.109 56.100 -0.134 0.000 0.970 616 R CB -0.434 29.809 30.300 -0.095 0.000 0.864 616 R HN 0.337 nan 8.270 nan 0.000 0.440 617 K N 0.103 120.362 120.400 -0.236 0.000 2.057 617 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 617 K C 1.782 178.346 176.600 -0.060 0.000 1.049 617 K CA 1.763 57.933 56.287 -0.194 0.000 0.931 617 K CB 0.061 32.397 32.500 -0.273 0.000 0.714 617 K HN 0.063 nan 8.250 nan 0.000 0.440 618 T N 1.396 115.936 114.554 -0.023 0.000 2.737 618 T HA -0.094 4.254 4.350 -0.003 0.000 0.265 618 T C 1.831 176.501 174.700 -0.050 0.000 1.038 618 T CA 1.374 63.502 62.100 0.046 0.000 1.144 618 T CB -0.130 68.827 68.868 0.148 0.000 0.866 618 T HN 0.172 nan 8.240 nan 0.000 0.434 619 I N 0.565 121.058 120.570 -0.129 0.000 2.226 619 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 619 I C 2.832 178.883 176.117 -0.109 0.000 1.100 619 I CA 1.178 62.337 61.300 -0.235 0.000 1.374 619 I CB -0.300 37.418 38.000 -0.471 0.000 1.057 619 I HN 0.110 nan 8.210 nan 0.000 0.413 620 R N 0.910 121.371 120.500 -0.066 0.000 2.091 620 R HA -0.234 4.104 4.340 -0.003 0.000 0.238 620 R C 2.046 178.385 176.300 0.065 0.000 1.136 620 R CA 2.063 58.166 56.100 0.006 0.000 0.959 620 R CB -0.214 30.084 30.300 -0.005 0.000 0.856 620 R HN 0.254 nan 8.270 nan 0.000 0.437 621 N N -0.129 118.621 118.700 0.083 0.000 2.409 621 N HA 0.007 4.745 4.740 -0.003 0.000 0.179 621 N C 1.431 177.034 175.510 0.156 0.000 1.032 621 N CA 0.650 53.808 53.050 0.179 0.000 0.898 621 N CB 0.093 38.738 38.487 0.263 0.000 0.971 621 N HN 0.228 nan 8.380 nan 0.000 0.441 622 I N 0.329 120.866 120.570 -0.054 0.000 2.226 622 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 622 I C 1.278 177.401 176.117 0.010 0.000 1.100 622 I CA 1.020 62.223 61.300 -0.162 0.000 1.374 622 I CB -0.188 37.722 38.000 -0.150 0.000 1.057 622 I HN 0.127 nan 8.210 nan 0.000 0.413 623 D N 0.638 121.109 120.400 0.119 0.000 2.117 623 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 623 D C 2.017 178.350 176.300 0.056 0.000 0.987 623 D CA 1.105 55.170 54.000 0.107 0.000 0.829 623 D CB -0.308 40.613 40.800 0.201 0.000 0.961 623 D HN 0.187 nan 8.370 nan 0.000 0.460 624 L N 1.041 122.338 121.223 0.124 0.000 2.027 624 L HA -0.032 4.306 4.340 -0.003 0.000 0.206 624 L C 2.146 179.144 176.870 0.213 0.000 1.074 624 L CA 1.703 56.643 54.840 0.167 0.000 0.745 624 L CB -0.855 41.338 42.059 0.223 0.000 0.898 624 L HN -0.030 nan 8.230 nan 0.000 0.433 625 A N -1.030 121.944 122.820 0.257 0.000 1.883 625 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 625 A C 2.284 179.929 177.584 0.100 0.000 1.186 625 A CA 2.140 54.334 52.037 0.263 0.000 0.624 625 A CB -1.197 17.962 19.000 0.264 0.000 0.822 625 A HN 0.311 nan 8.150 nan 0.000 0.444 626 V N 0.145 120.021 119.914 -0.064 0.000 2.343 626 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 626 V C 2.400 178.433 176.094 -0.101 0.000 1.051 626 V CA 2.325 64.503 62.300 -0.203 0.000 1.036 626 V CB -0.865 30.574 31.823 -0.640 0.000 0.654 626 V HN 0.650 nan 8.190 nan 0.000 0.451 627 E N -0.229 119.946 120.200 -0.042 0.000 2.118 627 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 627 E C 1.802 178.430 176.600 0.045 0.000 0.992 627 E CA 0.999 57.406 56.400 0.012 0.000 0.804 627 E CB -0.118 29.609 29.700 0.045 0.000 0.741 627 E HN 0.330 nan 8.360 nan 0.000 0.458 628 L N -0.716 120.565 121.223 0.096 0.000 2.599 628 L HA 0.144 4.482 4.340 -0.003 0.000 0.230 628 L C 1.372 178.296 176.870 0.091 0.000 1.141 628 L CA 1.153 56.065 54.840 0.120 0.000 0.877 628 L CB -0.232 41.966 42.059 0.232 0.000 1.009 628 L HN 0.260 nan 8.230 nan 0.000 0.447 629 G N -1.058 107.775 108.800 0.055 0.000 2.130 629 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 629 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 629 G C 0.496 175.416 174.900 0.034 0.000 0.999 629 G CA 0.022 45.138 45.100 0.028 0.000 0.686 629 G HN 0.629 nan 8.290 nan 0.000 0.515 630 A N -0.202 122.650 122.820 0.053 0.000 2.440 630 A HA 0.685 5.004 4.320 -0.003 0.000 0.251 630 A C 1.255 178.833 177.584 -0.010 0.000 1.089 630 A CA 0.435 52.496 52.037 0.040 0.000 0.779 630 A CB 0.499 19.534 19.000 0.058 0.000 1.022 630 A HN 0.149 nan 8.150 nan 0.000 0.492 631 K N 0.917 121.304 120.400 -0.021 0.000 2.360 631 K HA 0.133 4.451 4.320 -0.003 0.000 0.196 631 K C -0.128 176.425 176.600 -0.079 0.000 1.049 631 K CA 0.749 57.002 56.287 -0.056 0.000 1.049 631 K CB 0.576 33.043 32.500 -0.055 0.000 0.881 631 K HN 0.666 nan 8.250 nan 0.000 0.542 632 T N 0.406 114.923 114.554 -0.063 0.000 2.841 632 T HA 0.349 4.697 4.350 -0.003 0.000 0.283 632 T C -1.544 173.104 174.700 -0.087 0.000 1.000 632 T CA -0.476 61.585 62.100 -0.066 0.000 0.977 632 T CB 1.465 70.302 68.868 -0.052 0.000 0.979 632 T HN -0.034 nan 8.240 nan 0.000 0.446 633 Y N 2.810 123.021 120.300 -0.149 0.000 2.326 633 Y HA 0.574 5.122 4.550 -0.003 0.000 0.331 633 Y C -0.628 175.327 175.900 0.092 0.000 0.962 633 Y CA -0.714 57.332 58.100 -0.089 0.000 1.167 633 Y CB 0.881 39.241 38.460 -0.166 0.000 1.148 633 Y HN 0.413 nan 8.280 nan 0.000 0.463 634 V N 5.136 124.888 119.914 -0.270 0.000 2.567 634 V HA 0.720 4.838 4.120 -0.003 0.000 0.289 634 V C -0.198 175.960 176.094 0.106 0.000 1.049 634 V CA -0.401 61.877 62.300 -0.036 0.000 0.969 634 V CB 1.346 33.073 31.823 -0.160 0.000 0.995 634 V HN 0.855 nan 8.190 nan 0.000 0.471 635 A N 4.724 127.729 122.820 0.309 0.000 2.363 635 A HA 0.555 4.873 4.320 -0.003 0.000 0.296 635 A C -1.372 176.410 177.584 0.330 0.000 1.237 635 A CA -0.460 51.802 52.037 0.376 0.000 0.773 635 A CB 0.423 19.820 19.000 0.662 0.000 1.153 635 A HN 0.924 nan 8.150 nan 0.000 0.473 636 W N 3.593 124.943 121.300 0.084 0.000 2.278 636 W HA 0.559 5.217 4.660 -0.003 0.000 0.317 636 W C 0.380 176.892 176.519 -0.011 0.000 1.030 636 W CA -1.074 56.295 57.345 0.041 0.000 1.334 636 W CB 1.155 30.618 29.460 0.005 0.000 1.215 636 W HN 0.739 nan 8.180 nan 0.000 0.405 637 G N 3.876 112.405 108.800 -0.451 0.000 3.213 637 G HA2 0.284 4.242 3.960 -0.003 0.000 0.263 637 G HA3 0.284 4.242 3.960 -0.003 0.000 0.263 637 G C 0.939 175.273 174.900 -0.942 0.000 0.829 637 G CA 0.023 44.769 45.100 -0.591 0.000 1.983 637 G HN 0.858 nan 8.290 nan 0.000 0.616 638 G N 1.093 108.850 108.800 -1.739 0.000 2.471 638 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.219 638 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.219 638 G C 1.657 176.145 174.900 -0.687 0.000 1.125 638 G CA 0.075 44.160 45.100 -1.691 0.000 0.775 638 G HN 0.436 nan 8.290 nan 0.000 0.548 639 R N 0.419 120.625 120.500 -0.489 0.000 2.362 639 R HA 0.122 4.460 4.340 -0.003 0.000 0.227 639 R C -0.270 175.918 176.300 -0.187 0.000 0.905 639 R CA 0.011 55.969 56.100 -0.236 0.000 1.067 639 R CB 0.404 30.634 30.300 -0.116 0.000 1.078 639 R HN 0.300 nan 8.270 nan 0.000 0.516 640 E N 1.385 121.443 120.200 -0.237 0.000 2.070 640 E HA 0.429 4.777 4.350 -0.003 0.000 0.282 640 E C 0.626 177.149 176.600 -0.128 0.000 1.104 640 E CA -0.074 56.232 56.400 -0.157 0.000 0.876 640 E CB 1.109 30.710 29.700 -0.164 0.000 1.055 640 E HN 0.330 nan 8.360 nan 0.000 0.401 641 G N 0.928 109.677 108.800 -0.086 0.000 2.404 641 G HA2 0.539 4.497 3.960 -0.003 0.000 0.253 641 G HA3 0.539 4.497 3.960 -0.003 0.000 0.253 641 G C -1.591 173.280 174.900 -0.049 0.000 1.253 641 G CA -0.043 45.013 45.100 -0.072 0.000 0.917 641 G HN 0.696 nan 8.290 nan 0.000 0.480 642 A N -1.694 121.100 122.820 -0.043 0.000 2.597 642 A HA 0.759 5.077 4.320 -0.003 0.000 0.292 642 A C -0.396 177.173 177.584 -0.024 0.000 1.057 642 A CA 0.280 52.300 52.037 -0.028 0.000 0.674 642 A CB 1.262 20.249 19.000 -0.022 0.000 1.278 642 A HN 0.622 nan 8.150 nan 0.000 0.416 643 E N 0.088 120.278 120.200 -0.018 0.000 2.473 643 E HA 0.215 4.563 4.350 -0.003 0.000 0.204 643 E C 0.372 176.967 176.600 -0.009 0.000 0.994 643 E CA 1.085 57.478 56.400 -0.013 0.000 0.945 643 E CB 0.750 30.443 29.700 -0.011 0.000 0.990 643 E HN 0.762 nan 8.360 nan 0.000 0.493 644 S N -1.967 113.727 115.700 -0.009 0.000 2.569 644 S HA 0.612 5.081 4.470 -0.003 0.000 0.280 644 S C 1.145 175.741 174.600 -0.006 0.000 1.111 644 S CA -0.539 57.658 58.200 -0.006 0.000 0.887 644 S CB 1.514 64.711 63.200 -0.005 0.000 1.095 644 S HN 0.021 nan 8.310 nan 0.000 0.476 645 G N 0.775 109.573 108.800 -0.003 0.000 2.418 645 G HA2 0.085 4.043 3.960 -0.003 0.000 0.217 645 G HA3 0.085 4.043 3.960 -0.003 0.000 0.217 645 G C 1.211 176.111 174.900 -0.001 0.000 1.158 645 G CA 0.729 45.828 45.100 -0.002 0.000 0.771 645 G HN 1.210 nan 8.290 nan 0.000 0.545 646 A N 0.417 123.237 122.820 -0.000 0.000 2.218 646 A HA 0.634 4.952 4.320 -0.003 0.000 0.209 646 A C 2.493 180.077 177.584 0.000 0.000 1.168 646 A CA 1.272 53.309 52.037 0.001 0.000 0.804 646 A CB -0.211 18.790 19.000 0.001 0.000 0.834 646 A HN 0.588 nan 8.150 nan 0.000 0.482 647 A N -0.914 121.904 122.820 -0.002 0.000 2.015 647 A HA 0.097 4.415 4.320 -0.003 0.000 0.219 647 A C 1.080 178.663 177.584 -0.002 0.000 1.163 647 A CA 1.436 53.471 52.037 -0.003 0.000 0.646 647 A CB -0.079 18.918 19.000 -0.006 0.000 0.806 647 A HN 0.239 nan 8.150 nan 0.000 0.448 648 K N 0.644 121.043 120.400 -0.002 0.000 2.601 648 K HA 0.234 4.552 4.320 -0.003 0.000 0.249 648 K C -1.847 174.755 176.600 0.002 0.000 0.966 648 K CA -0.519 55.767 56.287 -0.001 0.000 0.827 648 K CB 1.084 33.579 32.500 -0.007 0.000 1.178 648 K HN 0.096 nan 8.250 nan 0.000 0.437 649 D N 4.474 124.878 120.400 0.007 0.000 2.352 649 D HA 0.047 4.685 4.640 -0.003 0.000 0.245 649 D C 0.674 176.982 176.300 0.013 0.000 1.224 649 D CA 0.011 54.017 54.000 0.010 0.000 0.879 649 D CB 1.191 41.998 40.800 0.013 0.000 1.057 649 D HN 0.324 nan 8.370 nan 0.000 0.491 650 V N 5.314 125.235 119.914 0.012 0.000 2.515 650 V HA -0.201 3.917 4.120 -0.003 0.000 0.250 650 V C 2.513 178.624 176.094 0.029 0.000 1.058 650 V CA 1.431 63.740 62.300 0.014 0.000 1.064 650 V CB -0.363 31.466 31.823 0.010 0.000 0.675 650 V HN 0.514 nan 8.190 nan 0.000 0.461 651 R N -0.429 120.091 120.500 0.032 0.000 2.096 651 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 651 R C 2.169 178.496 176.300 0.044 0.000 1.127 651 R CA 1.289 57.415 56.100 0.042 0.000 0.968 651 R CB -0.446 29.875 30.300 0.034 0.000 0.861 651 R HN 0.403 nan 8.270 nan 0.000 0.440 652 V N 0.457 120.391 119.914 0.034 0.000 2.453 652 V HA -0.128 3.991 4.120 -0.003 0.000 0.247 652 V C 2.279 178.397 176.094 0.040 0.000 1.048 652 V CA 1.718 64.038 62.300 0.034 0.000 1.049 652 V CB -0.512 31.326 31.823 0.025 0.000 0.672 652 V HN 0.388 nan 8.190 nan 0.000 0.457 653 A N -0.116 122.725 122.820 0.035 0.000 1.972 653 A HA -0.131 4.188 4.320 -0.003 0.000 0.219 653 A C 2.185 179.802 177.584 0.055 0.000 1.169 653 A CA 1.605 53.663 52.037 0.035 0.000 0.635 653 A CB -0.468 18.541 19.000 0.016 0.000 0.810 653 A HN 0.516 nan 8.150 nan 0.000 0.446 654 L N -0.790 120.476 121.223 0.072 0.000 2.240 654 L HA -0.108 4.230 4.340 -0.003 0.000 0.211 654 L C 1.843 178.826 176.870 0.189 0.000 1.106 654 L CA 0.854 55.777 54.840 0.138 0.000 0.793 654 L CB -0.500 41.652 42.059 0.155 0.000 0.927 654 L HN 0.281 nan 8.230 nan 0.000 0.446 655 D N 0.076 120.544 120.400 0.114 0.000 2.097 655 D HA -0.133 4.506 4.640 -0.003 0.000 0.197 655 D C 2.319 178.666 176.300 0.078 0.000 0.984 655 D CA 0.899 54.950 54.000 0.086 0.000 0.826 655 D CB -0.086 40.743 40.800 0.050 0.000 0.973 655 D HN 0.100 nan 8.370 nan 0.000 0.460 656 R N 0.122 120.661 120.500 0.065 0.000 2.105 656 R HA -0.081 4.257 4.340 -0.003 0.000 0.239 656 R C 2.192 178.526 176.300 0.056 0.000 1.135 656 R CA 0.565 56.692 56.100 0.046 0.000 0.967 656 R CB -0.703 29.624 30.300 0.046 0.000 0.861 656 R HN 0.281 nan 8.270 nan 0.000 0.442 657 M N 0.970 120.649 119.600 0.131 0.000 2.156 657 M HA -0.092 4.386 4.480 -0.003 0.000 0.264 657 M C 2.170 178.702 176.300 0.386 0.000 1.067 657 M CA 1.643 57.072 55.300 0.213 0.000 1.131 657 M CB -0.073 32.630 32.600 0.172 0.000 1.368 657 M HN -0.055 nan 8.290 nan 0.000 0.416 658 K N -0.181 120.462 120.400 0.406 0.000 2.057 658 K HA -0.232 4.086 4.320 -0.003 0.000 0.207 658 K C 2.026 178.668 176.600 0.069 0.000 1.049 658 K CA 1.866 58.300 56.287 0.244 0.000 0.931 658 K CB -0.330 32.213 32.500 0.072 0.000 0.714 658 K HN 0.517 nan 8.250 nan 0.000 0.440 659 E N -0.074 120.139 120.200 0.022 0.000 2.070 659 E HA -0.243 4.105 4.350 -0.003 0.000 0.197 659 E C 1.791 178.306 176.600 -0.143 0.000 1.004 659 E CA 1.306 57.677 56.400 -0.048 0.000 0.805 659 E CB -0.168 29.507 29.700 -0.042 0.000 0.744 659 E HN 0.472 nan 8.360 nan 0.000 0.451 660 A N 0.135 122.791 122.820 -0.275 0.000 1.902 660 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 660 A C 1.883 179.089 177.584 -0.630 0.000 1.181 660 A CA 1.229 52.888 52.037 -0.631 0.000 0.623 660 A CB -0.761 17.508 19.000 -1.219 0.000 0.818 660 A HN 0.317 nan 8.150 nan 0.000 0.443 661 F N 0.588 120.371 119.950 -0.279 0.000 2.259 661 F HA -0.077 4.448 4.527 -0.003 0.000 0.298 661 F C 1.997 177.705 175.800 -0.153 0.000 1.088 661 F CA 1.328 59.190 58.000 -0.229 0.000 1.358 661 F CB -0.276 38.602 39.000 -0.205 0.000 1.040 661 F HN 0.203 nan 8.300 nan 0.000 0.505 662 D N 0.146 120.558 120.400 0.019 0.000 2.144 662 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 662 D C 2.468 178.785 176.300 0.028 0.000 0.978 662 D CA 1.053 55.072 54.000 0.032 0.000 0.833 662 D CB -0.464 40.329 40.800 -0.012 0.000 0.961 662 D HN 0.234 nan 8.370 nan 0.000 0.470 663 L N 0.274 121.471 121.223 -0.043 0.000 2.093 663 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 663 L C 2.492 179.368 176.870 0.009 0.000 1.085 663 L CA 0.563 55.381 54.840 -0.036 0.000 0.755 663 L CB -0.274 41.722 42.059 -0.104 0.000 0.904 663 L HN 0.036 nan 8.230 nan 0.000 0.435 664 L N -0.698 120.498 121.223 -0.046 0.000 2.093 664 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 664 L C 2.638 179.642 176.870 0.223 0.000 1.085 664 L CA 1.215 56.087 54.840 0.053 0.000 0.755 664 L CB -1.037 40.923 42.059 -0.166 0.000 0.904 664 L HN 0.303 nan 8.230 nan 0.000 0.435 665 G N -0.556 108.355 108.800 0.186 0.000 2.408 665 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.217 665 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.217 665 G C 1.460 176.472 174.900 0.187 0.000 1.150 665 G CA 0.532 45.798 45.100 0.276 0.000 0.776 665 G HN 0.401 nan 8.290 nan 0.000 0.542 666 E N -0.738 119.545 120.200 0.139 0.000 2.110 666 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 666 E C 2.016 178.663 176.600 0.078 0.000 0.988 666 E CA 0.858 57.311 56.400 0.088 0.000 0.804 666 E CB -0.263 29.480 29.700 0.071 0.000 0.745 666 E HN 0.513 nan 8.360 nan 0.000 0.458 667 Y N 0.955 121.268 120.300 0.021 0.000 2.163 667 Y HA -0.196 4.352 4.550 -0.003 0.000 0.288 667 Y C 2.189 178.063 175.900 -0.042 0.000 1.136 667 Y CA 1.850 59.944 58.100 -0.011 0.000 1.147 667 Y CB -0.455 38.012 38.460 0.011 0.000 0.987 667 Y HN 0.053 nan 8.280 nan 0.000 0.509 668 V N -3.259 116.632 119.914 -0.037 0.000 2.548 668 V HA -0.151 3.967 4.120 -0.003 0.000 0.249 668 V C 1.994 177.965 176.094 -0.206 0.000 1.055 668 V CA 2.255 64.464 62.300 -0.151 0.000 1.065 668 V CB -1.409 30.522 31.823 0.180 0.000 0.681 668 V HN 0.417 nan 8.190 nan 0.000 0.462 669 T N 1.895 116.394 114.554 -0.092 0.000 2.708 669 T HA -0.146 4.202 4.350 -0.003 0.000 0.266 669 T C 2.150 176.754 174.700 -0.159 0.000 1.037 669 T CA 2.317 64.368 62.100 -0.082 0.000 1.146 669 T CB -0.441 68.422 68.868 -0.008 0.000 0.865 669 T HN 0.893 nan 8.240 nan 0.000 0.435 670 S N 1.129 116.706 115.700 -0.206 0.000 2.428 670 S HA -0.067 4.401 4.470 -0.003 0.000 0.230 670 S C 1.904 176.305 174.600 -0.331 0.000 1.014 670 S CA 0.504 58.576 58.200 -0.214 0.000 0.957 670 S CB -0.283 62.815 63.200 -0.169 0.000 0.784 670 S HN 0.321 nan 8.310 nan 0.000 0.499 671 Q N 1.002 120.456 119.800 -0.576 0.000 2.378 671 Q HA 0.201 4.539 4.340 -0.003 0.000 0.205 671 Q C 1.488 177.191 176.000 -0.495 0.000 0.954 671 Q CA 0.739 56.092 55.803 -0.749 0.000 0.901 671 Q CB -0.764 26.983 28.738 -1.650 0.000 0.981 671 Q HN 0.818 nan 8.270 nan 0.000 0.483 672 G N 1.239 109.851 108.800 -0.314 0.000 2.273 672 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.280 672 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.280 672 G C -0.578 174.314 174.900 -0.015 0.000 1.047 672 G CA -0.014 45.007 45.100 -0.131 0.000 0.869 672 G HN 0.155 nan 8.290 nan 0.000 0.502 673 Y N -0.115 120.123 120.300 -0.103 0.000 2.309 673 Y HA 0.449 4.997 4.550 -0.003 0.000 0.327 673 Y C 0.724 176.573 175.900 -0.085 0.000 1.172 673 Y CA -1.572 56.474 58.100 -0.090 0.000 1.280 673 Y CB 1.240 39.638 38.460 -0.103 0.000 1.234 673 Y HN 0.238 nan 8.280 nan 0.000 0.512 674 D N 1.357 121.806 120.400 0.082 0.000 2.499 674 D HA 0.264 4.902 4.640 -0.003 0.000 0.225 674 D C -0.870 175.397 176.300 -0.056 0.000 1.124 674 D CA 0.105 54.101 54.000 -0.007 0.000 0.938 674 D CB 0.257 41.046 40.800 -0.019 0.000 1.014 674 D HN 0.479 nan 8.370 nan 0.000 0.517 675 T N 2.204 116.706 114.554 -0.088 0.000 2.982 675 T HA 0.511 4.859 4.350 -0.003 0.000 0.321 675 T C -1.352 173.197 174.700 -0.252 0.000 1.229 675 T CA -0.910 61.091 62.100 -0.165 0.000 1.044 675 T CB 0.852 69.615 68.868 -0.176 0.000 1.184 675 T HN 0.420 nan 8.240 nan 0.000 0.477 676 R N 2.149 122.483 120.500 -0.277 0.000 2.888 676 R HA 0.715 5.053 4.340 -0.003 0.000 0.266 676 R C -1.478 174.682 176.300 -0.234 0.000 1.020 676 R CA -0.784 55.166 56.100 -0.249 0.000 0.963 676 R CB 1.077 31.258 30.300 -0.200 0.000 1.197 676 R HN 0.410 nan 8.270 nan 0.000 0.481 677 F N 0.057 120.115 119.950 0.180 0.000 2.450 677 F HA 0.666 5.191 4.527 -0.003 0.000 0.332 677 F C 0.167 176.165 175.800 0.329 0.000 1.093 677 F CA -0.714 57.449 58.000 0.272 0.000 1.003 677 F CB 2.243 41.411 39.000 0.280 0.000 1.151 677 F HN 0.743 nan 8.300 nan 0.000 0.474 678 A N 4.051 127.143 122.820 0.453 0.000 2.335 678 A HA 0.726 5.044 4.320 -0.003 0.000 0.304 678 A C -0.801 176.934 177.584 0.251 0.000 1.118 678 A CA -0.594 51.612 52.037 0.282 0.000 0.757 678 A CB 0.503 19.651 19.000 0.247 0.000 1.188 678 A HN 0.742 nan 8.150 nan 0.000 0.460 679 I N 1.804 122.477 120.570 0.170 0.000 2.416 679 I HA 0.163 4.331 4.170 -0.003 0.000 0.288 679 I C 0.611 176.832 176.117 0.174 0.000 1.051 679 I CA 0.128 61.522 61.300 0.157 0.000 1.375 679 I CB 1.206 39.223 38.000 0.028 0.000 1.407 679 I HN 0.728 nan 8.210 nan 0.000 0.516 680 E N 8.767 129.112 120.200 0.242 0.000 2.055 680 E HA 0.330 4.678 4.350 -0.003 0.000 0.274 680 E C -2.391 174.421 176.600 0.353 0.000 0.949 680 E CA -1.997 54.575 56.400 0.286 0.000 0.775 680 E CB 1.023 30.914 29.700 0.319 0.000 1.097 680 E HN 0.254 nan 8.360 nan 0.000 0.404 681 P HA 0.217 nan 4.420 nan 0.000 0.278 681 P C -1.303 176.178 177.300 0.300 0.000 1.238 681 P CA -0.365 62.881 63.100 0.243 0.000 0.794 681 P CB 0.888 32.696 31.700 0.179 0.000 0.955 682 K N 3.271 123.757 120.400 0.143 0.000 2.525 682 K HA 0.337 4.656 4.320 -0.003 0.000 0.254 682 K C -2.304 174.265 176.600 -0.051 0.000 0.934 682 K CA -1.983 54.260 56.287 -0.073 0.000 0.802 682 K CB 2.295 34.673 32.500 -0.204 0.000 1.295 682 K HN 0.104 nan 8.250 nan 0.000 0.433 683 P HA -0.088 nan 4.420 nan 0.000 0.220 683 P C -0.685 176.580 177.300 -0.058 0.000 1.152 683 P CA 0.906 63.973 63.100 -0.056 0.000 0.812 683 P CB 0.088 31.770 31.700 -0.028 0.000 0.792 684 N N -1.425 117.243 118.700 -0.053 0.000 3.116 684 N HA 0.088 4.826 4.740 -0.003 0.000 0.244 684 N C -1.346 174.152 175.510 -0.019 0.000 1.485 684 N CA -0.527 52.503 53.050 -0.034 0.000 0.884 684 N CB 1.400 39.877 38.487 -0.018 0.000 1.415 684 N HN -0.107 nan 8.380 nan 0.000 0.524 685 E N -0.073 120.129 120.200 0.003 0.000 7.439 685 E HA -0.091 4.257 4.350 -0.003 0.000 0.300 685 E C -2.197 174.447 176.600 0.073 0.000 0.813 685 E CA -0.111 56.308 56.400 0.032 0.000 1.419 685 E CB 0.182 29.908 29.700 0.044 0.000 0.921 685 E HN 0.590 nan 8.360 nan 0.000 0.266 686 P HA 0.018 nan 4.420 nan 0.000 0.245 686 P C 0.068 177.363 177.300 -0.008 0.000 1.206 686 P CA 0.366 63.480 63.100 0.023 0.000 0.781 686 P CB 0.303 32.023 31.700 0.034 0.000 0.994 687 R N -0.200 120.280 120.500 -0.033 0.000 2.532 687 R HA 0.380 4.719 4.340 -0.003 0.000 0.272 687 R C 1.911 178.195 176.300 -0.027 0.000 1.032 687 R CA -0.087 55.990 56.100 -0.039 0.000 1.089 687 R CB -0.689 29.572 30.300 -0.064 0.000 1.098 687 R HN -0.036 nan 8.270 nan 0.000 0.526 688 G N 0.650 109.437 108.800 -0.022 0.000 2.469 688 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.219 688 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.219 688 G C -0.027 174.860 174.900 -0.022 0.000 1.150 688 G CA 0.932 46.023 45.100 -0.015 0.000 0.763 688 G HN 0.496 nan 8.290 nan 0.000 0.561 689 D N -0.862 119.517 120.400 -0.035 0.000 2.934 689 D HA 0.456 5.094 4.640 -0.003 0.000 0.230 689 D C -0.804 175.456 176.300 -0.067 0.000 1.204 689 D CA -0.412 53.559 54.000 -0.048 0.000 0.873 689 D CB 2.448 43.221 40.800 -0.045 0.000 1.645 689 D HN 0.003 nan 8.370 nan 0.000 0.502 690 I N 1.840 122.360 120.570 -0.083 0.000 2.460 690 I HA 0.274 4.442 4.170 -0.003 0.000 0.298 690 I C 0.431 176.476 176.117 -0.119 0.000 0.989 690 I CA -0.809 60.426 61.300 -0.107 0.000 1.173 690 I CB 1.600 39.535 38.000 -0.109 0.000 1.338 690 I HN 0.119 nan 8.210 nan 0.000 0.456 691 L N 6.154 127.302 121.223 -0.125 0.000 2.461 691 L HA 0.184 4.522 4.340 -0.003 0.000 0.272 691 L C 0.288 177.068 176.870 -0.149 0.000 1.197 691 L CA -0.559 54.203 54.840 -0.131 0.000 0.836 691 L CB 0.150 42.133 42.059 -0.125 0.000 1.105 691 L HN 0.542 nan 8.230 nan 0.000 0.477 692 L N 2.199 123.328 121.223 -0.155 0.000 3.746 692 L HA -0.173 4.165 4.340 -0.003 0.000 0.542 692 L C -1.520 175.287 176.870 -0.105 0.000 1.268 692 L CA -0.479 54.296 54.840 -0.108 0.000 0.818 692 L CB -1.142 40.836 42.059 -0.135 0.000 1.472 692 L HN 0.627 nan 8.230 nan 0.000 0.843 693 P HA -0.074 nan 4.420 nan 0.000 0.226 693 P C 0.732 178.006 177.300 -0.043 0.000 1.153 693 P CA 1.716 64.710 63.100 -0.176 0.000 0.777 693 P CB 0.256 31.796 31.700 -0.268 0.000 0.794 694 T N -5.557 109.033 114.554 0.059 0.000 2.812 694 T HA 0.331 4.680 4.350 -0.003 0.000 0.294 694 T C 1.032 175.854 174.700 0.202 0.000 1.159 694 T CA -0.666 61.542 62.100 0.180 0.000 1.008 694 T CB 1.309 70.322 68.868 0.242 0.000 1.289 694 T HN -0.295 nan 8.240 nan 0.000 0.514 695 V N 1.383 121.398 119.914 0.169 0.000 2.278 695 V HA -0.087 4.032 4.120 -0.003 0.000 0.251 695 V C 2.873 179.030 176.094 0.105 0.000 1.062 695 V CA 2.830 65.202 62.300 0.120 0.000 1.038 695 V CB -1.408 30.459 31.823 0.074 0.000 0.646 695 V HN 1.097 nan 8.190 nan 0.000 0.447 696 G N -1.385 107.476 108.800 0.101 0.000 2.418 696 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.217 696 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.217 696 G C 1.277 176.184 174.900 0.012 0.000 1.158 696 G CA 1.117 46.233 45.100 0.027 0.000 0.771 696 G HN 0.640 nan 8.290 nan 0.000 0.545 697 H N 0.695 119.794 119.070 0.049 0.000 2.389 697 H HA 0.205 4.759 4.556 -0.003 0.000 0.299 697 H C 2.807 178.176 175.328 0.068 0.000 1.081 697 H CA 1.256 57.334 56.048 0.051 0.000 1.345 697 H CB -0.145 29.634 29.762 0.028 0.000 1.393 697 H HN 0.404 nan 8.280 nan 0.000 0.520 698 A N 0.702 123.629 122.820 0.179 0.000 1.898 698 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 698 A C 2.281 179.942 177.584 0.128 0.000 1.181 698 A CA 1.129 53.244 52.037 0.129 0.000 0.620 698 A CB -0.715 18.338 19.000 0.089 0.000 0.819 698 A HN 0.323 nan 8.150 nan 0.000 0.442 699 L N -0.789 120.484 121.223 0.082 0.000 2.046 699 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 699 L C 3.079 179.975 176.870 0.044 0.000 1.077 699 L CA 1.072 55.938 54.840 0.044 0.000 0.747 699 L CB -0.521 41.560 42.059 0.037 0.000 0.896 699 L HN 0.440 nan 8.230 nan 0.000 0.432 700 A N -0.294 122.562 122.820 0.060 0.000 1.930 700 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 700 A C 2.160 179.783 177.584 0.066 0.000 1.175 700 A CA 1.309 53.374 52.037 0.046 0.000 0.627 700 A CB -0.761 18.259 19.000 0.032 0.000 0.815 700 A HN 0.408 nan 8.150 nan 0.000 0.443 701 F N 0.686 120.614 119.950 -0.037 0.000 2.134 701 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 701 F C 1.873 177.602 175.800 -0.119 0.000 1.097 701 F CA 1.570 59.534 58.000 -0.060 0.000 1.264 701 F CB -0.233 38.738 39.000 -0.050 0.000 1.001 701 F HN 0.175 nan 8.300 nan 0.000 0.479 702 I N 0.364 120.832 120.570 -0.170 0.000 2.264 702 I HA -0.264 3.904 4.170 -0.003 0.000 0.248 702 I C 2.040 177.992 176.117 -0.275 0.000 1.111 702 I CA 1.198 62.321 61.300 -0.294 0.000 1.382 702 I CB -0.473 37.466 38.000 -0.102 0.000 1.060 702 I HN 0.124 nan 8.210 nan 0.000 0.418 703 E N 0.493 120.589 120.200 -0.174 0.000 2.338 703 E HA -0.168 4.181 4.350 -0.003 0.000 0.197 703 E C 1.773 178.274 176.600 -0.166 0.000 1.007 703 E CA 0.730 57.054 56.400 -0.127 0.000 0.849 703 E CB -0.120 29.538 29.700 -0.070 0.000 0.774 703 E HN 0.287 nan 8.360 nan 0.000 0.506 704 R N -0.241 120.096 120.500 -0.271 0.000 2.334 704 R HA 0.245 4.583 4.340 -0.003 0.000 0.216 704 R C 0.549 176.649 176.300 -0.334 0.000 0.905 704 R CA -0.033 55.908 56.100 -0.265 0.000 1.064 704 R CB 0.060 30.204 30.300 -0.260 0.000 1.046 704 R HN 0.041 nan 8.270 nan 0.000 0.508 705 L N 0.030 121.002 121.223 -0.417 0.000 2.439 705 L HA 0.183 4.521 4.340 -0.003 0.000 0.261 705 L C 1.825 178.588 176.870 -0.178 0.000 1.153 705 L CA -0.134 54.475 54.840 -0.385 0.000 0.808 705 L CB 0.791 42.481 42.059 -0.615 0.000 1.126 705 L HN 0.167 nan 8.230 nan 0.000 0.460 706 E N 1.100 121.239 120.200 -0.103 0.000 2.077 706 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 706 E C 0.440 177.064 176.600 0.040 0.000 0.989 706 E CA 1.201 57.589 56.400 -0.020 0.000 0.800 706 E CB 0.306 30.008 29.700 0.003 0.000 0.746 706 E HN 0.433 nan 8.360 nan 0.000 0.452 707 R N 0.063 120.641 120.500 0.130 0.000 2.724 707 R HA 0.187 4.526 4.340 -0.003 0.000 0.284 707 R C -2.167 174.310 176.300 0.294 0.000 1.481 707 R CA -1.476 54.740 56.100 0.194 0.000 1.652 707 R CB 1.113 31.547 30.300 0.224 0.000 1.175 707 R HN 0.107 nan 8.270 nan 0.000 0.613 708 P HA -0.256 nan 4.420 nan 0.000 0.217 708 P C 1.153 178.627 177.300 0.290 0.000 1.148 708 P CA 1.135 64.348 63.100 0.189 0.000 0.828 708 P CB 0.281 32.012 31.700 0.051 0.000 0.783 709 E N -0.270 120.058 120.200 0.214 0.000 2.333 709 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 709 E C 1.479 178.221 176.600 0.237 0.000 1.007 709 E CA 1.013 57.534 56.400 0.202 0.000 0.845 709 E CB -1.070 28.702 29.700 0.120 0.000 0.766 709 E HN 0.234 nan 8.360 nan 0.000 0.507 710 L N -0.020 121.309 121.223 0.177 0.000 2.599 710 L HA 0.121 4.459 4.340 -0.003 0.000 0.230 710 L C -0.229 176.617 176.870 -0.041 0.000 1.141 710 L CA 0.541 55.369 54.840 -0.021 0.000 0.877 710 L CB -0.226 41.703 42.059 -0.218 0.000 1.009 710 L HN 0.014 nan 8.230 nan 0.000 0.447 711 Y N -1.930 118.602 120.300 0.386 0.000 2.477 711 Y HA 0.694 5.242 4.550 -0.003 0.000 0.347 711 Y C 0.639 176.382 175.900 -0.262 0.000 0.981 711 Y CA -0.855 57.378 58.100 0.222 0.000 1.033 711 Y CB 1.517 39.998 38.460 0.035 0.000 1.245 711 Y HN -0.182 nan 8.280 nan 0.000 0.455 712 G N 0.333 108.793 108.800 -0.566 0.000 3.021 712 G HA2 0.673 4.631 3.960 -0.003 0.000 0.290 712 G HA3 0.673 4.631 3.960 -0.003 0.000 0.290 712 G C -1.463 173.197 174.900 -0.401 0.000 1.291 712 G CA -0.717 43.733 45.100 -1.084 0.000 0.834 712 G HN 0.757 nan 8.290 nan 0.000 0.564 713 V N -1.865 117.881 119.914 -0.279 0.000 2.815 713 V HA 0.782 4.900 4.120 -0.003 0.000 0.314 713 V C -0.765 175.368 176.094 0.065 0.000 1.064 713 V CA -1.211 61.066 62.300 -0.037 0.000 0.952 713 V CB 1.928 33.748 31.823 -0.005 0.000 1.020 713 V HN 0.633 nan 8.190 nan 0.000 0.439 714 N N 3.340 122.118 118.700 0.131 0.000 2.851 714 N HA 0.541 5.280 4.740 -0.003 0.000 0.248 714 N C -2.943 172.671 175.510 0.174 0.000 1.221 714 N CA -1.877 51.284 53.050 0.185 0.000 0.847 714 N CB 1.312 39.913 38.487 0.190 0.000 1.150 714 N HN 0.514 nan 8.380 nan 0.000 0.507 715 P HA 0.145 nan 4.420 nan 0.000 0.275 715 P C -0.914 176.541 177.300 0.259 0.000 1.228 715 P CA -0.046 63.208 63.100 0.256 0.000 0.786 715 P CB 0.816 32.674 31.700 0.263 0.000 0.927 716 E N 1.451 121.726 120.200 0.125 0.000 2.210 716 E HA 0.203 4.551 4.350 -0.003 0.000 0.266 716 E C 0.612 176.885 176.600 -0.546 0.000 0.883 716 E CA -0.746 55.505 56.400 -0.249 0.000 0.761 716 E CB 1.335 30.613 29.700 -0.703 0.000 1.156 716 E HN 0.005 nan 8.360 nan 0.000 0.412 717 V N 4.067 123.377 119.914 -1.008 0.000 2.231 717 V HA -0.298 3.820 4.120 -0.003 0.000 0.250 717 V C 2.021 177.763 176.094 -0.588 0.000 1.058 717 V CA 2.608 64.077 62.300 -1.385 0.000 1.022 717 V CB -0.776 30.626 31.823 -0.701 0.000 0.640 717 V HN 0.938 nan 8.190 nan 0.000 0.445 718 G N -1.849 106.758 108.800 -0.321 0.000 2.432 718 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.219 718 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.219 718 G C 1.288 176.200 174.900 0.021 0.000 1.135 718 G CA 0.968 45.992 45.100 -0.127 0.000 0.767 718 G HN 0.693 nan 8.290 nan 0.000 0.550 719 H N 0.055 119.066 119.070 -0.098 0.000 2.357 719 H HA -0.018 4.536 4.556 -0.003 0.000 0.301 719 H C 2.465 177.811 175.328 0.030 0.000 1.082 719 H CA 0.926 56.960 56.048 -0.024 0.000 1.342 719 H CB 0.327 30.096 29.762 0.012 0.000 1.389 719 H HN 0.256 nan 8.280 nan 0.000 0.511 720 E N 1.029 121.356 120.200 0.212 0.000 2.152 720 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 720 E C 2.044 178.723 176.600 0.132 0.000 0.983 720 E CA 0.659 57.186 56.400 0.212 0.000 0.818 720 E CB -0.097 29.825 29.700 0.369 0.000 0.758 720 E HN 0.626 nan 8.360 nan 0.000 0.467 721 Q N -0.169 119.680 119.800 0.081 0.000 2.297 721 Q HA 0.042 4.381 4.340 -0.003 0.000 0.204 721 Q C 2.008 178.021 176.000 0.021 0.000 0.962 721 Q CA 0.647 56.473 55.803 0.038 0.000 0.879 721 Q CB -0.102 28.634 28.738 -0.004 0.000 0.947 721 Q HN 0.273 nan 8.270 nan 0.000 0.462 722 M N -0.575 119.039 119.600 0.024 0.000 2.476 722 M HA -0.051 4.427 4.480 -0.003 0.000 0.262 722 M C 1.598 177.910 176.300 0.019 0.000 1.079 722 M CA 0.851 56.156 55.300 0.009 0.000 1.104 722 M CB 0.223 32.824 32.600 0.001 0.000 1.409 722 M HN 0.111 nan 8.290 nan 0.000 0.467 723 A N -0.415 122.427 122.820 0.036 0.000 2.387 723 A HA 0.495 4.813 4.320 -0.003 0.000 0.234 723 A C 1.509 179.115 177.584 0.037 0.000 1.253 723 A CA 0.422 52.481 52.037 0.037 0.000 0.894 723 A CB -0.534 18.497 19.000 0.052 0.000 0.963 723 A HN 0.572 nan 8.150 nan 0.000 0.508 724 G N -0.508 108.311 108.800 0.032 0.000 2.179 724 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.257 724 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.257 724 G C 0.113 175.029 174.900 0.028 0.000 1.010 724 G CA 0.636 45.751 45.100 0.025 0.000 0.736 724 G HN 0.470 nan 8.290 nan 0.000 0.513 725 L N -0.175 121.078 121.223 0.050 0.000 2.399 725 L HA 0.391 4.730 4.340 -0.003 0.000 0.265 725 L C 0.766 177.664 176.870 0.047 0.000 1.089 725 L CA -1.071 53.800 54.840 0.051 0.000 0.802 725 L CB 0.828 42.938 42.059 0.085 0.000 1.180 725 L HN 0.142 nan 8.230 nan 0.000 0.454 726 N N 1.004 119.696 118.700 -0.013 0.000 2.402 726 N HA -0.016 4.722 4.740 -0.003 0.000 0.252 726 N C 0.443 175.977 175.510 0.040 0.000 1.118 726 N CA 0.092 53.096 53.050 -0.077 0.000 0.945 726 N CB 0.601 38.841 38.487 -0.411 0.000 1.147 726 N HN 0.509 nan 8.380 nan 0.000 0.495 727 F N 6.996 126.941 119.950 -0.009 0.000 2.084 727 F HA 0.090 4.615 4.527 -0.003 0.000 0.296 727 F C -0.875 174.957 175.800 0.054 0.000 1.111 727 F CA 0.934 58.954 58.000 0.033 0.000 1.224 727 F CB -0.888 38.140 39.000 0.046 0.000 0.991 727 F HN 0.472 nan 8.300 nan 0.000 0.471 728 P HA -0.220 nan 4.420 nan 0.000 0.217 728 P C 1.227 178.544 177.300 0.027 0.000 1.151 728 P CA 2.145 65.254 63.100 0.015 0.000 0.849 728 P CB -0.346 31.444 31.700 0.149 0.000 0.787 729 H N -1.800 117.208 119.070 -0.104 0.000 2.389 729 H HA -0.022 4.533 4.556 -0.002 0.000 0.299 729 H C 2.213 177.460 175.328 -0.135 0.000 1.081 729 H CA 0.800 56.779 56.048 -0.116 0.000 1.345 729 H CB -0.492 29.214 29.762 -0.094 0.000 1.393 729 H HN 0.191 nan 8.280 nan 0.000 0.520 730 G N 1.267 110.049 108.800 -0.031 0.000 2.402 730 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.216 730 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.216 730 G C 1.569 176.354 174.900 -0.192 0.000 1.162 730 G CA 0.430 45.469 45.100 -0.102 0.000 0.777 730 G HN 0.164 nan 8.290 nan 0.000 0.539 731 I N 1.949 122.306 120.570 -0.356 0.000 2.315 731 I HA -0.082 4.086 4.170 -0.003 0.000 0.248 731 I C 3.219 179.252 176.117 -0.139 0.000 1.117 731 I CA 1.014 62.122 61.300 -0.320 0.000 1.404 731 I CB -1.306 36.427 38.000 -0.445 0.000 1.071 731 I HN 0.252 nan 8.210 nan 0.000 0.419 732 A N 0.043 122.805 122.820 -0.095 0.000 1.933 732 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 732 A C 2.353 179.941 177.584 0.007 0.000 1.175 732 A CA 1.821 53.832 52.037 -0.042 0.000 0.628 732 A CB -0.690 18.262 19.000 -0.081 0.000 0.814 732 A HN 0.534 nan 8.150 nan 0.000 0.444 733 Q N -0.747 119.043 119.800 -0.017 0.000 2.123 733 Q HA -0.037 4.301 4.340 -0.003 0.000 0.199 733 Q C 2.162 178.244 176.000 0.137 0.000 0.966 733 Q CA 1.286 57.125 55.803 0.059 0.000 0.845 733 Q CB -0.314 28.423 28.738 -0.002 0.000 0.907 733 Q HN 0.609 nan 8.270 nan 0.000 0.439 734 A N 0.574 123.422 122.820 0.047 0.000 1.902 734 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 734 A C 1.997 179.619 177.584 0.064 0.000 1.181 734 A CA 1.078 53.137 52.037 0.035 0.000 0.623 734 A CB -0.634 18.351 19.000 -0.025 0.000 0.818 734 A HN 0.434 nan 8.150 nan 0.000 0.443 735 L N -2.663 118.599 121.223 0.067 0.000 2.056 735 L HA -0.184 4.155 4.340 -0.003 0.000 0.207 735 L C 2.499 179.450 176.870 0.135 0.000 1.078 735 L CA 1.570 56.464 54.840 0.091 0.000 0.749 735 L CB -0.508 41.595 42.059 0.075 0.000 0.901 735 L HN 0.748 nan 8.230 nan 0.000 0.433 736 W N 0.905 122.195 121.300 -0.017 0.000 2.342 736 W HA -0.248 4.411 4.660 -0.002 0.000 0.297 736 W C 2.313 178.830 176.519 -0.004 0.000 1.213 736 W CA 1.671 59.008 57.345 -0.014 0.000 1.251 736 W CB -0.062 29.379 29.460 -0.031 0.000 1.136 736 W HN 0.094 nan 8.180 nan 0.000 0.526 737 A N -0.020 122.845 122.820 0.076 0.000 2.206 737 A HA 0.313 4.631 4.320 -0.003 0.000 0.211 737 A C 1.777 179.320 177.584 -0.068 0.000 1.158 737 A CA 1.134 53.122 52.037 -0.082 0.000 0.761 737 A CB -1.217 17.811 19.000 0.047 0.000 0.801 737 A HN 0.955 nan 8.150 nan 0.000 0.473 738 G N -0.707 108.088 108.800 -0.009 0.000 2.176 738 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.252 738 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.252 738 G C 0.497 175.476 174.900 0.131 0.000 1.024 738 G CA 0.605 45.736 45.100 0.051 0.000 0.755 738 G HN 0.365 nan 8.290 nan 0.000 0.507 739 K N -0.866 119.575 120.400 0.069 0.000 2.506 739 K HA 0.281 4.599 4.320 -0.003 0.000 0.204 739 K C 0.560 177.127 176.600 -0.054 0.000 1.045 739 K CA -0.457 55.789 56.287 -0.069 0.000 1.074 739 K CB 0.769 33.172 32.500 -0.161 0.000 0.842 739 K HN 0.398 nan 8.250 nan 0.000 0.514 740 L N 1.958 123.263 121.223 0.138 0.000 2.356 740 L HA 0.223 4.562 4.340 -0.003 0.000 0.282 740 L C 0.348 177.469 176.870 0.418 0.000 1.132 740 L CA 0.023 54.957 54.840 0.157 0.000 0.923 740 L CB -0.193 41.899 42.059 0.054 0.000 1.278 740 L HN -0.085 nan 8.230 nan 0.000 0.436 741 F N 2.653 122.703 119.950 0.168 0.000 2.512 741 F HA 0.194 4.719 4.527 -0.003 0.000 0.296 741 F C 1.201 177.177 175.800 0.294 0.000 1.110 741 F CA 0.134 58.251 58.000 0.195 0.000 1.446 741 F CB -0.536 38.552 39.000 0.148 0.000 1.092 741 F HN 0.546 nan 8.300 nan 0.000 0.554 742 H N -1.826 117.443 119.070 0.331 0.000 2.967 742 H HA 0.458 5.012 4.556 -0.003 0.000 0.318 742 H C -1.518 173.886 175.328 0.127 0.000 1.375 742 H CA -0.706 55.490 56.048 0.248 0.000 1.132 742 H CB 2.034 31.886 29.762 0.151 0.000 1.848 742 H HN -0.066 nan 8.280 nan 0.000 0.524 743 I N 1.927 122.462 120.570 -0.060 0.000 2.752 743 I HA 0.197 4.366 4.170 -0.003 0.000 0.295 743 I C -1.535 174.576 176.117 -0.009 0.000 1.219 743 I CA -0.622 60.661 61.300 -0.028 0.000 1.030 743 I CB 2.185 40.054 38.000 -0.219 0.000 1.259 743 I HN 0.448 nan 8.210 nan 0.000 0.423 744 D N 7.622 128.056 120.400 0.056 0.000 2.344 744 D HA 0.503 5.141 4.640 -0.003 0.000 0.239 744 D C -0.851 175.370 176.300 -0.132 0.000 1.064 744 D CA 0.035 54.045 54.000 0.016 0.000 0.829 744 D CB 2.208 43.050 40.800 0.070 0.000 1.129 744 D HN 0.316 nan 8.370 nan 0.000 0.506 745 L N 3.342 124.427 121.223 -0.231 0.000 2.296 745 L HA 0.493 4.831 4.340 -0.003 0.000 0.286 745 L C 0.282 177.180 176.870 0.047 0.000 1.023 745 L CA -0.640 54.064 54.840 -0.226 0.000 0.812 745 L CB 0.776 42.455 42.059 -0.633 0.000 1.223 745 L HN 0.419 nan 8.230 nan 0.000 0.421 746 N N 1.879 120.665 118.700 0.142 0.000 3.517 746 N HA 0.600 5.338 4.740 -0.003 0.000 0.329 746 N C -0.899 174.694 175.510 0.140 0.000 1.569 746 N CA -0.514 52.650 53.050 0.191 0.000 0.852 746 N CB 1.132 39.674 38.487 0.091 0.000 1.955 746 N HN 0.454 nan 8.380 nan 0.000 0.555 747 G N -1.532 107.292 108.800 0.040 0.000 2.619 747 G HA2 0.568 4.526 3.960 -0.003 0.000 0.296 747 G HA3 0.568 4.526 3.960 -0.003 0.000 0.296 747 G C -1.834 173.027 174.900 -0.065 0.000 1.334 747 G CA -0.322 44.759 45.100 -0.032 0.000 0.934 747 G HN 0.664 nan 8.290 nan 0.000 0.476 748 Q N -0.384 119.365 119.800 -0.084 0.000 2.284 748 Q HA 0.517 4.856 4.340 -0.003 0.000 0.269 748 Q C -0.590 175.355 176.000 -0.092 0.000 1.026 748 Q CA -0.662 55.077 55.803 -0.107 0.000 0.831 748 Q CB 1.820 30.496 28.738 -0.103 0.000 1.322 748 Q HN 0.695 nan 8.270 nan 0.000 0.419 749 S N 2.051 117.690 115.700 -0.101 0.000 3.334 749 S HA 0.755 5.224 4.470 -0.003 0.000 0.188 749 S C 0.553 175.116 174.600 -0.062 0.000 1.404 749 S CA 0.037 58.194 58.200 -0.070 0.000 1.040 749 S CB -0.139 63.027 63.200 -0.056 0.000 1.352 749 S HN 1.418 nan 8.310 nan 0.000 0.501 750 G N 1.755 110.522 108.800 -0.055 0.000 2.549 750 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.404 750 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.404 750 G C -0.752 174.123 174.900 -0.041 0.000 1.292 750 G CA -0.814 44.265 45.100 -0.036 0.000 0.935 750 G HN 0.648 nan 8.290 nan 0.000 0.512 751 I N 2.179 122.738 120.570 -0.018 0.000 2.308 751 I HA 0.471 4.639 4.170 -0.003 0.000 0.293 751 I C 0.728 176.846 176.117 0.002 0.000 1.078 751 I CA 0.145 61.440 61.300 -0.008 0.000 1.292 751 I CB 0.358 38.362 38.000 0.006 0.000 1.423 751 I HN 0.840 nan 8.210 nan 0.000 0.493 752 K N 5.120 125.513 120.400 -0.012 0.000 2.756 752 K HA 0.283 4.602 4.320 -0.003 0.000 0.286 752 K C -0.861 175.750 176.600 0.018 0.000 1.029 752 K CA -1.046 55.266 56.287 0.041 0.000 0.791 752 K CB 0.579 33.111 32.500 0.052 0.000 1.481 752 K HN 0.209 nan 8.250 nan 0.000 0.360 753 Y N 0.422 120.734 120.300 0.019 0.000 2.709 753 Y HA 0.139 4.686 4.550 -0.004 0.000 0.348 753 Y C 0.046 175.950 175.900 0.006 0.000 1.267 753 Y CA -0.305 57.805 58.100 0.017 0.000 1.486 753 Y CB -0.067 38.414 38.460 0.036 0.000 1.356 753 Y HN 0.656 nan 8.280 nan 0.000 0.639 754 D N 1.911 122.259 120.400 -0.088 0.000 2.348 754 D HA 0.049 4.687 4.640 -0.003 0.000 0.259 754 D C 0.352 176.507 176.300 -0.241 0.000 1.296 754 D CA 0.284 54.190 54.000 -0.156 0.000 0.931 754 D CB 0.616 41.396 40.800 -0.033 0.000 1.067 754 D HN 0.701 nan 8.370 nan 0.000 0.503 755 Q N 1.962 121.535 119.800 -0.378 0.000 2.163 755 Q HA -0.028 4.311 4.340 -0.003 0.000 0.198 755 Q C -0.065 175.847 176.000 -0.147 0.000 0.954 755 Q CA 0.416 56.043 55.803 -0.294 0.000 0.851 755 Q CB 0.330 28.872 28.738 -0.326 0.000 0.928 755 Q HN 0.530 nan 8.270 nan 0.000 0.459 756 D N 0.574 120.902 120.400 -0.120 0.000 2.689 756 D HA -0.166 4.472 4.640 -0.003 0.000 0.237 756 D C -0.636 175.676 176.300 0.020 0.000 1.148 756 D CA 0.671 54.632 54.000 -0.066 0.000 0.656 756 D CB -1.438 39.274 40.800 -0.146 0.000 1.050 756 D HN 0.257 nan 8.370 nan 0.000 0.426 757 L N -0.325 120.912 121.223 0.024 0.000 2.474 757 L HA 0.135 4.473 4.340 -0.003 0.000 0.259 757 L C 1.782 178.752 176.870 0.167 0.000 1.232 757 L CA -0.317 54.571 54.840 0.080 0.000 0.821 757 L CB 0.260 42.325 42.059 0.010 0.000 1.108 757 L HN 0.135 nan 8.230 nan 0.000 0.495 758 R N 0.717 121.307 120.500 0.151 0.000 2.643 758 R HA 0.092 4.430 4.340 -0.003 0.000 0.270 758 R C -0.397 175.885 176.300 -0.030 0.000 1.061 758 R CA -0.602 55.481 56.100 -0.028 0.000 1.107 758 R CB 0.296 30.498 30.300 -0.163 0.000 0.999 758 R HN 0.345 nan 8.270 nan 0.000 0.460 759 F N 1.981 121.820 119.950 -0.185 0.000 2.607 759 F HA 0.213 4.739 4.527 -0.002 0.000 0.374 759 F C 1.344 177.091 175.800 -0.088 0.000 1.104 759 F CA 1.901 59.862 58.000 -0.065 0.000 1.296 759 F CB 0.616 39.678 39.000 0.104 0.000 1.085 759 F HN 0.947 nan 8.300 nan 0.000 0.584 760 G N 3.135 111.391 108.800 -0.906 0.000 2.349 760 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.213 760 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.213 760 G C 0.310 174.992 174.900 -0.363 0.000 1.044 760 G CA -0.024 44.663 45.100 -0.688 0.000 0.633 760 G HN 1.323 nan 8.290 nan 0.000 0.506 761 A N 0.341 123.017 122.820 -0.241 0.000 2.346 761 A HA 0.790 5.108 4.320 -0.003 0.000 0.252 761 A C 1.971 179.477 177.584 -0.130 0.000 1.089 761 A CA 2.066 54.015 52.037 -0.147 0.000 0.797 761 A CB 0.033 18.980 19.000 -0.088 0.000 1.047 761 A HN 2.601 nan 8.150 nan 0.000 0.494 762 G N 0.026 108.769 108.800 -0.095 0.000 2.552 762 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.267 762 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.267 762 G C -0.056 174.796 174.900 -0.081 0.000 1.174 762 G CA 0.497 45.548 45.100 -0.081 0.000 0.955 762 G HN 1.188 nan 8.290 nan 0.000 0.546 763 D N 1.549 121.907 120.400 -0.071 0.000 2.422 763 D HA 0.415 5.053 4.640 -0.003 0.000 0.227 763 D C 1.538 177.794 176.300 -0.073 0.000 1.190 763 D CA -0.321 53.649 54.000 -0.050 0.000 0.905 763 D CB 0.984 41.776 40.800 -0.014 0.000 1.034 763 D HN 0.412 nan 8.370 nan 0.000 0.507 764 L N 5.401 126.565 121.223 -0.099 0.000 2.046 764 L HA -0.063 4.276 4.340 -0.003 0.000 0.208 764 L C 2.055 178.863 176.870 -0.103 0.000 1.077 764 L CA 1.565 56.321 54.840 -0.141 0.000 0.747 764 L CB -0.189 41.781 42.059 -0.149 0.000 0.896 764 L HN 0.320 nan 8.230 nan 0.000 0.432 765 R N -0.378 120.085 120.500 -0.061 0.000 2.115 765 R HA -0.022 4.316 4.340 -0.003 0.000 0.230 765 R C 2.130 178.505 176.300 0.125 0.000 1.111 765 R CA 1.191 57.271 56.100 -0.034 0.000 0.976 765 R CB -0.745 29.578 30.300 0.040 0.000 0.870 765 R HN 0.527 nan 8.270 nan 0.000 0.445 766 A N 1.134 124.050 122.820 0.161 0.000 1.969 766 A HA -0.026 4.293 4.320 -0.003 0.000 0.218 766 A C 2.360 180.069 177.584 0.208 0.000 1.169 766 A CA 1.479 53.661 52.037 0.241 0.000 0.635 766 A CB -0.368 18.737 19.000 0.176 0.000 0.810 766 A HN 0.337 nan 8.150 nan 0.000 0.445 767 A N -0.904 121.967 122.820 0.084 0.000 1.902 767 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 767 A C 2.031 179.660 177.584 0.074 0.000 1.181 767 A CA 1.593 53.664 52.037 0.056 0.000 0.623 767 A CB -0.713 18.078 19.000 -0.349 0.000 0.818 767 A HN 0.726 nan 8.150 nan 0.000 0.443 768 F N -0.853 118.984 119.950 -0.188 0.000 2.102 768 F HA -0.165 4.360 4.527 -0.003 0.000 0.298 768 F C 1.982 177.614 175.800 -0.280 0.000 1.105 768 F CA 1.720 59.525 58.000 -0.325 0.000 1.239 768 F CB -0.476 38.187 39.000 -0.562 0.000 0.991 768 F HN 0.385 nan 8.300 nan 0.000 0.474 769 W N -0.131 121.162 121.300 -0.011 0.000 2.402 769 W HA -0.100 4.558 4.660 -0.004 0.000 0.286 769 W C 2.160 178.628 176.519 -0.085 0.000 1.221 769 W CA 0.436 57.714 57.345 -0.112 0.000 1.257 769 W CB -0.496 28.988 29.460 0.039 0.000 1.120 769 W HN 0.137 nan 8.180 nan 0.000 0.551 770 L N 0.174 121.518 121.223 0.202 0.000 1.994 770 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 770 L C 2.127 179.039 176.870 0.071 0.000 1.071 770 L CA 1.869 56.817 54.840 0.181 0.000 0.745 770 L CB -1.166 41.088 42.059 0.324 0.000 0.892 770 L HN -0.142 nan 8.230 nan 0.000 0.431 771 V N 0.103 120.006 119.914 -0.018 0.000 2.343 771 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 771 V C 2.356 178.360 176.094 -0.151 0.000 1.051 771 V CA 1.905 64.115 62.300 -0.149 0.000 1.036 771 V CB -0.898 30.714 31.823 -0.351 0.000 0.654 771 V HN 0.610 nan 8.190 nan 0.000 0.451 772 D N -0.035 120.209 120.400 -0.260 0.000 2.116 772 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 772 D C 2.124 178.411 176.300 -0.022 0.000 0.998 772 D CA 1.593 55.475 54.000 -0.196 0.000 0.836 772 D CB -0.186 40.425 40.800 -0.314 0.000 0.951 772 D HN 0.338 nan 8.370 nan 0.000 0.449 773 L N -0.116 121.122 121.223 0.025 0.000 2.056 773 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 773 L C 2.446 179.344 176.870 0.047 0.000 1.078 773 L CA 0.899 55.767 54.840 0.047 0.000 0.749 773 L CB -0.244 41.840 42.059 0.042 0.000 0.901 773 L HN 0.255 nan 8.230 nan 0.000 0.433 774 L N -0.769 120.486 121.223 0.053 0.000 2.056 774 L HA -0.197 4.141 4.340 -0.003 0.000 0.207 774 L C 2.652 179.608 176.870 0.143 0.000 1.078 774 L CA 0.988 55.892 54.840 0.106 0.000 0.749 774 L CB -0.471 41.682 42.059 0.157 0.000 0.901 774 L HN 0.267 nan 8.230 nan 0.000 0.433 775 E N -0.077 120.184 120.200 0.102 0.000 2.072 775 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 775 E C 2.400 179.038 176.600 0.064 0.000 0.982 775 E CA 1.539 57.992 56.400 0.088 0.000 0.803 775 E CB -0.195 29.538 29.700 0.055 0.000 0.755 775 E HN 0.486 nan 8.360 nan 0.000 0.453 776 S N 0.568 116.299 115.700 0.052 0.000 2.428 776 S HA 0.082 4.550 4.470 -0.003 0.000 0.230 776 S C 2.069 176.702 174.600 0.055 0.000 1.014 776 S CA 0.781 59.011 58.200 0.049 0.000 0.957 776 S CB 0.036 63.265 63.200 0.049 0.000 0.784 776 S HN 0.194 nan 8.310 nan 0.000 0.499 777 A N 1.137 123.998 122.820 0.068 0.000 2.167 777 A HA 0.513 4.831 4.320 -0.003 0.000 0.214 777 A C 1.761 179.394 177.584 0.082 0.000 1.151 777 A CA 0.587 52.668 52.037 0.074 0.000 0.735 777 A CB -1.270 17.780 19.000 0.084 0.000 0.802 777 A HN 1.562 nan 8.150 nan 0.000 0.467 778 G N -1.598 107.252 108.800 0.084 0.000 2.225 778 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.264 778 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.264 778 G C -0.022 174.927 174.900 0.082 0.000 1.060 778 G CA 0.173 45.310 45.100 0.063 0.000 0.833 778 G HN 1.063 nan 8.290 nan 0.000 0.498 779 Y N 0.607 120.909 120.300 0.005 0.000 2.721 779 Y HA 0.330 4.878 4.550 -0.002 0.000 0.329 779 Y C 1.085 176.966 175.900 -0.033 0.000 1.211 779 Y CA 0.884 58.981 58.100 -0.004 0.000 1.512 779 Y CB 0.568 39.029 38.460 0.002 0.000 1.249 779 Y HN 0.362 nan 8.280 nan 0.000 0.549 780 E N 3.557 123.424 120.200 -0.554 0.000 2.526 780 E HA 0.190 4.538 4.350 -0.003 0.000 0.208 780 E C 0.802 176.999 176.600 -0.672 0.000 0.997 780 E CA 0.013 56.114 56.400 -0.499 0.000 0.961 780 E CB 0.437 29.979 29.700 -0.263 0.000 1.030 780 E HN 0.885 nan 8.360 nan 0.000 0.483 781 G N 2.325 110.388 108.800 -1.229 0.000 2.588 781 G HA2 0.248 4.207 3.960 -0.003 0.000 0.281 781 G HA3 0.248 4.207 3.960 -0.003 0.000 0.281 781 G C -2.552 172.011 174.900 -0.562 0.000 1.236 781 G CA -1.106 43.540 45.100 -0.757 0.000 0.969 781 G HN -0.133 nan 8.290 nan 0.000 0.504 782 P HA 0.199 nan 4.420 nan 0.000 0.266 782 P C -0.493 176.678 177.300 -0.214 0.000 1.195 782 P CA -0.109 62.861 63.100 -0.216 0.000 0.768 782 P CB 0.492 32.120 31.700 -0.120 0.000 0.838 783 R N 1.747 122.077 120.500 -0.284 0.000 2.565 783 R HA 0.200 4.539 4.340 -0.003 0.000 0.286 783 R C 0.242 176.156 176.300 -0.643 0.000 1.256 783 R CA -0.142 55.697 56.100 -0.435 0.000 1.238 783 R CB -0.673 29.299 30.300 -0.547 0.000 1.153 783 R HN 0.535 nan 8.270 nan 0.000 0.553 784 H N 3.070 121.735 119.070 -0.674 0.000 2.548 784 H HA 0.190 4.744 4.556 -0.003 0.000 0.331 784 H C -0.843 174.024 175.328 -0.769 0.000 1.093 784 H CA -0.376 55.324 56.048 -0.580 0.000 1.367 784 H CB 0.627 30.244 29.762 -0.242 0.000 1.455 784 H HN 0.248 nan 8.280 nan 0.000 0.519 785 F N 3.460 122.884 119.950 -0.876 0.000 2.361 785 F HA 0.110 4.635 4.527 -0.003 0.000 0.364 785 F C 0.288 175.760 175.800 -0.546 0.000 1.117 785 F CA -0.854 56.748 58.000 -0.662 0.000 1.071 785 F CB 1.114 39.618 39.000 -0.826 0.000 1.188 785 F HN 0.516 nan 8.300 nan 0.000 0.464 786 D N 5.494 125.823 120.400 -0.118 0.000 2.479 786 D HA 0.287 4.925 4.640 -0.003 0.000 0.247 786 D C -1.101 175.288 176.300 0.148 0.000 1.119 786 D CA -0.198 53.808 54.000 0.010 0.000 0.922 786 D CB 0.096 40.987 40.800 0.152 0.000 1.014 786 D HN 0.176 nan 8.370 nan 0.000 0.510 787 F N 0.194 120.110 119.950 -0.057 0.000 2.650 787 F HA 0.705 5.230 4.527 -0.003 0.000 0.320 787 F C -1.343 174.414 175.800 -0.071 0.000 1.091 787 F CA -1.290 56.681 58.000 -0.048 0.000 0.962 787 F CB 1.303 40.304 39.000 0.001 0.000 1.363 787 F HN -0.164 nan 8.300 nan 0.000 0.482 788 K N 2.200 122.242 120.400 -0.597 0.000 2.502 788 K HA 0.444 4.762 4.320 -0.003 0.000 0.254 788 K C -2.896 173.474 176.600 -0.383 0.000 0.947 788 K CA -1.907 53.993 56.287 -0.644 0.000 0.834 788 K CB 2.017 33.995 32.500 -0.870 0.000 1.112 788 K HN 0.311 nan 8.250 nan 0.000 0.427 789 P HA 0.038 nan 4.420 nan 0.000 0.263 789 P C -2.496 174.926 177.300 0.204 0.000 1.195 789 P CA -0.930 62.191 63.100 0.034 0.000 0.762 789 P CB -0.098 31.591 31.700 -0.017 0.000 0.799 790 P HA -0.072 nan 4.420 nan 0.000 0.266 790 P C 0.971 178.399 177.300 0.214 0.000 1.186 790 P CA 0.160 63.405 63.100 0.242 0.000 0.767 790 P CB 0.394 32.182 31.700 0.147 0.000 0.820 791 R N 0.967 121.588 120.500 0.202 0.000 2.339 791 R HA -0.053 4.285 4.340 -0.003 0.000 0.199 791 R C 1.014 177.303 176.300 -0.018 0.000 1.018 791 R CA 1.386 57.474 56.100 -0.020 0.000 1.036 791 R CB -1.206 29.026 30.300 -0.113 0.000 0.899 791 R HN 0.456 nan 8.270 nan 0.000 0.473 792 T N -2.028 112.543 114.554 0.029 0.000 2.962 792 T HA -0.023 4.325 4.350 -0.003 0.000 0.270 792 T C 0.417 175.116 174.700 -0.001 0.000 1.088 792 T CA 0.429 62.537 62.100 0.014 0.000 1.127 792 T CB -0.023 68.863 68.868 0.030 0.000 0.883 792 T HN 0.180 nan 8.240 nan 0.000 0.493 793 E N 3.099 123.297 120.200 -0.002 0.000 2.277 793 E HA 0.365 4.713 4.350 -0.003 0.000 0.274 793 E C -0.219 176.355 176.600 -0.043 0.000 1.022 793 E CA -0.638 55.754 56.400 -0.014 0.000 0.853 793 E CB 1.039 30.737 29.700 -0.003 0.000 1.086 793 E HN 0.627 nan 8.360 nan 0.000 0.397 794 D N 0.389 120.767 120.400 -0.036 0.000 2.478 794 D HA 0.012 4.650 4.640 -0.003 0.000 0.274 794 D C 1.092 177.347 176.300 -0.075 0.000 1.234 794 D CA -0.640 53.331 54.000 -0.047 0.000 1.069 794 D CB 0.565 41.353 40.800 -0.020 0.000 1.113 794 D HN 0.283 nan 8.370 nan 0.000 0.571 795 I N -0.010 120.519 120.570 -0.069 0.000 2.361 795 I HA -0.203 3.966 4.170 -0.003 0.000 0.251 795 I C 1.107 177.176 176.117 -0.079 0.000 1.133 795 I CA 1.513 62.742 61.300 -0.119 0.000 1.413 795 I CB -0.519 37.478 38.000 -0.005 0.000 1.073 795 I HN 0.244 nan 8.210 nan 0.000 0.424 796 D N 0.231 120.655 120.400 0.040 0.000 2.144 796 D HA -0.083 4.556 4.640 -0.003 0.000 0.200 796 D C 2.197 178.531 176.300 0.057 0.000 0.978 796 D CA 1.402 55.469 54.000 0.110 0.000 0.833 796 D CB -0.575 40.281 40.800 0.093 0.000 0.961 796 D HN 0.492 nan 8.370 nan 0.000 0.470 797 G N 0.833 109.635 108.800 0.003 0.000 2.422 797 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.218 797 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.218 797 G C 1.878 176.760 174.900 -0.029 0.000 1.140 797 G CA 0.412 45.514 45.100 0.002 0.000 0.775 797 G HN 0.192 nan 8.290 nan 0.000 0.545 798 V N -0.190 119.634 119.914 -0.149 0.000 2.255 798 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 798 V C 2.429 178.370 176.094 -0.254 0.000 1.051 798 V CA 1.971 64.094 62.300 -0.295 0.000 1.018 798 V CB -0.623 30.820 31.823 -0.634 0.000 0.641 798 V HN 0.652 nan 8.190 nan 0.000 0.445 799 W N -0.461 120.848 121.300 0.015 0.000 2.467 799 W HA 0.081 4.740 4.660 -0.002 0.000 0.275 799 W C 2.532 179.034 176.519 -0.029 0.000 1.239 799 W CA 0.566 57.896 57.345 -0.026 0.000 1.266 799 W CB -0.374 29.066 29.460 -0.034 0.000 1.112 799 W HN 0.182 nan 8.180 nan 0.000 0.576 800 A N -0.326 122.589 122.820 0.159 0.000 1.933 800 A HA -0.221 4.098 4.320 -0.003 0.000 0.218 800 A C 2.001 179.608 177.584 0.039 0.000 1.175 800 A CA 2.103 54.190 52.037 0.083 0.000 0.628 800 A CB -1.106 17.930 19.000 0.060 0.000 0.814 800 A HN 0.175 nan 8.150 nan 0.000 0.444 801 S N -0.786 114.950 115.700 0.061 0.000 2.383 801 S HA 0.031 4.499 4.470 -0.003 0.000 0.227 801 S C 2.183 176.728 174.600 -0.092 0.000 1.026 801 S CA 1.321 59.558 58.200 0.062 0.000 0.981 801 S CB -0.396 62.954 63.200 0.250 0.000 0.818 801 S HN 0.762 nan 8.310 nan 0.000 0.472 802 A N 1.197 124.020 122.820 0.004 0.000 1.898 802 A HA 0.197 4.515 4.320 -0.003 0.000 0.216 802 A C 2.377 179.855 177.584 -0.177 0.000 1.181 802 A CA 1.742 53.692 52.037 -0.145 0.000 0.620 802 A CB -1.210 17.728 19.000 -0.104 0.000 0.819 802 A HN 0.644 nan 8.150 nan 0.000 0.442 803 A N -0.537 122.238 122.820 -0.075 0.000 1.930 803 A HA 0.154 4.473 4.320 -0.003 0.000 0.217 803 A C 2.342 179.850 177.584 -0.128 0.000 1.175 803 A CA 1.780 53.778 52.037 -0.065 0.000 0.627 803 A CB -1.231 17.770 19.000 0.002 0.000 0.815 803 A HN 0.714 nan 8.150 nan 0.000 0.443 804 G N -1.071 107.639 108.800 -0.150 0.000 2.422 804 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.218 804 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.218 804 G C 1.519 176.259 174.900 -0.266 0.000 1.140 804 G CA 1.171 46.171 45.100 -0.166 0.000 0.775 804 G HN 0.503 nan 8.290 nan 0.000 0.545 805 C N 0.570 119.590 119.300 -0.468 0.000 2.413 805 C HA -0.075 4.383 4.460 -0.003 0.000 0.277 805 C C 3.021 177.582 174.990 -0.714 0.000 1.228 805 C CA 1.313 59.866 59.018 -0.775 0.000 1.731 805 C CB -0.829 25.956 27.740 -1.593 0.000 2.042 805 C HN 0.480 nan 8.230 nan 0.000 0.468 806 M N -0.317 118.842 119.600 -0.735 0.000 2.132 806 M HA -0.135 4.343 4.480 -0.003 0.000 0.263 806 M C 2.460 178.643 176.300 -0.196 0.000 1.065 806 M CA 1.495 56.370 55.300 -0.708 0.000 1.122 806 M CB -0.666 31.590 32.600 -0.574 0.000 1.365 806 M HN 0.360 nan 8.290 nan 0.000 0.411 807 R N 0.960 121.400 120.500 -0.101 0.000 2.091 807 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 807 R C 1.577 177.852 176.300 -0.042 0.000 1.136 807 R CA 2.154 58.246 56.100 -0.013 0.000 0.959 807 R CB -0.290 29.989 30.300 -0.036 0.000 0.856 807 R HN 0.489 nan 8.270 nan 0.000 0.437 808 N N -1.080 117.590 118.700 -0.050 0.000 2.188 808 N HA -0.194 4.545 4.740 -0.003 0.000 0.184 808 N C 1.499 177.077 175.510 0.113 0.000 1.018 808 N CA 1.018 54.035 53.050 -0.055 0.000 0.858 808 N CB -0.154 38.250 38.487 -0.137 0.000 0.989 808 N HN 0.221 nan 8.380 nan 0.000 0.426 809 Y N 1.702 122.154 120.300 0.254 0.000 2.181 809 Y HA -0.076 4.472 4.550 -0.003 0.000 0.288 809 Y C 1.844 177.916 175.900 0.287 0.000 1.146 809 Y CA 1.281 59.640 58.100 0.432 0.000 1.164 809 Y CB -0.189 38.553 38.460 0.471 0.000 0.982 809 Y HN -0.001 nan 8.280 nan 0.000 0.515 810 L N -0.625 120.873 121.223 0.457 0.000 2.141 810 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 810 L C 2.260 179.219 176.870 0.149 0.000 1.094 810 L CA 1.132 56.202 54.840 0.382 0.000 0.763 810 L CB -0.474 41.853 42.059 0.448 0.000 0.908 810 L HN 0.265 nan 8.230 nan 0.000 0.437 811 I N -0.369 120.107 120.570 -0.158 0.000 2.286 811 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 811 I C 2.320 178.382 176.117 -0.091 0.000 1.104 811 I CA 1.231 62.310 61.300 -0.367 0.000 1.397 811 I CB -0.181 37.495 38.000 -0.539 0.000 1.072 811 I HN 0.189 nan 8.210 nan 0.000 0.417 812 L N 0.606 121.789 121.223 -0.068 0.000 2.141 812 L HA -0.182 4.157 4.340 -0.003 0.000 0.209 812 L C 2.591 179.428 176.870 -0.056 0.000 1.094 812 L CA 1.112 55.934 54.840 -0.030 0.000 0.763 812 L CB -0.541 41.477 42.059 -0.069 0.000 0.908 812 L HN 0.230 nan 8.230 nan 0.000 0.437 813 K N 0.637 120.992 120.400 -0.074 0.000 2.026 813 K HA -0.261 4.058 4.320 -0.003 0.000 0.208 813 K C 2.079 178.709 176.600 0.049 0.000 1.048 813 K CA 1.731 57.996 56.287 -0.037 0.000 0.929 813 K CB -0.013 32.535 32.500 0.079 0.000 0.713 813 K HN 0.278 nan 8.250 nan 0.000 0.439 814 E N 0.044 120.313 120.200 0.114 0.000 2.077 814 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 814 E C 1.933 178.619 176.600 0.143 0.000 0.989 814 E CA 0.831 57.322 56.400 0.151 0.000 0.800 814 E CB 0.192 30.038 29.700 0.244 0.000 0.746 814 E HN 0.195 nan 8.360 nan 0.000 0.452 815 R N 0.033 120.624 120.500 0.151 0.000 2.115 815 R HA 0.003 4.341 4.340 -0.003 0.000 0.226 815 R C 2.144 178.612 176.300 0.279 0.000 1.100 815 R CA 0.992 57.224 56.100 0.221 0.000 0.980 815 R CB -0.735 29.694 30.300 0.214 0.000 0.875 815 R HN 0.216 nan 8.270 nan 0.000 0.445 816 A N 1.339 124.247 122.820 0.146 0.000 1.898 816 A HA 0.007 4.325 4.320 -0.003 0.000 0.216 816 A C 2.389 180.015 177.584 0.069 0.000 1.181 816 A CA 1.622 53.635 52.037 -0.041 0.000 0.620 816 A CB -0.539 18.255 19.000 -0.345 0.000 0.819 816 A HN 0.302 nan 8.150 nan 0.000 0.442 817 A N -0.058 122.791 122.820 0.049 0.000 1.902 817 A HA 0.163 4.482 4.320 -0.003 0.000 0.217 817 A C 2.497 180.103 177.584 0.036 0.000 1.181 817 A CA 2.080 54.144 52.037 0.044 0.000 0.623 817 A CB -1.010 18.021 19.000 0.051 0.000 0.818 817 A HN 1.045 nan 8.150 nan 0.000 0.443 818 A N -1.127 121.730 122.820 0.062 0.000 1.933 818 A HA -0.017 4.301 4.320 -0.003 0.000 0.218 818 A C 2.019 179.478 177.584 -0.208 0.000 1.175 818 A CA 1.612 53.667 52.037 0.030 0.000 0.628 818 A CB -0.700 18.400 19.000 0.167 0.000 0.814 818 A HN 0.713 nan 8.150 nan 0.000 0.444 819 F N 0.877 120.548 119.950 -0.465 0.000 2.051 819 F HA -0.171 4.355 4.527 -0.002 0.000 0.296 819 F C 2.333 177.985 175.800 -0.247 0.000 1.122 819 F CA 1.921 59.529 58.000 -0.654 0.000 1.201 819 F CB -0.213 38.681 39.000 -0.177 0.000 0.978 819 F HN 0.058 nan 8.300 nan 0.000 0.472 820 R N 0.606 120.936 120.500 -0.283 0.000 2.148 820 R HA -0.003 4.335 4.340 -0.003 0.000 0.227 820 R C 2.184 178.362 176.300 -0.203 0.000 1.103 820 R CA 1.067 56.992 56.100 -0.292 0.000 0.983 820 R CB -1.456 28.806 30.300 -0.062 0.000 0.874 820 R HN 0.441 nan 8.270 nan 0.000 0.451 821 A N 1.036 123.775 122.820 -0.135 0.000 2.169 821 A HA -0.057 4.261 4.320 -0.003 0.000 0.212 821 A C 0.563 178.107 177.584 -0.066 0.000 1.153 821 A CA -0.028 51.965 52.037 -0.072 0.000 0.756 821 A CB -0.111 18.876 19.000 -0.022 0.000 0.813 821 A HN 0.079 nan 8.150 nan 0.000 0.471 822 D N -0.093 120.243 120.400 -0.105 0.000 2.383 822 D HA 0.206 4.845 4.640 -0.003 0.000 0.252 822 D C -1.770 174.508 176.300 -0.036 0.000 1.166 822 D CA -2.050 51.939 54.000 -0.019 0.000 0.879 822 D CB 1.285 42.130 40.800 0.076 0.000 1.164 822 D HN -0.009 nan 8.370 nan 0.000 0.462 823 P HA -0.111 nan 4.420 nan 0.000 0.218 823 P C 1.011 178.313 177.300 0.003 0.000 1.149 823 P CA 0.890 63.988 63.100 -0.003 0.000 0.817 823 P CB 0.288 31.994 31.700 0.010 0.000 0.785 824 E N -0.510 119.704 120.200 0.025 0.000 2.150 824 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 824 E C 1.709 178.329 176.600 0.033 0.000 0.985 824 E CA 0.716 57.139 56.400 0.039 0.000 0.814 824 E CB -0.206 29.532 29.700 0.063 0.000 0.752 824 E HN -0.032 nan 8.360 nan 0.000 0.466 825 V N 0.885 120.794 119.914 -0.008 0.000 2.407 825 V HA -0.218 3.900 4.120 -0.003 0.000 0.245 825 V C 2.222 178.259 176.094 -0.095 0.000 1.041 825 V CA 1.670 63.917 62.300 -0.089 0.000 1.040 825 V CB -0.360 31.229 31.823 -0.391 0.000 0.671 825 V HN 0.293 nan 8.190 nan 0.000 0.455 826 Q N -0.333 119.411 119.800 -0.093 0.000 2.135 826 Q HA -0.272 4.066 4.340 -0.003 0.000 0.204 826 Q C 2.310 178.301 176.000 -0.015 0.000 0.981 826 Q CA 1.959 57.726 55.803 -0.060 0.000 0.856 826 Q CB -0.145 28.563 28.738 -0.050 0.000 0.902 826 Q HN 0.706 nan 8.270 nan 0.000 0.425 827 E N 0.267 120.466 120.200 -0.001 0.000 2.072 827 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 827 E C 1.914 178.533 176.600 0.032 0.000 0.985 827 E CA 0.832 57.242 56.400 0.016 0.000 0.801 827 E CB -0.037 29.674 29.700 0.019 0.000 0.750 827 E HN 0.337 nan 8.360 nan 0.000 0.452 828 A N 1.094 123.941 122.820 0.045 0.000 1.933 828 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 828 A C 2.178 179.816 177.584 0.090 0.000 1.175 828 A CA 1.055 53.138 52.037 0.077 0.000 0.628 828 A CB -0.583 18.483 19.000 0.110 0.000 0.814 828 A HN 0.298 nan 8.150 nan 0.000 0.444 829 L N -1.227 120.037 121.223 0.069 0.000 2.056 829 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 829 L C 2.847 179.759 176.870 0.070 0.000 1.078 829 L CA 1.312 56.200 54.840 0.080 0.000 0.749 829 L CB -0.432 41.653 42.059 0.042 0.000 0.901 829 L HN 0.345 nan 8.230 nan 0.000 0.433 830 R N -0.068 120.460 120.500 0.045 0.000 2.096 830 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 830 R C 2.411 178.734 176.300 0.039 0.000 1.127 830 R CA 1.238 57.361 56.100 0.038 0.000 0.968 830 R CB -0.477 29.838 30.300 0.025 0.000 0.861 830 R HN 0.335 nan 8.270 nan 0.000 0.440 831 A N 0.476 123.321 122.820 0.041 0.000 1.972 831 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 831 A C 1.895 179.495 177.584 0.027 0.000 1.169 831 A CA 1.484 53.539 52.037 0.030 0.000 0.635 831 A CB -0.096 18.925 19.000 0.035 0.000 0.810 831 A HN 0.190 nan 8.150 nan 0.000 0.446 832 S N -1.558 114.185 115.700 0.071 0.000 2.605 832 S HA 0.251 4.720 4.470 -0.003 0.000 0.217 832 S C 0.379 175.049 174.600 0.116 0.000 0.958 832 S CA 0.043 58.300 58.200 0.094 0.000 0.919 832 S CB 0.040 63.421 63.200 0.301 0.000 0.780 832 S HN 0.531 nan 8.310 nan 0.000 0.507 833 R N -0.161 120.384 120.500 0.075 0.000 3.531 833 R HA -0.139 4.199 4.340 -0.003 0.000 0.280 833 R C 0.409 176.756 176.300 0.079 0.000 1.130 833 R CA 0.202 56.340 56.100 0.063 0.000 0.757 833 R CB -2.725 27.602 30.300 0.044 0.000 1.218 833 R HN 0.333 nan 8.270 nan 0.000 0.454 834 L N 0.221 121.498 121.223 0.090 0.000 2.275 834 L HA -0.160 4.178 4.340 -0.003 0.000 0.215 834 L C 2.169 179.065 176.870 0.044 0.000 1.119 834 L CA 1.769 56.652 54.840 0.071 0.000 0.790 834 L CB -0.247 41.857 42.059 0.074 0.000 0.919 834 L HN 0.394 nan 8.230 nan 0.000 0.443 835 D N -0.402 120.022 120.400 0.040 0.000 2.117 835 D HA -0.237 4.401 4.640 -0.003 0.000 0.198 835 D C 1.678 177.995 176.300 0.028 0.000 0.982 835 D CA 1.218 55.235 54.000 0.029 0.000 0.828 835 D CB -0.397 40.418 40.800 0.025 0.000 0.967 835 D HN 0.374 nan 8.370 nan 0.000 0.464 836 E N -0.350 119.869 120.200 0.031 0.000 2.204 836 E HA -0.075 4.273 4.350 -0.003 0.000 0.194 836 E C 2.065 178.680 176.600 0.025 0.000 0.989 836 E CA 0.067 56.484 56.400 0.028 0.000 0.824 836 E CB -0.093 29.625 29.700 0.031 0.000 0.756 836 E HN 0.174 nan 8.360 nan 0.000 0.477 837 L N 0.628 121.867 121.223 0.028 0.000 2.131 837 L HA -0.080 4.258 4.340 -0.003 0.000 0.210 837 L C 2.071 178.948 176.870 0.012 0.000 1.092 837 L CA 1.582 56.432 54.840 0.018 0.000 0.759 837 L CB -0.239 41.830 42.059 0.017 0.000 0.903 837 L HN -0.021 nan 8.230 nan 0.000 0.435 838 A N -1.526 121.305 122.820 0.017 0.000 2.119 838 A HA -0.016 4.303 4.320 -0.003 0.000 0.216 838 A C 1.197 178.792 177.584 0.019 0.000 1.152 838 A CA 0.097 52.145 52.037 0.019 0.000 0.708 838 A CB -0.452 18.561 19.000 0.021 0.000 0.805 838 A HN 0.555 nan 8.150 nan 0.000 0.460 839 Q N 0.820 120.630 119.800 0.017 0.000 2.304 839 Q HA 0.306 4.644 4.340 -0.003 0.000 0.260 839 Q C -2.344 173.664 176.000 0.013 0.000 0.965 839 Q CA -1.956 53.856 55.803 0.015 0.000 0.898 839 Q CB 0.331 29.078 28.738 0.014 0.000 1.196 839 Q HN 0.208 nan 8.270 nan 0.000 0.402 840 P HA -0.056 nan 4.420 nan 0.000 0.264 840 P C 0.159 177.461 177.300 0.003 0.000 1.183 840 P CA 0.198 63.304 63.100 0.010 0.000 0.763 840 P CB 0.686 32.392 31.700 0.011 0.000 0.807 841 T N 1.255 115.808 114.554 -0.002 0.000 2.684 841 T HA -0.044 4.305 4.350 -0.003 0.000 0.267 841 T C 0.930 175.622 174.700 -0.014 0.000 1.036 841 T CA 1.794 63.886 62.100 -0.012 0.000 1.148 841 T CB -0.164 68.693 68.868 -0.018 0.000 0.863 841 T HN 0.592 nan 8.240 nan 0.000 0.436 842 A N -0.342 122.471 122.820 -0.010 0.000 3.422 842 A HA 0.772 5.090 4.320 -0.003 0.000 0.271 842 A C 1.079 178.660 177.584 -0.005 0.000 1.104 842 A CA 0.137 52.168 52.037 -0.011 0.000 0.899 842 A CB 0.086 19.075 19.000 -0.019 0.000 1.309 842 A HN 0.270 nan 8.150 nan 0.000 0.580 843 A N 0.854 123.673 122.820 -0.001 0.000 2.015 843 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 843 A C 1.640 179.224 177.584 -0.000 0.000 1.163 843 A CA 1.743 53.781 52.037 0.002 0.000 0.646 843 A CB -0.360 18.642 19.000 0.004 0.000 0.806 843 A HN 0.729 nan 8.150 nan 0.000 0.448 844 D N -0.739 119.660 120.400 -0.001 0.000 2.311 844 D HA 0.224 4.863 4.640 -0.003 0.000 0.212 844 D C 1.063 177.360 176.300 -0.004 0.000 0.972 844 D CA 1.065 55.063 54.000 -0.002 0.000 0.887 844 D CB -0.843 39.956 40.800 -0.001 0.000 0.915 844 D HN 1.090 nan 8.370 nan 0.000 0.497 845 G N -1.052 107.744 108.800 -0.007 0.000 2.663 845 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.686 845 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.686 845 G C 0.425 175.317 174.900 -0.014 0.000 1.288 845 G CA -0.313 44.782 45.100 -0.009 0.000 0.836 845 G HN 0.160 nan 8.290 nan 0.000 0.584 846 V N 0.365 120.268 119.914 -0.017 0.000 2.295 846 V HA -0.181 3.937 4.120 -0.003 0.000 0.246 846 V C 2.953 179.032 176.094 -0.025 0.000 1.049 846 V CA 3.226 65.512 62.300 -0.024 0.000 1.024 846 V CB -0.441 31.367 31.823 -0.025 0.000 0.648 846 V HN 0.744 nan 8.190 nan 0.000 0.447 847 Q N -0.755 119.034 119.800 -0.019 0.000 2.167 847 Q HA -0.129 4.210 4.340 -0.003 0.000 0.202 847 Q C 2.227 178.218 176.000 -0.014 0.000 0.970 847 Q CA 1.201 56.993 55.803 -0.017 0.000 0.855 847 Q CB -0.194 28.536 28.738 -0.013 0.000 0.911 847 Q HN 0.532 nan 8.270 nan 0.000 0.438 848 E N -0.278 119.916 120.200 -0.011 0.000 2.107 848 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 848 E C 1.827 178.422 176.600 -0.009 0.000 0.982 848 E CA 0.472 56.868 56.400 -0.007 0.000 0.809 848 E CB -0.193 29.504 29.700 -0.004 0.000 0.756 848 E HN 0.263 nan 8.360 nan 0.000 0.459 849 L N 0.650 121.862 121.223 -0.017 0.000 2.093 849 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 849 L C 2.148 179.000 176.870 -0.030 0.000 1.085 849 L CA 1.356 56.181 54.840 -0.024 0.000 0.755 849 L CB -0.439 41.599 42.059 -0.035 0.000 0.904 849 L HN 0.052 nan 8.230 nan 0.000 0.435 850 L N -0.528 120.673 121.223 -0.036 0.000 2.141 850 L HA -0.093 4.245 4.340 -0.003 0.000 0.209 850 L C 2.439 179.296 176.870 -0.022 0.000 1.094 850 L CA 0.992 55.805 54.840 -0.046 0.000 0.763 850 L CB -0.714 41.315 42.059 -0.049 0.000 0.908 850 L HN 0.380 nan 8.230 nan 0.000 0.437 851 A N -1.528 121.287 122.820 -0.008 0.000 2.208 851 A HA -0.082 4.236 4.320 -0.003 0.000 0.209 851 A C 0.710 178.306 177.584 0.020 0.000 1.161 851 A CA 0.120 52.161 52.037 0.006 0.000 0.782 851 A CB -0.297 18.706 19.000 0.005 0.000 0.816 851 A HN 0.231 nan 8.150 nan 0.000 0.477 852 D N 0.302 120.714 120.400 0.020 0.000 2.374 852 D HA 0.162 4.800 4.640 -0.003 0.000 0.240 852 D C 1.134 177.472 176.300 0.062 0.000 1.229 852 D CA -0.099 53.920 54.000 0.033 0.000 0.895 852 D CB 0.279 41.092 40.800 0.021 0.000 1.046 852 D HN 0.235 nan 8.370 nan 0.000 0.498 853 R N 1.275 121.816 120.500 0.069 0.000 2.189 853 R HA -0.087 4.251 4.340 -0.003 0.000 0.223 853 R C 1.816 178.184 176.300 0.113 0.000 1.092 853 R CA 1.445 57.603 56.100 0.096 0.000 0.989 853 R CB -0.040 30.304 30.300 0.074 0.000 0.876 853 R HN 0.504 nan 8.270 nan 0.000 0.457 854 T N -2.793 111.821 114.554 0.099 0.000 3.118 854 T HA 0.106 4.454 4.350 -0.003 0.000 0.260 854 T C 1.680 176.474 174.700 0.156 0.000 1.139 854 T CA 0.758 62.938 62.100 0.133 0.000 1.085 854 T CB 0.291 69.224 68.868 0.109 0.000 0.934 854 T HN 0.158 nan 8.240 nan 0.000 0.518 855 A N -1.018 121.858 122.820 0.094 0.000 2.178 855 A HA 0.547 4.865 4.320 -0.003 0.000 0.211 855 A C 1.378 179.034 177.584 0.120 0.000 1.157 855 A CA 0.166 52.206 52.037 0.005 0.000 0.780 855 A CB -0.334 18.662 19.000 -0.006 0.000 0.828 855 A HN 0.557 nan 8.150 nan 0.000 0.476 856 F N -1.015 118.945 119.950 0.016 0.000 1.796 856 F HA 0.124 4.649 4.527 -0.003 0.000 0.233 856 F C 1.498 177.359 175.800 0.101 0.000 1.242 856 F CA 0.601 58.629 58.000 0.047 0.000 1.308 856 F CB -0.124 38.880 39.000 0.007 0.000 1.920 856 F HN 0.085 nan 8.300 nan 0.000 0.237 857 E N -0.048 120.253 120.200 0.168 0.000 2.204 857 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 857 E C 0.237 176.836 176.600 -0.002 0.000 0.989 857 E CA 1.581 57.990 56.400 0.015 0.000 0.824 857 E CB -0.427 29.344 29.700 0.119 0.000 0.756 857 E HN 0.458 nan 8.360 nan 0.000 0.477 858 D N -0.195 120.240 120.400 0.059 0.000 2.462 858 D HA 0.092 4.730 4.640 -0.003 0.000 0.221 858 D C -0.597 175.754 176.300 0.085 0.000 1.173 858 D CA -0.374 53.655 54.000 0.047 0.000 0.831 858 D CB -0.322 40.509 40.800 0.051 0.000 1.001 858 D HN 0.013 nan 8.370 nan 0.000 0.499 859 F N 2.267 122.186 119.950 -0.051 0.000 2.467 859 F HA 0.162 4.688 4.527 -0.003 0.000 0.362 859 F C 0.454 176.218 175.800 -0.060 0.000 1.090 859 F CA -0.874 57.102 58.000 -0.041 0.000 1.202 859 F CB 0.709 39.691 39.000 -0.031 0.000 1.113 859 F HN -0.283 nan 8.300 nan 0.000 0.541 860 D N 6.098 126.123 120.400 -0.626 0.000 2.441 860 D HA 0.062 4.700 4.640 -0.003 0.000 0.221 860 D C 0.836 176.627 176.300 -0.849 0.000 1.156 860 D CA 0.104 53.781 54.000 -0.538 0.000 0.896 860 D CB 1.189 41.793 40.800 -0.326 0.000 1.028 860 D HN 0.511 nan 8.370 nan 0.000 0.509 861 V N 4.048 123.608 119.914 -0.591 0.000 2.548 861 V HA -0.138 3.980 4.120 -0.003 0.000 0.249 861 V C 1.347 177.301 176.094 -0.232 0.000 1.055 861 V CA 1.573 63.642 62.300 -0.385 0.000 1.065 861 V CB 0.059 31.823 31.823 -0.098 0.000 0.681 861 V HN 0.504 nan 8.190 nan 0.000 0.462 862 D N -0.129 120.153 120.400 -0.197 0.000 2.249 862 D HA 0.030 4.669 4.640 -0.003 0.000 0.205 862 D C 2.122 178.343 176.300 -0.131 0.000 0.962 862 D CA 1.235 55.159 54.000 -0.127 0.000 0.860 862 D CB 0.129 40.870 40.800 -0.098 0.000 0.955 862 D HN 0.514 nan 8.370 nan 0.000 0.505 863 A N 1.323 124.036 122.820 -0.178 0.000 1.898 863 A HA 0.009 4.328 4.320 -0.003 0.000 0.216 863 A C 2.319 179.820 177.584 -0.137 0.000 1.181 863 A CA 1.793 53.741 52.037 -0.149 0.000 0.620 863 A CB -0.485 18.416 19.000 -0.164 0.000 0.819 863 A HN 0.212 nan 8.150 nan 0.000 0.442 864 A N -0.144 122.561 122.820 -0.191 0.000 1.930 864 A HA 0.221 4.539 4.320 -0.003 0.000 0.217 864 A C 2.446 180.010 177.584 -0.033 0.000 1.175 864 A CA 1.819 53.809 52.037 -0.077 0.000 0.627 864 A CB -0.912 18.091 19.000 0.004 0.000 0.815 864 A HN 1.035 nan 8.150 nan 0.000 0.443 865 A N -0.276 122.516 122.820 -0.047 0.000 2.019 865 A HA 0.197 4.516 4.320 -0.003 0.000 0.219 865 A C 2.278 179.842 177.584 -0.033 0.000 1.164 865 A CA 1.796 53.819 52.037 -0.023 0.000 0.644 865 A CB -0.678 18.306 19.000 -0.026 0.000 0.805 865 A HN 1.039 nan 8.150 nan 0.000 0.449 866 A N -0.521 122.271 122.820 -0.047 0.000 2.169 866 A HA 0.135 4.453 4.320 -0.003 0.000 0.212 866 A C 1.165 178.722 177.584 -0.046 0.000 1.153 866 A CA -0.245 51.765 52.037 -0.044 0.000 0.756 866 A CB -0.117 18.855 19.000 -0.048 0.000 0.813 866 A HN 0.503 nan 8.150 nan 0.000 0.471 867 R N 0.620 121.091 120.500 -0.047 0.000 2.316 867 R HA 0.359 4.697 4.340 -0.003 0.000 0.314 867 R C 0.616 176.870 176.300 -0.076 0.000 1.069 867 R CA 0.201 56.269 56.100 -0.053 0.000 0.959 867 R CB 0.583 30.857 30.300 -0.045 0.000 0.987 867 R HN 0.298 nan 8.270 nan 0.000 0.446 868 G N 2.160 110.910 108.800 -0.083 0.000 2.527 868 G HA2 0.091 4.049 3.960 -0.003 0.000 0.248 868 G HA3 0.091 4.049 3.960 -0.003 0.000 0.248 868 G C 0.823 175.605 174.900 -0.198 0.000 1.231 868 G CA -0.633 44.398 45.100 -0.116 0.000 0.838 868 G HN 0.472 nan 8.290 nan 0.000 0.570 869 M N 1.587 120.981 119.600 -0.343 0.000 2.541 869 M HA 0.165 4.643 4.480 -0.003 0.000 0.252 869 M C 2.077 178.057 176.300 -0.533 0.000 1.125 869 M CA 0.426 55.330 55.300 -0.661 0.000 1.091 869 M CB -0.901 30.851 32.600 -1.414 0.000 1.420 869 M HN 1.162 nan 8.290 nan 0.000 0.486 870 A N 0.156 122.830 122.820 -0.242 0.000 2.832 870 A HA -0.228 4.090 4.320 -0.003 0.000 0.280 870 A C 0.874 178.519 177.584 0.101 0.000 1.464 870 A CA 0.794 52.800 52.037 -0.052 0.000 0.804 870 A CB -2.608 16.382 19.000 -0.017 0.000 1.020 870 A HN 0.375 nan 8.150 nan 0.000 0.563 871 F N -0.104 119.870 119.950 0.041 0.000 2.293 871 F HA 0.029 4.554 4.527 -0.003 0.000 0.297 871 F C 2.184 178.020 175.800 0.059 0.000 1.089 871 F CA 1.164 59.192 58.000 0.048 0.000 1.377 871 F CB -0.252 38.765 39.000 0.028 0.000 1.051 871 F HN 0.394 nan 8.300 nan 0.000 0.511 872 E N 0.035 120.371 120.200 0.226 0.000 2.152 872 E HA -0.147 4.202 4.350 -0.003 0.000 0.192 872 E C 2.331 179.011 176.600 0.135 0.000 0.983 872 E CA 0.438 56.929 56.400 0.152 0.000 0.818 872 E CB -0.307 29.456 29.700 0.106 0.000 0.758 872 E HN 0.355 nan 8.360 nan 0.000 0.467 873 R N 0.698 121.276 120.500 0.129 0.000 2.073 873 R HA -0.140 4.199 4.340 -0.003 0.000 0.234 873 R C 2.469 178.867 176.300 0.163 0.000 1.134 873 R CA 1.049 57.221 56.100 0.120 0.000 0.952 873 R CB -0.379 29.980 30.300 0.098 0.000 0.850 873 R HN 0.096 nan 8.270 nan 0.000 0.433 874 L N 1.349 122.694 121.223 0.203 0.000 2.013 874 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 874 L C 1.629 178.679 176.870 0.301 0.000 1.073 874 L CA 2.373 57.374 54.840 0.268 0.000 0.753 874 L CB -0.741 41.491 42.059 0.289 0.000 0.890 874 L HN 0.253 nan 8.230 nan 0.000 0.432 875 D N -1.882 118.658 120.400 0.233 0.000 2.224 875 D HA -0.206 4.432 4.640 -0.003 0.000 0.205 875 D C 2.113 178.506 176.300 0.155 0.000 0.965 875 D CA 0.662 54.788 54.000 0.211 0.000 0.852 875 D CB 0.089 40.981 40.800 0.153 0.000 0.947 875 D HN 0.405 nan 8.370 nan 0.000 0.494 876 Q N -0.224 119.656 119.800 0.133 0.000 2.187 876 Q HA 0.078 4.416 4.340 -0.003 0.000 0.199 876 Q C 1.972 178.034 176.000 0.102 0.000 0.957 876 Q CA 0.831 56.685 55.803 0.085 0.000 0.857 876 Q CB -0.195 28.585 28.738 0.070 0.000 0.929 876 Q HN 0.372 nan 8.270 nan 0.000 0.453 877 L N -0.398 120.939 121.223 0.189 0.000 2.083 877 L HA -0.142 4.197 4.340 -0.003 0.000 0.209 877 L C 2.287 179.374 176.870 0.361 0.000 1.083 877 L CA 1.104 56.112 54.840 0.281 0.000 0.752 877 L CB -0.700 41.586 42.059 0.378 0.000 0.899 877 L HN 0.267 nan 8.230 nan 0.000 0.433 878 A N -0.402 122.565 122.820 0.245 0.000 1.898 878 A HA -0.264 4.055 4.320 -0.003 0.000 0.216 878 A C 2.245 179.627 177.584 -0.337 0.000 1.181 878 A CA 1.899 53.792 52.037 -0.238 0.000 0.620 878 A CB -0.459 18.395 19.000 -0.244 0.000 0.819 878 A HN 0.343 nan 8.150 nan 0.000 0.442 879 M N 0.171 119.665 119.600 -0.177 0.000 2.086 879 M HA -0.158 4.321 4.480 -0.003 0.000 0.261 879 M C 1.257 177.449 176.300 -0.180 0.000 1.067 879 M CA 2.192 57.365 55.300 -0.212 0.000 1.116 879 M CB -0.481 32.060 32.600 -0.099 0.000 1.348 879 M HN 0.366 nan 8.290 nan 0.000 0.407 880 D N -0.908 119.437 120.400 -0.092 0.000 2.123 880 D HA -0.197 4.441 4.640 -0.003 0.000 0.196 880 D C 2.076 178.289 176.300 -0.145 0.000 0.992 880 D CA 1.346 55.281 54.000 -0.108 0.000 0.833 880 D CB -0.606 40.135 40.800 -0.097 0.000 0.954 880 D HN 0.515 nan 8.370 nan 0.000 0.455 881 H N -0.145 118.890 119.070 -0.058 0.000 2.353 881 H HA -0.067 4.487 4.556 -0.003 0.000 0.300 881 H C 2.212 177.438 175.328 -0.170 0.000 1.090 881 H CA 0.680 56.707 56.048 -0.035 0.000 1.327 881 H CB -0.251 29.582 29.762 0.119 0.000 1.383 881 H HN 0.115 nan 8.280 nan 0.000 0.508 882 L N 0.972 122.005 121.223 -0.316 0.000 2.046 882 L HA -0.118 4.221 4.340 -0.003 0.000 0.208 882 L C 1.960 178.679 176.870 -0.251 0.000 1.077 882 L CA 1.455 56.002 54.840 -0.488 0.000 0.747 882 L CB -0.646 40.879 42.059 -0.890 0.000 0.896 882 L HN 0.128 nan 8.230 nan 0.000 0.432 883 L N -0.203 120.898 121.223 -0.203 0.000 2.599 883 L HA 0.223 4.561 4.340 -0.003 0.000 0.230 883 L C 1.453 178.271 176.870 -0.086 0.000 1.141 883 L CA 0.469 55.227 54.840 -0.136 0.000 0.877 883 L CB -0.988 40.997 42.059 -0.124 0.000 1.009 883 L HN 0.571 nan 8.230 nan 0.000 0.447 884 G N 0.440 109.200 108.800 -0.068 0.000 2.198 884 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.260 884 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.260 884 G C 0.843 175.711 174.900 -0.054 0.000 1.025 884 G CA 0.414 45.494 45.100 -0.033 0.000 0.769 884 G HN 0.496 nan 8.290 nan 0.000 0.507 885 A N -0.495 122.274 122.820 -0.085 0.000 2.238 885 A HA 0.593 4.911 4.320 -0.003 0.000 0.208 885 A C 1.359 178.882 177.584 -0.100 0.000 1.177 885 A CA 1.607 53.597 52.037 -0.079 0.000 0.804 885 A CB -0.040 18.915 19.000 -0.076 0.000 0.823 885 A HN 1.398 nan 8.150 nan 0.000 0.482 886 R N 0.000 120.408 120.500 -0.154 0.000 2.786 886 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 886 R CA 0.000 55.987 56.100 -0.189 0.000 0.921 886 R CB 0.000 30.141 30.300 -0.266 0.000 0.687 886 R HN 0.000 nan 8.270 nan 0.000 0.535