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 1xya_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 0.000 174.479 174.600 -0.202 0.000 1.055 501 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 501 S CB 0.000 63.034 63.200 -0.276 0.000 0.593 502 Y N 2.286 122.628 120.300 0.070 0.000 3.491 502 Y HA -0.082 4.466 4.550 -0.002 0.000 0.215 502 Y C 0.291 176.250 175.900 0.099 0.000 1.219 502 Y CA 0.619 58.775 58.100 0.093 0.000 1.485 502 Y CB -2.128 36.378 38.460 0.078 0.000 1.450 502 Y HN 0.583 nan 8.280 nan 0.000 0.603 503 Q N 2.342 122.243 119.800 0.169 0.000 2.322 503 Q HA 0.277 4.616 4.340 -0.003 0.000 0.256 503 Q C -2.153 173.956 176.000 0.183 0.000 0.960 503 Q CA -1.860 54.030 55.803 0.144 0.000 0.934 503 Q CB 1.090 29.877 28.738 0.082 0.000 1.200 503 Q HN 0.168 nan 8.270 nan 0.000 0.435 504 P HA 0.049 nan 4.420 nan 0.000 0.268 504 P C -0.585 176.838 177.300 0.204 0.000 1.205 504 P CA 0.100 63.389 63.100 0.315 0.000 0.771 504 P CB 0.684 32.644 31.700 0.432 0.000 0.858 505 T N -1.001 113.649 114.554 0.160 0.000 2.916 505 T HA 0.444 4.792 4.350 -0.003 0.000 0.292 505 T C -2.219 172.528 174.700 0.079 0.000 1.064 505 T CA -2.247 59.912 62.100 0.098 0.000 1.011 505 T CB 1.279 70.177 68.868 0.050 0.000 1.152 505 T HN -0.017 nan 8.240 nan 0.000 0.510 506 P HA -0.095 nan 4.420 nan 0.000 0.218 506 P C 1.229 178.491 177.300 -0.064 0.000 1.146 506 P CA 1.008 64.166 63.100 0.096 0.000 0.820 506 P CB 0.134 31.915 31.700 0.135 0.000 0.778 507 E N -0.610 119.536 120.200 -0.090 0.000 2.204 507 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 507 E C 0.935 177.370 176.600 -0.275 0.000 0.990 507 E CA 0.788 57.089 56.400 -0.165 0.000 0.821 507 E CB -0.275 29.369 29.700 -0.094 0.000 0.750 507 E HN 0.243 nan 8.360 nan 0.000 0.477 508 D N 0.161 120.368 120.400 -0.321 0.000 2.363 508 D HA -0.037 4.601 4.640 -0.003 0.000 0.226 508 D C 0.054 175.832 176.300 -0.870 0.000 1.020 508 D CA 0.304 53.939 54.000 -0.609 0.000 0.892 508 D CB 0.022 40.386 40.800 -0.726 0.000 0.900 508 D HN 0.099 nan 8.370 nan 0.000 0.531 509 R N -0.485 119.651 120.500 -0.607 0.000 3.525 509 R HA -0.192 4.146 4.340 -0.003 0.000 0.276 509 R C -0.696 175.441 176.300 -0.271 0.000 1.116 509 R CA 0.131 55.917 56.100 -0.524 0.000 0.745 509 R CB -2.273 27.719 30.300 -0.514 0.000 1.185 509 R HN 0.057 nan 8.270 nan 0.000 0.454 510 F N 0.738 120.679 119.950 -0.016 0.000 2.445 510 F HA 0.245 4.771 4.527 -0.002 0.000 0.359 510 F C 1.508 177.367 175.800 0.099 0.000 1.101 510 F CA -0.126 57.873 58.000 -0.003 0.000 1.177 510 F CB 1.027 40.136 39.000 0.182 0.000 1.110 510 F HN 0.036 nan 8.300 nan 0.000 0.522 511 T N 0.276 114.901 114.554 0.117 0.000 2.916 511 T HA 0.835 5.184 4.350 -0.003 0.000 0.292 511 T C -1.082 173.563 174.700 -0.092 0.000 1.055 511 T CA -0.808 61.410 62.100 0.197 0.000 1.009 511 T CB 1.793 70.835 68.868 0.290 0.000 1.118 511 T HN 0.155 nan 8.240 nan 0.000 0.497 512 F N -0.353 119.696 119.950 0.166 0.000 2.591 512 F HA 0.663 5.188 4.527 -0.003 0.000 0.309 512 F C 0.781 176.538 175.800 -0.071 0.000 1.098 512 F CA -0.837 57.151 58.000 -0.020 0.000 0.937 512 F CB 2.178 41.248 39.000 0.116 0.000 1.250 512 F HN 1.052 nan 8.300 nan 0.000 0.447 513 G N 2.110 110.724 108.800 -0.309 0.000 2.503 513 G HA2 0.358 4.317 3.960 -0.003 0.000 0.257 513 G HA3 0.358 4.317 3.960 -0.003 0.000 0.257 513 G C 0.840 175.539 174.900 -0.335 0.000 1.214 513 G CA -0.553 44.068 45.100 -0.797 0.000 0.839 513 G HN 0.811 nan 8.290 nan 0.000 0.559 514 L N 0.358 121.628 121.223 0.079 0.000 2.127 514 L HA -0.102 4.236 4.340 -0.003 0.000 0.211 514 L C 2.525 179.558 176.870 0.272 0.000 1.089 514 L CA 1.564 56.556 54.840 0.253 0.000 0.757 514 L CB -0.278 42.000 42.059 0.366 0.000 0.899 514 L HN 0.942 nan 8.230 nan 0.000 0.434 515 W N -0.134 121.323 121.300 0.262 0.000 2.800 515 W HA -0.033 4.625 4.660 -0.003 0.000 0.249 515 W C 2.191 178.797 176.519 0.146 0.000 1.294 515 W CA 0.818 58.297 57.345 0.224 0.000 1.402 515 W CB -1.180 28.452 29.460 0.287 0.000 1.126 515 W HN 0.049 nan 8.180 nan 0.000 0.652 516 T N -0.251 114.159 114.554 -0.239 0.000 2.764 516 T HA -0.179 4.169 4.350 -0.003 0.000 0.243 516 T C 1.871 176.421 174.700 -0.249 0.000 1.065 516 T CA 2.124 64.036 62.100 -0.312 0.000 1.219 516 T CB -1.220 67.456 68.868 -0.320 0.000 0.918 516 T HN 0.281 nan 8.240 nan 0.000 0.409 517 V N 0.237 120.042 119.914 -0.182 0.000 2.720 517 V HA 0.255 4.373 4.120 -0.003 0.000 0.256 517 V C 2.551 178.537 176.094 -0.180 0.000 1.082 517 V CA 1.469 63.621 62.300 -0.246 0.000 1.101 517 V CB -1.674 29.973 31.823 -0.293 0.000 0.693 517 V HN 0.664 nan 8.190 nan 0.000 0.479 518 G N -1.229 107.561 108.800 -0.018 0.000 2.985 518 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.209 518 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.209 518 G C 0.232 175.205 174.900 0.121 0.000 1.165 518 G CA -0.385 44.745 45.100 0.050 0.000 0.776 518 G HN 0.645 nan 8.290 nan 0.000 0.541 519 W N 1.803 123.073 121.300 -0.051 0.000 2.397 519 W HA 0.234 4.892 4.660 -0.004 0.000 0.327 519 W C 1.041 177.535 176.519 -0.042 0.000 1.421 519 W CA -0.451 56.883 57.345 -0.019 0.000 1.288 519 W CB 0.620 30.052 29.460 -0.046 0.000 1.312 519 W HN 0.167 nan 8.180 nan 0.000 0.559 520 Q N 4.241 123.779 119.800 -0.437 0.000 2.451 520 Q HA 0.126 4.464 4.340 -0.003 0.000 0.206 520 Q C 1.632 177.130 176.000 -0.838 0.000 0.947 520 Q CA 0.785 56.300 55.803 -0.481 0.000 0.937 520 Q CB 0.181 28.758 28.738 -0.269 0.000 1.025 520 Q HN 0.995 nan 8.270 nan 0.000 0.511 521 G N 1.978 109.666 108.800 -1.854 0.000 2.159 521 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.227 521 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.227 521 G C 0.062 174.472 174.900 -0.816 0.000 0.986 521 G CA 0.019 44.035 45.100 -1.806 0.000 0.651 521 G HN 0.288 nan 8.290 nan 0.000 0.523 522 R N 1.109 121.307 120.500 -0.502 0.000 2.370 522 R HA 0.486 4.824 4.340 -0.003 0.000 0.309 522 R C 0.319 176.719 176.300 0.167 0.000 1.059 522 R CA 0.574 56.616 56.100 -0.096 0.000 0.981 522 R CB 0.295 30.570 30.300 -0.042 0.000 0.972 522 R HN 0.451 nan 8.270 nan 0.000 0.437 523 D N 3.989 124.486 120.400 0.160 0.000 2.585 523 D HA 0.334 4.972 4.640 -0.003 0.000 0.254 523 D C -1.729 174.614 176.300 0.073 0.000 1.067 523 D CA -1.717 52.417 54.000 0.223 0.000 1.090 523 D CB 0.539 41.510 40.800 0.285 0.000 1.408 523 D HN 0.316 nan 8.370 nan 0.000 0.554 524 P HA -0.127 nan 4.420 nan 0.000 0.218 524 P C 0.313 177.304 177.300 -0.516 0.000 1.146 524 P CA 1.211 64.139 63.100 -0.287 0.000 0.820 524 P CB -0.029 31.442 31.700 -0.382 0.000 0.778 525 F N -0.635 119.310 119.950 -0.009 0.000 2.698 525 F HA 0.528 5.056 4.527 0.002 0.000 0.304 525 F C 1.296 177.087 175.800 -0.014 0.000 1.108 525 F CA -0.081 57.908 58.000 -0.018 0.000 1.263 525 F CB 0.864 39.844 39.000 -0.034 0.000 1.013 525 F HN -0.058 nan 8.300 nan 0.000 0.532 526 G N -0.840 108.018 108.800 0.097 0.000 2.579 526 G HA2 0.354 4.312 3.960 -0.003 0.000 0.292 526 G HA3 0.354 4.312 3.960 -0.003 0.000 0.292 526 G C -1.833 173.071 174.900 0.006 0.000 1.484 526 G CA -0.752 44.381 45.100 0.054 0.000 0.813 526 G HN -0.216 nan 8.290 nan 0.000 0.515 527 D N -0.059 120.330 120.400 -0.018 0.000 2.451 527 D HA 0.582 5.220 4.640 -0.003 0.000 0.259 527 D C 0.957 177.200 176.300 -0.096 0.000 1.201 527 D CA 0.328 54.299 54.000 -0.048 0.000 1.028 527 D CB 1.325 42.102 40.800 -0.039 0.000 1.095 527 D HN 0.652 nan 8.370 nan 0.000 0.539 528 A N -0.228 122.521 122.820 -0.119 0.000 2.511 528 A HA 0.284 4.602 4.320 -0.003 0.000 0.242 528 A C 1.079 178.568 177.584 -0.158 0.000 1.069 528 A CA 0.249 52.175 52.037 -0.185 0.000 0.763 528 A CB -0.123 18.782 19.000 -0.159 0.000 1.001 528 A HN 0.587 nan 8.150 nan 0.000 0.498 529 T N -0.081 114.348 114.554 -0.208 0.000 3.054 529 T HA 0.315 4.663 4.350 -0.003 0.000 0.255 529 T C 0.615 175.227 174.700 -0.145 0.000 1.035 529 T CA 0.016 62.024 62.100 -0.154 0.000 0.941 529 T CB -0.021 68.757 68.868 -0.151 0.000 1.026 529 T HN 0.664 nan 8.240 nan 0.000 0.533 530 R N 1.560 121.955 120.500 -0.174 0.000 2.771 530 R HA 0.536 4.874 4.340 -0.003 0.000 0.274 530 R C -2.949 173.283 176.300 -0.112 0.000 0.987 530 R CA -2.286 53.731 56.100 -0.138 0.000 0.908 530 R CB 1.788 31.988 30.300 -0.167 0.000 1.213 530 R HN 0.130 nan 8.270 nan 0.000 0.468 531 P HA 0.098 nan 4.420 nan 0.000 0.274 531 P C -0.846 176.434 177.300 -0.033 0.000 1.237 531 P CA -0.305 62.770 63.100 -0.041 0.000 0.793 531 P CB 0.733 32.423 31.700 -0.017 0.000 0.977 532 A N 2.568 125.383 122.820 -0.009 0.000 2.425 532 A HA 0.320 4.639 4.320 -0.003 0.000 0.249 532 A C 0.365 177.972 177.584 0.038 0.000 1.084 532 A CA -0.401 51.644 52.037 0.015 0.000 0.781 532 A CB -0.480 18.539 19.000 0.033 0.000 1.019 532 A HN 0.541 nan 8.150 nan 0.000 0.490 533 L N 1.840 123.095 121.223 0.055 0.000 2.312 533 L HA 0.211 4.550 4.340 -0.003 0.000 0.281 533 L C 0.249 177.186 176.870 0.112 0.000 1.070 533 L CA -0.747 54.148 54.840 0.092 0.000 0.805 533 L CB 1.112 43.239 42.059 0.113 0.000 1.174 533 L HN 0.779 nan 8.230 nan 0.000 0.434 534 D N 4.504 124.976 120.400 0.121 0.000 2.425 534 D HA 0.058 4.696 4.640 -0.003 0.000 0.247 534 D C -1.724 174.671 176.300 0.159 0.000 1.147 534 D CA -1.678 52.400 54.000 0.129 0.000 0.879 534 D CB 1.558 42.429 40.800 0.118 0.000 1.179 534 D HN 0.181 nan 8.370 nan 0.000 0.456 535 P HA -0.158 nan 4.420 nan 0.000 0.217 535 P C 1.427 178.894 177.300 0.279 0.000 1.148 535 P CA 0.613 63.847 63.100 0.224 0.000 0.828 535 P CB 0.284 32.084 31.700 0.168 0.000 0.783 536 V N 0.693 120.742 119.914 0.224 0.000 2.358 536 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 536 V C 2.570 178.735 176.094 0.117 0.000 1.047 536 V CA 2.167 64.564 62.300 0.163 0.000 1.035 536 V CB -1.363 30.533 31.823 0.122 0.000 0.658 536 V HN 0.303 nan 8.190 nan 0.000 0.452 537 E N 0.113 120.387 120.200 0.125 0.000 2.106 537 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 537 E C 2.012 178.690 176.600 0.130 0.000 0.984 537 E CA 1.849 58.313 56.400 0.107 0.000 0.806 537 E CB -0.519 29.257 29.700 0.127 0.000 0.750 537 E HN 0.506 nan 8.360 nan 0.000 0.458 538 T N 0.835 115.516 114.554 0.212 0.000 2.708 538 T HA -0.120 4.229 4.350 -0.003 0.000 0.266 538 T C 1.979 176.773 174.700 0.157 0.000 1.037 538 T CA 1.446 63.713 62.100 0.278 0.000 1.146 538 T CB -0.259 68.785 68.868 0.294 0.000 0.865 538 T HN 0.054 nan 8.240 nan 0.000 0.435 539 V N 1.838 121.836 119.914 0.140 0.000 2.287 539 V HA -0.230 3.889 4.120 -0.003 0.000 0.248 539 V C 2.803 178.895 176.094 -0.004 0.000 1.053 539 V CA 1.647 63.990 62.300 0.071 0.000 1.027 539 V CB -0.633 31.201 31.823 0.018 0.000 0.646 539 V HN 0.507 nan 8.190 nan 0.000 0.447 540 Q N -0.395 119.390 119.800 -0.025 0.000 2.002 540 Q HA -0.256 4.082 4.340 -0.003 0.000 0.204 540 Q C 2.484 178.390 176.000 -0.157 0.000 0.988 540 Q CA 1.659 57.418 55.803 -0.074 0.000 0.843 540 Q CB -0.432 28.269 28.738 -0.062 0.000 0.908 540 Q HN 0.412 nan 8.270 nan 0.000 0.420 541 R N 0.675 121.017 120.500 -0.262 0.000 2.096 541 R HA -0.002 4.336 4.340 -0.003 0.000 0.235 541 R C 2.329 178.339 176.300 -0.484 0.000 1.127 541 R CA 0.885 56.642 56.100 -0.571 0.000 0.968 541 R CB -0.746 28.891 30.300 -1.105 0.000 0.861 541 R HN 0.253 nan 8.270 nan 0.000 0.440 542 L N -0.610 120.454 121.223 -0.266 0.000 2.093 542 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 542 L C 2.307 179.145 176.870 -0.052 0.000 1.085 542 L CA 1.229 55.988 54.840 -0.136 0.000 0.755 542 L CB -0.562 41.492 42.059 -0.008 0.000 0.904 542 L HN 0.194 nan 8.230 nan 0.000 0.435 543 A N 0.029 122.823 122.820 -0.042 0.000 1.933 543 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 543 A C 2.139 179.704 177.584 -0.031 0.000 1.175 543 A CA 1.607 53.637 52.037 -0.012 0.000 0.628 543 A CB -0.391 18.594 19.000 -0.026 0.000 0.814 543 A HN 0.442 nan 8.150 nan 0.000 0.444 544 E N -0.809 119.337 120.200 -0.090 0.000 2.153 544 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 544 E C 1.394 177.949 176.600 -0.074 0.000 0.988 544 E CA 0.840 57.183 56.400 -0.096 0.000 0.811 544 E CB -0.148 29.456 29.700 -0.160 0.000 0.746 544 E HN 0.411 nan 8.360 nan 0.000 0.466 545 L N -0.786 120.384 121.223 -0.088 0.000 2.552 545 L HA 0.080 4.418 4.340 -0.003 0.000 0.227 545 L C 1.493 178.394 176.870 0.052 0.000 1.146 545 L CA 1.451 56.267 54.840 -0.040 0.000 0.858 545 L CB -0.058 41.951 42.059 -0.083 0.000 0.969 545 L HN 0.296 nan 8.230 nan 0.000 0.451 546 G N -1.963 106.886 108.800 0.081 0.000 2.163 546 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.213 546 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.213 546 G C 0.536 175.584 174.900 0.247 0.000 0.991 546 G CA -0.022 45.167 45.100 0.148 0.000 0.653 546 G HN 0.635 nan 8.290 nan 0.000 0.518 547 A N -0.333 122.645 122.820 0.263 0.000 2.445 547 A HA 0.591 4.909 4.320 -0.003 0.000 0.242 547 A C 0.947 178.722 177.584 0.317 0.000 1.075 547 A CA 1.208 53.482 52.037 0.395 0.000 0.777 547 A CB 0.316 19.564 19.000 0.414 0.000 1.013 547 A HN 1.002 nan 8.150 nan 0.000 0.493 548 H N 0.950 120.152 119.070 0.220 0.000 2.448 548 H HA 0.345 4.899 4.556 -0.003 0.000 0.292 548 H C 0.872 176.274 175.328 0.124 0.000 1.035 548 H CA 1.626 57.745 56.048 0.119 0.000 1.349 548 H CB 0.237 30.031 29.762 0.053 0.000 1.425 548 H HN 0.927 nan 8.280 nan 0.000 0.539 549 G N -1.150 107.711 108.800 0.103 0.000 2.488 549 G HA2 0.454 4.412 3.960 -0.003 0.000 0.301 549 G HA3 0.454 4.412 3.960 -0.003 0.000 0.301 549 G C -1.543 173.488 174.900 0.218 0.000 1.339 549 G CA -0.295 44.826 45.100 0.034 0.000 0.803 549 G HN 0.537 nan 8.290 nan 0.000 0.482 550 V N -2.366 117.685 119.914 0.227 0.000 3.102 550 V HA 0.986 5.104 4.120 -0.003 0.000 0.312 550 V C 0.062 176.373 176.094 0.361 0.000 1.135 550 V CA -0.045 62.449 62.300 0.325 0.000 1.022 550 V CB 1.308 33.348 31.823 0.361 0.000 1.056 550 V HN 1.654 nan 8.190 nan 0.000 0.436 551 T N -0.316 114.462 114.554 0.374 0.000 2.907 551 T HA 0.941 5.289 4.350 -0.003 0.000 0.290 551 T C -0.902 174.126 174.700 0.546 0.000 1.066 551 T CA -0.553 61.772 62.100 0.376 0.000 1.012 551 T CB 2.094 71.087 68.868 0.208 0.000 1.184 551 T HN 1.952 nan 8.240 nan 0.000 0.522 552 F N -1.572 118.576 119.950 0.330 0.000 2.654 552 F HA 0.733 5.258 4.527 -0.003 0.000 0.308 552 F C -1.204 174.671 175.800 0.126 0.000 1.108 552 F CA -1.402 56.806 58.000 0.347 0.000 0.957 552 F CB 0.527 39.605 39.000 0.130 0.000 1.309 552 F HN 0.726 nan 8.300 nan 0.000 0.446 553 H N 1.673 120.879 119.070 0.225 0.000 2.487 553 H HA 0.231 4.785 4.556 -0.003 0.000 0.333 553 H C 0.553 176.030 175.328 0.248 0.000 1.114 553 H CA 0.404 56.455 56.048 0.006 0.000 1.310 553 H CB 1.095 30.825 29.762 -0.054 0.000 1.462 553 H HN 0.693 nan 8.280 nan 0.000 0.516 554 D N 1.445 122.026 120.400 0.302 0.000 2.154 554 D HA -0.249 4.389 4.640 -0.003 0.000 0.190 554 D C 0.720 177.160 176.300 0.234 0.000 1.003 554 D CA 1.616 55.821 54.000 0.342 0.000 0.849 554 D CB -0.218 40.713 40.800 0.218 0.000 0.942 554 D HN 0.538 nan 8.370 nan 0.000 0.446 555 D N 0.262 120.771 120.400 0.183 0.000 2.348 555 D HA -0.071 4.567 4.640 -0.003 0.000 0.216 555 D C 1.290 177.663 176.300 0.123 0.000 0.970 555 D CA 0.588 54.672 54.000 0.141 0.000 0.889 555 D CB -0.188 40.696 40.800 0.139 0.000 0.912 555 D HN 0.318 nan 8.370 nan 0.000 0.524 556 D N 0.047 120.564 120.400 0.194 0.000 2.149 556 D HA -0.086 4.552 4.640 -0.003 0.000 0.201 556 D C 2.043 178.385 176.300 0.071 0.000 0.972 556 D CA 0.380 54.501 54.000 0.201 0.000 0.835 556 D CB 0.111 41.141 40.800 0.383 0.000 0.966 556 D HN 0.206 nan 8.370 nan 0.000 0.476 557 L N -0.196 121.027 121.223 0.001 0.000 2.253 557 L HA 0.217 4.555 4.340 -0.003 0.000 0.205 557 L C 0.247 176.961 176.870 -0.259 0.000 1.078 557 L CA 0.880 55.588 54.840 -0.220 0.000 0.805 557 L CB 0.336 42.104 42.059 -0.485 0.000 0.963 557 L HN -0.207 nan 8.230 nan 0.000 0.459 558 I N 2.073 122.543 120.570 -0.168 0.000 2.420 558 I HA 0.322 4.490 4.170 -0.003 0.000 0.282 558 I C -2.253 173.791 176.117 -0.122 0.000 1.019 558 I CA -1.930 59.242 61.300 -0.214 0.000 1.130 558 I CB 1.336 39.302 38.000 -0.056 0.000 1.262 558 I HN -0.016 nan 8.210 nan 0.000 0.454 559 P HA -0.123 nan 4.420 nan 0.000 0.261 559 P C -0.145 177.197 177.300 0.070 0.000 1.183 559 P CA 0.093 63.188 63.100 -0.009 0.000 0.761 559 P CB 0.272 31.962 31.700 -0.016 0.000 0.785 560 F N 3.481 123.444 119.950 0.021 0.000 2.635 560 F HA 0.180 4.706 4.527 -0.002 0.000 0.379 560 F C 1.609 177.438 175.800 0.048 0.000 1.094 560 F CA 2.139 60.167 58.000 0.047 0.000 1.300 560 F CB -0.150 38.897 39.000 0.078 0.000 1.035 560 F HN 0.742 nan 8.300 nan 0.000 0.581 561 G N 2.856 111.391 108.800 -0.441 0.000 2.176 561 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.253 561 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.253 561 G C 0.295 175.153 174.900 -0.070 0.000 0.979 561 G CA 0.112 45.099 45.100 -0.189 0.000 0.641 561 G HN 0.853 nan 8.290 nan 0.000 0.530 562 S N 1.039 116.710 115.700 -0.050 0.000 2.560 562 S HA 0.512 4.981 4.470 -0.003 0.000 0.284 562 S C 1.049 175.648 174.600 -0.002 0.000 1.327 562 S CA 0.303 58.511 58.200 0.014 0.000 1.055 562 S CB 1.102 64.341 63.200 0.065 0.000 0.868 562 S HN 1.393 nan 8.310 nan 0.000 0.506 563 S N 1.664 117.376 115.700 0.020 0.000 2.600 563 S HA 0.122 4.590 4.470 -0.003 0.000 0.265 563 S C 0.806 175.418 174.600 0.021 0.000 1.325 563 S CA -0.579 57.628 58.200 0.012 0.000 1.002 563 S CB 0.401 63.610 63.200 0.015 0.000 0.921 563 S HN 0.715 nan 8.310 nan 0.000 0.554 564 D N 0.886 121.295 120.400 0.014 0.000 2.190 564 D HA -0.142 4.497 4.640 -0.003 0.000 0.200 564 D C 2.070 178.384 176.300 0.023 0.000 0.992 564 D CA 2.081 56.093 54.000 0.019 0.000 0.854 564 D CB -0.336 40.473 40.800 0.015 0.000 0.936 564 D HN 0.809 nan 8.370 nan 0.000 0.462 565 T N -2.837 111.728 114.554 0.017 0.000 2.942 565 T HA -0.009 4.339 4.350 -0.003 0.000 0.265 565 T C 1.768 176.471 174.700 0.004 0.000 1.062 565 T CA 0.708 62.814 62.100 0.010 0.000 1.139 565 T CB -0.321 68.549 68.868 0.004 0.000 0.883 565 T HN 0.177 nan 8.240 nan 0.000 0.468 566 E N 0.898 121.111 120.200 0.023 0.000 2.152 566 E HA -0.035 4.313 4.350 -0.003 0.000 0.192 566 E C 2.437 179.101 176.600 0.107 0.000 0.983 566 E CA 0.513 56.932 56.400 0.031 0.000 0.818 566 E CB -0.099 29.663 29.700 0.103 0.000 0.758 566 E HN 0.474 nan 8.360 nan 0.000 0.467 567 R N 1.480 122.051 120.500 0.118 0.000 2.075 567 R HA -0.195 4.144 4.340 -0.003 0.000 0.230 567 R C 2.426 178.782 176.300 0.093 0.000 1.140 567 R CA 1.694 57.873 56.100 0.131 0.000 0.928 567 R CB -0.259 30.083 30.300 0.070 0.000 0.834 567 R HN 0.061 nan 8.270 nan 0.000 0.429 568 E N 0.569 120.799 120.200 0.049 0.000 2.136 568 E HA -0.281 4.068 4.350 -0.003 0.000 0.208 568 E C 1.748 178.359 176.600 0.017 0.000 1.035 568 E CA 2.232 58.652 56.400 0.033 0.000 0.838 568 E CB -0.436 29.276 29.700 0.020 0.000 0.748 568 E HN 0.355 nan 8.360 nan 0.000 0.459 569 S N -1.010 114.674 115.700 -0.027 0.000 2.368 569 S HA -0.161 4.307 4.470 -0.003 0.000 0.224 569 S C 1.888 176.426 174.600 -0.104 0.000 1.029 569 S CA 1.512 59.659 58.200 -0.087 0.000 0.988 569 S CB -0.390 62.718 63.200 -0.152 0.000 0.838 569 S HN 0.517 nan 8.310 nan 0.000 0.462 570 H N 0.424 119.508 119.070 0.025 0.000 2.357 570 H HA 0.106 4.660 4.556 -0.003 0.000 0.301 570 H C 2.036 177.384 175.328 0.034 0.000 1.082 570 H CA 1.932 57.993 56.048 0.021 0.000 1.342 570 H CB -0.112 29.645 29.762 -0.009 0.000 1.389 570 H HN 0.365 nan 8.280 nan 0.000 0.511 571 I N 0.518 121.171 120.570 0.138 0.000 2.315 571 I HA -0.230 3.939 4.170 -0.003 0.000 0.248 571 I C 2.499 178.698 176.117 0.137 0.000 1.117 571 I CA 1.095 62.466 61.300 0.119 0.000 1.404 571 I CB -0.154 37.894 38.000 0.079 0.000 1.071 571 I HN 0.206 nan 8.210 nan 0.000 0.419 572 K N 1.966 122.417 120.400 0.084 0.000 2.025 572 K HA -0.198 4.120 4.320 -0.003 0.000 0.207 572 K C 2.371 179.010 176.600 0.065 0.000 1.049 572 K CA 1.582 57.904 56.287 0.059 0.000 0.933 572 K CB -0.064 32.452 32.500 0.028 0.000 0.714 572 K HN 0.349 nan 8.250 nan 0.000 0.438 573 R N -0.580 119.967 120.500 0.078 0.000 2.115 573 R HA -0.108 4.230 4.340 -0.003 0.000 0.226 573 R C 2.246 178.622 176.300 0.126 0.000 1.100 573 R CA 1.117 57.265 56.100 0.080 0.000 0.980 573 R CB -0.760 29.582 30.300 0.070 0.000 0.875 573 R HN 0.166 nan 8.270 nan 0.000 0.445 574 F N 2.314 122.270 119.950 0.010 0.000 2.084 574 F HA 0.017 4.543 4.527 -0.003 0.000 0.296 574 F C 2.623 178.415 175.800 -0.012 0.000 1.111 574 F CA 1.189 59.187 58.000 -0.003 0.000 1.224 574 F CB -0.232 38.747 39.000 -0.034 0.000 0.991 574 F HN -0.167 nan 8.300 nan 0.000 0.471 575 R N 0.115 120.596 120.500 -0.032 0.000 2.105 575 R HA -0.219 4.119 4.340 -0.003 0.000 0.239 575 R C 2.464 178.684 176.300 -0.133 0.000 1.135 575 R CA 1.724 57.749 56.100 -0.125 0.000 0.967 575 R CB -0.506 29.800 30.300 0.009 0.000 0.861 575 R HN 0.442 nan 8.270 nan 0.000 0.442 576 Q N -0.150 119.609 119.800 -0.069 0.000 2.084 576 Q HA -0.146 4.193 4.340 -0.003 0.000 0.202 576 Q C 1.846 177.794 176.000 -0.087 0.000 0.978 576 Q CA 1.772 57.540 55.803 -0.058 0.000 0.844 576 Q CB -0.056 28.670 28.738 -0.020 0.000 0.898 576 Q HN 0.428 nan 8.270 nan 0.000 0.426 577 A N 0.564 123.317 122.820 -0.111 0.000 1.933 577 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 577 A C 2.003 179.489 177.584 -0.164 0.000 1.175 577 A CA 0.937 52.907 52.037 -0.113 0.000 0.628 577 A CB -0.487 18.459 19.000 -0.090 0.000 0.814 577 A HN 0.363 nan 8.150 nan 0.000 0.444 578 L N 0.274 121.333 121.223 -0.274 0.000 2.017 578 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 578 L C 1.898 178.680 176.870 -0.148 0.000 1.073 578 L CA 2.110 56.795 54.840 -0.258 0.000 0.745 578 L CB -0.888 40.950 42.059 -0.369 0.000 0.894 578 L HN 0.349 nan 8.230 nan 0.000 0.432 579 D N -0.661 119.666 120.400 -0.121 0.000 2.117 579 D HA -0.142 4.496 4.640 -0.003 0.000 0.197 579 D C 2.184 178.448 176.300 -0.060 0.000 0.987 579 D CA 1.477 55.431 54.000 -0.075 0.000 0.829 579 D CB -0.123 40.642 40.800 -0.058 0.000 0.961 579 D HN 0.340 nan 8.370 nan 0.000 0.460 580 A N 0.326 123.109 122.820 -0.061 0.000 2.019 580 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 580 A C 2.209 179.766 177.584 -0.046 0.000 1.164 580 A CA 2.387 54.396 52.037 -0.047 0.000 0.644 580 A CB -0.574 18.400 19.000 -0.044 0.000 0.805 580 A HN 0.399 nan 8.150 nan 0.000 0.449 581 T N -5.651 108.869 114.554 -0.057 0.000 3.001 581 T HA 0.426 4.774 4.350 -0.003 0.000 0.251 581 T C 1.406 176.083 174.700 -0.039 0.000 1.040 581 T CA 1.051 63.123 62.100 -0.046 0.000 0.985 581 T CB 0.333 69.170 68.868 -0.052 0.000 1.011 581 T HN 1.657 nan 8.240 nan 0.000 0.509 582 G N 1.876 110.648 108.800 -0.047 0.000 2.159 582 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.256 582 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.256 582 G C 0.108 174.974 174.900 -0.056 0.000 0.977 582 G CA 0.137 45.214 45.100 -0.039 0.000 0.652 582 G HN 0.455 nan 8.290 nan 0.000 0.531 583 M N 1.761 121.316 119.600 -0.075 0.000 2.238 583 M HA 0.370 4.848 4.480 -0.003 0.000 0.347 583 M C 1.210 177.433 176.300 -0.128 0.000 1.173 583 M CA 0.627 55.870 55.300 -0.096 0.000 1.147 583 M CB 0.473 33.030 32.600 -0.072 0.000 1.547 583 M HN 0.553 nan 8.290 nan 0.000 0.455 584 T N -0.351 114.091 114.554 -0.186 0.000 2.948 584 T HA 0.699 5.048 4.350 -0.003 0.000 0.285 584 T C -0.326 174.354 174.700 -0.034 0.000 1.019 584 T CA -0.861 61.152 62.100 -0.146 0.000 1.013 584 T CB 1.567 70.284 68.868 -0.252 0.000 1.117 584 T HN 0.382 nan 8.240 nan 0.000 0.533 585 V N 3.371 123.314 119.914 0.047 0.000 2.289 585 V HA 0.319 4.438 4.120 -0.003 0.000 0.272 585 V C -1.879 174.289 176.094 0.124 0.000 1.026 585 V CA -1.535 60.867 62.300 0.169 0.000 0.807 585 V CB 1.000 33.003 31.823 0.300 0.000 1.044 585 V HN 0.773 nan 8.190 nan 0.000 0.443 586 P HA 0.060 nan 4.420 nan 0.000 0.227 586 P C 0.273 177.610 177.300 0.063 0.000 1.161 586 P CA 0.824 63.980 63.100 0.093 0.000 0.788 586 P CB 0.392 32.173 31.700 0.135 0.000 0.822 587 M N -0.741 118.878 119.600 0.032 0.000 2.465 587 M HA 0.660 5.139 4.480 -0.003 0.000 0.284 587 M C -2.144 174.032 176.300 -0.206 0.000 1.212 587 M CA -0.964 54.263 55.300 -0.122 0.000 0.910 587 M CB 2.275 34.703 32.600 -0.286 0.000 1.725 587 M HN -0.157 nan 8.290 nan 0.000 0.477 588 A N 1.852 124.431 122.820 -0.401 0.000 2.566 588 A HA 0.927 5.245 4.320 -0.003 0.000 0.292 588 A C -1.082 175.905 177.584 -0.995 0.000 1.112 588 A CA -0.418 51.171 52.037 -0.747 0.000 0.707 588 A CB 2.008 20.495 19.000 -0.855 0.000 1.302 588 A HN 0.891 nan 8.150 nan 0.000 0.409 589 T N -0.798 113.182 114.554 -0.957 0.000 2.762 589 T HA 0.702 5.050 4.350 -0.003 0.000 0.301 589 T C -1.039 173.438 174.700 -0.372 0.000 1.299 589 T CA 0.013 61.606 62.100 -0.845 0.000 1.005 589 T CB 1.578 70.071 68.868 -0.626 0.000 1.377 589 T HN 0.908 nan 8.240 nan 0.000 0.504 590 T N 2.969 117.474 114.554 -0.081 0.000 2.855 590 T HA 0.460 4.808 4.350 -0.003 0.000 0.281 590 T C -0.263 174.478 174.700 0.067 0.000 1.007 590 T CA -0.768 61.370 62.100 0.065 0.000 1.009 590 T CB 1.013 69.932 68.868 0.085 0.000 0.983 590 T HN 0.536 nan 8.240 nan 0.000 0.455 591 N N 2.929 121.597 118.700 -0.054 0.000 2.439 591 N HA 0.156 4.894 4.740 -0.003 0.000 0.243 591 N C -0.581 174.575 175.510 -0.590 0.000 1.088 591 N CA -0.251 52.517 53.050 -0.471 0.000 0.940 591 N CB 0.074 38.245 38.487 -0.526 0.000 1.180 591 N HN 0.568 nan 8.380 nan 0.000 0.505 592 L N 4.998 125.825 121.223 -0.660 0.000 3.100 592 L HA 0.286 4.624 4.340 -0.003 0.000 0.259 592 L C -0.077 176.411 176.870 -0.636 0.000 1.316 592 L CA -0.207 54.012 54.840 -1.035 0.000 0.992 592 L CB -0.385 41.093 42.059 -0.968 0.000 1.390 592 L HN 0.506 nan 8.230 nan 0.000 0.550 593 F N -5.374 114.434 119.950 -0.237 0.000 2.885 593 F HA 0.190 4.715 4.527 -0.002 0.000 0.389 593 F C 1.537 177.366 175.800 0.048 0.000 0.904 593 F CA -0.209 57.730 58.000 -0.102 0.000 1.047 593 F CB -0.188 38.684 39.000 -0.214 0.000 1.113 593 F HN -0.240 nan 8.300 nan 0.000 0.579 594 T N -0.550 113.932 114.554 -0.119 0.000 2.809 594 T HA -0.072 4.277 4.350 -0.003 0.000 0.260 594 T C 0.394 175.090 174.700 -0.007 0.000 1.039 594 T CA 1.481 63.581 62.100 0.000 0.000 1.141 594 T CB -0.549 68.252 68.868 -0.113 0.000 0.869 594 T HN 0.339 nan 8.240 nan 0.000 0.437 595 H N 2.257 121.273 119.070 -0.091 0.000 2.848 595 H HA 0.105 4.660 4.556 -0.002 0.000 0.341 595 H C -1.731 173.489 175.328 -0.180 0.000 1.060 595 H CA -1.454 54.437 56.048 -0.261 0.000 1.444 595 H CB 0.972 30.412 29.762 -0.537 0.000 1.446 595 H HN -0.068 nan 8.280 nan 0.000 0.583 596 P HA -0.257 nan 4.420 nan 0.000 0.217 596 P C 1.551 178.778 177.300 -0.123 0.000 1.148 596 P CA 1.012 63.961 63.100 -0.252 0.000 0.834 596 P CB 0.136 31.637 31.700 -0.332 0.000 0.783 597 V N -1.604 118.278 119.914 -0.054 0.000 2.568 597 V HA -0.192 3.927 4.120 -0.003 0.000 0.253 597 V C 1.260 177.180 176.094 -0.290 0.000 1.072 597 V CA 1.620 63.786 62.300 -0.224 0.000 1.084 597 V CB -1.030 30.540 31.823 -0.422 0.000 0.676 597 V HN -0.035 nan 8.190 nan 0.000 0.469 598 F N 1.067 121.054 119.950 0.061 0.000 2.663 598 F HA 0.204 4.730 4.527 -0.003 0.000 0.299 598 F C 1.941 177.732 175.800 -0.016 0.000 1.143 598 F CA 0.045 58.054 58.000 0.014 0.000 1.387 598 F CB -0.786 38.209 39.000 -0.009 0.000 1.019 598 F HN 0.305 nan 8.300 nan 0.000 0.523 599 K N -0.530 119.916 120.400 0.077 0.000 2.280 599 K HA -0.197 4.122 4.320 -0.003 0.000 0.202 599 K C 0.802 177.419 176.600 0.027 0.000 1.047 599 K CA 1.927 58.235 56.287 0.035 0.000 0.942 599 K CB -0.127 32.368 32.500 -0.008 0.000 0.739 599 K HN 0.141 nan 8.250 nan 0.000 0.457 600 D N 0.320 120.743 120.400 0.040 0.000 2.440 600 D HA 0.204 4.842 4.640 -0.003 0.000 0.216 600 D C -0.000 176.317 176.300 0.029 0.000 1.150 600 D CA 0.631 54.645 54.000 0.023 0.000 0.832 600 D CB 0.858 41.669 40.800 0.019 0.000 0.992 600 D HN 0.471 nan 8.370 nan 0.000 0.502 601 G N -1.858 106.975 108.800 0.056 0.000 2.408 601 G HA2 0.223 4.181 3.960 -0.003 0.000 0.682 601 G HA3 0.223 4.181 3.960 -0.003 0.000 0.682 601 G C 0.506 175.477 174.900 0.119 0.000 1.303 601 G CA -0.335 44.778 45.100 0.021 0.000 0.966 601 G HN 0.277 nan 8.290 nan 0.000 0.560 602 G N -1.320 107.455 108.800 -0.041 0.000 2.687 602 G HA2 0.435 4.393 3.960 -0.003 0.000 0.222 602 G HA3 0.435 4.393 3.960 -0.003 0.000 0.222 602 G C 1.346 176.303 174.900 0.096 0.000 1.445 602 G CA 1.099 46.158 45.100 -0.069 0.000 0.836 602 G HN 0.516 nan 8.290 nan 0.000 0.598 603 F N 2.145 122.044 119.950 -0.086 0.000 2.365 603 F HA 0.103 4.629 4.527 -0.002 0.000 0.300 603 F C 2.591 178.361 175.800 -0.049 0.000 1.090 603 F CA 1.283 59.226 58.000 -0.096 0.000 1.408 603 F CB -0.627 38.264 39.000 -0.181 0.000 1.060 603 F HN 0.275 nan 8.300 nan 0.000 0.534 604 T N -2.683 111.953 114.554 0.137 0.000 3.252 604 T HA 0.650 4.999 4.350 -0.003 0.000 0.286 604 T C 0.461 175.195 174.700 0.056 0.000 1.013 604 T CA -0.164 61.982 62.100 0.077 0.000 0.914 604 T CB -0.551 68.342 68.868 0.042 0.000 1.131 604 T HN 0.102 nan 8.240 nan 0.000 0.529 605 A N 1.722 124.588 122.820 0.077 0.000 2.498 605 A HA 0.351 4.669 4.320 -0.003 0.000 0.239 605 A C 1.363 178.980 177.584 0.054 0.000 1.068 605 A CA -0.408 51.671 52.037 0.070 0.000 0.766 605 A CB 0.049 19.114 19.000 0.107 0.000 1.003 605 A HN 0.380 nan 8.150 nan 0.000 0.497 606 N N 0.964 119.685 118.700 0.036 0.000 2.166 606 N HA -0.086 4.652 4.740 -0.003 0.000 0.186 606 N C -0.124 175.403 175.510 0.028 0.000 1.019 606 N CA 1.061 54.128 53.050 0.027 0.000 0.856 606 N CB -0.134 38.363 38.487 0.017 0.000 0.993 606 N HN 0.670 nan 8.380 nan 0.000 0.426 607 D N 0.633 121.051 120.400 0.031 0.000 2.358 607 D HA -0.005 4.633 4.640 -0.003 0.000 0.258 607 D C 1.215 177.542 176.300 0.044 0.000 1.223 607 D CA 0.028 54.045 54.000 0.028 0.000 0.886 607 D CB 1.206 42.017 40.800 0.019 0.000 1.120 607 D HN 0.142 nan 8.370 nan 0.000 0.482 608 R N 2.510 123.031 120.500 0.036 0.000 2.081 608 R HA -0.173 4.166 4.340 -0.003 0.000 0.235 608 R C 1.310 177.642 176.300 0.053 0.000 1.131 608 R CA 1.665 57.790 56.100 0.041 0.000 0.960 608 R CB 0.151 30.467 30.300 0.028 0.000 0.856 608 R HN 0.449 nan 8.270 nan 0.000 0.436 609 D N -0.311 120.115 120.400 0.043 0.000 2.178 609 D HA -0.127 4.511 4.640 -0.003 0.000 0.201 609 D C 1.850 178.204 176.300 0.091 0.000 0.980 609 D CA 0.960 54.990 54.000 0.050 0.000 0.842 609 D CB -0.481 40.330 40.800 0.018 0.000 0.948 609 D HN 0.177 nan 8.370 nan 0.000 0.472 610 V N 0.814 120.781 119.914 0.090 0.000 2.358 610 V HA -0.178 3.941 4.120 -0.003 0.000 0.246 610 V C 2.684 178.925 176.094 0.246 0.000 1.047 610 V CA 1.664 64.057 62.300 0.156 0.000 1.035 610 V CB -0.529 31.354 31.823 0.100 0.000 0.658 610 V HN 0.162 nan 8.190 nan 0.000 0.452 611 R N -0.134 120.474 120.500 0.179 0.000 2.105 611 R HA -0.143 4.195 4.340 -0.003 0.000 0.239 611 R C 2.499 178.895 176.300 0.159 0.000 1.135 611 R CA 1.393 57.601 56.100 0.181 0.000 0.967 611 R CB -0.360 30.009 30.300 0.115 0.000 0.861 611 R HN 0.491 nan 8.270 nan 0.000 0.442 612 R N -0.484 120.095 120.500 0.131 0.000 2.073 612 R HA -0.144 4.194 4.340 -0.003 0.000 0.229 612 R C 2.175 178.559 176.300 0.139 0.000 1.120 612 R CA 1.402 57.561 56.100 0.099 0.000 0.967 612 R CB -0.430 29.917 30.300 0.079 0.000 0.862 612 R HN 0.227 nan 8.270 nan 0.000 0.436 613 Y N 1.473 121.822 120.300 0.081 0.000 2.165 613 Y HA -0.234 4.315 4.550 -0.003 0.000 0.286 613 Y C 2.229 178.238 175.900 0.181 0.000 1.155 613 Y CA 1.255 59.416 58.100 0.100 0.000 1.164 613 Y CB -0.486 38.020 38.460 0.077 0.000 0.978 613 Y HN 0.058 nan 8.280 nan 0.000 0.513 614 A N 0.362 123.305 122.820 0.204 0.000 1.908 614 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 614 A C 2.373 180.018 177.584 0.101 0.000 1.181 614 A CA 1.978 54.101 52.037 0.143 0.000 0.627 614 A CB -1.221 17.920 19.000 0.234 0.000 0.818 614 A HN 0.567 nan 8.150 nan 0.000 0.445 615 L N -1.159 120.139 121.223 0.124 0.000 2.017 615 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 615 L C 2.925 179.750 176.870 -0.076 0.000 1.073 615 L CA 1.221 56.069 54.840 0.015 0.000 0.745 615 L CB -0.432 41.576 42.059 -0.085 0.000 0.894 615 L HN 0.293 nan 8.230 nan 0.000 0.432 616 R N 0.007 120.445 120.500 -0.103 0.000 2.081 616 R HA -0.160 4.179 4.340 -0.003 0.000 0.235 616 R C 2.196 178.396 176.300 -0.167 0.000 1.131 616 R CA 0.997 57.016 56.100 -0.136 0.000 0.960 616 R CB -0.544 29.701 30.300 -0.091 0.000 0.856 616 R HN 0.138 nan 8.270 nan 0.000 0.436 617 K N 0.726 120.974 120.400 -0.253 0.000 2.032 617 K HA -0.091 4.228 4.320 -0.003 0.000 0.209 617 K C 1.898 178.448 176.600 -0.084 0.000 1.048 617 K CA 2.101 58.254 56.287 -0.223 0.000 0.927 617 K CB -0.764 31.536 32.500 -0.333 0.000 0.712 617 K HN 0.099 nan 8.250 nan 0.000 0.441 618 T N 1.235 115.763 114.554 -0.043 0.000 2.652 618 T HA -0.092 4.257 4.350 -0.003 0.000 0.267 618 T C 1.970 176.632 174.700 -0.063 0.000 1.039 618 T CA 1.752 63.870 62.100 0.029 0.000 1.153 618 T CB -0.263 68.683 68.868 0.131 0.000 0.863 618 T HN 0.172 nan 8.240 nan 0.000 0.428 619 I N 0.508 120.995 120.570 -0.139 0.000 2.226 619 I HA -0.184 3.985 4.170 -0.003 0.000 0.245 619 I C 2.832 178.869 176.117 -0.133 0.000 1.100 619 I CA 1.251 62.399 61.300 -0.254 0.000 1.374 619 I CB -0.310 37.395 38.000 -0.491 0.000 1.057 619 I HN 0.114 nan 8.210 nan 0.000 0.413 620 R N 1.046 121.496 120.500 -0.084 0.000 2.083 620 R HA -0.239 4.099 4.340 -0.003 0.000 0.237 620 R C 2.064 178.397 176.300 0.055 0.000 1.137 620 R CA 2.179 58.274 56.100 -0.007 0.000 0.951 620 R CB -0.268 30.024 30.300 -0.014 0.000 0.851 620 R HN 0.249 nan 8.270 nan 0.000 0.434 621 N N -0.171 118.572 118.700 0.072 0.000 2.396 621 N HA -0.017 4.721 4.740 -0.003 0.000 0.180 621 N C 1.431 177.029 175.510 0.146 0.000 1.028 621 N CA 0.769 53.922 53.050 0.172 0.000 0.893 621 N CB 0.059 38.697 38.487 0.253 0.000 0.967 621 N HN 0.259 nan 8.380 nan 0.000 0.440 622 I N 0.247 120.779 120.570 -0.064 0.000 2.226 622 I HA -0.239 3.930 4.170 -0.003 0.000 0.245 622 I C 1.332 177.465 176.117 0.027 0.000 1.100 622 I CA 0.974 62.179 61.300 -0.159 0.000 1.374 622 I CB -0.216 37.689 38.000 -0.158 0.000 1.057 622 I HN 0.131 nan 8.210 nan 0.000 0.413 623 D N 0.704 121.185 120.400 0.134 0.000 2.123 623 D HA -0.191 4.447 4.640 -0.003 0.000 0.196 623 D C 1.999 178.334 176.300 0.058 0.000 0.992 623 D CA 1.201 55.277 54.000 0.126 0.000 0.833 623 D CB -0.331 40.593 40.800 0.207 0.000 0.954 623 D HN 0.194 nan 8.370 nan 0.000 0.455 624 L N 0.837 122.135 121.223 0.126 0.000 2.056 624 L HA 0.003 4.342 4.340 -0.003 0.000 0.207 624 L C 2.118 179.114 176.870 0.211 0.000 1.078 624 L CA 1.709 56.648 54.840 0.166 0.000 0.749 624 L CB -0.816 41.376 42.059 0.222 0.000 0.901 624 L HN -0.027 nan 8.230 nan 0.000 0.433 625 A N -0.940 122.038 122.820 0.263 0.000 1.908 625 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 625 A C 2.292 179.938 177.584 0.104 0.000 1.181 625 A CA 2.118 54.317 52.037 0.270 0.000 0.627 625 A CB -1.211 17.953 19.000 0.273 0.000 0.818 625 A HN 0.315 nan 8.150 nan 0.000 0.445 626 V N 0.107 119.987 119.914 -0.056 0.000 2.287 626 V HA -0.299 3.820 4.120 -0.003 0.000 0.248 626 V C 2.432 178.464 176.094 -0.103 0.000 1.053 626 V CA 2.389 64.570 62.300 -0.198 0.000 1.027 626 V CB -0.831 30.621 31.823 -0.617 0.000 0.646 626 V HN 0.653 nan 8.190 nan 0.000 0.447 627 E N -0.456 119.714 120.200 -0.051 0.000 2.118 627 E HA -0.218 4.131 4.350 -0.003 0.000 0.195 627 E C 1.841 178.463 176.600 0.037 0.000 0.992 627 E CA 1.011 57.412 56.400 0.001 0.000 0.804 627 E CB -0.122 29.598 29.700 0.033 0.000 0.741 627 E HN 0.322 nan 8.360 nan 0.000 0.458 628 L N -0.689 120.585 121.223 0.085 0.000 2.599 628 L HA 0.119 4.457 4.340 -0.003 0.000 0.230 628 L C 1.339 178.260 176.870 0.084 0.000 1.141 628 L CA 1.202 56.109 54.840 0.112 0.000 0.877 628 L CB 0.047 42.238 42.059 0.220 0.000 1.009 628 L HN 0.264 nan 8.230 nan 0.000 0.447 629 G N -1.432 107.397 108.800 0.048 0.000 2.141 629 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.231 629 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.231 629 G C 0.509 175.428 174.900 0.031 0.000 0.984 629 G CA 0.019 45.133 45.100 0.023 0.000 0.660 629 G HN 0.649 nan 8.290 nan 0.000 0.525 630 A N -0.516 122.336 122.820 0.053 0.000 2.450 630 A HA 0.731 5.049 4.320 -0.003 0.000 0.255 630 A C 1.075 178.658 177.584 -0.003 0.000 1.096 630 A CA 0.915 52.979 52.037 0.045 0.000 0.778 630 A CB 0.546 19.587 19.000 0.070 0.000 1.031 630 A HN 0.249 nan 8.150 nan 0.000 0.494 631 K N 0.304 120.697 120.400 -0.013 0.000 2.354 631 K HA 0.155 4.474 4.320 -0.003 0.000 0.194 631 K C -0.151 176.409 176.600 -0.066 0.000 1.045 631 K CA 0.874 57.131 56.287 -0.049 0.000 1.026 631 K CB 0.698 33.166 32.500 -0.053 0.000 0.866 631 K HN 0.664 nan 8.250 nan 0.000 0.530 632 T N -0.092 114.439 114.554 -0.037 0.000 2.848 632 T HA 0.308 4.656 4.350 -0.003 0.000 0.285 632 T C -1.736 172.937 174.700 -0.044 0.000 0.995 632 T CA -0.545 61.538 62.100 -0.029 0.000 0.970 632 T CB 1.131 70.005 68.868 0.009 0.000 0.976 632 T HN -0.039 nan 8.240 nan 0.000 0.441 633 Y N 3.077 123.313 120.300 -0.107 0.000 2.328 633 Y HA 0.583 5.131 4.550 -0.002 0.000 0.333 633 Y C -0.580 175.391 175.900 0.118 0.000 0.958 633 Y CA -0.727 57.345 58.100 -0.048 0.000 1.167 633 Y CB 0.881 39.291 38.460 -0.083 0.000 1.151 633 Y HN 0.413 nan 8.280 nan 0.000 0.470 634 V N 5.345 125.103 119.914 -0.259 0.000 2.607 634 V HA 0.686 4.804 4.120 -0.003 0.000 0.289 634 V C -0.182 175.968 176.094 0.094 0.000 1.053 634 V CA -0.357 61.915 62.300 -0.047 0.000 0.996 634 V CB 1.290 32.997 31.823 -0.194 0.000 0.995 634 V HN 0.863 nan 8.190 nan 0.000 0.476 635 A N 5.046 128.049 122.820 0.305 0.000 2.323 635 A HA 0.550 4.869 4.320 -0.003 0.000 0.305 635 A C -1.314 176.472 177.584 0.336 0.000 1.275 635 A CA -0.469 51.795 52.037 0.378 0.000 0.804 635 A CB 0.378 19.791 19.000 0.688 0.000 1.152 635 A HN 0.932 nan 8.150 nan 0.000 0.487 636 W N 3.664 125.010 121.300 0.077 0.000 2.282 636 W HA 0.552 5.210 4.660 -0.003 0.000 0.322 636 W C 0.403 176.915 176.519 -0.012 0.000 1.011 636 W CA -1.156 56.211 57.345 0.036 0.000 1.392 636 W CB 1.054 30.511 29.460 -0.006 0.000 1.215 636 W HN 0.741 nan 8.180 nan 0.000 0.394 637 G N 3.801 112.416 108.800 -0.308 0.000 3.102 637 G HA2 0.269 4.227 3.960 -0.003 0.000 0.264 637 G HA3 0.269 4.227 3.960 -0.003 0.000 0.264 637 G C 0.939 175.306 174.900 -0.889 0.000 0.788 637 G CA 0.063 44.861 45.100 -0.504 0.000 2.029 637 G HN 0.855 nan 8.290 nan 0.000 0.608 638 G N 1.119 108.904 108.800 -1.692 0.000 2.471 638 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.219 638 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.219 638 G C 1.652 176.117 174.900 -0.724 0.000 1.125 638 G CA 0.007 44.069 45.100 -1.729 0.000 0.775 638 G HN 0.438 nan 8.290 nan 0.000 0.548 639 R N 0.519 120.715 120.500 -0.507 0.000 2.334 639 R HA 0.125 4.464 4.340 -0.003 0.000 0.216 639 R C -0.290 175.898 176.300 -0.187 0.000 0.905 639 R CA 0.024 55.978 56.100 -0.243 0.000 1.064 639 R CB 0.382 30.610 30.300 -0.121 0.000 1.046 639 R HN 0.287 nan 8.270 nan 0.000 0.508 640 E N 1.346 121.407 120.200 -0.231 0.000 2.052 640 E HA 0.445 4.793 4.350 -0.003 0.000 0.283 640 E C 0.642 177.168 176.600 -0.123 0.000 1.071 640 E CA -0.097 56.212 56.400 -0.151 0.000 0.851 640 E CB 1.119 30.727 29.700 -0.154 0.000 1.066 640 E HN 0.340 nan 8.360 nan 0.000 0.396 641 G N 1.002 109.753 108.800 -0.082 0.000 2.373 641 G HA2 0.498 4.457 3.960 -0.003 0.000 0.250 641 G HA3 0.498 4.457 3.960 -0.003 0.000 0.250 641 G C -1.592 173.280 174.900 -0.048 0.000 1.304 641 G CA -0.110 44.948 45.100 -0.070 0.000 0.948 641 G HN 0.696 nan 8.290 nan 0.000 0.474 642 A N -1.646 121.149 122.820 -0.042 0.000 2.608 642 A HA 0.782 5.100 4.320 -0.003 0.000 0.292 642 A C -0.282 177.288 177.584 -0.024 0.000 1.066 642 A CA 0.312 52.332 52.037 -0.028 0.000 0.676 642 A CB 1.372 20.359 19.000 -0.021 0.000 1.277 642 A HN 0.658 nan 8.150 nan 0.000 0.413 643 E N 0.108 120.298 120.200 -0.017 0.000 2.460 643 E HA 0.204 4.553 4.350 -0.003 0.000 0.200 643 E C 0.410 177.005 176.600 -0.009 0.000 1.011 643 E CA 1.101 57.494 56.400 -0.012 0.000 0.912 643 E CB 0.668 30.361 29.700 -0.010 0.000 0.953 643 E HN 0.749 nan 8.360 nan 0.000 0.494 644 S N -2.152 113.542 115.700 -0.008 0.000 2.595 644 S HA 0.616 5.084 4.470 -0.003 0.000 0.281 644 S C 1.126 175.723 174.600 -0.005 0.000 1.117 644 S CA -0.556 57.641 58.200 -0.005 0.000 0.873 644 S CB 1.442 64.640 63.200 -0.004 0.000 1.108 644 S HN 0.018 nan 8.310 nan 0.000 0.477 645 G N 0.744 109.542 108.800 -0.002 0.000 2.404 645 G HA2 0.100 4.059 3.960 -0.003 0.000 0.215 645 G HA3 0.100 4.059 3.960 -0.003 0.000 0.215 645 G C 1.272 176.172 174.900 0.000 0.000 1.174 645 G CA 0.694 45.793 45.100 -0.001 0.000 0.780 645 G HN 1.217 nan 8.290 nan 0.000 0.537 646 A N 0.543 123.363 122.820 0.000 0.000 2.208 646 A HA 0.589 4.907 4.320 -0.003 0.000 0.209 646 A C 2.502 180.087 177.584 0.001 0.000 1.161 646 A CA 1.368 53.406 52.037 0.001 0.000 0.782 646 A CB -0.271 18.730 19.000 0.002 0.000 0.816 646 A HN 0.614 nan 8.150 nan 0.000 0.477 647 A N -1.024 121.795 122.820 -0.001 0.000 2.067 647 A HA 0.136 4.454 4.320 -0.003 0.000 0.219 647 A C 1.069 178.652 177.584 -0.000 0.000 1.158 647 A CA 1.406 53.442 52.037 -0.002 0.000 0.661 647 A CB -0.065 18.932 19.000 -0.005 0.000 0.801 647 A HN 0.255 nan 8.150 nan 0.000 0.452 648 K N 0.651 121.050 120.400 -0.001 0.000 2.601 648 K HA 0.223 4.542 4.320 -0.003 0.000 0.249 648 K C -1.870 174.732 176.600 0.004 0.000 0.966 648 K CA -0.491 55.797 56.287 0.001 0.000 0.827 648 K CB 1.073 33.570 32.500 -0.006 0.000 1.178 648 K HN 0.091 nan 8.250 nan 0.000 0.437 649 D N 4.384 124.789 120.400 0.008 0.000 2.336 649 D HA 0.054 4.692 4.640 -0.003 0.000 0.249 649 D C 0.570 176.879 176.300 0.015 0.000 1.213 649 D CA 0.027 54.034 54.000 0.012 0.000 0.870 649 D CB 1.271 42.079 40.800 0.014 0.000 1.076 649 D HN 0.332 nan 8.370 nan 0.000 0.483 650 V N 5.385 125.309 119.914 0.015 0.000 2.591 650 V HA -0.154 3.964 4.120 -0.003 0.000 0.249 650 V C 2.479 178.592 176.094 0.032 0.000 1.053 650 V CA 1.221 63.532 62.300 0.018 0.000 1.068 650 V CB -0.328 31.503 31.823 0.014 0.000 0.689 650 V HN 0.511 nan 8.190 nan 0.000 0.462 651 R N -0.233 120.288 120.500 0.035 0.000 2.096 651 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 651 R C 2.176 178.504 176.300 0.046 0.000 1.127 651 R CA 1.366 57.492 56.100 0.044 0.000 0.968 651 R CB -0.505 29.816 30.300 0.035 0.000 0.861 651 R HN 0.396 nan 8.270 nan 0.000 0.440 652 V N 0.642 120.578 119.914 0.036 0.000 2.453 652 V HA -0.134 3.985 4.120 -0.003 0.000 0.247 652 V C 2.342 178.461 176.094 0.042 0.000 1.048 652 V CA 1.716 64.037 62.300 0.035 0.000 1.049 652 V CB -0.591 31.247 31.823 0.026 0.000 0.672 652 V HN 0.388 nan 8.190 nan 0.000 0.457 653 A N 0.023 122.866 122.820 0.038 0.000 1.940 653 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 653 A C 2.205 179.825 177.584 0.060 0.000 1.176 653 A CA 1.761 53.821 52.037 0.038 0.000 0.631 653 A CB -0.525 18.487 19.000 0.020 0.000 0.814 653 A HN 0.510 nan 8.150 nan 0.000 0.446 654 L N -0.676 120.593 121.223 0.077 0.000 2.156 654 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 654 L C 1.976 178.959 176.870 0.188 0.000 1.095 654 L CA 0.994 55.923 54.840 0.149 0.000 0.770 654 L CB -0.596 41.566 42.059 0.171 0.000 0.914 654 L HN 0.299 nan 8.230 nan 0.000 0.439 655 D N 0.106 120.572 120.400 0.110 0.000 2.092 655 D HA -0.162 4.477 4.640 -0.003 0.000 0.193 655 D C 2.330 178.676 176.300 0.077 0.000 0.994 655 D CA 1.046 55.094 54.000 0.080 0.000 0.828 655 D CB -0.147 40.681 40.800 0.047 0.000 0.963 655 D HN 0.121 nan 8.370 nan 0.000 0.450 656 R N -0.020 120.519 120.500 0.065 0.000 2.096 656 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 656 R C 2.226 178.562 176.300 0.060 0.000 1.127 656 R CA 0.542 56.670 56.100 0.047 0.000 0.968 656 R CB -0.746 29.581 30.300 0.046 0.000 0.861 656 R HN 0.270 nan 8.270 nan 0.000 0.440 657 M N 1.266 120.946 119.600 0.133 0.000 2.099 657 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 657 M C 2.230 178.772 176.300 0.403 0.000 1.067 657 M CA 1.774 57.206 55.300 0.221 0.000 1.124 657 M CB -0.229 32.459 32.600 0.148 0.000 1.353 657 M HN -0.013 nan 8.290 nan 0.000 0.410 658 K N -0.311 120.362 120.400 0.455 0.000 2.063 658 K HA -0.258 4.061 4.320 -0.003 0.000 0.208 658 K C 2.034 178.679 176.600 0.075 0.000 1.048 658 K CA 2.011 58.448 56.287 0.250 0.000 0.928 658 K CB -0.423 32.110 32.500 0.056 0.000 0.713 658 K HN 0.538 nan 8.250 nan 0.000 0.442 659 E N -0.122 120.093 120.200 0.025 0.000 2.085 659 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 659 E C 1.829 178.348 176.600 -0.134 0.000 0.994 659 E CA 1.257 57.631 56.400 -0.044 0.000 0.801 659 E CB -0.178 29.498 29.700 -0.040 0.000 0.743 659 E HN 0.498 nan 8.360 nan 0.000 0.453 660 A N 0.177 122.841 122.820 -0.260 0.000 1.877 660 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 660 A C 1.887 179.087 177.584 -0.641 0.000 1.186 660 A CA 1.244 52.904 52.037 -0.628 0.000 0.620 660 A CB -0.779 17.493 19.000 -1.213 0.000 0.822 660 A HN 0.307 nan 8.150 nan 0.000 0.443 661 F N 0.532 120.294 119.950 -0.313 0.000 2.206 661 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 661 F C 2.016 177.727 175.800 -0.150 0.000 1.090 661 F CA 1.438 59.290 58.000 -0.248 0.000 1.323 661 F CB -0.332 38.531 39.000 -0.228 0.000 1.028 661 F HN 0.190 nan 8.300 nan 0.000 0.492 662 D N -0.027 120.392 120.400 0.031 0.000 2.144 662 D HA -0.157 4.482 4.640 -0.003 0.000 0.199 662 D C 2.500 178.821 176.300 0.036 0.000 0.984 662 D CA 0.747 54.771 54.000 0.041 0.000 0.834 662 D CB -0.365 40.430 40.800 -0.007 0.000 0.955 662 D HN 0.113 nan 8.370 nan 0.000 0.465 663 L N 0.485 121.683 121.223 -0.041 0.000 2.027 663 L HA -0.088 4.251 4.340 -0.003 0.000 0.206 663 L C 2.280 179.155 176.870 0.008 0.000 1.074 663 L CA 1.059 55.874 54.840 -0.041 0.000 0.745 663 L CB -0.645 41.341 42.059 -0.122 0.000 0.898 663 L HN 0.107 nan 8.230 nan 0.000 0.433 664 L N -0.932 120.257 121.223 -0.055 0.000 2.141 664 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 664 L C 2.572 179.575 176.870 0.222 0.000 1.094 664 L CA 1.072 55.942 54.840 0.050 0.000 0.763 664 L CB -1.069 40.883 42.059 -0.178 0.000 0.908 664 L HN 0.313 nan 8.230 nan 0.000 0.437 665 G N -0.378 108.542 108.800 0.200 0.000 2.418 665 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 665 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 665 G C 1.477 176.489 174.900 0.186 0.000 1.158 665 G CA 0.692 45.964 45.100 0.286 0.000 0.771 665 G HN 0.442 nan 8.290 nan 0.000 0.545 666 E N -0.746 119.536 120.200 0.136 0.000 2.110 666 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 666 E C 2.040 178.677 176.600 0.062 0.000 0.988 666 E CA 0.838 57.287 56.400 0.082 0.000 0.804 666 E CB -0.283 29.457 29.700 0.067 0.000 0.745 666 E HN 0.505 nan 8.360 nan 0.000 0.458 667 Y N 1.231 121.540 120.300 0.016 0.000 2.114 667 Y HA -0.217 4.331 4.550 -0.003 0.000 0.284 667 Y C 2.237 178.097 175.900 -0.068 0.000 1.143 667 Y CA 1.995 60.082 58.100 -0.022 0.000 1.135 667 Y CB -0.529 37.933 38.460 0.004 0.000 0.980 667 Y HN 0.056 nan 8.280 nan 0.000 0.499 668 V N -3.103 116.758 119.914 -0.089 0.000 2.548 668 V HA -0.162 3.956 4.120 -0.003 0.000 0.249 668 V C 1.977 177.932 176.094 -0.232 0.000 1.055 668 V CA 2.267 64.446 62.300 -0.202 0.000 1.065 668 V CB -1.448 30.457 31.823 0.137 0.000 0.681 668 V HN 0.430 nan 8.190 nan 0.000 0.462 669 T N 1.978 116.468 114.554 -0.107 0.000 2.708 669 T HA -0.169 4.180 4.350 -0.003 0.000 0.266 669 T C 2.190 176.792 174.700 -0.163 0.000 1.037 669 T CA 2.434 64.481 62.100 -0.089 0.000 1.146 669 T CB -0.529 68.326 68.868 -0.021 0.000 0.865 669 T HN 0.887 nan 8.240 nan 0.000 0.435 670 S N 1.424 116.999 115.700 -0.207 0.000 2.399 670 S HA -0.122 4.346 4.470 -0.003 0.000 0.231 670 S C 1.908 176.311 174.600 -0.329 0.000 1.022 670 S CA 0.700 58.767 58.200 -0.221 0.000 0.983 670 S CB -0.348 62.739 63.200 -0.189 0.000 0.803 670 S HN 0.341 nan 8.310 nan 0.000 0.480 671 Q N 0.745 120.200 119.800 -0.575 0.000 2.424 671 Q HA 0.235 4.573 4.340 -0.003 0.000 0.204 671 Q C 1.499 177.219 176.000 -0.467 0.000 0.933 671 Q CA 0.706 56.080 55.803 -0.716 0.000 0.929 671 Q CB -0.422 27.382 28.738 -1.556 0.000 1.037 671 Q HN 0.832 nan 8.270 nan 0.000 0.511 672 G N 1.050 109.669 108.800 -0.302 0.000 2.176 672 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.252 672 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.252 672 G C -0.453 174.459 174.900 0.019 0.000 1.024 672 G CA -0.093 44.940 45.100 -0.113 0.000 0.755 672 G HN 0.163 nan 8.290 nan 0.000 0.507 673 Y N 0.148 120.384 120.300 -0.106 0.000 2.336 673 Y HA 0.442 4.990 4.550 -0.003 0.000 0.331 673 Y C 0.792 176.638 175.900 -0.090 0.000 1.211 673 Y CA -1.428 56.616 58.100 -0.093 0.000 1.346 673 Y CB 0.984 39.380 38.460 -0.106 0.000 1.271 673 Y HN 0.150 nan 8.280 nan 0.000 0.538 674 D N 1.423 121.863 120.400 0.066 0.000 2.557 674 D HA 0.155 4.794 4.640 -0.003 0.000 0.236 674 D C -0.849 175.412 176.300 -0.066 0.000 1.154 674 D CA 0.111 54.101 54.000 -0.017 0.000 0.985 674 D CB 0.011 40.796 40.800 -0.026 0.000 1.010 674 D HN 0.492 nan 8.370 nan 0.000 0.516 675 T N 1.396 115.894 114.554 -0.094 0.000 2.933 675 T HA 0.553 4.901 4.350 -0.003 0.000 0.305 675 T C -0.820 173.718 174.700 -0.271 0.000 1.092 675 T CA -0.864 61.132 62.100 -0.174 0.000 1.008 675 T CB 1.076 69.835 68.868 -0.182 0.000 1.102 675 T HN 0.338 nan 8.240 nan 0.000 0.469 676 R N 2.214 122.549 120.500 -0.276 0.000 2.919 676 R HA 0.682 5.021 4.340 -0.003 0.000 0.260 676 R C -1.430 174.738 176.300 -0.220 0.000 1.067 676 R CA -0.699 55.255 56.100 -0.243 0.000 1.003 676 R CB 0.903 31.098 30.300 -0.176 0.000 1.192 676 R HN 0.420 nan 8.270 nan 0.000 0.488 677 F N -0.226 119.835 119.950 0.185 0.000 2.458 677 F HA 0.668 5.193 4.527 -0.003 0.000 0.330 677 F C 0.117 176.131 175.800 0.357 0.000 1.082 677 F CA -0.700 57.475 58.000 0.292 0.000 0.995 677 F CB 2.237 41.419 39.000 0.303 0.000 1.170 677 F HN 0.755 nan 8.300 nan 0.000 0.478 678 A N 3.905 127.018 122.820 0.488 0.000 2.353 678 A HA 0.698 5.017 4.320 -0.003 0.000 0.299 678 A C -0.820 176.922 177.584 0.263 0.000 1.089 678 A CA -0.574 51.646 52.037 0.304 0.000 0.736 678 A CB 0.460 19.619 19.000 0.265 0.000 1.195 678 A HN 0.727 nan 8.150 nan 0.000 0.447 679 I N 1.866 122.543 120.570 0.178 0.000 2.416 679 I HA 0.150 4.318 4.170 -0.003 0.000 0.288 679 I C 0.578 176.796 176.117 0.169 0.000 1.051 679 I CA 0.111 61.507 61.300 0.160 0.000 1.375 679 I CB 1.194 39.210 38.000 0.026 0.000 1.407 679 I HN 0.744 nan 8.210 nan 0.000 0.516 680 E N 8.847 129.186 120.200 0.231 0.000 2.046 680 E HA 0.319 4.667 4.350 -0.003 0.000 0.279 680 E C -2.367 174.427 176.600 0.323 0.000 0.989 680 E CA -1.998 54.558 56.400 0.260 0.000 0.798 680 E CB 0.982 30.847 29.700 0.275 0.000 1.086 680 E HN 0.270 nan 8.360 nan 0.000 0.399 681 P HA 0.160 nan 4.420 nan 0.000 0.275 681 P C -1.295 176.182 177.300 0.295 0.000 1.227 681 P CA -0.242 62.997 63.100 0.232 0.000 0.781 681 P CB 0.750 32.554 31.700 0.175 0.000 0.906 682 K N 3.523 124.013 120.400 0.151 0.000 2.535 682 K HA 0.313 4.631 4.320 -0.003 0.000 0.251 682 K C -2.297 174.272 176.600 -0.052 0.000 0.942 682 K CA -1.954 54.290 56.287 -0.072 0.000 0.798 682 K CB 2.244 34.621 32.500 -0.205 0.000 1.267 682 K HN 0.122 nan 8.250 nan 0.000 0.434 683 P HA -0.096 nan 4.420 nan 0.000 0.218 683 P C -0.648 176.616 177.300 -0.059 0.000 1.152 683 P CA 0.933 63.999 63.100 -0.057 0.000 0.826 683 P CB 0.121 31.803 31.700 -0.031 0.000 0.790 684 N N -1.253 117.415 118.700 -0.053 0.000 3.116 684 N HA 0.105 4.844 4.740 -0.003 0.000 0.244 684 N C -1.326 174.172 175.510 -0.019 0.000 1.485 684 N CA -0.528 52.502 53.050 -0.034 0.000 0.884 684 N CB 1.595 40.071 38.487 -0.018 0.000 1.415 684 N HN -0.096 nan 8.380 nan 0.000 0.524 685 E N -0.155 120.046 120.200 0.002 0.000 7.439 685 E HA -0.095 4.253 4.350 -0.003 0.000 0.300 685 E C -2.151 174.496 176.600 0.077 0.000 0.813 685 E CA -0.137 56.283 56.400 0.033 0.000 1.419 685 E CB 0.197 29.926 29.700 0.048 0.000 0.921 685 E HN 0.586 nan 8.360 nan 0.000 0.266 686 P HA -0.011 nan 4.420 nan 0.000 0.240 686 P C 0.067 177.360 177.300 -0.012 0.000 1.190 686 P CA 0.456 63.567 63.100 0.019 0.000 0.781 686 P CB 0.317 32.032 31.700 0.026 0.000 0.931 687 R N -0.030 120.447 120.500 -0.039 0.000 2.500 687 R HA 0.345 4.684 4.340 -0.003 0.000 0.275 687 R C 1.956 178.239 176.300 -0.029 0.000 1.051 687 R CA 0.011 56.085 56.100 -0.043 0.000 1.088 687 R CB -0.817 29.440 30.300 -0.071 0.000 1.063 687 R HN -0.015 nan 8.270 nan 0.000 0.511 688 G N 0.826 109.612 108.800 -0.023 0.000 2.469 688 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 688 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 688 G C -0.034 174.853 174.900 -0.022 0.000 1.150 688 G CA 0.952 46.043 45.100 -0.015 0.000 0.763 688 G HN 0.511 nan 8.290 nan 0.000 0.561 689 D N -0.950 119.429 120.400 -0.036 0.000 2.934 689 D HA 0.445 5.084 4.640 -0.003 0.000 0.230 689 D C -0.863 175.397 176.300 -0.067 0.000 1.204 689 D CA -0.421 53.550 54.000 -0.048 0.000 0.873 689 D CB 2.418 43.191 40.800 -0.045 0.000 1.645 689 D HN 0.004 nan 8.370 nan 0.000 0.502 690 I N 1.750 122.270 120.570 -0.083 0.000 2.460 690 I HA 0.286 4.455 4.170 -0.003 0.000 0.298 690 I C 0.376 176.424 176.117 -0.115 0.000 0.989 690 I CA -0.828 60.408 61.300 -0.106 0.000 1.173 690 I CB 1.719 39.653 38.000 -0.110 0.000 1.338 690 I HN 0.118 nan 8.210 nan 0.000 0.456 691 L N 6.217 127.369 121.223 -0.119 0.000 2.439 691 L HA 0.209 4.547 4.340 -0.003 0.000 0.269 691 L C 0.250 177.038 176.870 -0.136 0.000 1.179 691 L CA -0.556 54.211 54.840 -0.122 0.000 0.828 691 L CB 0.194 42.184 42.059 -0.116 0.000 1.106 691 L HN 0.552 nan 8.230 nan 0.000 0.467 692 L N 2.310 123.451 121.223 -0.136 0.000 3.664 692 L HA -0.161 4.178 4.340 -0.003 0.000 0.560 692 L C -1.599 175.219 176.870 -0.086 0.000 1.285 692 L CA -0.480 54.309 54.840 -0.084 0.000 0.864 692 L CB -1.177 40.807 42.059 -0.125 0.000 1.512 692 L HN 0.613 nan 8.230 nan 0.000 0.853 693 P HA -0.064 nan 4.420 nan 0.000 0.229 693 P C 0.749 178.020 177.300 -0.049 0.000 1.160 693 P CA 1.681 64.673 63.100 -0.179 0.000 0.777 693 P CB 0.283 31.811 31.700 -0.286 0.000 0.814 694 T N -5.529 109.053 114.554 0.047 0.000 2.812 694 T HA 0.336 4.684 4.350 -0.003 0.000 0.294 694 T C 1.022 175.839 174.700 0.196 0.000 1.159 694 T CA -0.663 61.540 62.100 0.172 0.000 1.008 694 T CB 1.282 70.298 68.868 0.246 0.000 1.289 694 T HN -0.296 nan 8.240 nan 0.000 0.514 695 V N 1.386 121.395 119.914 0.158 0.000 2.324 695 V HA -0.075 4.044 4.120 -0.003 0.000 0.250 695 V C 2.851 179.001 176.094 0.094 0.000 1.060 695 V CA 2.797 65.161 62.300 0.107 0.000 1.042 695 V CB -1.428 30.428 31.823 0.056 0.000 0.650 695 V HN 1.093 nan 8.190 nan 0.000 0.450 696 G N -1.189 107.669 108.800 0.097 0.000 2.433 696 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.216 696 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.216 696 G C 1.279 176.177 174.900 -0.003 0.000 1.186 696 G CA 1.200 46.311 45.100 0.018 0.000 0.779 696 G HN 0.626 nan 8.290 nan 0.000 0.543 697 H N 0.822 119.918 119.070 0.043 0.000 2.352 697 H HA 0.119 4.674 4.556 -0.003 0.000 0.299 697 H C 2.848 178.215 175.328 0.066 0.000 1.097 697 H CA 1.495 57.572 56.048 0.048 0.000 1.311 697 H CB -0.213 29.566 29.762 0.028 0.000 1.377 697 H HN 0.413 nan 8.280 nan 0.000 0.504 698 A N 0.685 123.607 122.820 0.170 0.000 1.898 698 A HA -0.107 4.212 4.320 -0.003 0.000 0.216 698 A C 2.337 179.989 177.584 0.114 0.000 1.181 698 A CA 1.292 53.401 52.037 0.120 0.000 0.620 698 A CB -0.773 18.275 19.000 0.080 0.000 0.819 698 A HN 0.327 nan 8.150 nan 0.000 0.442 699 L N -0.791 120.473 121.223 0.069 0.000 2.046 699 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 699 L C 3.087 179.977 176.870 0.032 0.000 1.077 699 L CA 1.073 55.933 54.840 0.033 0.000 0.747 699 L CB -0.523 41.553 42.059 0.027 0.000 0.896 699 L HN 0.447 nan 8.230 nan 0.000 0.432 700 A N -0.277 122.569 122.820 0.044 0.000 1.898 700 A HA -0.255 4.064 4.320 -0.003 0.000 0.216 700 A C 2.167 179.778 177.584 0.045 0.000 1.181 700 A CA 1.352 53.407 52.037 0.030 0.000 0.620 700 A CB -0.798 18.212 19.000 0.016 0.000 0.819 700 A HN 0.396 nan 8.150 nan 0.000 0.442 701 F N 0.723 120.646 119.950 -0.047 0.000 2.126 701 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 701 F C 1.897 177.619 175.800 -0.129 0.000 1.096 701 F CA 1.737 59.694 58.000 -0.072 0.000 1.255 701 F CB -0.267 38.693 39.000 -0.066 0.000 0.997 701 F HN 0.181 nan 8.300 nan 0.000 0.479 702 I N 0.360 120.836 120.570 -0.156 0.000 2.264 702 I HA -0.278 3.891 4.170 -0.003 0.000 0.248 702 I C 2.100 178.061 176.117 -0.259 0.000 1.111 702 I CA 1.255 62.392 61.300 -0.272 0.000 1.382 702 I CB -0.507 37.440 38.000 -0.089 0.000 1.060 702 I HN 0.112 nan 8.210 nan 0.000 0.418 703 E N 0.505 120.606 120.200 -0.165 0.000 2.333 703 E HA -0.184 4.164 4.350 -0.003 0.000 0.198 703 E C 1.827 178.329 176.600 -0.164 0.000 1.007 703 E CA 0.793 57.120 56.400 -0.121 0.000 0.845 703 E CB -0.172 29.487 29.700 -0.069 0.000 0.766 703 E HN 0.303 nan 8.360 nan 0.000 0.507 704 R N -0.187 120.151 120.500 -0.270 0.000 2.334 704 R HA 0.233 4.571 4.340 -0.003 0.000 0.216 704 R C 0.583 176.677 176.300 -0.343 0.000 0.905 704 R CA -0.037 55.897 56.100 -0.276 0.000 1.064 704 R CB 0.027 30.155 30.300 -0.286 0.000 1.046 704 R HN 0.049 nan 8.270 nan 0.000 0.508 705 L N 0.202 121.179 121.223 -0.411 0.000 2.453 705 L HA 0.112 4.450 4.340 -0.003 0.000 0.261 705 L C 1.711 178.486 176.870 -0.159 0.000 1.179 705 L CA -0.351 54.268 54.840 -0.368 0.000 0.813 705 L CB 0.607 42.313 42.059 -0.587 0.000 1.110 705 L HN 0.087 nan 8.230 nan 0.000 0.466 706 E N 1.202 121.351 120.200 -0.085 0.000 2.085 706 E HA -0.127 4.222 4.350 -0.003 0.000 0.194 706 E C 0.465 177.094 176.600 0.047 0.000 0.994 706 E CA 1.458 57.853 56.400 -0.009 0.000 0.801 706 E CB 0.203 29.912 29.700 0.016 0.000 0.743 706 E HN 0.411 nan 8.360 nan 0.000 0.453 707 R N -0.062 120.520 120.500 0.136 0.000 2.724 707 R HA 0.179 4.517 4.340 -0.003 0.000 0.284 707 R C -1.978 174.500 176.300 0.297 0.000 1.481 707 R CA -1.340 54.873 56.100 0.188 0.000 1.652 707 R CB 1.066 31.490 30.300 0.206 0.000 1.175 707 R HN -0.031 nan 8.270 nan 0.000 0.613 708 P HA -0.260 nan 4.420 nan 0.000 0.217 708 P C 1.132 178.608 177.300 0.294 0.000 1.148 708 P CA 1.161 64.388 63.100 0.213 0.000 0.828 708 P CB 0.300 32.038 31.700 0.064 0.000 0.783 709 E N -0.094 120.229 120.200 0.205 0.000 2.333 709 E HA -0.148 4.200 4.350 -0.003 0.000 0.198 709 E C 1.441 178.169 176.600 0.213 0.000 1.007 709 E CA 1.079 57.592 56.400 0.189 0.000 0.845 709 E CB -1.166 28.601 29.700 0.111 0.000 0.766 709 E HN 0.229 nan 8.360 nan 0.000 0.507 710 L N -0.067 121.238 121.223 0.136 0.000 2.552 710 L HA 0.070 4.408 4.340 -0.003 0.000 0.227 710 L C 0.035 176.844 176.870 -0.101 0.000 1.146 710 L CA 0.703 55.506 54.840 -0.063 0.000 0.858 710 L CB -0.523 41.379 42.059 -0.262 0.000 0.969 710 L HN 0.038 nan 8.230 nan 0.000 0.451 711 Y N -1.702 118.830 120.300 0.386 0.000 2.462 711 Y HA 0.697 5.246 4.550 -0.003 0.000 0.346 711 Y C 0.693 176.485 175.900 -0.181 0.000 0.976 711 Y CA -0.887 57.360 58.100 0.245 0.000 1.044 711 Y CB 1.591 40.081 38.460 0.051 0.000 1.230 711 Y HN -0.166 nan 8.280 nan 0.000 0.455 712 G N 0.405 108.907 108.800 -0.498 0.000 3.058 712 G HA2 0.677 4.636 3.960 -0.003 0.000 0.282 712 G HA3 0.677 4.636 3.960 -0.003 0.000 0.282 712 G C -1.399 173.267 174.900 -0.390 0.000 1.248 712 G CA -0.702 43.765 45.100 -1.054 0.000 0.822 712 G HN 0.748 nan 8.290 nan 0.000 0.579 713 V N -1.900 117.835 119.914 -0.299 0.000 2.864 713 V HA 0.801 4.920 4.120 -0.003 0.000 0.314 713 V C -0.870 175.253 176.094 0.049 0.000 1.073 713 V CA -1.229 61.039 62.300 -0.053 0.000 0.956 713 V CB 1.941 33.752 31.823 -0.020 0.000 1.023 713 V HN 0.657 nan 8.190 nan 0.000 0.435 714 N N 3.139 121.909 118.700 0.117 0.000 2.776 714 N HA 0.566 5.304 4.740 -0.003 0.000 0.245 714 N C -3.002 172.605 175.510 0.162 0.000 1.121 714 N CA -1.816 51.337 53.050 0.172 0.000 0.852 714 N CB 1.634 40.228 38.487 0.178 0.000 1.142 714 N HN 0.515 nan 8.380 nan 0.000 0.514 715 P HA 0.158 nan 4.420 nan 0.000 0.275 715 P C -0.934 176.525 177.300 0.265 0.000 1.228 715 P CA -0.062 63.181 63.100 0.239 0.000 0.786 715 P CB 0.843 32.664 31.700 0.202 0.000 0.927 716 E N 1.555 121.848 120.200 0.154 0.000 2.210 716 E HA 0.190 4.538 4.350 -0.003 0.000 0.266 716 E C 0.688 177.043 176.600 -0.408 0.000 0.883 716 E CA -0.733 55.556 56.400 -0.186 0.000 0.761 716 E CB 1.424 30.734 29.700 -0.649 0.000 1.156 716 E HN 0.009 nan 8.360 nan 0.000 0.412 717 V N 4.062 123.422 119.914 -0.923 0.000 2.231 717 V HA -0.304 3.815 4.120 -0.003 0.000 0.250 717 V C 2.026 177.791 176.094 -0.548 0.000 1.058 717 V CA 2.606 64.094 62.300 -1.353 0.000 1.022 717 V CB -0.760 30.631 31.823 -0.719 0.000 0.640 717 V HN 0.940 nan 8.190 nan 0.000 0.445 718 G N -1.924 106.696 108.800 -0.301 0.000 2.432 718 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.219 718 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.219 718 G C 1.295 176.217 174.900 0.036 0.000 1.135 718 G CA 1.004 46.035 45.100 -0.115 0.000 0.767 718 G HN 0.686 nan 8.290 nan 0.000 0.550 719 H N 0.013 119.037 119.070 -0.077 0.000 2.326 719 H HA -0.023 4.531 4.556 -0.003 0.000 0.301 719 H C 2.569 177.924 175.328 0.045 0.000 1.081 719 H CA 0.909 56.953 56.048 -0.008 0.000 1.334 719 H CB 0.304 30.081 29.762 0.025 0.000 1.385 719 H HN 0.229 nan 8.280 nan 0.000 0.504 720 E N 1.101 121.448 120.200 0.245 0.000 2.106 720 E HA -0.151 4.198 4.350 -0.003 0.000 0.192 720 E C 2.089 178.778 176.600 0.149 0.000 0.984 720 E CA 0.802 57.342 56.400 0.234 0.000 0.806 720 E CB -0.200 29.737 29.700 0.396 0.000 0.750 720 E HN 0.609 nan 8.360 nan 0.000 0.458 721 Q N -0.219 119.641 119.800 0.100 0.000 2.291 721 Q HA 0.010 4.348 4.340 -0.003 0.000 0.205 721 Q C 2.002 178.020 176.000 0.030 0.000 0.970 721 Q CA 0.719 56.552 55.803 0.050 0.000 0.876 721 Q CB -0.136 28.605 28.738 0.004 0.000 0.935 721 Q HN 0.272 nan 8.270 nan 0.000 0.455 722 M N -0.765 118.856 119.600 0.035 0.000 2.476 722 M HA -0.057 4.422 4.480 -0.003 0.000 0.262 722 M C 1.471 177.785 176.300 0.023 0.000 1.079 722 M CA 0.800 56.110 55.300 0.016 0.000 1.104 722 M CB 0.295 32.900 32.600 0.009 0.000 1.409 722 M HN 0.120 nan 8.290 nan 0.000 0.467 723 A N -0.650 122.194 122.820 0.040 0.000 2.465 723 A HA 0.512 4.830 4.320 -0.003 0.000 0.255 723 A C 1.443 179.050 177.584 0.039 0.000 1.274 723 A CA 0.394 52.454 52.037 0.038 0.000 0.920 723 A CB -0.406 18.623 19.000 0.049 0.000 1.033 723 A HN 0.556 nan 8.150 nan 0.000 0.516 724 G N -0.501 108.320 108.800 0.035 0.000 2.153 724 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.252 724 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.252 724 G C 0.108 175.026 174.900 0.030 0.000 0.994 724 G CA 0.568 45.684 45.100 0.027 0.000 0.698 724 G HN 0.462 nan 8.290 nan 0.000 0.521 725 L N -0.111 121.144 121.223 0.052 0.000 2.421 725 L HA 0.389 4.727 4.340 -0.003 0.000 0.263 725 L C 0.801 177.700 176.870 0.050 0.000 1.122 725 L CA -1.061 53.810 54.840 0.052 0.000 0.804 725 L CB 0.781 42.890 42.059 0.083 0.000 1.150 725 L HN 0.145 nan 8.230 nan 0.000 0.457 726 N N 0.959 119.654 118.700 -0.009 0.000 2.401 726 N HA -0.026 4.712 4.740 -0.003 0.000 0.255 726 N C 0.452 175.995 175.510 0.055 0.000 1.110 726 N CA 0.140 53.149 53.050 -0.067 0.000 0.949 726 N CB 0.601 38.847 38.487 -0.402 0.000 1.110 726 N HN 0.503 nan 8.380 nan 0.000 0.490 727 F N 7.086 127.035 119.950 -0.001 0.000 2.113 727 F HA 0.088 4.613 4.527 -0.002 0.000 0.297 727 F C -0.882 174.954 175.800 0.060 0.000 1.103 727 F CA 0.928 58.952 58.000 0.039 0.000 1.248 727 F CB -0.883 38.148 39.000 0.051 0.000 0.999 727 F HN 0.475 nan 8.300 nan 0.000 0.475 728 P HA -0.233 nan 4.420 nan 0.000 0.216 728 P C 1.296 178.623 177.300 0.045 0.000 1.154 728 P CA 2.253 65.386 63.100 0.055 0.000 0.865 728 P CB -0.347 31.463 31.700 0.183 0.000 0.789 729 H N -1.815 117.198 119.070 -0.095 0.000 2.387 729 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 729 H C 2.189 177.434 175.328 -0.137 0.000 1.090 729 H CA 0.884 56.864 56.048 -0.113 0.000 1.332 729 H CB -0.549 29.158 29.762 -0.092 0.000 1.386 729 H HN 0.205 nan 8.280 nan 0.000 0.516 730 G N 1.172 109.946 108.800 -0.044 0.000 2.402 730 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.216 730 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.216 730 G C 1.592 176.371 174.900 -0.202 0.000 1.162 730 G CA 0.367 45.398 45.100 -0.115 0.000 0.777 730 G HN 0.158 nan 8.290 nan 0.000 0.539 731 I N 2.030 122.382 120.570 -0.362 0.000 2.226 731 I HA -0.116 4.052 4.170 -0.003 0.000 0.245 731 I C 3.243 179.274 176.117 -0.143 0.000 1.100 731 I CA 1.096 62.202 61.300 -0.323 0.000 1.374 731 I CB -1.344 36.395 38.000 -0.434 0.000 1.057 731 I HN 0.253 nan 8.210 nan 0.000 0.413 732 A N 0.114 122.874 122.820 -0.100 0.000 1.908 732 A HA -0.285 4.034 4.320 -0.003 0.000 0.218 732 A C 2.364 179.949 177.584 0.000 0.000 1.181 732 A CA 1.979 53.989 52.037 -0.046 0.000 0.627 732 A CB -0.764 18.184 19.000 -0.085 0.000 0.818 732 A HN 0.540 nan 8.150 nan 0.000 0.445 733 Q N -0.691 119.092 119.800 -0.028 0.000 2.084 733 Q HA -0.095 4.243 4.340 -0.003 0.000 0.202 733 Q C 2.192 178.273 176.000 0.136 0.000 0.978 733 Q CA 1.564 57.395 55.803 0.047 0.000 0.844 733 Q CB -0.352 28.379 28.738 -0.011 0.000 0.898 733 Q HN 0.614 nan 8.270 nan 0.000 0.426 734 A N 0.565 123.411 122.820 0.043 0.000 1.902 734 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 734 A C 2.026 179.645 177.584 0.059 0.000 1.181 734 A CA 1.195 53.249 52.037 0.028 0.000 0.623 734 A CB -0.698 18.279 19.000 -0.038 0.000 0.818 734 A HN 0.452 nan 8.150 nan 0.000 0.443 735 L N -2.680 118.581 121.223 0.063 0.000 2.056 735 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 735 L C 2.504 179.454 176.870 0.135 0.000 1.078 735 L CA 1.553 56.447 54.840 0.089 0.000 0.749 735 L CB -0.463 41.640 42.059 0.072 0.000 0.901 735 L HN 0.760 nan 8.230 nan 0.000 0.433 736 W N 0.792 122.081 121.300 -0.019 0.000 2.363 736 W HA -0.213 4.446 4.660 -0.002 0.000 0.296 736 W C 2.329 178.844 176.519 -0.005 0.000 1.212 736 W CA 1.549 58.885 57.345 -0.015 0.000 1.260 736 W CB -0.044 29.396 29.460 -0.032 0.000 1.131 736 W HN 0.085 nan 8.180 nan 0.000 0.530 737 A N 0.030 122.898 122.820 0.080 0.000 2.167 737 A HA 0.293 4.612 4.320 -0.003 0.000 0.214 737 A C 1.805 179.353 177.584 -0.060 0.000 1.151 737 A CA 1.177 53.176 52.037 -0.064 0.000 0.735 737 A CB -1.216 17.814 19.000 0.050 0.000 0.802 737 A HN 0.933 nan 8.150 nan 0.000 0.467 738 G N -0.792 108.006 108.800 -0.004 0.000 2.176 738 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.252 738 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.252 738 G C 0.563 175.546 174.900 0.138 0.000 1.024 738 G CA 0.624 45.758 45.100 0.057 0.000 0.755 738 G HN 0.371 nan 8.290 nan 0.000 0.507 739 K N -0.926 119.512 120.400 0.064 0.000 2.413 739 K HA 0.265 4.583 4.320 -0.003 0.000 0.204 739 K C 0.733 177.268 176.600 -0.108 0.000 1.041 739 K CA -0.459 55.771 56.287 -0.095 0.000 1.082 739 K CB 0.681 33.091 32.500 -0.150 0.000 0.871 739 K HN 0.399 nan 8.250 nan 0.000 0.535 740 L N 2.208 123.496 121.223 0.109 0.000 2.401 740 L HA 0.171 4.509 4.340 -0.003 0.000 0.283 740 L C 0.339 177.457 176.870 0.414 0.000 1.151 740 L CA 0.158 55.078 54.840 0.133 0.000 0.942 740 L CB -0.310 41.768 42.059 0.032 0.000 1.283 740 L HN -0.086 nan 8.230 nan 0.000 0.442 741 F N 2.799 122.847 119.950 0.164 0.000 2.569 741 F HA 0.203 4.729 4.527 -0.003 0.000 0.295 741 F C 1.162 177.142 175.800 0.301 0.000 1.115 741 F CA 0.095 58.216 58.000 0.201 0.000 1.450 741 F CB -0.528 38.566 39.000 0.157 0.000 1.107 741 F HN 0.553 nan 8.300 nan 0.000 0.563 742 H N -1.670 117.601 119.070 0.336 0.000 2.987 742 H HA 0.432 4.987 4.556 -0.003 0.000 0.316 742 H C -1.575 173.827 175.328 0.123 0.000 1.380 742 H CA -0.700 55.501 56.048 0.255 0.000 1.160 742 H CB 1.967 31.825 29.762 0.160 0.000 1.865 742 H HN -0.046 nan 8.280 nan 0.000 0.521 743 I N 2.210 122.731 120.570 -0.083 0.000 2.752 743 I HA 0.203 4.372 4.170 -0.003 0.000 0.295 743 I C -1.461 174.647 176.117 -0.015 0.000 1.219 743 I CA -0.620 60.660 61.300 -0.033 0.000 1.030 743 I CB 2.109 39.980 38.000 -0.215 0.000 1.259 743 I HN 0.441 nan 8.210 nan 0.000 0.423 744 D N 7.691 128.130 120.400 0.064 0.000 2.344 744 D HA 0.509 5.147 4.640 -0.003 0.000 0.239 744 D C -0.857 175.371 176.300 -0.119 0.000 1.064 744 D CA 0.043 54.064 54.000 0.035 0.000 0.829 744 D CB 2.087 42.941 40.800 0.091 0.000 1.129 744 D HN 0.312 nan 8.370 nan 0.000 0.506 745 L N 3.290 124.373 121.223 -0.233 0.000 2.307 745 L HA 0.521 4.859 4.340 -0.003 0.000 0.284 745 L C 0.377 177.270 176.870 0.039 0.000 1.023 745 L CA -0.677 54.015 54.840 -0.246 0.000 0.810 745 L CB 0.944 42.606 42.059 -0.661 0.000 1.231 745 L HN 0.411 nan 8.230 nan 0.000 0.423 746 N N 1.591 120.377 118.700 0.143 0.000 3.496 746 N HA 0.580 5.318 4.740 -0.003 0.000 0.331 746 N C -0.956 174.646 175.510 0.153 0.000 1.532 746 N CA -0.489 52.686 53.050 0.208 0.000 0.863 746 N CB 1.069 39.619 38.487 0.107 0.000 1.927 746 N HN 0.499 nan 8.380 nan 0.000 0.529 747 G N -1.515 107.314 108.800 0.048 0.000 2.574 747 G HA2 0.571 4.529 3.960 -0.003 0.000 0.299 747 G HA3 0.571 4.529 3.960 -0.003 0.000 0.299 747 G C -1.800 173.064 174.900 -0.059 0.000 1.298 747 G CA -0.312 44.772 45.100 -0.028 0.000 0.952 747 G HN 0.652 nan 8.290 nan 0.000 0.477 748 Q N -0.312 119.440 119.800 -0.080 0.000 2.284 748 Q HA 0.502 4.841 4.340 -0.003 0.000 0.269 748 Q C -0.533 175.415 176.000 -0.087 0.000 1.026 748 Q CA -0.660 55.083 55.803 -0.100 0.000 0.831 748 Q CB 1.789 30.470 28.738 -0.096 0.000 1.322 748 Q HN 0.674 nan 8.270 nan 0.000 0.419 749 S N 2.127 117.770 115.700 -0.095 0.000 3.334 749 S HA 0.746 5.215 4.470 -0.003 0.000 0.188 749 S C 0.559 175.124 174.600 -0.058 0.000 1.404 749 S CA 0.051 58.212 58.200 -0.066 0.000 1.040 749 S CB -0.174 62.995 63.200 -0.052 0.000 1.352 749 S HN 1.380 nan 8.310 nan 0.000 0.501 750 G N 1.762 110.532 108.800 -0.050 0.000 2.549 750 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.404 750 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.404 750 G C -0.726 174.153 174.900 -0.037 0.000 1.292 750 G CA -0.815 44.266 45.100 -0.032 0.000 0.935 750 G HN 0.661 nan 8.290 nan 0.000 0.512 751 I N 2.199 122.761 120.570 -0.014 0.000 2.308 751 I HA 0.463 4.632 4.170 -0.003 0.000 0.293 751 I C 0.746 176.867 176.117 0.006 0.000 1.078 751 I CA 0.179 61.476 61.300 -0.005 0.000 1.292 751 I CB 0.335 38.340 38.000 0.009 0.000 1.423 751 I HN 0.822 nan 8.210 nan 0.000 0.493 752 K N 5.115 125.511 120.400 -0.007 0.000 2.644 752 K HA 0.281 4.599 4.320 -0.003 0.000 0.284 752 K C -0.847 175.764 176.600 0.017 0.000 1.023 752 K CA -1.064 55.251 56.287 0.047 0.000 0.809 752 K CB 0.563 33.104 32.500 0.069 0.000 1.504 752 K HN 0.209 nan 8.250 nan 0.000 0.365 753 Y N 0.558 120.872 120.300 0.023 0.000 2.757 753 Y HA 0.098 4.645 4.550 -0.004 0.000 0.344 753 Y C 0.024 175.930 175.900 0.011 0.000 1.263 753 Y CA -0.258 57.855 58.100 0.022 0.000 1.493 753 Y CB -0.018 38.467 38.460 0.042 0.000 1.342 753 Y HN 0.649 nan 8.280 nan 0.000 0.627 754 D N 2.575 122.930 120.400 -0.075 0.000 2.342 754 D HA 0.053 4.691 4.640 -0.003 0.000 0.260 754 D C 0.314 176.483 176.300 -0.217 0.000 1.278 754 D CA 0.153 54.067 54.000 -0.143 0.000 0.910 754 D CB 0.798 41.578 40.800 -0.034 0.000 1.079 754 D HN 0.727 nan 8.370 nan 0.000 0.496 755 Q N 2.071 121.654 119.800 -0.362 0.000 2.163 755 Q HA -0.021 4.317 4.340 -0.003 0.000 0.198 755 Q C -0.068 175.845 176.000 -0.144 0.000 0.954 755 Q CA 0.388 56.014 55.803 -0.296 0.000 0.851 755 Q CB 0.298 28.839 28.738 -0.330 0.000 0.928 755 Q HN 0.543 nan 8.270 nan 0.000 0.459 756 D N 0.553 120.883 120.400 -0.115 0.000 2.723 756 D HA -0.154 4.484 4.640 -0.003 0.000 0.236 756 D C -0.697 175.622 176.300 0.032 0.000 1.138 756 D CA 0.620 54.584 54.000 -0.059 0.000 0.676 756 D CB -1.441 39.273 40.800 -0.142 0.000 1.069 756 D HN 0.237 nan 8.370 nan 0.000 0.430 757 L N -0.298 120.945 121.223 0.034 0.000 2.479 757 L HA 0.114 4.452 4.340 -0.003 0.000 0.270 757 L C 1.764 178.736 176.870 0.170 0.000 1.236 757 L CA -0.235 54.658 54.840 0.089 0.000 0.823 757 L CB 0.244 42.312 42.059 0.014 0.000 1.098 757 L HN 0.138 nan 8.230 nan 0.000 0.500 758 R N 0.887 121.477 120.500 0.150 0.000 2.694 758 R HA 0.084 4.423 4.340 -0.003 0.000 0.268 758 R C -0.370 175.897 176.300 -0.055 0.000 1.061 758 R CA -0.590 55.476 56.100 -0.058 0.000 1.133 758 R CB 0.283 30.477 30.300 -0.178 0.000 1.020 758 R HN 0.362 nan 8.270 nan 0.000 0.475 759 F N 2.035 121.862 119.950 -0.205 0.000 2.572 759 F HA 0.255 4.781 4.527 -0.002 0.000 0.370 759 F C 1.327 177.076 175.800 -0.084 0.000 1.103 759 F CA 1.644 59.608 58.000 -0.060 0.000 1.286 759 F CB 0.698 39.779 39.000 0.136 0.000 1.105 759 F HN 0.933 nan 8.300 nan 0.000 0.583 760 G N 3.196 111.408 108.800 -0.980 0.000 2.349 760 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.213 760 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.213 760 G C 0.300 174.971 174.900 -0.381 0.000 1.044 760 G CA -0.018 44.634 45.100 -0.747 0.000 0.633 760 G HN 1.300 nan 8.290 nan 0.000 0.506 761 A N 0.207 122.874 122.820 -0.255 0.000 2.327 761 A HA 0.831 5.149 4.320 -0.003 0.000 0.255 761 A C 1.909 179.412 177.584 -0.135 0.000 1.099 761 A CA 1.996 53.941 52.037 -0.154 0.000 0.801 761 A CB 0.105 19.049 19.000 -0.094 0.000 1.062 761 A HN 2.575 nan 8.150 nan 0.000 0.496 762 G N -0.133 108.609 108.800 -0.097 0.000 2.554 762 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.253 762 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.253 762 G C -0.122 174.730 174.900 -0.079 0.000 1.172 762 G CA 0.437 45.488 45.100 -0.081 0.000 0.950 762 G HN 1.161 nan 8.290 nan 0.000 0.557 763 D N 1.548 121.907 120.400 -0.069 0.000 2.422 763 D HA 0.401 5.040 4.640 -0.003 0.000 0.227 763 D C 1.560 177.817 176.300 -0.072 0.000 1.190 763 D CA -0.307 53.664 54.000 -0.048 0.000 0.905 763 D CB 0.930 41.723 40.800 -0.012 0.000 1.034 763 D HN 0.418 nan 8.370 nan 0.000 0.507 764 L N 5.315 126.478 121.223 -0.099 0.000 2.056 764 L HA -0.063 4.276 4.340 -0.003 0.000 0.207 764 L C 2.106 178.914 176.870 -0.103 0.000 1.078 764 L CA 1.512 56.269 54.840 -0.139 0.000 0.749 764 L CB -0.170 41.798 42.059 -0.151 0.000 0.901 764 L HN 0.310 nan 8.230 nan 0.000 0.433 765 R N -0.353 120.107 120.500 -0.067 0.000 2.096 765 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 765 R C 2.156 178.516 176.300 0.101 0.000 1.127 765 R CA 1.269 57.340 56.100 -0.048 0.000 0.968 765 R CB -0.824 29.491 30.300 0.025 0.000 0.861 765 R HN 0.527 nan 8.270 nan 0.000 0.440 766 A N 1.156 124.068 122.820 0.154 0.000 1.972 766 A HA -0.085 4.233 4.320 -0.003 0.000 0.219 766 A C 2.364 180.074 177.584 0.210 0.000 1.169 766 A CA 1.680 53.860 52.037 0.238 0.000 0.635 766 A CB -0.418 18.682 19.000 0.166 0.000 0.810 766 A HN 0.367 nan 8.150 nan 0.000 0.446 767 A N -1.124 121.749 122.820 0.089 0.000 1.930 767 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 767 A C 2.022 179.657 177.584 0.085 0.000 1.175 767 A CA 1.494 53.584 52.037 0.087 0.000 0.627 767 A CB -0.681 18.135 19.000 -0.306 0.000 0.815 767 A HN 0.702 nan 8.150 nan 0.000 0.443 768 F N -0.732 119.103 119.950 -0.192 0.000 2.102 768 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 768 F C 2.007 177.631 175.800 -0.293 0.000 1.105 768 F CA 1.803 59.598 58.000 -0.342 0.000 1.239 768 F CB -0.492 38.152 39.000 -0.594 0.000 0.991 768 F HN 0.393 nan 8.300 nan 0.000 0.474 769 W N -0.087 121.223 121.300 0.017 0.000 2.402 769 W HA -0.127 4.531 4.660 -0.004 0.000 0.286 769 W C 2.198 178.684 176.519 -0.055 0.000 1.221 769 W CA 0.486 57.790 57.345 -0.068 0.000 1.257 769 W CB -0.545 28.952 29.460 0.061 0.000 1.120 769 W HN 0.147 nan 8.180 nan 0.000 0.551 770 L N 0.197 121.559 121.223 0.231 0.000 2.017 770 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 770 L C 2.063 178.981 176.870 0.080 0.000 1.073 770 L CA 1.853 56.815 54.840 0.202 0.000 0.745 770 L CB -1.135 41.124 42.059 0.334 0.000 0.894 770 L HN -0.133 nan 8.230 nan 0.000 0.432 771 V N 0.109 120.007 119.914 -0.025 0.000 2.358 771 V HA -0.284 3.835 4.120 -0.003 0.000 0.246 771 V C 2.347 178.354 176.094 -0.146 0.000 1.047 771 V CA 1.857 64.062 62.300 -0.158 0.000 1.035 771 V CB -0.850 30.759 31.823 -0.358 0.000 0.658 771 V HN 0.616 nan 8.190 nan 0.000 0.452 772 D N -0.123 120.134 120.400 -0.239 0.000 2.123 772 D HA -0.208 4.430 4.640 -0.003 0.000 0.196 772 D C 2.124 178.423 176.300 -0.001 0.000 0.992 772 D CA 1.477 55.377 54.000 -0.167 0.000 0.833 772 D CB -0.126 40.513 40.800 -0.268 0.000 0.954 772 D HN 0.355 nan 8.370 nan 0.000 0.455 773 L N -0.091 121.157 121.223 0.043 0.000 2.027 773 L HA -0.093 4.245 4.340 -0.003 0.000 0.206 773 L C 2.441 179.345 176.870 0.056 0.000 1.074 773 L CA 0.814 55.690 54.840 0.060 0.000 0.745 773 L CB -0.259 41.834 42.059 0.057 0.000 0.898 773 L HN 0.248 nan 8.230 nan 0.000 0.433 774 L N -0.571 120.688 121.223 0.060 0.000 2.012 774 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 774 L C 2.715 179.671 176.870 0.144 0.000 1.073 774 L CA 1.271 56.177 54.840 0.111 0.000 0.748 774 L CB -0.632 41.522 42.059 0.159 0.000 0.891 774 L HN 0.320 nan 8.230 nan 0.000 0.431 775 E N -0.015 120.249 120.200 0.107 0.000 2.072 775 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 775 E C 2.348 178.989 176.600 0.068 0.000 0.985 775 E CA 1.613 58.068 56.400 0.091 0.000 0.801 775 E CB -0.254 29.482 29.700 0.060 0.000 0.750 775 E HN 0.514 nan 8.360 nan 0.000 0.452 776 S N 0.460 116.195 115.700 0.058 0.000 2.461 776 S HA 0.102 4.570 4.470 -0.003 0.000 0.228 776 S C 1.972 176.607 174.600 0.059 0.000 1.005 776 S CA 0.723 58.956 58.200 0.054 0.000 0.942 776 S CB 0.096 63.331 63.200 0.058 0.000 0.776 776 S HN 0.192 nan 8.310 nan 0.000 0.514 777 A N 0.859 123.722 122.820 0.072 0.000 2.251 777 A HA 0.568 4.886 4.320 -0.003 0.000 0.209 777 A C 1.655 179.291 177.584 0.086 0.000 1.187 777 A CA 0.382 52.466 52.037 0.078 0.000 0.823 777 A CB -1.210 17.841 19.000 0.084 0.000 0.846 777 A HN 1.503 nan 8.150 nan 0.000 0.486 778 G N -1.240 107.610 108.800 0.083 0.000 2.246 778 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.273 778 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.273 778 G C -0.017 174.937 174.900 0.090 0.000 1.055 778 G CA 0.292 45.431 45.100 0.066 0.000 0.851 778 G HN 0.949 nan 8.290 nan 0.000 0.500 779 Y N 0.387 120.692 120.300 0.008 0.000 2.620 779 Y HA 0.354 4.902 4.550 -0.002 0.000 0.330 779 Y C 1.097 176.979 175.900 -0.030 0.000 1.186 779 Y CA 0.721 58.820 58.100 -0.002 0.000 1.467 779 Y CB 0.626 39.089 38.460 0.005 0.000 1.262 779 Y HN 0.330 nan 8.280 nan 0.000 0.550 780 E N 3.375 123.248 120.200 -0.546 0.000 2.562 780 E HA 0.191 4.540 4.350 -0.003 0.000 0.214 780 E C 0.675 176.856 176.600 -0.699 0.000 0.979 780 E CA -0.069 56.024 56.400 -0.512 0.000 1.002 780 E CB 0.441 29.979 29.700 -0.269 0.000 1.048 780 E HN 0.904 nan 8.360 nan 0.000 0.488 781 G N 2.168 110.174 108.800 -1.323 0.000 2.563 781 G HA2 0.260 4.219 3.960 -0.003 0.000 0.283 781 G HA3 0.260 4.219 3.960 -0.003 0.000 0.283 781 G C -2.582 171.990 174.900 -0.547 0.000 1.309 781 G CA -1.027 43.609 45.100 -0.773 0.000 1.022 781 G HN -0.124 nan 8.290 nan 0.000 0.501 782 P HA 0.260 nan 4.420 nan 0.000 0.269 782 P C -0.520 176.661 177.300 -0.199 0.000 1.209 782 P CA -0.270 62.715 63.100 -0.192 0.000 0.776 782 P CB 0.553 32.213 31.700 -0.067 0.000 0.876 783 R N 1.687 122.027 120.500 -0.266 0.000 2.565 783 R HA 0.200 4.539 4.340 -0.003 0.000 0.286 783 R C 0.175 176.104 176.300 -0.618 0.000 1.256 783 R CA -0.103 55.747 56.100 -0.417 0.000 1.238 783 R CB -0.831 29.169 30.300 -0.500 0.000 1.153 783 R HN 0.523 nan 8.270 nan 0.000 0.553 784 H N 2.971 121.645 119.070 -0.659 0.000 2.502 784 H HA 0.225 4.779 4.556 -0.003 0.000 0.327 784 H C -0.858 174.002 175.328 -0.780 0.000 1.099 784 H CA -0.487 55.219 56.048 -0.571 0.000 1.323 784 H CB 0.659 30.309 29.762 -0.186 0.000 1.450 784 H HN 0.238 nan 8.280 nan 0.000 0.502 785 F N 3.256 122.690 119.950 -0.859 0.000 2.388 785 F HA 0.117 4.643 4.527 -0.003 0.000 0.358 785 F C 0.370 175.870 175.800 -0.500 0.000 1.122 785 F CA -0.809 56.825 58.000 -0.610 0.000 1.056 785 F CB 1.138 39.705 39.000 -0.722 0.000 1.155 785 F HN 0.492 nan 8.300 nan 0.000 0.461 786 D N 5.540 125.917 120.400 -0.039 0.000 2.477 786 D HA 0.272 4.911 4.640 -0.003 0.000 0.239 786 D C -1.062 175.355 176.300 0.196 0.000 1.102 786 D CA -0.137 53.916 54.000 0.089 0.000 0.901 786 D CB 0.187 41.130 40.800 0.238 0.000 1.026 786 D HN 0.208 nan 8.370 nan 0.000 0.515 787 F N 0.347 120.285 119.950 -0.020 0.000 2.675 787 F HA 0.700 5.225 4.527 -0.003 0.000 0.324 787 F C -1.380 174.391 175.800 -0.048 0.000 1.106 787 F CA -1.248 56.738 58.000 -0.022 0.000 0.970 787 F CB 1.265 40.280 39.000 0.025 0.000 1.385 787 F HN -0.175 nan 8.300 nan 0.000 0.489 788 K N 1.834 121.884 120.400 -0.583 0.000 2.507 788 K HA 0.452 4.771 4.320 -0.003 0.000 0.252 788 K C -2.930 173.454 176.600 -0.361 0.000 0.943 788 K CA -1.905 54.012 56.287 -0.617 0.000 0.808 788 K CB 2.170 34.193 32.500 -0.796 0.000 1.142 788 K HN 0.303 nan 8.250 nan 0.000 0.426 789 P HA 0.090 nan 4.420 nan 0.000 0.267 789 P C -2.519 174.915 177.300 0.224 0.000 1.209 789 P CA -1.117 62.015 63.100 0.053 0.000 0.763 789 P CB 0.007 31.706 31.700 -0.003 0.000 0.816 790 P HA -0.077 nan 4.420 nan 0.000 0.264 790 P C 0.987 178.422 177.300 0.225 0.000 1.179 790 P CA 0.240 63.490 63.100 0.250 0.000 0.763 790 P CB 0.387 32.178 31.700 0.151 0.000 0.806 791 R N 1.474 122.110 120.500 0.227 0.000 2.339 791 R HA -0.062 4.277 4.340 -0.003 0.000 0.199 791 R C 1.024 177.313 176.300 -0.018 0.000 1.018 791 R CA 1.458 57.549 56.100 -0.015 0.000 1.036 791 R CB -1.144 29.078 30.300 -0.129 0.000 0.899 791 R HN 0.446 nan 8.270 nan 0.000 0.473 792 T N -1.973 112.600 114.554 0.032 0.000 2.962 792 T HA -0.033 4.316 4.350 -0.003 0.000 0.270 792 T C 0.397 175.096 174.700 -0.001 0.000 1.088 792 T CA 0.462 62.571 62.100 0.015 0.000 1.127 792 T CB -0.050 68.836 68.868 0.031 0.000 0.883 792 T HN 0.185 nan 8.240 nan 0.000 0.493 793 E N 3.213 123.412 120.200 -0.001 0.000 2.301 793 E HA 0.338 4.686 4.350 -0.003 0.000 0.275 793 E C -0.107 176.467 176.600 -0.045 0.000 1.030 793 E CA -0.601 55.791 56.400 -0.013 0.000 0.852 793 E CB 1.012 30.713 29.700 0.001 0.000 1.060 793 E HN 0.646 nan 8.360 nan 0.000 0.401 794 D N 0.648 121.025 120.400 -0.039 0.000 2.425 794 D HA -0.006 4.632 4.640 -0.003 0.000 0.274 794 D C 1.082 177.334 176.300 -0.080 0.000 1.242 794 D CA -0.611 53.358 54.000 -0.051 0.000 1.060 794 D CB 0.529 41.315 40.800 -0.024 0.000 1.112 794 D HN 0.275 nan 8.370 nan 0.000 0.561 795 I N -0.027 120.497 120.570 -0.077 0.000 2.454 795 I HA -0.182 3.987 4.170 -0.003 0.000 0.254 795 I C 1.079 177.133 176.117 -0.106 0.000 1.156 795 I CA 1.368 62.584 61.300 -0.141 0.000 1.433 795 I CB -0.518 37.463 38.000 -0.032 0.000 1.082 795 I HN 0.237 nan 8.210 nan 0.000 0.432 796 D N 0.039 120.459 120.400 0.033 0.000 2.183 796 D HA -0.059 4.579 4.640 -0.003 0.000 0.203 796 D C 2.186 178.524 176.300 0.063 0.000 0.969 796 D CA 1.283 55.353 54.000 0.117 0.000 0.842 796 D CB -0.456 40.405 40.800 0.101 0.000 0.957 796 D HN 0.480 nan 8.370 nan 0.000 0.484 797 G N 0.823 109.625 108.800 0.002 0.000 2.421 797 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.217 797 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.217 797 G C 1.861 176.744 174.900 -0.029 0.000 1.143 797 G CA 0.261 45.363 45.100 0.003 0.000 0.784 797 G HN 0.187 nan 8.290 nan 0.000 0.541 798 V N -0.149 119.670 119.914 -0.159 0.000 2.295 798 V HA -0.186 3.933 4.120 -0.003 0.000 0.246 798 V C 2.424 178.375 176.094 -0.238 0.000 1.049 798 V CA 1.853 63.974 62.300 -0.299 0.000 1.024 798 V CB -0.606 30.829 31.823 -0.648 0.000 0.648 798 V HN 0.652 nan 8.190 nan 0.000 0.447 799 W N -0.391 120.917 121.300 0.014 0.000 2.436 799 W HA 0.072 4.731 4.660 -0.002 0.000 0.284 799 W C 2.542 179.044 176.519 -0.028 0.000 1.225 799 W CA 0.560 57.890 57.345 -0.026 0.000 1.271 799 W CB -0.404 29.035 29.460 -0.035 0.000 1.114 799 W HN 0.177 nan 8.180 nan 0.000 0.559 800 A N -0.101 122.820 122.820 0.169 0.000 1.877 800 A HA -0.239 4.080 4.320 -0.003 0.000 0.216 800 A C 2.019 179.631 177.584 0.047 0.000 1.186 800 A CA 2.168 54.258 52.037 0.088 0.000 0.620 800 A CB -1.270 17.767 19.000 0.061 0.000 0.822 800 A HN 0.172 nan 8.150 nan 0.000 0.443 801 S N -0.630 115.111 115.700 0.069 0.000 2.356 801 S HA -0.072 4.396 4.470 -0.003 0.000 0.223 801 S C 2.224 176.786 174.600 -0.063 0.000 1.032 801 S CA 1.584 59.827 58.200 0.072 0.000 1.005 801 S CB -0.492 62.864 63.200 0.260 0.000 0.867 801 S HN 0.819 nan 8.310 nan 0.000 0.449 802 A N 1.189 124.038 122.820 0.049 0.000 1.908 802 A HA 0.093 4.412 4.320 -0.003 0.000 0.218 802 A C 2.395 179.876 177.584 -0.172 0.000 1.181 802 A CA 1.965 53.942 52.037 -0.099 0.000 0.627 802 A CB -1.258 17.694 19.000 -0.080 0.000 0.818 802 A HN 0.690 nan 8.150 nan 0.000 0.445 803 A N -0.592 122.182 122.820 -0.077 0.000 1.930 803 A HA 0.156 4.474 4.320 -0.003 0.000 0.217 803 A C 2.394 179.898 177.584 -0.133 0.000 1.175 803 A CA 1.812 53.805 52.037 -0.073 0.000 0.627 803 A CB -1.317 17.679 19.000 -0.007 0.000 0.815 803 A HN 0.739 nan 8.150 nan 0.000 0.443 804 G N -0.875 107.835 108.800 -0.149 0.000 2.432 804 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.219 804 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.219 804 G C 1.553 176.291 174.900 -0.271 0.000 1.135 804 G CA 1.235 46.234 45.100 -0.169 0.000 0.767 804 G HN 0.508 nan 8.290 nan 0.000 0.550 805 C N 0.579 119.594 119.300 -0.475 0.000 2.393 805 C HA -0.119 4.340 4.460 -0.003 0.000 0.276 805 C C 3.031 177.615 174.990 -0.677 0.000 1.215 805 C CA 1.410 59.969 59.018 -0.764 0.000 1.743 805 C CB -0.892 25.865 27.740 -1.638 0.000 2.044 805 C HN 0.483 nan 8.230 nan 0.000 0.464 806 M N -0.320 118.850 119.600 -0.716 0.000 2.132 806 M HA -0.136 4.342 4.480 -0.003 0.000 0.263 806 M C 2.465 178.642 176.300 -0.206 0.000 1.065 806 M CA 1.512 56.382 55.300 -0.717 0.000 1.122 806 M CB -0.691 31.557 32.600 -0.585 0.000 1.365 806 M HN 0.377 nan 8.290 nan 0.000 0.411 807 R N 1.014 121.453 120.500 -0.102 0.000 2.091 807 R HA -0.165 4.174 4.340 -0.003 0.000 0.238 807 R C 1.560 177.839 176.300 -0.036 0.000 1.136 807 R CA 2.169 58.264 56.100 -0.008 0.000 0.959 807 R CB -0.310 29.969 30.300 -0.035 0.000 0.856 807 R HN 0.501 nan 8.270 nan 0.000 0.437 808 N N -1.052 117.617 118.700 -0.052 0.000 2.188 808 N HA -0.197 4.542 4.740 -0.003 0.000 0.184 808 N C 1.531 177.110 175.510 0.114 0.000 1.018 808 N CA 1.050 54.066 53.050 -0.056 0.000 0.858 808 N CB -0.180 38.215 38.487 -0.153 0.000 0.989 808 N HN 0.216 nan 8.380 nan 0.000 0.426 809 Y N 1.885 122.333 120.300 0.246 0.000 2.145 809 Y HA -0.097 4.451 4.550 -0.003 0.000 0.286 809 Y C 1.919 177.988 175.900 0.282 0.000 1.145 809 Y CA 1.309 59.656 58.100 0.412 0.000 1.148 809 Y CB -0.261 38.465 38.460 0.443 0.000 0.981 809 Y HN -0.004 nan 8.280 nan 0.000 0.507 810 L N -0.554 120.951 121.223 0.471 0.000 2.083 810 L HA -0.237 4.102 4.340 -0.003 0.000 0.209 810 L C 2.373 179.366 176.870 0.206 0.000 1.083 810 L CA 1.380 56.465 54.840 0.409 0.000 0.752 810 L CB -0.613 41.725 42.059 0.465 0.000 0.899 810 L HN 0.279 nan 8.230 nan 0.000 0.433 811 I N -0.122 120.388 120.570 -0.099 0.000 2.179 811 I HA -0.324 3.844 4.170 -0.003 0.000 0.242 811 I C 2.434 178.508 176.117 -0.072 0.000 1.088 811 I CA 1.463 62.571 61.300 -0.321 0.000 1.357 811 I CB -0.294 37.410 38.000 -0.493 0.000 1.051 811 I HN 0.222 nan 8.210 nan 0.000 0.409 812 L N 0.521 121.708 121.223 -0.060 0.000 2.141 812 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 812 L C 2.623 179.451 176.870 -0.071 0.000 1.094 812 L CA 1.193 56.011 54.840 -0.037 0.000 0.763 812 L CB -0.583 41.427 42.059 -0.082 0.000 0.908 812 L HN 0.256 nan 8.230 nan 0.000 0.437 813 K N 0.577 120.929 120.400 -0.079 0.000 2.057 813 K HA -0.253 4.065 4.320 -0.003 0.000 0.207 813 K C 2.077 178.707 176.600 0.050 0.000 1.049 813 K CA 1.693 57.957 56.287 -0.038 0.000 0.931 813 K CB 0.011 32.559 32.500 0.080 0.000 0.714 813 K HN 0.297 nan 8.250 nan 0.000 0.440 814 E N 0.142 120.414 120.200 0.121 0.000 2.051 814 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 814 E C 1.974 178.660 176.600 0.144 0.000 0.991 814 E CA 0.888 57.383 56.400 0.157 0.000 0.799 814 E CB 0.140 29.997 29.700 0.261 0.000 0.748 814 E HN 0.169 nan 8.360 nan 0.000 0.449 815 R N 0.241 120.832 120.500 0.152 0.000 2.096 815 R HA -0.049 4.289 4.340 -0.003 0.000 0.235 815 R C 2.202 178.665 176.300 0.272 0.000 1.127 815 R CA 1.129 57.364 56.100 0.224 0.000 0.968 815 R CB -1.005 29.435 30.300 0.234 0.000 0.861 815 R HN 0.276 nan 8.270 nan 0.000 0.440 816 A N 1.270 124.154 122.820 0.107 0.000 1.898 816 A HA -0.010 4.309 4.320 -0.003 0.000 0.216 816 A C 2.406 180.034 177.584 0.074 0.000 1.181 816 A CA 1.716 53.700 52.037 -0.088 0.000 0.620 816 A CB -0.587 18.169 19.000 -0.406 0.000 0.819 816 A HN 0.319 nan 8.150 nan 0.000 0.442 817 A N -0.017 122.832 122.820 0.048 0.000 1.877 817 A HA 0.148 4.467 4.320 -0.003 0.000 0.216 817 A C 2.531 180.139 177.584 0.040 0.000 1.186 817 A CA 2.186 54.251 52.037 0.047 0.000 0.620 817 A CB -1.123 17.908 19.000 0.051 0.000 0.822 817 A HN 1.086 nan 8.150 nan 0.000 0.443 818 A N -1.014 121.842 122.820 0.061 0.000 1.908 818 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 818 A C 2.053 179.512 177.584 -0.208 0.000 1.181 818 A CA 1.764 53.818 52.037 0.027 0.000 0.627 818 A CB -0.778 18.317 19.000 0.158 0.000 0.818 818 A HN 0.779 nan 8.150 nan 0.000 0.445 819 F N 0.692 120.363 119.950 -0.465 0.000 2.069 819 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 819 F C 2.324 177.987 175.800 -0.228 0.000 1.113 819 F CA 2.021 59.650 58.000 -0.619 0.000 1.214 819 F CB -0.196 38.716 39.000 -0.146 0.000 0.978 819 F HN 0.051 nan 8.300 nan 0.000 0.474 820 R N 0.617 120.970 120.500 -0.246 0.000 2.148 820 R HA 0.003 4.342 4.340 -0.003 0.000 0.227 820 R C 2.208 178.392 176.300 -0.194 0.000 1.103 820 R CA 1.048 56.983 56.100 -0.276 0.000 0.983 820 R CB -1.463 28.806 30.300 -0.051 0.000 0.874 820 R HN 0.455 nan 8.270 nan 0.000 0.451 821 A N 0.843 123.586 122.820 -0.129 0.000 2.123 821 A HA -0.058 4.261 4.320 -0.003 0.000 0.214 821 A C 0.604 178.149 177.584 -0.064 0.000 1.152 821 A CA -0.009 51.986 52.037 -0.069 0.000 0.728 821 A CB -0.099 18.887 19.000 -0.023 0.000 0.814 821 A HN 0.075 nan 8.150 nan 0.000 0.464 822 D N 0.098 120.436 120.400 -0.102 0.000 2.371 822 D HA 0.171 4.809 4.640 -0.003 0.000 0.256 822 D C -1.673 174.608 176.300 -0.031 0.000 1.193 822 D CA -1.970 52.018 54.000 -0.019 0.000 0.881 822 D CB 1.201 42.039 40.800 0.063 0.000 1.143 822 D HN 0.020 nan 8.370 nan 0.000 0.473 823 P HA -0.142 nan 4.420 nan 0.000 0.216 823 P C 1.079 178.382 177.300 0.005 0.000 1.150 823 P CA 0.981 64.079 63.100 -0.002 0.000 0.837 823 P CB 0.276 31.982 31.700 0.010 0.000 0.786 824 E N -0.438 119.780 120.200 0.030 0.000 2.110 824 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 824 E C 1.754 178.376 176.600 0.036 0.000 0.988 824 E CA 0.860 57.286 56.400 0.043 0.000 0.804 824 E CB -0.339 29.403 29.700 0.069 0.000 0.745 824 E HN -0.054 nan 8.360 nan 0.000 0.458 825 V N 0.864 120.779 119.914 0.002 0.000 2.379 825 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 825 V C 2.225 178.262 176.094 -0.095 0.000 1.044 825 V CA 1.922 64.172 62.300 -0.082 0.000 1.036 825 V CB -0.430 31.175 31.823 -0.364 0.000 0.664 825 V HN 0.314 nan 8.190 nan 0.000 0.453 826 Q N -0.382 119.364 119.800 -0.090 0.000 2.170 826 Q HA -0.252 4.087 4.340 -0.003 0.000 0.203 826 Q C 2.280 178.270 176.000 -0.017 0.000 0.976 826 Q CA 1.830 57.597 55.803 -0.060 0.000 0.858 826 Q CB -0.121 28.587 28.738 -0.049 0.000 0.907 826 Q HN 0.736 nan 8.270 nan 0.000 0.433 827 E N 0.297 120.496 120.200 -0.002 0.000 2.072 827 E HA -0.150 4.198 4.350 -0.003 0.000 0.190 827 E C 1.886 178.504 176.600 0.030 0.000 0.982 827 E CA 0.831 57.240 56.400 0.015 0.000 0.803 827 E CB -0.044 29.667 29.700 0.019 0.000 0.755 827 E HN 0.333 nan 8.360 nan 0.000 0.453 828 A N 1.074 123.920 122.820 0.043 0.000 1.933 828 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 828 A C 2.171 179.805 177.584 0.084 0.000 1.175 828 A CA 0.974 53.055 52.037 0.073 0.000 0.628 828 A CB -0.573 18.491 19.000 0.106 0.000 0.814 828 A HN 0.306 nan 8.150 nan 0.000 0.444 829 L N -1.139 120.122 121.223 0.064 0.000 2.093 829 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 829 L C 2.825 179.734 176.870 0.065 0.000 1.085 829 L CA 1.245 56.130 54.840 0.075 0.000 0.755 829 L CB -0.399 41.681 42.059 0.037 0.000 0.904 829 L HN 0.336 nan 8.230 nan 0.000 0.435 830 R N -0.176 120.349 120.500 0.041 0.000 2.092 830 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 830 R C 2.438 178.759 176.300 0.034 0.000 1.119 830 R CA 1.201 57.321 56.100 0.034 0.000 0.970 830 R CB -0.455 29.858 30.300 0.022 0.000 0.864 830 R HN 0.333 nan 8.270 nan 0.000 0.440 831 A N 0.530 123.371 122.820 0.036 0.000 1.972 831 A HA -0.104 4.215 4.320 -0.003 0.000 0.219 831 A C 1.929 179.522 177.584 0.016 0.000 1.169 831 A CA 1.535 53.586 52.037 0.024 0.000 0.635 831 A CB -0.154 18.863 19.000 0.027 0.000 0.810 831 A HN 0.190 nan 8.150 nan 0.000 0.446 832 S N -1.500 114.235 115.700 0.058 0.000 2.631 832 S HA 0.224 4.692 4.470 -0.003 0.000 0.217 832 S C 0.447 175.112 174.600 0.108 0.000 0.958 832 S CA 0.149 58.395 58.200 0.078 0.000 0.920 832 S CB -0.019 63.348 63.200 0.279 0.000 0.776 832 S HN 0.531 nan 8.310 nan 0.000 0.517 833 R N -0.289 120.253 120.500 0.069 0.000 3.641 833 R HA -0.149 4.189 4.340 -0.003 0.000 0.286 833 R C 0.421 176.767 176.300 0.077 0.000 1.153 833 R CA 0.210 56.347 56.100 0.061 0.000 0.775 833 R CB -2.719 27.606 30.300 0.042 0.000 1.215 833 R HN 0.318 nan 8.270 nan 0.000 0.474 834 L N 0.254 121.531 121.223 0.090 0.000 2.275 834 L HA -0.169 4.169 4.340 -0.003 0.000 0.215 834 L C 2.209 179.105 176.870 0.044 0.000 1.119 834 L CA 1.913 56.795 54.840 0.070 0.000 0.790 834 L CB -0.268 41.833 42.059 0.071 0.000 0.919 834 L HN 0.392 nan 8.230 nan 0.000 0.443 835 D N -0.560 119.863 120.400 0.039 0.000 2.144 835 D HA -0.223 4.415 4.640 -0.003 0.000 0.200 835 D C 1.697 178.013 176.300 0.027 0.000 0.978 835 D CA 1.162 55.179 54.000 0.029 0.000 0.833 835 D CB -0.398 40.416 40.800 0.024 0.000 0.961 835 D HN 0.371 nan 8.370 nan 0.000 0.470 836 E N -0.359 119.859 120.200 0.030 0.000 2.204 836 E HA -0.090 4.258 4.350 -0.003 0.000 0.194 836 E C 2.050 178.664 176.600 0.023 0.000 0.989 836 E CA 0.129 56.545 56.400 0.026 0.000 0.824 836 E CB -0.118 29.599 29.700 0.028 0.000 0.756 836 E HN 0.175 nan 8.360 nan 0.000 0.477 837 L N 0.733 121.972 121.223 0.027 0.000 2.131 837 L HA -0.120 4.219 4.340 -0.003 0.000 0.210 837 L C 2.101 178.978 176.870 0.012 0.000 1.092 837 L CA 1.683 56.534 54.840 0.017 0.000 0.759 837 L CB -0.307 41.762 42.059 0.016 0.000 0.903 837 L HN -0.007 nan 8.230 nan 0.000 0.435 838 A N -1.595 121.235 122.820 0.017 0.000 2.119 838 A HA -0.028 4.290 4.320 -0.003 0.000 0.216 838 A C 1.160 178.755 177.584 0.019 0.000 1.152 838 A CA 0.126 52.175 52.037 0.019 0.000 0.708 838 A CB -0.449 18.563 19.000 0.021 0.000 0.805 838 A HN 0.564 nan 8.150 nan 0.000 0.460 839 Q N 0.870 120.680 119.800 0.016 0.000 2.314 839 Q HA 0.316 4.655 4.340 -0.003 0.000 0.258 839 Q C -2.356 173.651 176.000 0.012 0.000 0.954 839 Q CA -2.013 53.798 55.803 0.014 0.000 0.890 839 Q CB 0.211 28.957 28.738 0.013 0.000 1.210 839 Q HN 0.203 nan 8.270 nan 0.000 0.410 840 P HA -0.044 nan 4.420 nan 0.000 0.265 840 P C 0.144 177.446 177.300 0.002 0.000 1.193 840 P CA 0.177 63.283 63.100 0.010 0.000 0.765 840 P CB 0.675 32.382 31.700 0.011 0.000 0.823 841 T N 1.267 115.820 114.554 -0.003 0.000 2.746 841 T HA -0.035 4.314 4.350 -0.003 0.000 0.267 841 T C 0.953 175.644 174.700 -0.015 0.000 1.039 841 T CA 1.786 63.879 62.100 -0.013 0.000 1.142 841 T CB -0.142 68.715 68.868 -0.018 0.000 0.866 841 T HN 0.593 nan 8.240 nan 0.000 0.444 842 A N -0.269 122.544 122.820 -0.010 0.000 3.422 842 A HA 0.767 5.085 4.320 -0.003 0.000 0.271 842 A C 1.098 178.679 177.584 -0.005 0.000 1.104 842 A CA 0.127 52.158 52.037 -0.011 0.000 0.899 842 A CB 0.049 19.039 19.000 -0.017 0.000 1.309 842 A HN 0.269 nan 8.150 nan 0.000 0.580 843 A N 0.695 123.515 122.820 -0.001 0.000 2.121 843 A HA -0.031 4.288 4.320 -0.003 0.000 0.218 843 A C 1.563 179.147 177.584 -0.000 0.000 1.154 843 A CA 1.704 53.742 52.037 0.001 0.000 0.679 843 A CB -0.341 18.661 19.000 0.004 0.000 0.795 843 A HN 0.702 nan 8.150 nan 0.000 0.458 844 D N -0.921 119.478 120.400 -0.002 0.000 2.350 844 D HA 0.271 4.909 4.640 -0.003 0.000 0.216 844 D C 1.058 177.356 176.300 -0.004 0.000 0.968 844 D CA 0.985 54.984 54.000 -0.002 0.000 0.894 844 D CB -0.748 40.051 40.800 -0.002 0.000 0.909 844 D HN 1.006 nan 8.370 nan 0.000 0.520 845 G N -0.700 108.096 108.800 -0.006 0.000 2.663 845 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.686 845 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.686 845 G C 0.349 175.242 174.900 -0.013 0.000 1.288 845 G CA -0.240 44.855 45.100 -0.008 0.000 0.836 845 G HN 0.393 nan 8.290 nan 0.000 0.584 846 V N 0.215 120.120 119.914 -0.015 0.000 2.407 846 V HA -0.117 4.001 4.120 -0.003 0.000 0.248 846 V C 2.687 178.768 176.094 -0.022 0.000 1.055 846 V CA 3.309 65.596 62.300 -0.022 0.000 1.049 846 V CB -0.260 31.550 31.823 -0.023 0.000 0.662 846 V HN 0.761 nan 8.190 nan 0.000 0.455 847 Q N -0.284 119.506 119.800 -0.017 0.000 2.172 847 Q HA -0.105 4.234 4.340 -0.003 0.000 0.200 847 Q C 2.221 178.214 176.000 -0.013 0.000 0.964 847 Q CA 1.539 57.333 55.803 -0.016 0.000 0.855 847 Q CB -0.245 28.486 28.738 -0.012 0.000 0.918 847 Q HN 0.618 nan 8.270 nan 0.000 0.444 848 E N -0.198 119.996 120.200 -0.010 0.000 2.106 848 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 848 E C 1.871 178.466 176.600 -0.008 0.000 0.984 848 E CA 0.462 56.858 56.400 -0.006 0.000 0.806 848 E CB -0.278 29.420 29.700 -0.003 0.000 0.750 848 E HN 0.250 nan 8.360 nan 0.000 0.458 849 L N 0.789 122.003 121.223 -0.015 0.000 2.046 849 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 849 L C 2.195 179.051 176.870 -0.024 0.000 1.077 849 L CA 1.433 56.261 54.840 -0.020 0.000 0.747 849 L CB -0.569 41.472 42.059 -0.030 0.000 0.896 849 L HN 0.063 nan 8.230 nan 0.000 0.432 850 L N -0.540 120.664 121.223 -0.033 0.000 2.191 850 L HA -0.125 4.213 4.340 -0.003 0.000 0.212 850 L C 2.296 179.153 176.870 -0.021 0.000 1.103 850 L CA 1.044 55.858 54.840 -0.043 0.000 0.769 850 L CB -0.608 41.423 42.059 -0.047 0.000 0.908 850 L HN 0.410 nan 8.230 nan 0.000 0.438 851 A N -1.788 121.027 122.820 -0.007 0.000 2.275 851 A HA -0.034 4.284 4.320 -0.003 0.000 0.212 851 A C 0.516 178.111 177.584 0.019 0.000 1.201 851 A CA -0.064 51.976 52.037 0.006 0.000 0.843 851 A CB -0.224 18.778 19.000 0.004 0.000 0.873 851 A HN 0.202 nan 8.150 nan 0.000 0.492 852 D N 0.403 120.815 120.400 0.021 0.000 2.393 852 D HA 0.206 4.845 4.640 -0.003 0.000 0.232 852 D C 1.150 177.488 176.300 0.063 0.000 1.192 852 D CA -0.193 53.827 54.000 0.034 0.000 0.882 852 D CB 0.347 41.160 40.800 0.022 0.000 1.038 852 D HN 0.253 nan 8.370 nan 0.000 0.499 853 R N 1.172 121.715 120.500 0.072 0.000 2.193 853 R HA -0.089 4.250 4.340 -0.003 0.000 0.229 853 R C 1.840 178.210 176.300 0.116 0.000 1.110 853 R CA 1.504 57.664 56.100 0.101 0.000 0.988 853 R CB -0.186 30.161 30.300 0.078 0.000 0.871 853 R HN 0.486 nan 8.270 nan 0.000 0.458 854 T N -2.391 112.222 114.554 0.099 0.000 3.113 854 T HA 0.096 4.445 4.350 -0.003 0.000 0.263 854 T C 1.702 176.490 174.700 0.146 0.000 1.143 854 T CA 0.804 62.982 62.100 0.129 0.000 1.090 854 T CB 0.237 69.167 68.868 0.104 0.000 0.922 854 T HN 0.189 nan 8.240 nan 0.000 0.521 855 A N -1.076 121.798 122.820 0.089 0.000 2.195 855 A HA 0.577 4.895 4.320 -0.003 0.000 0.210 855 A C 1.313 178.972 177.584 0.124 0.000 1.165 855 A CA 0.052 52.090 52.037 0.002 0.000 0.806 855 A CB -0.290 18.709 19.000 -0.003 0.000 0.847 855 A HN 0.558 nan 8.150 nan 0.000 0.482 856 F N -0.953 119.017 119.950 0.033 0.000 1.826 856 F HA 0.117 4.642 4.527 -0.003 0.000 0.231 856 F C 1.483 177.350 175.800 0.112 0.000 1.252 856 F CA 0.578 58.618 58.000 0.066 0.000 1.294 856 F CB -0.178 38.833 39.000 0.019 0.000 1.951 856 F HN 0.072 nan 8.300 nan 0.000 0.188 857 E N 0.104 120.417 120.200 0.188 0.000 2.160 857 E HA -0.164 4.185 4.350 -0.003 0.000 0.195 857 E C 0.226 176.826 176.600 -0.000 0.000 0.991 857 E CA 1.755 58.177 56.400 0.037 0.000 0.810 857 E CB -0.466 29.325 29.700 0.152 0.000 0.742 857 E HN 0.507 nan 8.360 nan 0.000 0.466 858 D N -0.281 120.155 120.400 0.059 0.000 2.440 858 D HA 0.085 4.723 4.640 -0.003 0.000 0.216 858 D C -0.419 175.928 176.300 0.079 0.000 1.150 858 D CA -0.414 53.612 54.000 0.043 0.000 0.832 858 D CB -0.265 40.565 40.800 0.050 0.000 0.992 858 D HN 0.005 nan 8.370 nan 0.000 0.502 859 F N 2.470 122.382 119.950 -0.064 0.000 2.538 859 F HA 0.123 4.648 4.527 -0.003 0.000 0.371 859 F C 0.551 176.308 175.800 -0.071 0.000 1.087 859 F CA -0.729 57.238 58.000 -0.054 0.000 1.250 859 F CB 0.690 39.658 39.000 -0.053 0.000 1.110 859 F HN -0.272 nan 8.300 nan 0.000 0.570 860 D N 6.048 126.030 120.400 -0.696 0.000 2.456 860 D HA 0.067 4.706 4.640 -0.003 0.000 0.219 860 D C 0.899 176.698 176.300 -0.836 0.000 1.126 860 D CA 0.022 53.687 54.000 -0.558 0.000 0.890 860 D CB 1.115 41.710 40.800 -0.342 0.000 1.025 860 D HN 0.507 nan 8.370 nan 0.000 0.511 861 V N 4.061 123.626 119.914 -0.582 0.000 2.407 861 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 861 V C 1.172 177.122 176.094 -0.242 0.000 1.055 861 V CA 1.814 63.881 62.300 -0.388 0.000 1.049 861 V CB 0.060 31.802 31.823 -0.134 0.000 0.662 861 V HN 0.473 nan 8.190 nan 0.000 0.455 862 D N -0.068 120.211 120.400 -0.201 0.000 2.249 862 D HA 0.060 4.698 4.640 -0.003 0.000 0.205 862 D C 2.128 178.349 176.300 -0.132 0.000 0.962 862 D CA 1.247 55.169 54.000 -0.130 0.000 0.860 862 D CB -0.098 40.642 40.800 -0.101 0.000 0.955 862 D HN 0.529 nan 8.370 nan 0.000 0.505 863 A N 1.215 123.928 122.820 -0.178 0.000 1.898 863 A HA 0.013 4.331 4.320 -0.003 0.000 0.216 863 A C 2.295 179.800 177.584 -0.133 0.000 1.181 863 A CA 1.874 53.824 52.037 -0.146 0.000 0.620 863 A CB -0.522 18.380 19.000 -0.163 0.000 0.819 863 A HN 0.219 nan 8.150 nan 0.000 0.442 864 A N -0.227 122.479 122.820 -0.190 0.000 1.929 864 A HA 0.256 4.574 4.320 -0.003 0.000 0.216 864 A C 2.440 180.004 177.584 -0.032 0.000 1.176 864 A CA 1.739 53.730 52.037 -0.078 0.000 0.628 864 A CB -0.889 18.103 19.000 -0.014 0.000 0.816 864 A HN 1.018 nan 8.150 nan 0.000 0.444 865 A N -0.299 122.491 122.820 -0.049 0.000 2.019 865 A HA 0.232 4.550 4.320 -0.003 0.000 0.219 865 A C 2.274 179.839 177.584 -0.033 0.000 1.164 865 A CA 1.725 53.748 52.037 -0.024 0.000 0.644 865 A CB -0.650 18.333 19.000 -0.027 0.000 0.805 865 A HN 0.998 nan 8.150 nan 0.000 0.449 866 A N -0.445 122.347 122.820 -0.047 0.000 2.169 866 A HA 0.115 4.434 4.320 -0.003 0.000 0.212 866 A C 1.215 178.772 177.584 -0.045 0.000 1.153 866 A CA -0.241 51.769 52.037 -0.044 0.000 0.756 866 A CB -0.134 18.837 19.000 -0.047 0.000 0.813 866 A HN 0.485 nan 8.150 nan 0.000 0.471 867 R N 0.829 121.301 120.500 -0.047 0.000 2.404 867 R HA 0.299 4.638 4.340 -0.003 0.000 0.315 867 R C 0.605 176.859 176.300 -0.077 0.000 1.032 867 R CA 0.234 56.303 56.100 -0.053 0.000 0.992 867 R CB 0.360 30.634 30.300 -0.043 0.000 0.959 867 R HN 0.324 nan 8.270 nan 0.000 0.428 868 G N 2.368 111.116 108.800 -0.086 0.000 2.527 868 G HA2 0.086 4.044 3.960 -0.003 0.000 0.248 868 G HA3 0.086 4.044 3.960 -0.003 0.000 0.248 868 G C 0.891 175.666 174.900 -0.209 0.000 1.231 868 G CA -0.642 44.386 45.100 -0.122 0.000 0.838 868 G HN 0.478 nan 8.290 nan 0.000 0.570 869 M N 1.721 121.104 119.600 -0.363 0.000 2.541 869 M HA 0.156 4.635 4.480 -0.003 0.000 0.252 869 M C 2.075 178.008 176.300 -0.612 0.000 1.125 869 M CA 0.401 55.277 55.300 -0.708 0.000 1.091 869 M CB -0.950 30.755 32.600 -1.493 0.000 1.420 869 M HN 1.103 nan 8.290 nan 0.000 0.486 870 A N 0.510 123.158 122.820 -0.287 0.000 2.748 870 A HA -0.230 4.088 4.320 -0.003 0.000 0.297 870 A C 0.859 178.487 177.584 0.074 0.000 1.508 870 A CA 0.745 52.735 52.037 -0.079 0.000 0.799 870 A CB -2.574 16.407 19.000 -0.031 0.000 1.011 870 A HN 0.384 nan 8.150 nan 0.000 0.500 871 F N -0.143 119.831 119.950 0.040 0.000 2.259 871 F HA -0.015 4.510 4.527 -0.003 0.000 0.298 871 F C 2.204 178.039 175.800 0.059 0.000 1.088 871 F CA 1.222 59.250 58.000 0.047 0.000 1.358 871 F CB -0.286 38.732 39.000 0.029 0.000 1.040 871 F HN 0.404 nan 8.300 nan 0.000 0.505 872 E N 0.125 120.460 120.200 0.226 0.000 2.072 872 E HA -0.192 4.156 4.350 -0.003 0.000 0.191 872 E C 2.319 178.998 176.600 0.133 0.000 0.985 872 E CA 0.775 57.265 56.400 0.150 0.000 0.801 872 E CB -0.380 29.382 29.700 0.104 0.000 0.750 872 E HN 0.213 nan 8.360 nan 0.000 0.452 873 R N 1.277 121.849 120.500 0.121 0.000 2.094 873 R HA -0.166 4.172 4.340 -0.003 0.000 0.239 873 R C 2.372 178.768 176.300 0.159 0.000 1.137 873 R CA 1.212 57.380 56.100 0.115 0.000 0.943 873 R CB -0.932 29.422 30.300 0.091 0.000 0.850 873 R HN 0.177 nan 8.270 nan 0.000 0.433 874 L N 0.831 122.174 121.223 0.201 0.000 2.013 874 L HA -0.173 4.166 4.340 -0.003 0.000 0.212 874 L C 1.707 178.760 176.870 0.305 0.000 1.073 874 L CA 2.541 57.541 54.840 0.267 0.000 0.753 874 L CB -1.022 41.212 42.059 0.292 0.000 0.890 874 L HN 0.363 nan 8.230 nan 0.000 0.432 875 D N -1.730 118.815 120.400 0.241 0.000 2.178 875 D HA -0.225 4.414 4.640 -0.003 0.000 0.202 875 D C 2.135 178.528 176.300 0.155 0.000 0.974 875 D CA 0.797 54.927 54.000 0.217 0.000 0.841 875 D CB 0.064 40.961 40.800 0.161 0.000 0.953 875 D HN 0.410 nan 8.370 nan 0.000 0.478 876 Q N -0.223 119.655 119.800 0.130 0.000 2.172 876 Q HA 0.048 4.387 4.340 -0.003 0.000 0.200 876 Q C 2.018 178.075 176.000 0.096 0.000 0.964 876 Q CA 0.891 56.743 55.803 0.081 0.000 0.855 876 Q CB -0.218 28.560 28.738 0.067 0.000 0.918 876 Q HN 0.378 nan 8.270 nan 0.000 0.444 877 L N -0.462 120.868 121.223 0.179 0.000 2.083 877 L HA -0.141 4.198 4.340 -0.003 0.000 0.209 877 L C 2.286 179.358 176.870 0.338 0.000 1.083 877 L CA 1.098 56.097 54.840 0.266 0.000 0.752 877 L CB -0.682 41.590 42.059 0.356 0.000 0.899 877 L HN 0.268 nan 8.230 nan 0.000 0.433 878 A N -0.484 122.483 122.820 0.245 0.000 1.898 878 A HA -0.257 4.061 4.320 -0.003 0.000 0.216 878 A C 2.229 179.604 177.584 -0.349 0.000 1.181 878 A CA 1.837 53.751 52.037 -0.205 0.000 0.620 878 A CB -0.437 18.440 19.000 -0.205 0.000 0.819 878 A HN 0.343 nan 8.150 nan 0.000 0.442 879 M N 0.304 119.790 119.600 -0.189 0.000 2.067 879 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 879 M C 1.291 177.475 176.300 -0.193 0.000 1.069 879 M CA 2.240 57.405 55.300 -0.226 0.000 1.117 879 M CB -0.597 31.939 32.600 -0.106 0.000 1.334 879 M HN 0.361 nan 8.290 nan 0.000 0.407 880 D N -0.726 119.613 120.400 -0.102 0.000 2.116 880 D HA -0.221 4.418 4.640 -0.003 0.000 0.193 880 D C 2.097 178.310 176.300 -0.145 0.000 0.998 880 D CA 1.478 55.410 54.000 -0.112 0.000 0.836 880 D CB -0.580 40.161 40.800 -0.099 0.000 0.951 880 D HN 0.517 nan 8.370 nan 0.000 0.449 881 H N -0.324 118.707 119.070 -0.065 0.000 2.357 881 H HA -0.048 4.506 4.556 -0.003 0.000 0.301 881 H C 2.218 177.453 175.328 -0.155 0.000 1.082 881 H CA 0.654 56.685 56.048 -0.029 0.000 1.342 881 H CB -0.409 29.429 29.762 0.126 0.000 1.389 881 H HN 0.103 nan 8.280 nan 0.000 0.511 882 L N 1.126 122.157 121.223 -0.320 0.000 2.013 882 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 882 L C 2.026 178.754 176.870 -0.236 0.000 1.073 882 L CA 1.565 56.121 54.840 -0.472 0.000 0.753 882 L CB -0.837 40.698 42.059 -0.873 0.000 0.890 882 L HN 0.151 nan 8.230 nan 0.000 0.432 883 L N -0.234 120.868 121.223 -0.201 0.000 2.610 883 L HA 0.172 4.510 4.340 -0.003 0.000 0.232 883 L C 1.483 178.303 176.870 -0.084 0.000 1.149 883 L CA 0.486 55.245 54.840 -0.134 0.000 0.872 883 L CB -1.033 40.951 42.059 -0.125 0.000 0.992 883 L HN 0.606 nan 8.230 nan 0.000 0.447 884 G N 0.421 109.184 108.800 -0.062 0.000 2.225 884 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.267 884 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.267 884 G C 0.740 175.610 174.900 -0.050 0.000 1.024 884 G CA 0.375 45.458 45.100 -0.029 0.000 0.784 884 G HN 0.505 nan 8.290 nan 0.000 0.507 885 A N -0.391 122.380 122.820 -0.082 0.000 2.337 885 A HA 0.652 4.971 4.320 -0.003 0.000 0.227 885 A C 1.219 178.742 177.584 -0.102 0.000 1.259 885 A CA 1.399 53.390 52.037 -0.077 0.000 0.870 885 A CB -0.079 18.877 19.000 -0.073 0.000 0.927 885 A HN 1.584 nan 8.150 nan 0.000 0.497 886 R N 0.000 120.412 120.500 -0.147 0.000 2.786 886 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 886 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 886 R CB 0.000 30.128 30.300 -0.287 0.000 0.687 886 R HN 0.000 nan 8.270 nan 0.000 0.535