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 1n7i_1_B DATA FIRST_RESID 514 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKV 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 514 P HA 0.000 nan 4.420 nan 0.000 0.216 514 P C 0.000 177.304 177.300 0.007 0.000 1.155 514 P CA 0.000 63.105 63.100 0.008 0.000 0.800 514 P CB 0.000 31.704 31.700 0.007 0.000 0.726 515 D N -0.024 120.379 120.400 0.005 0.000 2.193 515 D HA 0.338 4.985 4.640 0.013 0.000 0.244 515 D C 1.077 177.375 176.300 -0.003 0.000 1.064 515 D CA 0.215 54.217 54.000 0.003 0.000 0.845 515 D CB 2.150 42.952 40.800 0.003 0.000 1.148 515 D HN 0.431 nan 8.370 nan 0.000 0.464 516 S N 3.475 119.172 115.700 -0.005 0.000 2.325 516 S HA -0.069 4.409 4.470 0.013 0.000 0.214 516 S C 2.170 176.745 174.600 -0.042 0.000 1.031 516 S CA 0.911 59.097 58.200 -0.023 0.000 0.972 516 S CB -0.632 62.563 63.200 -0.008 0.000 0.908 516 S HN 0.517 nan 8.310 nan 0.000 0.453 517 A N 3.738 126.543 122.820 -0.025 0.000 1.935 517 A HA -0.176 4.152 4.320 0.013 0.000 0.224 517 A C 0.198 177.769 177.584 -0.023 0.000 1.324 517 A CA 2.454 54.479 52.037 -0.021 0.000 0.686 517 A CB -2.345 16.654 19.000 -0.001 0.000 0.837 517 A HN 0.561 nan 8.150 nan 0.000 0.481 518 P HA -0.176 nan 4.420 nan 0.000 0.211 518 P C 1.842 179.134 177.300 -0.015 0.000 1.181 518 P CA 2.009 65.104 63.100 -0.008 0.000 0.929 518 P CB -0.588 31.110 31.700 -0.004 0.000 0.789 519 G N -0.681 108.104 108.800 -0.026 0.000 2.476 519 G HA2 -0.328 3.640 3.960 0.013 0.000 0.218 519 G HA3 -0.328 3.640 3.960 0.013 0.000 0.218 519 G C 1.603 176.471 174.900 -0.053 0.000 1.164 519 G CA 1.003 46.086 45.100 -0.028 0.000 0.768 519 G HN 0.331 nan 8.290 nan 0.000 0.560 520 Q N 0.097 119.824 119.800 -0.122 0.000 2.077 520 Q HA -0.142 4.206 4.340 0.013 0.000 0.206 520 Q C 3.035 179.005 176.000 -0.049 0.000 0.989 520 Q CA 1.582 57.279 55.803 -0.176 0.000 0.853 520 Q CB -0.323 28.279 28.738 -0.227 0.000 0.907 520 Q HN 0.504 nan 8.270 nan 0.000 0.418 521 A N 0.830 123.643 122.820 -0.012 0.000 1.902 521 A HA -0.158 4.170 4.320 0.013 0.000 0.217 521 A C 2.288 179.900 177.584 0.046 0.000 1.181 521 A CA 1.597 53.654 52.037 0.032 0.000 0.623 521 A CB -0.913 18.104 19.000 0.029 0.000 0.818 521 A HN 0.439 nan 8.150 nan 0.000 0.443 522 A N -0.434 122.404 122.820 0.030 0.000 1.873 522 A HA -0.116 4.211 4.320 0.013 0.000 0.218 522 A C 2.265 179.887 177.584 0.063 0.000 1.193 522 A CA 2.162 54.223 52.037 0.039 0.000 0.629 522 A CB -1.169 17.848 19.000 0.028 0.000 0.826 522 A HN 0.456 nan 8.150 nan 0.000 0.447 523 V N -0.248 119.710 119.914 0.073 0.000 2.295 523 V HA -0.257 3.871 4.120 0.013 0.000 0.246 523 V C 3.083 179.291 176.094 0.189 0.000 1.049 523 V CA 2.078 64.462 62.300 0.141 0.000 1.024 523 V CB -1.365 30.544 31.823 0.143 0.000 0.648 523 V HN 0.664 nan 8.190 nan 0.000 0.447 524 A N -0.420 122.465 122.820 0.109 0.000 1.883 524 A HA -0.288 4.040 4.320 0.013 0.000 0.217 524 A C 2.592 180.341 177.584 0.275 0.000 1.186 524 A CA 2.563 54.719 52.037 0.198 0.000 0.624 524 A CB -0.994 18.148 19.000 0.235 0.000 0.822 524 A HN 0.522 nan 8.150 nan 0.000 0.444 525 S N -0.339 115.465 115.700 0.174 0.000 2.370 525 S HA -0.062 4.415 4.470 0.013 0.000 0.226 525 S C 2.138 176.813 174.600 0.125 0.000 1.033 525 S CA 1.679 59.961 58.200 0.138 0.000 1.011 525 S CB -0.529 62.723 63.200 0.086 0.000 0.852 525 S HN 0.920 nan 8.310 nan 0.000 0.457 526 A N -0.575 122.303 122.820 0.096 0.000 2.019 526 A HA 0.029 4.357 4.320 0.013 0.000 0.219 526 A C 1.817 179.387 177.584 -0.023 0.000 1.164 526 A CA 1.238 53.280 52.037 0.009 0.000 0.644 526 A CB -0.865 18.102 19.000 -0.055 0.000 0.805 526 A HN 0.731 nan 8.150 nan 0.000 0.449 527 Y N -0.367 120.012 120.300 0.132 0.000 2.544 527 Y HA -0.028 4.527 4.550 0.009 0.000 0.286 527 Y C 2.192 178.229 175.900 0.228 0.000 1.141 527 Y CA 0.740 58.949 58.100 0.181 0.000 1.299 527 Y CB 0.326 38.870 38.460 0.140 0.000 1.030 527 Y HN 0.286 nan 8.280 nan 0.000 0.543 528 Q N -0.075 119.900 119.800 0.292 0.000 2.488 528 Q HA -0.044 4.304 4.340 0.013 0.000 0.211 528 Q C 1.956 178.063 176.000 0.178 0.000 0.967 528 Q CA 0.934 56.869 55.803 0.220 0.000 0.926 528 Q CB -0.232 28.601 28.738 0.159 0.000 0.992 528 Q HN 0.607 nan 8.270 nan 0.000 0.506 529 R N -0.089 120.510 120.500 0.165 0.000 2.468 529 R HA 0.149 4.497 4.340 0.013 0.000 0.280 529 R C 0.087 176.470 176.300 0.138 0.000 0.963 529 R CA -0.353 55.813 56.100 0.110 0.000 1.083 529 R CB -0.714 29.615 30.300 0.048 0.000 1.200 529 R HN 0.110 nan 8.270 nan 0.000 0.541 530 F N 1.967 121.963 119.950 0.077 0.000 2.504 530 F HA 0.266 4.800 4.527 0.012 0.000 0.369 530 F C 0.202 176.071 175.800 0.116 0.000 1.082 530 F CA -0.122 57.944 58.000 0.111 0.000 1.216 530 F CB 0.991 40.142 39.000 0.251 0.000 1.108 530 F HN 0.254 nan 8.300 nan 0.000 0.554 531 E N 8.505 128.407 120.200 -0.497 0.000 2.173 531 E HA 0.166 4.523 4.350 0.013 0.000 0.249 531 E C -1.902 174.449 176.600 -0.416 0.000 0.923 531 E CA -1.777 54.437 56.400 -0.310 0.000 0.754 531 E CB 1.123 30.730 29.700 -0.154 0.000 1.177 531 E HN 0.471 nan 8.360 nan 0.000 0.430 532 P HA -0.290 nan 4.420 nan 0.000 0.218 532 P C 1.330 178.654 177.300 0.040 0.000 1.165 532 P CA 1.238 64.338 63.100 0.001 0.000 0.922 532 P CB 0.259 32.049 31.700 0.150 0.000 0.794 533 R N -0.993 119.528 120.500 0.035 0.000 2.105 533 R HA -0.066 4.282 4.340 0.013 0.000 0.239 533 R C 2.181 178.496 176.300 0.026 0.000 1.135 533 R CA 1.765 57.898 56.100 0.055 0.000 0.967 533 R CB -1.357 28.984 30.300 0.067 0.000 0.861 533 R HN 0.193 nan 8.270 nan 0.000 0.442 534 A N -0.174 122.635 122.820 -0.018 0.000 1.897 534 A HA -0.191 4.136 4.320 0.013 0.000 0.215 534 A C 2.044 179.608 177.584 -0.032 0.000 1.181 534 A CA 1.056 53.074 52.037 -0.032 0.000 0.620 534 A CB -0.790 18.176 19.000 -0.057 0.000 0.821 534 A HN 0.401 nan 8.150 nan 0.000 0.443 535 Y N 0.751 120.952 120.300 -0.166 0.000 2.114 535 Y HA -0.250 4.309 4.550 0.015 0.000 0.282 535 Y C 1.970 177.859 175.900 -0.017 0.000 1.165 535 Y CA 2.069 60.120 58.100 -0.081 0.000 1.148 535 Y CB -0.351 38.047 38.460 -0.103 0.000 0.972 535 Y HN 0.232 nan 8.280 nan 0.000 0.504 536 L N -0.439 120.797 121.223 0.021 0.000 2.017 536 L HA -0.243 4.105 4.340 0.013 0.000 0.208 536 L C 2.723 179.526 176.870 -0.112 0.000 1.073 536 L CA 1.803 56.564 54.840 -0.131 0.000 0.745 536 L CB -0.613 41.236 42.059 -0.352 0.000 0.894 536 L HN 0.111 nan 8.230 nan 0.000 0.432 537 R N 0.297 120.778 120.500 -0.032 0.000 2.096 537 R HA -0.191 4.156 4.340 0.013 0.000 0.240 537 R C 2.198 178.441 176.300 -0.095 0.000 1.139 537 R CA 2.032 58.126 56.100 -0.010 0.000 0.952 537 R CB -0.144 30.154 30.300 -0.003 0.000 0.854 537 R HN 0.414 nan 8.270 nan 0.000 0.436 538 N N 0.021 118.625 118.700 -0.161 0.000 2.188 538 N HA -0.110 4.637 4.740 0.013 0.000 0.184 538 N C 0.960 176.260 175.510 -0.350 0.000 1.018 538 N CA 1.204 54.125 53.050 -0.214 0.000 0.858 538 N CB -0.230 38.145 38.487 -0.186 0.000 0.989 538 N HN 0.356 nan 8.380 nan 0.000 0.426 539 N N -0.672 117.698 118.700 -0.549 0.000 2.368 539 N HA 0.048 4.795 4.740 0.013 0.000 0.178 539 N C 0.386 175.242 175.510 -1.091 0.000 1.076 539 N CA 0.338 52.855 53.050 -0.888 0.000 0.889 539 N CB 0.282 37.995 38.487 -1.289 0.000 1.040 539 N HN 0.320 nan 8.380 nan 0.000 0.463 540 Y N 0.322 120.477 120.300 -0.242 0.000 2.557 540 Y HA 0.497 5.054 4.550 0.012 0.000 0.247 540 Y C 0.708 176.646 175.900 0.063 0.000 1.164 540 Y CA -0.551 57.476 58.100 -0.122 0.000 1.218 540 Y CB 0.723 38.937 38.460 -0.411 0.000 1.210 540 Y HN -0.101 nan 8.280 nan 0.000 0.529 541 A N 0.469 123.325 122.820 0.060 0.000 2.299 541 A HA 0.672 5.000 4.320 0.013 0.000 0.332 541 A C -2.626 174.945 177.584 -0.020 0.000 1.131 541 A CA -2.013 50.061 52.037 0.061 0.000 0.844 541 A CB 0.429 19.455 19.000 0.043 0.000 1.251 541 A HN -0.110 nan 8.150 nan 0.000 0.486 542 P HA 0.074 nan 4.420 nan 0.000 0.267 542 P C -1.888 175.363 177.300 -0.081 0.000 1.195 542 P CA -0.359 62.710 63.100 -0.051 0.000 0.773 542 P CB 0.084 31.764 31.700 -0.033 0.000 0.837 543 P HA 0.071 nan 4.420 nan 0.000 0.224 543 P C 1.228 178.443 177.300 -0.142 0.000 1.157 543 P CA 1.073 64.095 63.100 -0.129 0.000 0.799 543 P CB 0.118 31.652 31.700 -0.277 0.000 0.809 544 R N -0.442 119.955 120.500 -0.172 0.000 2.096 544 R HA -0.009 4.339 4.340 0.013 0.000 0.235 544 R C 2.221 178.458 176.300 -0.105 0.000 1.127 544 R CA 1.512 57.509 56.100 -0.171 0.000 0.968 544 R CB -1.125 29.023 30.300 -0.253 0.000 0.861 544 R HN 0.208 nan 8.270 nan 0.000 0.440 545 G N 0.593 109.364 108.800 -0.050 0.000 3.026 545 G HA2 -0.135 3.832 3.960 0.013 0.000 0.208 545 G HA3 -0.135 3.832 3.960 0.013 0.000 0.208 545 G C -0.380 174.484 174.900 -0.060 0.000 1.169 545 G CA -0.241 44.896 45.100 0.062 0.000 0.788 545 G HN 0.179 nan 8.290 nan 0.000 0.533 546 D N 0.476 120.821 120.400 -0.093 0.000 2.411 546 D HA 0.221 4.869 4.640 0.013 0.000 0.225 546 D C 1.378 177.573 176.300 -0.175 0.000 1.156 546 D CA -0.425 53.512 54.000 -0.105 0.000 0.874 546 D CB 0.447 41.217 40.800 -0.050 0.000 1.034 546 D HN 0.014 nan 8.370 nan 0.000 0.502 547 L N 3.028 124.084 121.223 -0.279 0.000 2.627 547 L HA 0.046 4.393 4.340 0.013 0.000 0.233 547 L C 1.635 178.323 176.870 -0.304 0.000 1.144 547 L CA -0.260 54.313 54.840 -0.445 0.000 0.892 547 L CB -0.227 41.391 42.059 -0.735 0.000 1.039 547 L HN 0.573 nan 8.230 nan 0.000 0.442 548 C N -0.846 118.374 119.300 -0.133 0.000 2.476 548 C HA -0.056 4.412 4.460 0.013 0.000 0.278 548 C C 1.598 176.581 174.990 -0.012 0.000 1.274 548 C CA -0.180 58.815 59.018 -0.038 0.000 1.713 548 C CB -0.857 26.873 27.740 -0.016 0.000 2.039 548 C HN 0.507 nan 8.230 nan 0.000 0.484 549 N N 2.256 120.946 118.700 -0.017 0.000 2.434 549 N HA 0.019 4.766 4.740 0.013 0.000 0.268 549 N C -1.326 174.199 175.510 0.024 0.000 1.256 549 N CA -0.995 52.066 53.050 0.019 0.000 0.914 549 N CB 0.944 39.459 38.487 0.046 0.000 1.088 549 N HN 0.346 nan 8.380 nan 0.000 0.478 550 P HA -0.029 nan 4.420 nan 0.000 0.230 550 P C -0.188 177.181 177.300 0.115 0.000 1.158 550 P CA 0.786 63.940 63.100 0.089 0.000 0.769 550 P CB 0.455 32.210 31.700 0.092 0.000 0.807 551 N N 0.112 118.882 118.700 0.116 0.000 2.279 551 N HA 0.130 4.878 4.740 0.013 0.000 0.226 551 N C 0.971 176.614 175.510 0.222 0.000 1.126 551 N CA 0.133 53.288 53.050 0.176 0.000 0.846 551 N CB 0.647 39.215 38.487 0.135 0.000 1.050 551 N HN 0.143 nan 8.380 nan 0.000 0.502 552 G N -0.489 108.377 108.800 0.110 0.000 2.488 552 G HA2 0.363 4.331 3.960 0.013 0.000 0.318 552 G HA3 0.363 4.331 3.960 0.013 0.000 0.318 552 G C 1.198 175.964 174.900 -0.224 0.000 1.188 552 G CA -0.543 44.574 45.100 0.028 0.000 0.944 552 G HN -0.064 nan 8.290 nan 0.000 0.495 553 V N 1.369 121.071 119.914 -0.353 0.000 2.332 553 V HA -0.118 4.010 4.120 0.013 0.000 0.248 553 V C 3.034 179.027 176.094 -0.169 0.000 1.055 553 V CA 2.368 64.353 62.300 -0.526 0.000 1.038 553 V CB -1.459 30.208 31.823 -0.260 0.000 0.651 553 V HN 0.814 nan 8.190 nan 0.000 0.450 554 G N 0.955 109.686 108.800 -0.116 0.000 2.587 554 G HA2 -0.212 3.756 3.960 0.013 0.000 0.217 554 G HA3 -0.212 3.756 3.960 0.013 0.000 0.217 554 G C -0.106 174.762 174.900 -0.053 0.000 1.240 554 G CA 1.443 46.501 45.100 -0.069 0.000 0.794 554 G HN 0.506 nan 8.290 nan 0.000 0.580 555 P HA -0.188 nan 4.420 nan 0.000 0.216 555 P C 1.395 178.745 177.300 0.083 0.000 1.157 555 P CA 1.463 64.557 63.100 -0.011 0.000 0.880 555 P CB -0.147 31.559 31.700 0.010 0.000 0.791 556 W N 1.268 122.480 121.300 -0.147 0.000 2.317 556 W HA -0.228 4.439 4.660 0.012 0.000 0.318 556 W C 2.090 178.538 176.519 -0.118 0.000 1.227 556 W CA 1.995 59.251 57.345 -0.149 0.000 1.269 556 W CB -0.563 28.695 29.460 -0.337 0.000 1.155 556 W HN -0.165 nan 8.180 nan 0.000 0.484 557 K N -0.165 120.326 120.400 0.152 0.000 2.026 557 K HA -0.193 4.135 4.320 0.013 0.000 0.208 557 K C 2.034 178.589 176.600 -0.075 0.000 1.048 557 K CA 1.928 58.230 56.287 0.025 0.000 0.929 557 K CB -0.928 31.754 32.500 0.303 0.000 0.713 557 K HN 0.272 nan 8.250 nan 0.000 0.439 558 L N 0.826 122.092 121.223 0.071 0.000 2.042 558 L HA -0.197 4.151 4.340 0.013 0.000 0.210 558 L C 2.832 179.665 176.870 -0.062 0.000 1.076 558 L CA 1.289 56.182 54.840 0.088 0.000 0.749 558 L CB -0.460 41.711 42.059 0.185 0.000 0.893 558 L HN 0.223 nan 8.230 nan 0.000 0.432 559 R N -0.393 120.034 120.500 -0.121 0.000 2.083 559 R HA -0.197 4.150 4.340 0.013 0.000 0.237 559 R C 2.469 178.530 176.300 -0.399 0.000 1.137 559 R CA 2.159 58.138 56.100 -0.200 0.000 0.951 559 R CB -0.470 29.726 30.300 -0.173 0.000 0.851 559 R HN 0.391 nan 8.270 nan 0.000 0.434 560 C N 0.524 119.411 119.300 -0.688 0.000 2.413 560 C HA -0.082 4.385 4.460 0.013 0.000 0.276 560 C C 2.608 177.014 174.990 -0.973 0.000 1.236 560 C CA 0.649 59.004 59.018 -1.105 0.000 1.735 560 C CB -0.963 25.683 27.740 -1.825 0.000 2.031 560 C HN 0.508 nan 8.230 nan 0.000 0.474 561 L N 1.146 121.997 121.223 -0.621 0.000 2.017 561 L HA -0.146 4.202 4.340 0.013 0.000 0.208 561 L C 2.904 179.696 176.870 -0.130 0.000 1.073 561 L CA 1.738 56.402 54.840 -0.294 0.000 0.745 561 L CB -0.919 41.129 42.059 -0.018 0.000 0.894 561 L HN 0.331 nan 8.230 nan 0.000 0.432 562 A N -0.245 122.524 122.820 -0.084 0.000 1.865 562 A HA -0.282 4.046 4.320 0.013 0.000 0.217 562 A C 2.250 179.783 177.584 -0.085 0.000 1.191 562 A CA 1.894 53.923 52.037 -0.014 0.000 0.623 562 A CB -0.665 18.318 19.000 -0.028 0.000 0.826 562 A HN 0.508 nan 8.150 nan 0.000 0.444 563 Q N -0.966 118.725 119.800 -0.181 0.000 2.096 563 Q HA -0.148 4.200 4.340 0.013 0.000 0.204 563 Q C 2.220 178.072 176.000 -0.246 0.000 0.982 563 Q CA 1.960 57.655 55.803 -0.180 0.000 0.850 563 Q CB -0.518 28.101 28.738 -0.199 0.000 0.901 563 Q HN 0.700 nan 8.270 nan 0.000 0.422 564 T N 0.708 115.014 114.554 -0.413 0.000 2.674 564 T HA -0.124 4.233 4.350 0.013 0.000 0.265 564 T C 1.459 175.748 174.700 -0.685 0.000 1.039 564 T CA 1.253 62.942 62.100 -0.685 0.000 1.150 564 T CB -0.427 67.904 68.868 -0.896 0.000 0.864 564 T HN 0.213 nan 8.240 nan 0.000 0.427 565 F N 1.527 121.217 119.950 -0.433 0.000 2.269 565 F HA 0.017 4.551 4.527 0.012 0.000 0.301 565 F C 2.608 178.249 175.800 -0.264 0.000 1.082 565 F CA 0.537 58.251 58.000 -0.476 0.000 1.360 565 F CB -0.400 38.187 39.000 -0.688 0.000 1.041 565 F HN 0.134 nan 8.300 nan 0.000 0.512 566 A N -0.132 122.677 122.820 -0.017 0.000 2.067 566 A HA -0.166 4.162 4.320 0.013 0.000 0.219 566 A C 2.125 179.714 177.584 0.009 0.000 1.158 566 A CA 1.780 53.837 52.037 0.032 0.000 0.661 566 A CB -1.269 17.731 19.000 0.001 0.000 0.801 566 A HN 0.398 nan 8.150 nan 0.000 0.452 567 T N -3.926 110.594 114.554 -0.057 0.000 3.160 567 T HA 0.331 4.689 4.350 0.013 0.000 0.257 567 T C 1.476 176.184 174.700 0.013 0.000 1.147 567 T CA 1.019 63.110 62.100 -0.014 0.000 1.064 567 T CB -0.428 68.437 68.868 -0.005 0.000 0.949 567 T HN 1.562 nan 8.240 nan 0.000 0.526 568 G N 1.708 110.521 108.800 0.022 0.000 2.200 568 G HA2 -0.318 3.649 3.960 0.013 0.000 0.267 568 G HA3 -0.318 3.649 3.960 0.013 0.000 0.267 568 G C 0.568 175.491 174.900 0.038 0.000 0.993 568 G CA 0.631 45.771 45.100 0.067 0.000 0.701 568 G HN 0.642 nan 8.290 nan 0.000 0.524 569 E N -0.990 119.201 120.200 -0.015 0.000 2.479 569 E HA 0.200 4.558 4.350 0.013 0.000 0.193 569 E C 0.424 176.930 176.600 -0.156 0.000 1.049 569 E CA 0.293 56.696 56.400 0.004 0.000 0.870 569 E CB 0.638 30.422 29.700 0.141 0.000 0.944 569 E HN 0.371 nan 8.360 nan 0.000 0.492 570 V N 2.230 122.028 119.914 -0.193 0.000 2.257 570 V HA 0.193 4.320 4.120 0.013 0.000 0.269 570 V C -0.169 176.033 176.094 0.180 0.000 1.040 570 V CA -0.476 61.749 62.300 -0.125 0.000 0.813 570 V CB 0.546 32.218 31.823 -0.251 0.000 1.065 570 V HN 0.082 nan 8.190 nan 0.000 0.457 571 S N 2.137 117.925 115.700 0.147 0.000 2.697 571 S HA 1.052 5.529 4.470 0.013 0.000 0.289 571 S C -0.036 174.501 174.600 -0.105 0.000 1.149 571 S CA -0.288 57.825 58.200 -0.145 0.000 0.850 571 S CB 2.565 65.716 63.200 -0.081 0.000 1.151 571 S HN 1.381 nan 8.310 nan 0.000 0.491 572 G N -0.577 108.002 108.800 -0.369 0.000 2.339 572 G HA2 0.483 4.451 3.960 0.013 0.000 0.275 572 G HA3 0.483 4.451 3.960 0.013 0.000 0.275 572 G C -0.021 174.818 174.900 -0.101 0.000 1.323 572 G CA 0.510 45.575 45.100 -0.058 0.000 0.927 572 G HN 1.093 nan 8.290 nan 0.000 0.486 573 R N -1.220 119.355 120.500 0.125 0.000 2.140 573 R HA 0.685 5.033 4.340 0.013 0.000 0.200 573 R C 1.707 178.176 176.300 0.281 0.000 1.069 573 R CA 2.476 58.654 56.100 0.129 0.000 1.088 573 R CB -0.770 29.578 30.300 0.080 0.000 1.012 573 R HN 1.999 nan 8.270 nan 0.000 0.500 574 T N -1.132 113.604 114.554 0.302 0.000 2.824 574 T HA 0.686 5.043 4.350 0.013 0.000 0.280 574 T C -0.290 174.479 174.700 0.115 0.000 0.995 574 T CA -0.591 61.634 62.100 0.210 0.000 1.009 574 T CB 1.189 70.115 68.868 0.097 0.000 0.955 574 T HN 0.513 nan 8.240 nan 0.000 0.452 575 L N 2.921 124.094 121.223 -0.084 0.000 2.434 575 L HA 0.806 5.154 4.340 0.013 0.000 0.260 575 L C -1.859 174.894 176.870 -0.196 0.000 0.983 575 L CA -1.269 53.353 54.840 -0.364 0.000 0.820 575 L CB 1.798 43.322 42.059 -0.892 0.000 1.361 575 L HN 0.798 nan 8.230 nan 0.000 0.410 576 I N 2.708 123.171 120.570 -0.179 0.000 2.545 576 I HA 0.325 4.502 4.170 0.013 0.000 0.292 576 I C -1.374 174.661 176.117 -0.137 0.000 1.040 576 I CA -0.494 60.732 61.300 -0.123 0.000 1.068 576 I CB 2.087 40.038 38.000 -0.082 0.000 1.251 576 I HN 0.574 nan 8.210 nan 0.000 0.424 577 D N 7.074 127.396 120.400 -0.130 0.000 2.412 577 D HA 0.296 4.943 4.640 0.013 0.000 0.224 577 D C -0.468 175.758 176.300 -0.123 0.000 1.093 577 D CA -0.374 53.540 54.000 -0.143 0.000 0.850 577 D CB 0.787 41.488 40.800 -0.165 0.000 1.046 577 D HN 0.107 nan 8.370 nan 0.000 0.507 578 I N 3.511 124.009 120.570 -0.120 0.000 2.436 578 I HA 0.253 4.430 4.170 0.013 0.000 0.289 578 I C 1.501 177.546 176.117 -0.120 0.000 1.083 578 I CA -0.069 61.164 61.300 -0.111 0.000 1.372 578 I CB 0.100 38.035 38.000 -0.110 0.000 1.408 578 I HN 0.767 nan 8.210 nan 0.000 0.516 579 G N 4.793 113.524 108.800 -0.114 0.000 2.351 579 G HA2 -0.263 3.705 3.960 0.013 0.000 0.297 579 G HA3 -0.263 3.705 3.960 0.013 0.000 0.297 579 G C 0.946 175.777 174.900 -0.116 0.000 1.054 579 G CA 0.446 45.471 45.100 -0.124 0.000 1.123 579 G HN 0.640 nan 8.290 nan 0.000 0.512 580 S N -0.227 115.402 115.700 -0.118 0.000 2.383 580 S HA 0.221 4.699 4.470 0.013 0.000 0.229 580 S C 2.439 176.977 174.600 -0.103 0.000 1.030 580 S CA 1.468 59.589 58.200 -0.132 0.000 1.002 580 S CB -0.439 62.677 63.200 -0.141 0.000 0.829 580 S HN 2.497 nan 8.310 nan 0.000 0.467 581 G N 2.047 110.789 108.800 -0.098 0.000 2.569 581 G HA2 -0.241 3.727 3.960 0.013 0.000 0.259 581 G HA3 -0.241 3.727 3.960 0.013 0.000 0.259 581 G C -2.617 172.279 174.900 -0.007 0.000 1.263 581 G CA -0.021 45.031 45.100 -0.081 0.000 0.928 581 G HN 0.342 nan 8.290 nan 0.000 0.572 582 P HA 0.256 nan 4.420 nan 0.000 0.241 582 P C 0.235 177.598 177.300 0.105 0.000 1.783 582 P CA 0.984 64.152 63.100 0.114 0.000 1.052 582 P CB 0.032 31.845 31.700 0.188 0.000 1.594 583 T N -4.114 110.394 114.554 -0.077 0.000 2.930 583 T HA 0.508 4.865 4.350 0.013 0.000 0.290 583 T C 0.553 174.732 174.700 -0.867 0.000 1.052 583 T CA -0.596 61.242 62.100 -0.436 0.000 1.017 583 T CB 1.929 70.612 68.868 -0.308 0.000 1.137 583 T HN -0.224 nan 8.240 nan 0.000 0.511 584 V N 0.765 119.691 119.914 -1.647 0.000 3.137 584 V HA 0.085 4.213 4.120 0.013 0.000 0.236 584 V C 1.956 177.398 176.094 -1.087 0.000 1.260 584 V CA 0.641 62.107 62.300 -1.389 0.000 1.244 584 V CB -0.967 29.697 31.823 -1.931 0.000 1.016 584 V HN 0.995 nan 8.190 nan 0.000 0.477 585 Y N 3.023 122.622 120.300 -1.169 0.000 2.181 585 Y HA -0.437 4.121 4.550 0.012 0.000 0.279 585 Y C 2.108 177.863 175.900 -0.241 0.000 1.228 585 Y CA 2.371 60.188 58.100 -0.472 0.000 1.164 585 Y CB -1.242 37.028 38.460 -0.317 0.000 0.959 585 Y HN 0.496 nan 8.280 nan 0.000 0.521 586 Q N 0.579 119.459 119.800 -1.534 0.000 2.364 586 Q HA 0.014 4.362 4.340 0.013 0.000 0.209 586 Q C 1.474 177.192 176.000 -0.470 0.000 0.977 586 Q CA 1.758 56.934 55.803 -1.045 0.000 0.885 586 Q CB -0.299 27.813 28.738 -1.043 0.000 0.941 586 Q HN 0.658 nan 8.270 nan 0.000 0.464 587 L N -0.692 120.276 121.223 -0.425 0.000 2.858 587 L HA 0.126 4.474 4.340 0.013 0.000 0.251 587 L C 1.002 177.753 176.870 -0.198 0.000 1.149 587 L CA -0.359 54.318 54.840 -0.272 0.000 0.955 587 L CB 0.185 42.087 42.059 -0.261 0.000 1.289 587 L HN 0.121 nan 8.230 nan 0.000 0.542 588 L N 0.198 121.326 121.223 -0.158 0.000 1.956 588 L HA -0.211 4.137 4.340 0.013 0.000 0.216 588 L C 2.485 179.317 176.870 -0.064 0.000 1.073 588 L CA 1.947 56.756 54.840 -0.052 0.000 0.762 588 L CB -1.049 41.033 42.059 0.038 0.000 0.889 588 L HN 0.172 nan 8.230 nan 0.000 0.433 589 S N -0.929 114.724 115.700 -0.079 0.000 2.515 589 S HA 0.018 4.495 4.470 0.013 0.000 0.231 589 S C 1.956 176.231 174.600 -0.542 0.000 0.987 589 S CA 0.678 58.800 58.200 -0.131 0.000 0.936 589 S CB -0.170 63.044 63.200 0.023 0.000 0.766 589 S HN 0.484 nan 8.310 nan 0.000 0.528 590 A N 1.237 123.636 122.820 -0.702 0.000 1.903 590 A HA -0.070 4.258 4.320 0.013 0.000 0.213 590 A C 2.449 179.806 177.584 -0.377 0.000 1.185 590 A CA 1.120 52.471 52.037 -1.142 0.000 0.628 590 A CB -1.359 17.241 19.000 -0.666 0.000 0.830 590 A HN 0.772 nan 8.150 nan 0.000 0.446 591 C N 0.348 119.544 119.300 -0.173 0.000 2.398 591 C HA -0.107 4.361 4.460 0.013 0.000 0.279 591 C C 2.538 177.530 174.990 0.004 0.000 1.250 591 C CA 1.033 60.032 59.018 -0.031 0.000 1.786 591 C CB -1.982 25.749 27.740 -0.014 0.000 2.018 591 C HN 0.694 nan 8.230 nan 0.000 0.494 592 S N -0.920 114.786 115.700 0.010 0.000 2.786 592 S HA 0.084 4.562 4.470 0.013 0.000 0.223 592 S C 0.964 175.453 174.600 -0.185 0.000 0.956 592 S CA 0.437 58.610 58.200 -0.046 0.000 0.961 592 S CB -1.135 62.028 63.200 -0.061 0.000 0.784 592 S HN 0.905 nan 8.310 nan 0.000 0.519 593 H N -1.102 117.846 119.070 -0.203 0.000 3.771 593 H HA 0.319 4.883 4.556 0.013 0.000 0.260 593 H C -1.061 173.876 175.328 -0.652 0.000 1.158 593 H CA -0.238 55.598 56.048 -0.353 0.000 1.170 593 H CB 0.564 30.119 29.762 -0.345 0.000 1.539 593 H HN 0.412 nan 8.280 nan 0.000 0.634 594 F N 1.442 121.398 119.950 0.010 0.000 2.507 594 F HA 0.225 4.760 4.527 0.014 0.000 0.328 594 F C 0.798 176.588 175.800 -0.016 0.000 1.136 594 F CA -0.705 57.296 58.000 0.002 0.000 0.930 594 F CB 2.020 41.018 39.000 -0.003 0.000 1.166 594 F HN -0.113 nan 8.300 nan 0.000 0.436 595 E N -0.143 120.106 120.200 0.081 0.000 2.274 595 E HA -0.097 4.261 4.350 0.013 0.000 0.194 595 E C -0.059 176.583 176.600 0.070 0.000 0.996 595 E CA 0.794 57.223 56.400 0.048 0.000 0.840 595 E CB 0.200 29.908 29.700 0.014 0.000 0.772 595 E HN 0.265 nan 8.360 nan 0.000 0.491 596 D N 0.426 120.893 120.400 0.112 0.000 2.454 596 D HA 0.248 4.895 4.640 0.013 0.000 0.247 596 D C -1.065 175.279 176.300 0.074 0.000 1.129 596 D CA -0.412 53.636 54.000 0.080 0.000 0.877 596 D CB 0.392 41.233 40.800 0.067 0.000 1.082 596 D HN -0.061 nan 8.370 nan 0.000 0.537 597 I N 1.938 122.533 120.570 0.041 0.000 2.437 597 I HA 0.307 4.485 4.170 0.013 0.000 0.298 597 I C 0.229 176.335 176.117 -0.019 0.000 0.984 597 I CA -0.482 60.816 61.300 -0.003 0.000 1.214 597 I CB 2.092 40.083 38.000 -0.014 0.000 1.365 597 I HN 0.133 nan 8.210 nan 0.000 0.469 598 T N 6.852 121.379 114.554 -0.045 0.000 2.833 598 T HA 0.483 4.841 4.350 0.013 0.000 0.297 598 T C -0.108 174.555 174.700 -0.062 0.000 1.015 598 T CA -0.551 61.524 62.100 -0.042 0.000 0.963 598 T CB 0.845 69.690 68.868 -0.037 0.000 0.955 598 T HN 0.357 nan 8.240 nan 0.000 0.449 599 M N 2.956 122.524 119.600 -0.054 0.000 2.359 599 M HA 0.578 5.066 4.480 0.013 0.000 0.322 599 M C 0.503 176.767 176.300 -0.059 0.000 1.166 599 M CA -0.472 54.785 55.300 -0.071 0.000 1.067 599 M CB 1.630 34.191 32.600 -0.065 0.000 1.523 599 M HN 0.778 nan 8.290 nan 0.000 0.467 600 T N -1.410 113.102 114.554 -0.070 0.000 2.769 600 T HA 0.723 5.081 4.350 0.013 0.000 0.306 600 T C -1.665 172.996 174.700 -0.065 0.000 1.400 600 T CA -0.910 61.155 62.100 -0.059 0.000 1.007 600 T CB 2.679 71.512 68.868 -0.059 0.000 1.392 600 T HN 0.761 nan 8.240 nan 0.000 0.500 601 D N -1.523 118.846 120.400 -0.052 0.000 2.912 601 D HA 0.317 4.965 4.640 0.013 0.000 0.263 601 D C -0.301 175.993 176.300 -0.010 0.000 1.152 601 D CA -0.619 53.349 54.000 -0.052 0.000 0.728 601 D CB 0.948 41.705 40.800 -0.073 0.000 1.337 601 D HN 0.394 nan 8.370 nan 0.000 0.435 602 F N 1.799 121.636 119.950 -0.188 0.000 2.060 602 F HA 0.302 4.836 4.527 0.011 0.000 0.295 602 F C 0.380 176.112 175.800 -0.113 0.000 1.120 602 F CA 1.091 58.992 58.000 -0.166 0.000 1.205 602 F CB 0.020 38.868 39.000 -0.254 0.000 0.986 602 F HN 0.324 nan 8.300 nan 0.000 0.470 603 L N 1.396 122.561 121.223 -0.097 0.000 2.380 603 L HA 0.132 4.480 4.340 0.013 0.000 0.273 603 L C 1.340 178.167 176.870 -0.071 0.000 1.138 603 L CA -0.060 54.716 54.840 -0.107 0.000 0.832 603 L CB 0.959 43.037 42.059 0.031 0.000 1.124 603 L HN 0.254 nan 8.230 nan 0.000 0.454 604 E N 1.784 121.942 120.200 -0.070 0.000 2.371 604 E HA -0.091 4.266 4.350 0.013 0.000 0.194 604 E C 1.393 178.007 176.600 0.024 0.000 1.012 604 E CA 0.616 56.998 56.400 -0.031 0.000 0.860 604 E CB -0.025 29.649 29.700 -0.042 0.000 0.811 604 E HN 0.551 nan 8.360 nan 0.000 0.502 605 V N -1.121 118.827 119.914 0.056 0.000 2.759 605 V HA -0.128 4.000 4.120 0.013 0.000 0.256 605 V C 1.640 177.809 176.094 0.126 0.000 1.080 605 V CA 1.538 63.898 62.300 0.100 0.000 1.101 605 V CB -0.582 31.325 31.823 0.140 0.000 0.698 605 V HN 0.141 nan 8.190 nan 0.000 0.477 606 N N 0.927 119.696 118.700 0.116 0.000 2.278 606 N HA 0.046 4.794 4.740 0.013 0.000 0.181 606 N C 2.011 177.566 175.510 0.075 0.000 1.023 606 N CA 1.264 54.385 53.050 0.118 0.000 0.862 606 N CB -0.308 38.220 38.487 0.069 0.000 1.003 606 N HN 0.446 nan 8.380 nan 0.000 0.431 607 R N 0.920 121.443 120.500 0.038 0.000 2.103 607 R HA -0.130 4.218 4.340 0.013 0.000 0.242 607 R C 2.061 178.396 176.300 0.059 0.000 1.142 607 R CA 1.264 57.382 56.100 0.030 0.000 0.960 607 R CB -0.225 30.078 30.300 0.005 0.000 0.858 607 R HN 0.424 nan 8.270 nan 0.000 0.439 608 Q N 0.024 119.864 119.800 0.066 0.000 2.084 608 Q HA -0.202 4.146 4.340 0.013 0.000 0.202 608 Q C 1.943 178.012 176.000 0.115 0.000 0.978 608 Q CA 1.355 57.206 55.803 0.081 0.000 0.844 608 Q CB 0.054 28.837 28.738 0.074 0.000 0.898 608 Q HN 0.141 nan 8.270 nan 0.000 0.426 609 E N 0.586 120.865 120.200 0.131 0.000 2.153 609 E HA -0.138 4.220 4.350 0.013 0.000 0.194 609 E C 1.667 178.392 176.600 0.209 0.000 0.988 609 E CA 0.900 57.403 56.400 0.171 0.000 0.811 609 E CB -0.159 29.646 29.700 0.174 0.000 0.746 609 E HN 0.317 nan 8.360 nan 0.000 0.466 610 L N -0.718 120.604 121.223 0.166 0.000 2.007 610 L HA 0.003 4.350 4.340 0.013 0.000 0.205 610 L C 2.505 179.514 176.870 0.232 0.000 1.073 610 L CA 1.186 56.137 54.840 0.185 0.000 0.744 610 L CB -1.062 41.055 42.059 0.097 0.000 0.898 610 L HN 0.325 nan 8.230 nan 0.000 0.435 611 G N -0.204 108.689 108.800 0.155 0.000 2.545 611 G HA2 -0.327 3.641 3.960 0.013 0.000 0.222 611 G HA3 -0.327 3.641 3.960 0.013 0.000 0.222 611 G C 1.744 176.736 174.900 0.153 0.000 1.126 611 G CA 0.937 46.116 45.100 0.131 0.000 0.754 611 G HN 0.266 nan 8.290 nan 0.000 0.583 612 R N -1.311 119.298 120.500 0.182 0.000 2.081 612 R HA -0.124 4.223 4.340 0.013 0.000 0.235 612 R C 2.302 178.749 176.300 0.245 0.000 1.131 612 R CA 1.491 57.703 56.100 0.187 0.000 0.960 612 R CB -0.403 30.016 30.300 0.197 0.000 0.856 612 R HN 0.580 nan 8.270 nan 0.000 0.436 613 W N 0.715 122.099 121.300 0.141 0.000 2.436 613 W HA -0.123 4.545 4.660 0.012 0.000 0.284 613 W C 1.505 178.094 176.519 0.118 0.000 1.225 613 W CA 0.691 58.137 57.345 0.168 0.000 1.271 613 W CB -0.096 29.505 29.460 0.235 0.000 1.114 613 W HN -0.024 nan 8.180 nan 0.000 0.559 614 L N 0.614 121.962 121.223 0.208 0.000 2.046 614 L HA -0.186 4.162 4.340 0.013 0.000 0.208 614 L C 2.283 179.103 176.870 -0.083 0.000 1.077 614 L CA 1.912 56.761 54.840 0.016 0.000 0.747 614 L CB -1.456 40.670 42.059 0.112 0.000 0.896 614 L HN 0.126 nan 8.230 nan 0.000 0.432 615 Q N -0.604 119.185 119.800 -0.017 0.000 2.482 615 Q HA -0.105 4.243 4.340 0.013 0.000 0.209 615 Q C 0.179 176.143 176.000 -0.061 0.000 0.961 615 Q CA 0.224 56.010 55.803 -0.027 0.000 0.945 615 Q CB -0.018 28.727 28.738 0.013 0.000 1.012 615 Q HN 0.398 nan 8.270 nan 0.000 0.515 616 E N 1.412 121.538 120.200 -0.123 0.000 2.476 616 E HA -0.199 4.158 4.350 0.013 0.000 0.251 616 E C -1.172 175.405 176.600 -0.038 0.000 1.130 616 E CA 0.001 56.313 56.400 -0.147 0.000 0.736 616 E CB -0.589 29.016 29.700 -0.159 0.000 1.298 616 E HN 0.448 nan 8.360 nan 0.000 0.400 617 E N -0.462 119.746 120.200 0.014 0.000 2.316 617 E HA 0.057 4.415 4.350 0.013 0.000 0.275 617 E C -1.748 174.889 176.600 0.061 0.000 1.029 617 E CA -1.607 54.818 56.400 0.041 0.000 0.871 617 E CB 0.640 30.376 29.700 0.061 0.000 1.022 617 E HN 0.110 nan 8.360 nan 0.000 0.418 618 P HA -0.140 nan 4.420 nan 0.000 0.226 618 P C 1.226 178.564 177.300 0.064 0.000 1.146 618 P CA 0.925 64.057 63.100 0.054 0.000 0.773 618 P CB 0.185 31.908 31.700 0.038 0.000 0.772 619 G N -0.171 108.673 108.800 0.074 0.000 2.421 619 G HA2 0.012 3.980 3.960 0.013 0.000 0.217 619 G HA3 0.012 3.980 3.960 0.013 0.000 0.217 619 G C 0.769 175.742 174.900 0.122 0.000 1.143 619 G CA 0.448 45.598 45.100 0.083 0.000 0.784 619 G HN 0.442 nan 8.290 nan 0.000 0.541 620 A N -0.212 122.710 122.820 0.170 0.000 2.504 620 A HA 0.361 4.688 4.320 0.013 0.000 0.242 620 A C -0.136 177.611 177.584 0.271 0.000 1.100 620 A CA -0.319 51.884 52.037 0.276 0.000 0.786 620 A CB -0.059 19.170 19.000 0.383 0.000 1.050 620 A HN 0.333 nan 8.150 nan 0.000 0.512 621 F N 0.739 120.796 119.950 0.177 0.000 2.443 621 F HA 0.339 4.874 4.527 0.014 0.000 0.353 621 F C 0.599 176.395 175.800 -0.008 0.000 1.101 621 F CA -0.290 57.691 58.000 -0.030 0.000 1.226 621 F CB 0.522 39.397 39.000 -0.209 0.000 1.140 621 F HN 0.643 nan 8.300 nan 0.000 0.557 622 N N 5.227 123.525 118.700 -0.671 0.000 2.414 622 N HA 0.090 4.838 4.740 0.013 0.000 0.256 622 N C -0.829 174.447 175.510 -0.390 0.000 1.029 622 N CA -0.400 52.464 53.050 -0.311 0.000 0.948 622 N CB 0.251 38.568 38.487 -0.282 0.000 1.102 622 N HN 0.647 nan 8.380 nan 0.000 0.496 623 W N 1.924 123.286 121.300 0.103 0.000 3.223 623 W HA 0.178 4.845 4.660 0.011 0.000 0.389 623 W C 1.812 178.389 176.519 0.096 0.000 1.118 623 W CA -0.312 57.111 57.345 0.129 0.000 1.902 623 W CB -0.069 29.392 29.460 0.002 0.000 1.094 623 W HN 0.673 nan 8.180 nan 0.000 0.666 624 S N -0.400 115.326 115.700 0.043 0.000 2.440 624 S HA -0.231 4.246 4.470 0.013 0.000 0.238 624 S C 1.767 176.185 174.600 -0.303 0.000 1.010 624 S CA 0.910 58.863 58.200 -0.412 0.000 0.972 624 S CB -0.250 62.338 63.200 -1.021 0.000 0.774 624 S HN 0.338 nan 8.310 nan 0.000 0.501 625 M N -0.362 119.204 119.600 -0.057 0.000 2.288 625 M HA 0.049 4.536 4.480 0.013 0.000 0.266 625 M C 1.556 177.868 176.300 0.019 0.000 1.072 625 M CA 1.217 56.486 55.300 -0.052 0.000 1.132 625 M CB -0.272 32.294 32.600 -0.057 0.000 1.386 625 M HN 0.360 nan 8.290 nan 0.000 0.432 626 Y N -0.235 120.147 120.300 0.136 0.000 2.184 626 Y HA -0.123 4.436 4.550 0.014 0.000 0.290 626 Y C 2.735 178.765 175.900 0.215 0.000 1.129 626 Y CA 1.540 59.776 58.100 0.227 0.000 1.144 626 Y CB -0.794 37.896 38.460 0.383 0.000 0.995 626 Y HN 0.207 nan 8.280 nan 0.000 0.513 627 S N -0.273 115.636 115.700 0.348 0.000 2.351 627 S HA -0.269 4.208 4.470 0.013 0.000 0.220 627 S C 2.025 176.785 174.600 0.266 0.000 1.035 627 S CA 1.415 59.799 58.200 0.308 0.000 1.031 627 S CB -0.470 62.958 63.200 0.379 0.000 0.928 627 S HN 0.381 nan 8.310 nan 0.000 0.433 628 Q N 0.636 120.538 119.800 0.170 0.000 2.133 628 Q HA -0.218 4.130 4.340 0.013 0.000 0.208 628 Q C 1.971 178.065 176.000 0.157 0.000 0.991 628 Q CA 1.909 57.820 55.803 0.180 0.000 0.867 628 Q CB -0.609 28.147 28.738 0.030 0.000 0.911 628 Q HN 0.694 nan 8.270 nan 0.000 0.417 629 H N -0.459 118.641 119.070 0.050 0.000 2.326 629 H HA 0.016 4.580 4.556 0.013 0.000 0.301 629 H C 1.735 177.096 175.328 0.055 0.000 1.081 629 H CA 1.927 57.991 56.048 0.026 0.000 1.334 629 H CB -0.119 29.619 29.762 -0.039 0.000 1.385 629 H HN 0.312 nan 8.280 nan 0.000 0.504 630 A N -0.570 122.353 122.820 0.171 0.000 1.978 630 A HA -0.200 4.127 4.320 0.013 0.000 0.220 630 A C 2.599 180.221 177.584 0.063 0.000 1.170 630 A CA 1.604 53.711 52.037 0.116 0.000 0.636 630 A CB -1.135 17.956 19.000 0.151 0.000 0.810 630 A HN 0.621 nan 8.150 nan 0.000 0.448 631 C N -1.411 117.940 119.300 0.086 0.000 2.457 631 C HA 0.076 4.543 4.460 0.013 0.000 0.278 631 C C 2.505 177.504 174.990 0.015 0.000 1.309 631 C CA 0.732 59.794 59.018 0.073 0.000 1.735 631 C CB -1.319 26.501 27.740 0.134 0.000 1.992 631 C HN 0.695 nan 8.230 nan 0.000 0.493 632 L N 0.386 121.587 121.223 -0.037 0.000 2.017 632 L HA -0.106 4.242 4.340 0.013 0.000 0.208 632 L C 2.341 179.134 176.870 -0.128 0.000 1.073 632 L CA 1.547 56.322 54.840 -0.108 0.000 0.745 632 L CB -0.302 41.613 42.059 -0.240 0.000 0.894 632 L HN 0.249 nan 8.230 nan 0.000 0.432 633 I N -0.216 120.257 120.570 -0.162 0.000 2.617 633 I HA -0.187 3.990 4.170 0.013 0.000 0.256 633 I C 2.191 178.280 176.117 -0.046 0.000 1.167 633 I CA 1.159 62.394 61.300 -0.110 0.000 1.469 633 I CB -0.767 37.172 38.000 -0.102 0.000 1.098 633 I HN 0.341 nan 8.210 nan 0.000 0.436 634 E N 0.545 120.733 120.200 -0.019 0.000 2.418 634 E HA -0.026 4.331 4.350 0.013 0.000 0.197 634 E C 1.326 177.928 176.600 0.002 0.000 1.026 634 E CA 0.460 56.864 56.400 0.006 0.000 0.862 634 E CB -0.128 29.589 29.700 0.029 0.000 0.799 634 E HN 0.534 nan 8.360 nan 0.000 0.518 635 G N 2.181 110.974 108.800 -0.010 0.000 2.402 635 G HA2 -0.336 3.632 3.960 0.013 0.000 0.300 635 G HA3 -0.336 3.632 3.960 0.013 0.000 0.300 635 G C 0.499 175.398 174.900 -0.001 0.000 0.987 635 G CA 0.836 45.931 45.100 -0.008 0.000 0.881 635 G HN 0.259 nan 8.290 nan 0.000 0.512 636 K N -0.164 120.238 120.400 0.003 0.000 2.455 636 K HA 0.375 4.702 4.320 0.013 0.000 0.206 636 K C 1.500 178.100 176.600 0.001 0.000 1.027 636 K CA -0.072 56.215 56.287 0.000 0.000 1.113 636 K CB 0.599 33.098 32.500 -0.001 0.000 0.850 636 K HN 1.089 nan 8.250 nan 0.000 0.503 637 G N 2.978 111.781 108.800 0.005 0.000 2.366 637 G HA2 -0.310 3.657 3.960 0.013 0.000 0.299 637 G HA3 -0.310 3.657 3.960 0.013 0.000 0.299 637 G C -0.240 174.666 174.900 0.009 0.000 1.020 637 G CA 0.624 45.729 45.100 0.007 0.000 1.026 637 G HN 0.519 nan 8.290 nan 0.000 0.512 638 E N -0.719 119.493 120.200 0.019 0.000 2.248 638 E HA 0.562 4.920 4.350 0.013 0.000 0.272 638 E C 1.067 177.689 176.600 0.036 0.000 1.008 638 E CA -0.562 55.849 56.400 0.019 0.000 0.856 638 E CB 0.893 30.609 29.700 0.027 0.000 1.120 638 E HN 0.645 nan 8.360 nan 0.000 0.397 639 C N 3.952 123.251 119.300 -0.001 0.000 2.365 639 C HA 0.401 4.868 4.460 0.013 0.000 0.351 639 C C 1.792 176.780 174.990 -0.003 0.000 1.240 639 C CA -0.851 58.146 59.018 -0.035 0.000 2.062 639 C CB -0.439 27.211 27.740 -0.151 0.000 2.387 639 C HN 1.071 nan 8.230 nan 0.000 0.537 640 W N 3.413 124.751 121.300 0.063 0.000 2.342 640 W HA -0.164 4.504 4.660 0.012 0.000 0.297 640 W C 1.627 178.206 176.519 0.100 0.000 1.213 640 W CA 1.772 59.174 57.345 0.094 0.000 1.251 640 W CB -1.041 28.493 29.460 0.123 0.000 1.136 640 W HN 0.860 nan 8.180 nan 0.000 0.526 641 Q N 0.699 120.148 119.800 -0.586 0.000 2.364 641 Q HA -0.135 4.212 4.340 0.013 0.000 0.207 641 Q C 0.868 176.769 176.000 -0.165 0.000 0.970 641 Q CA 1.533 57.050 55.803 -0.477 0.000 0.888 641 Q CB -0.719 27.473 28.738 -0.910 0.000 0.951 641 Q HN 0.239 nan 8.270 nan 0.000 0.469 642 D N 1.371 121.696 120.400 -0.124 0.000 2.183 642 D HA -0.035 4.612 4.640 0.013 0.000 0.205 642 D C 1.769 178.079 176.300 0.016 0.000 0.962 642 D CA 0.987 54.952 54.000 -0.059 0.000 0.849 642 D CB 0.104 40.867 40.800 -0.062 0.000 0.978 642 D HN 0.303 nan 8.370 nan 0.000 0.488 643 K N 0.859 121.307 120.400 0.081 0.000 2.025 643 K HA -0.095 4.233 4.320 0.013 0.000 0.207 643 K C 1.648 178.351 176.600 0.172 0.000 1.049 643 K CA 1.112 57.475 56.287 0.127 0.000 0.933 643 K CB 0.135 32.743 32.500 0.179 0.000 0.714 643 K HN 0.070 nan 8.250 nan 0.000 0.438 644 E N 0.128 120.481 120.200 0.255 0.000 2.150 644 E HA -0.179 4.178 4.350 0.013 0.000 0.193 644 E C 2.170 178.843 176.600 0.122 0.000 0.985 644 E CA 0.592 57.183 56.400 0.319 0.000 0.814 644 E CB -0.033 29.933 29.700 0.443 0.000 0.752 644 E HN 0.270 nan 8.360 nan 0.000 0.466 645 R N 1.172 121.699 120.500 0.046 0.000 2.092 645 R HA -0.159 4.189 4.340 0.013 0.000 0.231 645 R C 2.352 178.652 176.300 0.000 0.000 1.119 645 R CA 1.374 57.462 56.100 -0.020 0.000 0.970 645 R CB -0.018 30.257 30.300 -0.041 0.000 0.864 645 R HN 0.167 nan 8.270 nan 0.000 0.440 646 Q N 0.158 119.974 119.800 0.026 0.000 2.119 646 Q HA -0.156 4.191 4.340 0.013 0.000 0.201 646 Q C 2.005 178.032 176.000 0.046 0.000 0.972 646 Q CA 1.035 56.852 55.803 0.023 0.000 0.847 646 Q CB 0.055 28.803 28.738 0.018 0.000 0.903 646 Q HN 0.231 nan 8.270 nan 0.000 0.433 647 L N 0.872 122.152 121.223 0.095 0.000 2.027 647 L HA -0.113 4.234 4.340 0.013 0.000 0.206 647 L C 2.183 179.134 176.870 0.136 0.000 1.074 647 L CA 1.693 56.613 54.840 0.133 0.000 0.745 647 L CB -0.393 41.813 42.059 0.244 0.000 0.898 647 L HN 0.109 nan 8.230 nan 0.000 0.433 648 R N -0.641 119.917 120.500 0.096 0.000 2.091 648 R HA -0.135 4.212 4.340 0.013 0.000 0.238 648 R C 2.190 178.500 176.300 0.015 0.000 1.136 648 R CA 1.289 57.401 56.100 0.020 0.000 0.959 648 R CB -0.676 29.541 30.300 -0.139 0.000 0.856 648 R HN 0.504 nan 8.270 nan 0.000 0.437 649 A N 1.394 124.218 122.820 0.006 0.000 1.858 649 A HA -0.173 4.155 4.320 0.013 0.000 0.216 649 A C 2.104 179.696 177.584 0.014 0.000 1.190 649 A CA 1.325 53.363 52.037 0.002 0.000 0.617 649 A CB -0.357 18.639 19.000 -0.006 0.000 0.827 649 A HN 0.204 nan 8.150 nan 0.000 0.443 650 R N -0.774 119.740 120.500 0.024 0.000 2.235 650 R HA 0.076 4.423 4.340 0.013 0.000 0.213 650 R C -0.072 176.247 176.300 0.031 0.000 1.059 650 R CA 0.263 56.380 56.100 0.029 0.000 0.997 650 R CB -0.194 30.127 30.300 0.035 0.000 0.884 650 R HN 0.294 nan 8.270 nan 0.000 0.462 651 V N 2.755 122.692 119.914 0.037 0.000 2.397 651 V HA -0.007 4.121 4.120 0.013 0.000 0.262 651 V C 0.805 176.915 176.094 0.026 0.000 1.047 651 V CA 0.430 62.750 62.300 0.033 0.000 1.003 651 V CB 1.017 32.875 31.823 0.059 0.000 1.037 651 V HN 0.154 nan 8.190 nan 0.000 0.480 652 K N 4.723 125.133 120.400 0.017 0.000 2.361 652 K HA 0.147 4.475 4.320 0.013 0.000 0.196 652 K C 0.746 177.352 176.600 0.010 0.000 1.039 652 K CA 0.455 56.750 56.287 0.013 0.000 1.001 652 K CB 0.176 32.684 32.500 0.013 0.000 0.795 652 K HN 0.800 nan 8.250 nan 0.000 0.495 653 R N -1.399 119.105 120.500 0.007 0.000 2.858 653 R HA 0.198 4.545 4.340 0.013 0.000 0.252 653 R C -1.817 174.482 176.300 -0.002 0.000 1.063 653 R CA -0.501 55.601 56.100 0.004 0.000 0.955 653 R CB 0.568 30.868 30.300 -0.000 0.000 1.259 653 R HN -0.225 nan 8.270 nan 0.000 0.477 654 V N 4.432 124.346 119.914 0.001 0.000 2.311 654 V HA 0.400 4.528 4.120 0.013 0.000 0.275 654 V C 0.184 176.269 176.094 -0.014 0.000 1.022 654 V CA -0.600 61.696 62.300 -0.006 0.000 0.830 654 V CB 1.093 32.920 31.823 0.008 0.000 1.012 654 V HN 0.505 nan 8.190 nan 0.000 0.452 655 L N 7.663 128.872 121.223 -0.024 0.000 2.325 655 L HA 0.583 4.931 4.340 0.013 0.000 0.278 655 L C -2.199 174.651 176.870 -0.033 0.000 1.023 655 L CA -1.930 52.894 54.840 -0.027 0.000 0.811 655 L CB 2.600 44.644 42.059 -0.026 0.000 1.249 655 L HN 0.371 nan 8.230 nan 0.000 0.431 656 P HA 0.301 nan 4.420 nan 0.000 0.275 656 P C -0.973 176.312 177.300 -0.024 0.000 1.228 656 P CA -0.131 62.941 63.100 -0.048 0.000 0.786 656 P CB 2.234 33.892 31.700 -0.071 0.000 0.927 657 I N 0.941 121.515 120.570 0.006 0.000 2.913 657 I HA 0.367 4.545 4.170 0.013 0.000 0.302 657 I C -1.746 174.441 176.117 0.118 0.000 1.246 657 I CA -0.741 60.574 61.300 0.026 0.000 1.010 657 I CB 2.807 40.796 38.000 -0.017 0.000 1.259 657 I HN 0.179 nan 8.210 nan 0.000 0.434 658 D N 5.356 125.800 120.400 0.075 0.000 2.389 658 D HA 0.222 4.869 4.640 0.013 0.000 0.256 658 D C 0.598 176.868 176.300 -0.051 0.000 1.239 658 D CA -0.288 53.760 54.000 0.079 0.000 0.925 658 D CB 1.897 42.796 40.800 0.164 0.000 1.145 658 D HN 0.269 nan 8.370 nan 0.000 0.542 659 V N 3.403 123.216 119.914 -0.168 0.000 2.794 659 V HA -0.210 3.917 4.120 0.013 0.000 0.260 659 V C 1.570 177.574 176.094 -0.150 0.000 1.103 659 V CA 1.461 63.628 62.300 -0.221 0.000 1.125 659 V CB -0.666 30.939 31.823 -0.362 0.000 0.702 659 V HN 0.635 nan 8.190 nan 0.000 0.494 660 H N -1.232 117.863 119.070 0.040 0.000 2.539 660 H HA 0.217 4.779 4.556 0.011 0.000 0.269 660 H C 0.933 176.241 175.328 -0.033 0.000 0.980 660 H CA 0.082 56.203 56.048 0.122 0.000 1.152 660 H CB 0.296 30.085 29.762 0.046 0.000 1.407 660 H HN 0.464 nan 8.280 nan 0.000 0.564 661 Q N 0.360 120.091 119.800 -0.114 0.000 2.227 661 Q HA 0.166 4.513 4.340 0.013 0.000 0.245 661 Q C -1.632 173.985 176.000 -0.638 0.000 0.926 661 Q CA -2.127 53.525 55.803 -0.253 0.000 0.895 661 Q CB 0.950 29.620 28.738 -0.112 0.000 1.230 661 Q HN 0.050 nan 8.270 nan 0.000 0.450 662 P HA -0.113 nan 4.420 nan 0.000 0.219 662 P C -0.306 176.854 177.300 -0.233 0.000 1.146 662 P CA 1.408 64.278 63.100 -0.383 0.000 0.808 662 P CB 0.422 32.039 31.700 -0.139 0.000 0.779 663 Q N -1.455 118.239 119.800 -0.176 0.000 2.798 663 Q HA 0.194 4.541 4.340 0.013 0.000 0.250 663 Q C -2.037 173.907 176.000 -0.093 0.000 1.006 663 Q CA -1.788 53.956 55.803 -0.099 0.000 0.759 663 Q CB 1.102 29.803 28.738 -0.062 0.000 1.201 663 Q HN 0.088 nan 8.270 nan 0.000 0.486 664 P HA -0.257 nan 4.420 nan 0.000 0.219 664 P C 0.950 178.225 177.300 -0.042 0.000 1.153 664 P CA 1.216 64.273 63.100 -0.072 0.000 0.865 664 P CB 0.364 32.032 31.700 -0.053 0.000 0.788 665 L N -3.151 118.049 121.223 -0.038 0.000 2.307 665 L HA 0.340 4.688 4.340 0.013 0.000 0.211 665 L C 1.259 178.115 176.870 -0.024 0.000 1.099 665 L CA 1.508 56.331 54.840 -0.028 0.000 0.816 665 L CB -0.905 41.137 42.059 -0.027 0.000 0.952 665 L HN 0.080 nan 8.230 nan 0.000 0.455 666 G N -3.523 105.262 108.800 -0.026 0.000 2.339 666 G HA2 0.296 4.263 3.960 0.013 0.000 0.381 666 G HA3 0.296 4.263 3.960 0.013 0.000 0.381 666 G C 0.359 175.246 174.900 -0.021 0.000 1.400 666 G CA -0.178 44.909 45.100 -0.021 0.000 1.002 666 G HN 0.224 nan 8.290 nan 0.000 0.633 667 A N -0.097 122.712 122.820 -0.018 0.000 1.862 667 A HA 0.332 4.660 4.320 0.013 0.000 0.214 667 A C 2.223 179.799 177.584 -0.014 0.000 1.228 667 A CA 2.936 54.964 52.037 -0.016 0.000 0.665 667 A CB -1.004 17.989 19.000 -0.012 0.000 0.845 667 A HN 2.388 nan 8.150 nan 0.000 0.459 668 G N -0.176 108.618 108.800 -0.011 0.000 3.939 668 G HA2 0.400 4.368 3.960 0.013 0.000 0.268 668 G HA3 0.400 4.368 3.960 0.013 0.000 0.268 668 G C 0.242 175.137 174.900 -0.010 0.000 1.172 668 G CA 0.669 45.764 45.100 -0.009 0.000 1.614 668 G HN 0.660 nan 8.290 nan 0.000 0.639 669 S N 1.468 117.161 115.700 -0.012 0.000 3.116 669 S HA -0.058 4.420 4.470 0.013 0.000 0.373 669 S C 0.286 174.881 174.600 -0.009 0.000 1.193 669 S CA 0.075 58.268 58.200 -0.012 0.000 0.972 669 S CB 0.919 64.111 63.200 -0.014 0.000 0.671 669 S HN 0.452 nan 8.310 nan 0.000 0.488 670 P HA 0.144 nan 4.420 nan 0.000 0.224 670 P C 0.326 177.622 177.300 -0.005 0.000 1.157 670 P CA 0.508 63.604 63.100 -0.007 0.000 0.799 670 P CB -0.134 31.561 31.700 -0.008 0.000 0.809 671 A N 1.770 124.585 122.820 -0.008 0.000 2.425 671 A HA 0.367 4.694 4.320 0.013 0.000 0.242 671 A C -2.248 175.336 177.584 -0.001 0.000 1.077 671 A CA -1.028 51.005 52.037 -0.007 0.000 0.781 671 A CB -1.039 17.953 19.000 -0.013 0.000 1.020 671 A HN 0.069 nan 8.150 nan 0.000 0.494 672 P HA 0.315 nan 4.420 nan 0.000 0.280 672 P C -0.992 176.315 177.300 0.011 0.000 1.300 672 P CA 0.046 63.153 63.100 0.011 0.000 0.785 672 P CB 0.408 32.120 31.700 0.020 0.000 0.874 673 L N 5.604 126.832 121.223 0.008 0.000 2.333 673 L HA 0.605 4.953 4.340 0.013 0.000 0.269 673 L C -1.614 175.264 176.870 0.012 0.000 1.010 673 L CA -1.969 52.876 54.840 0.008 0.000 0.818 673 L CB 0.985 43.044 42.059 0.000 0.000 1.306 673 L HN 0.294 nan 8.230 nan 0.000 0.430 674 P HA 0.465 nan 4.420 nan 0.000 0.278 674 P C -0.952 176.364 177.300 0.027 0.000 1.258 674 P CA -0.499 62.611 63.100 0.015 0.000 0.811 674 P CB 1.386 33.094 31.700 0.013 0.000 1.063 675 A N 1.096 123.929 122.820 0.022 0.000 2.304 675 A HA 0.189 4.517 4.320 0.013 0.000 0.271 675 A C 0.992 178.613 177.584 0.062 0.000 1.091 675 A CA -0.371 51.684 52.037 0.029 0.000 0.812 675 A CB -0.008 18.986 19.000 -0.011 0.000 1.056 675 A HN 0.565 nan 8.150 nan 0.000 0.489 676 D N 0.111 120.578 120.400 0.113 0.000 2.194 676 D HA 0.219 4.867 4.640 0.013 0.000 0.204 676 D C 0.816 177.227 176.300 0.185 0.000 0.964 676 D CA 1.893 56.013 54.000 0.200 0.000 0.846 676 D CB 0.126 41.145 40.800 0.365 0.000 0.962 676 D HN 0.684 nan 8.370 nan 0.000 0.490 677 A N -0.345 122.486 122.820 0.019 0.000 2.564 677 A HA 0.758 5.085 4.320 0.013 0.000 0.288 677 A C -1.473 176.032 177.584 -0.133 0.000 1.164 677 A CA -0.567 51.436 52.037 -0.057 0.000 0.712 677 A CB 1.448 20.301 19.000 -0.245 0.000 1.303 677 A HN 0.051 nan 8.150 nan 0.000 0.418 678 L N -0.113 121.053 121.223 -0.095 0.000 2.434 678 L HA 0.699 5.047 4.340 0.013 0.000 0.260 678 L C -1.388 175.412 176.870 -0.117 0.000 0.983 678 L CA -0.935 53.844 54.840 -0.103 0.000 0.820 678 L CB 2.330 44.362 42.059 -0.045 0.000 1.361 678 L HN 0.487 nan 8.230 nan 0.000 0.410 679 V N 0.788 120.621 119.914 -0.136 0.000 2.760 679 V HA 0.682 4.810 4.120 0.013 0.000 0.309 679 V C -0.700 175.301 176.094 -0.155 0.000 1.077 679 V CA -0.480 61.736 62.300 -0.141 0.000 0.910 679 V CB 2.066 33.807 31.823 -0.137 0.000 1.008 679 V HN 0.759 nan 8.190 nan 0.000 0.424 680 S N 2.436 118.034 115.700 -0.171 0.000 2.603 680 S HA 0.832 5.310 4.470 0.013 0.000 0.274 680 S C -1.018 173.452 174.600 -0.216 0.000 1.168 680 S CA 0.147 58.244 58.200 -0.171 0.000 0.963 680 S CB 1.517 64.628 63.200 -0.149 0.000 1.078 680 S HN 1.437 nan 8.310 nan 0.000 0.477 681 A N 3.085 125.779 122.820 -0.209 0.000 2.353 681 A HA 0.785 5.113 4.320 0.013 0.000 0.299 681 A C -0.220 177.265 177.584 -0.165 0.000 1.089 681 A CA -0.567 51.254 52.037 -0.360 0.000 0.736 681 A CB -0.157 18.644 19.000 -0.331 0.000 1.195 681 A HN 1.486 nan 8.150 nan 0.000 0.447 682 F N 0.349 120.303 119.950 0.007 0.000 3.080 682 F HA -0.307 4.227 4.527 0.012 0.000 0.292 682 F C 1.330 177.148 175.800 0.029 0.000 0.891 682 F CA 0.546 58.568 58.000 0.037 0.000 1.086 682 F CB -1.676 37.380 39.000 0.092 0.000 1.095 682 F HN 0.740 nan 8.300 nan 0.000 0.633 683 C N 0.104 119.474 119.300 0.117 0.000 3.434 683 C HA 0.224 4.691 4.460 0.013 0.000 0.227 683 C C 2.581 177.600 174.990 0.048 0.000 2.110 683 C CA 0.823 59.861 59.018 0.033 0.000 1.357 683 C CB -1.013 26.685 27.740 -0.069 0.000 1.454 683 C HN 0.475 nan 8.230 nan 0.000 0.755 684 L N 1.667 122.873 121.223 -0.029 0.000 2.082 684 L HA -0.291 4.056 4.340 0.013 0.000 0.223 684 L C 2.441 179.449 176.870 0.230 0.000 1.086 684 L CA 2.693 57.490 54.840 -0.071 0.000 0.793 684 L CB -1.282 40.516 42.059 -0.435 0.000 0.896 684 L HN 0.560 nan 8.230 nan 0.000 0.441 685 E N 0.664 121.127 120.200 0.439 0.000 2.110 685 E HA -0.132 4.225 4.350 0.013 0.000 0.193 685 E C 1.965 178.771 176.600 0.343 0.000 0.988 685 E CA 1.215 57.901 56.400 0.477 0.000 0.804 685 E CB -0.405 29.551 29.700 0.427 0.000 0.745 685 E HN 0.511 nan 8.360 nan 0.000 0.458 686 A N 0.396 123.405 122.820 0.314 0.000 2.259 686 A HA 0.174 4.501 4.320 0.013 0.000 0.208 686 A C 1.540 179.375 177.584 0.418 0.000 1.201 686 A CA 0.348 52.620 52.037 0.390 0.000 0.824 686 A CB 0.131 19.374 19.000 0.405 0.000 0.838 686 A HN 0.157 nan 8.150 nan 0.000 0.485 687 V N -0.695 119.392 119.914 0.288 0.000 3.408 687 V HA 0.066 4.193 4.120 0.013 0.000 0.263 687 V C 0.703 176.989 176.094 0.320 0.000 1.503 687 V CA 0.795 63.242 62.300 0.245 0.000 1.046 687 V CB 0.531 32.343 31.823 -0.019 0.000 0.851 687 V HN 0.550 nan 8.190 nan 0.000 0.435 688 S N 0.635 116.523 115.700 0.312 0.000 2.508 688 S HA 0.482 4.960 4.470 0.013 0.000 0.284 688 S C -1.869 172.873 174.600 0.235 0.000 1.192 688 S CA -1.171 57.235 58.200 0.344 0.000 1.070 688 S CB 1.810 65.236 63.200 0.377 0.000 1.004 688 S HN 0.011 nan 8.310 nan 0.000 0.493 689 P HA -0.013 nan 4.420 nan 0.000 0.214 689 P C -0.168 177.194 177.300 0.103 0.000 1.162 689 P CA 1.431 64.595 63.100 0.106 0.000 0.879 689 P CB -0.066 31.665 31.700 0.052 0.000 0.786 690 D N -2.804 117.657 120.400 0.101 0.000 2.585 690 D HA 0.178 4.825 4.640 0.013 0.000 0.254 690 D C 0.585 176.948 176.300 0.104 0.000 1.067 690 D CA -0.807 53.240 54.000 0.079 0.000 1.090 690 D CB -0.214 40.616 40.800 0.050 0.000 1.408 690 D HN -0.245 nan 8.370 nan 0.000 0.554 691 L N 0.102 121.353 121.223 0.048 0.000 2.275 691 L HA 0.158 4.505 4.340 0.013 0.000 0.215 691 L C 1.862 178.802 176.870 0.116 0.000 1.119 691 L CA 1.963 56.821 54.840 0.030 0.000 0.790 691 L CB -1.241 40.784 42.059 -0.056 0.000 0.919 691 L HN 0.623 nan 8.230 nan 0.000 0.443 692 A N -1.896 120.976 122.820 0.088 0.000 1.970 692 A HA -0.119 4.208 4.320 0.013 0.000 0.216 692 A C 2.484 180.125 177.584 0.095 0.000 1.170 692 A CA 1.398 53.481 52.037 0.077 0.000 0.645 692 A CB -0.737 18.290 19.000 0.044 0.000 0.816 692 A HN 0.469 nan 8.150 nan 0.000 0.447 693 S N -1.592 114.184 115.700 0.125 0.000 2.406 693 S HA -0.090 4.387 4.470 0.013 0.000 0.228 693 S C 1.700 176.421 174.600 0.201 0.000 1.020 693 S CA 1.220 59.507 58.200 0.146 0.000 0.965 693 S CB -0.504 62.783 63.200 0.146 0.000 0.798 693 S HN 0.552 nan 8.310 nan 0.000 0.488 694 F N 2.149 122.136 119.950 0.063 0.000 2.075 694 F HA -0.060 4.475 4.527 0.013 0.000 0.297 694 F C 2.694 178.493 175.800 -0.001 0.000 1.113 694 F CA 1.882 59.908 58.000 0.044 0.000 1.218 694 F CB -0.492 38.532 39.000 0.041 0.000 0.984 694 F HN 0.168 nan 8.300 nan 0.000 0.472 695 Q N 0.731 120.701 119.800 0.284 0.000 2.030 695 Q HA -0.237 4.111 4.340 0.013 0.000 0.204 695 Q C 2.461 178.429 176.000 -0.054 0.000 0.986 695 Q CA 1.891 57.771 55.803 0.129 0.000 0.843 695 Q CB -0.518 28.287 28.738 0.112 0.000 0.904 695 Q HN 0.453 nan 8.270 nan 0.000 0.420 696 R N -0.377 120.068 120.500 -0.091 0.000 2.094 696 R HA -0.183 4.164 4.340 0.013 0.000 0.239 696 R C 2.265 178.211 176.300 -0.589 0.000 1.137 696 R CA 1.572 57.492 56.100 -0.301 0.000 0.943 696 R CB -0.450 29.724 30.300 -0.210 0.000 0.850 696 R HN 0.287 nan 8.270 nan 0.000 0.433 697 A N 0.948 123.560 122.820 -0.346 0.000 1.908 697 A HA -0.197 4.131 4.320 0.013 0.000 0.218 697 A C 2.052 179.501 177.584 -0.225 0.000 1.181 697 A CA 1.334 53.217 52.037 -0.258 0.000 0.627 697 A CB -0.578 18.272 19.000 -0.250 0.000 0.818 697 A HN 0.292 nan 8.150 nan 0.000 0.445 698 L N 0.458 121.521 121.223 -0.266 0.000 2.017 698 L HA -0.181 4.167 4.340 0.013 0.000 0.208 698 L C 1.733 178.575 176.870 -0.047 0.000 1.073 698 L CA 2.644 57.381 54.840 -0.171 0.000 0.745 698 L CB -0.787 41.180 42.059 -0.154 0.000 0.894 698 L HN 0.426 nan 8.230 nan 0.000 0.432 699 D N -1.387 118.965 120.400 -0.080 0.000 2.123 699 D HA -0.238 4.410 4.640 0.013 0.000 0.196 699 D C 1.972 178.295 176.300 0.038 0.000 0.992 699 D CA 1.883 55.862 54.000 -0.035 0.000 0.833 699 D CB -0.506 40.255 40.800 -0.065 0.000 0.954 699 D HN 0.603 nan 8.370 nan 0.000 0.455 700 H N 0.864 119.917 119.070 -0.028 0.000 2.289 700 H HA -0.131 4.434 4.556 0.014 0.000 0.294 700 H C 2.478 177.783 175.328 -0.037 0.000 1.095 700 H CA 1.419 57.448 56.048 -0.032 0.000 1.256 700 H CB -0.140 29.597 29.762 -0.042 0.000 1.359 700 H HN 0.261 nan 8.280 nan 0.000 0.487 701 I N -1.340 119.284 120.570 0.090 0.000 2.546 701 I HA -0.098 4.080 4.170 0.013 0.000 0.255 701 I C 1.708 177.851 176.117 0.043 0.000 1.163 701 I CA 1.297 62.615 61.300 0.031 0.000 1.457 701 I CB -0.303 37.689 38.000 -0.014 0.000 1.092 701 I HN 0.009 nan 8.210 nan 0.000 0.434 702 T N 0.894 115.487 114.554 0.064 0.000 3.025 702 T HA -0.101 4.257 4.350 0.013 0.000 0.270 702 T C 1.716 176.412 174.700 -0.008 0.000 1.126 702 T CA 1.786 63.918 62.100 0.053 0.000 1.105 702 T CB -0.479 68.383 68.868 -0.010 0.000 0.884 702 T HN 0.469 nan 8.240 nan 0.000 0.522 703 T N 1.879 116.438 114.554 0.009 0.000 2.951 703 T HA 0.140 4.498 4.350 0.013 0.000 0.268 703 T C 1.683 176.381 174.700 -0.005 0.000 1.073 703 T CA 0.621 62.720 62.100 -0.002 0.000 1.134 703 T CB -0.189 68.687 68.868 0.012 0.000 0.884 703 T HN 0.359 nan 8.240 nan 0.000 0.479 704 L N 0.217 121.442 121.223 0.002 0.000 2.418 704 L HA 0.256 4.603 4.340 0.013 0.000 0.218 704 L C 0.527 177.401 176.870 0.007 0.000 1.125 704 L CA -0.064 54.776 54.840 -0.000 0.000 0.835 704 L CB -0.158 41.897 42.059 -0.007 0.000 0.953 704 L HN 0.187 nan 8.230 nan 0.000 0.454 705 L N 1.397 122.629 121.223 0.015 0.000 2.292 705 L HA 0.296 4.643 4.340 0.013 0.000 0.284 705 L C 0.581 177.455 176.870 0.007 0.000 1.065 705 L CA -0.335 54.522 54.840 0.028 0.000 0.806 705 L CB 0.927 43.030 42.059 0.073 0.000 1.175 705 L HN 0.165 nan 8.230 nan 0.000 0.431 706 R N 6.009 126.521 120.500 0.020 0.000 2.539 706 R HA 0.480 4.827 4.340 0.013 0.000 0.275 706 R C -2.443 173.850 176.300 -0.010 0.000 1.077 706 R CA -1.431 54.674 56.100 0.008 0.000 1.097 706 R CB -0.246 30.072 30.300 0.030 0.000 1.018 706 R HN 0.456 nan 8.270 nan 0.000 0.483 707 P HA -0.059 nan 4.420 nan 0.000 0.269 707 P C 0.450 177.728 177.300 -0.037 0.000 1.217 707 P CA 0.968 64.036 63.100 -0.053 0.000 0.783 707 P CB 0.429 32.099 31.700 -0.049 0.000 0.898 708 G N 0.172 108.935 108.800 -0.062 0.000 2.189 708 G HA2 -0.202 3.766 3.960 0.013 0.000 0.267 708 G HA3 -0.202 3.766 3.960 0.013 0.000 0.267 708 G C 0.585 175.418 174.900 -0.111 0.000 0.975 708 G CA 0.237 45.298 45.100 -0.066 0.000 0.644 708 G HN 0.931 nan 8.290 nan 0.000 0.537 709 G N -1.045 107.710 108.800 -0.074 0.000 2.528 709 G HA2 0.580 4.548 3.960 0.013 0.000 0.289 709 G HA3 0.580 4.548 3.960 0.013 0.000 0.289 709 G C -0.484 174.342 174.900 -0.124 0.000 1.192 709 G CA -0.501 44.591 45.100 -0.013 0.000 0.921 709 G HN 0.439 nan 8.290 nan 0.000 0.512 710 H N -0.512 118.679 119.070 0.202 0.000 2.495 710 H HA 0.419 4.982 4.556 0.013 0.000 0.348 710 H C -1.036 174.368 175.328 0.127 0.000 1.113 710 H CA -0.529 55.657 56.048 0.230 0.000 1.195 710 H CB 2.419 32.356 29.762 0.292 0.000 1.521 710 H HN 0.306 nan 8.280 nan 0.000 0.509 711 L N 3.745 125.076 121.223 0.180 0.000 2.341 711 L HA 0.376 4.723 4.340 0.013 0.000 0.278 711 L C -1.379 175.445 176.870 -0.076 0.000 1.005 711 L CA -0.504 54.318 54.840 -0.030 0.000 0.818 711 L CB 1.122 43.016 42.059 -0.275 0.000 1.259 711 L HN 0.481 nan 8.230 nan 0.000 0.418 712 L N 6.763 127.898 121.223 -0.145 0.000 2.318 712 L HA 0.467 4.814 4.340 0.013 0.000 0.277 712 L C -0.794 175.911 176.870 -0.275 0.000 1.008 712 L CA -0.399 54.288 54.840 -0.253 0.000 0.846 712 L CB 1.420 43.362 42.059 -0.196 0.000 1.220 712 L HN 0.546 nan 8.230 nan 0.000 0.423 713 L N 4.622 125.633 121.223 -0.354 0.000 2.307 713 L HA 0.603 4.950 4.340 0.013 0.000 0.284 713 L C -0.505 176.121 176.870 -0.407 0.000 1.023 713 L CA -0.454 54.225 54.840 -0.269 0.000 0.810 713 L CB 2.310 44.333 42.059 -0.061 0.000 1.231 713 L HN 0.523 nan 8.230 nan 0.000 0.423 714 I N 2.489 122.753 120.570 -0.511 0.000 2.545 714 I HA 0.704 4.882 4.170 0.013 0.000 0.292 714 I C 0.109 175.565 176.117 -1.101 0.000 1.040 714 I CA -0.428 60.415 61.300 -0.760 0.000 1.068 714 I CB 2.187 39.868 38.000 -0.531 0.000 1.251 714 I HN 0.658 nan 8.210 nan 0.000 0.424 715 G N 3.225 111.167 108.800 -1.431 0.000 2.608 715 G HA2 0.676 4.644 3.960 0.013 0.000 0.291 715 G HA3 0.676 4.644 3.960 0.013 0.000 0.291 715 G C -1.779 173.193 174.900 0.120 0.000 1.425 715 G CA -0.580 44.172 45.100 -0.581 0.000 0.787 715 G HN 0.722 nan 8.290 nan 0.000 0.484 716 A N -0.374 122.732 122.820 0.476 0.000 2.331 716 A HA 0.673 5.001 4.320 0.013 0.000 0.283 716 A C -0.707 177.097 177.584 0.367 0.000 1.142 716 A CA -0.246 52.012 52.037 0.368 0.000 0.812 716 A CB 0.805 19.924 19.000 0.197 0.000 1.074 716 A HN 0.616 nan 8.150 nan 0.000 0.497 717 L N 1.859 123.244 121.223 0.271 0.000 2.282 717 L HA 0.414 4.762 4.340 0.013 0.000 0.288 717 L C 0.450 177.366 176.870 0.075 0.000 1.033 717 L CA 0.206 55.157 54.840 0.186 0.000 0.807 717 L CB 0.542 42.704 42.059 0.171 0.000 1.209 717 L HN 0.916 nan 8.230 nan 0.000 0.423 718 E N 1.621 121.844 120.200 0.038 0.000 2.210 718 E HA -0.256 4.101 4.350 0.013 0.000 0.201 718 E C -0.394 176.214 176.600 0.014 0.000 1.339 718 E CA 0.861 57.268 56.400 0.012 0.000 0.699 718 E CB -0.651 29.049 29.700 -0.001 0.000 1.126 718 E HN 0.565 nan 8.360 nan 0.000 0.355 719 E N -0.563 119.655 120.200 0.029 0.000 2.238 719 E HA 0.496 4.854 4.350 0.013 0.000 0.267 719 E C 0.412 177.044 176.600 0.054 0.000 0.887 719 E CA 0.379 56.780 56.400 0.002 0.000 0.769 719 E CB 1.039 30.737 29.700 -0.003 0.000 1.187 719 E HN 0.194 nan 8.360 nan 0.000 0.416 720 S N 3.675 119.413 115.700 0.062 0.000 2.575 720 S HA 0.202 4.679 4.470 0.013 0.000 0.230 720 S C 0.165 174.941 174.600 0.293 0.000 1.062 720 S CA -0.661 57.647 58.200 0.179 0.000 0.913 720 S CB 0.258 63.593 63.200 0.226 0.000 0.837 720 S HN 0.606 nan 8.310 nan 0.000 0.487 721 W N 0.488 121.864 121.300 0.127 0.000 3.074 721 W HA 0.700 5.366 4.660 0.011 0.000 0.332 721 W C -2.082 174.570 176.519 0.221 0.000 1.253 721 W CA -1.638 55.786 57.345 0.131 0.000 1.180 721 W CB 0.394 29.877 29.460 0.040 0.000 1.445 721 W HN 0.224 nan 8.180 nan 0.000 0.573 722 Y N -0.275 120.148 120.300 0.205 0.000 2.604 722 Y HA 0.689 5.246 4.550 0.012 0.000 0.331 722 Y C -1.984 174.083 175.900 0.279 0.000 1.158 722 Y CA -1.703 56.400 58.100 0.005 0.000 1.056 722 Y CB 0.862 39.274 38.460 -0.081 0.000 1.330 722 Y HN 0.410 nan 8.280 nan 0.000 0.457 723 L N 3.327 124.685 121.223 0.225 0.000 2.289 723 L HA 0.827 5.174 4.340 0.013 0.000 0.285 723 L C 0.091 177.019 176.870 0.096 0.000 1.049 723 L CA -0.941 53.967 54.840 0.113 0.000 0.804 723 L CB 1.869 44.031 42.059 0.173 0.000 1.195 723 L HN 0.956 nan 8.230 nan 0.000 0.428 724 A N 2.602 125.419 122.820 -0.006 0.000 3.129 724 A HA 0.669 4.997 4.320 0.013 0.000 0.282 724 A C 0.559 178.063 177.584 -0.133 0.000 0.948 724 A CA 0.186 52.210 52.037 -0.023 0.000 1.027 724 A CB 0.128 19.115 19.000 -0.022 0.000 1.123 724 A HN 1.015 nan 8.150 nan 0.000 0.485 725 G N 0.571 109.331 108.800 -0.066 0.000 2.848 725 G HA2 -0.283 3.685 3.960 0.013 0.000 0.246 725 G HA3 -0.283 3.685 3.960 0.013 0.000 0.246 725 G C 1.119 175.996 174.900 -0.040 0.000 1.374 725 G CA 0.496 45.560 45.100 -0.059 0.000 0.982 725 G HN 0.581 nan 8.290 nan 0.000 0.563 726 E N 1.741 121.919 120.200 -0.038 0.000 2.046 726 E HA 0.246 4.603 4.350 0.013 0.000 0.190 726 E C 1.673 178.249 176.600 -0.040 0.000 0.982 726 E CA 1.128 57.510 56.400 -0.030 0.000 0.800 726 E CB -0.322 29.368 29.700 -0.018 0.000 0.756 726 E HN 1.300 nan 8.360 nan 0.000 0.449 727 A N 1.756 124.548 122.820 -0.048 0.000 2.520 727 A HA 0.099 4.427 4.320 0.013 0.000 0.245 727 A C 0.227 177.748 177.584 -0.105 0.000 1.072 727 A CA 0.134 52.126 52.037 -0.074 0.000 0.761 727 A CB 0.023 18.980 19.000 -0.072 0.000 1.004 727 A HN 0.304 nan 8.150 nan 0.000 0.499 728 R N 3.267 123.704 120.500 -0.105 0.000 2.312 728 R HA 0.499 4.847 4.340 0.013 0.000 0.310 728 R C -1.539 174.694 176.300 -0.112 0.000 1.064 728 R CA -0.499 55.556 56.100 -0.075 0.000 0.983 728 R CB 0.072 30.318 30.300 -0.089 0.000 1.139 728 R HN 0.611 nan 8.270 nan 0.000 0.536 729 L N 2.736 123.806 121.223 -0.255 0.000 2.375 729 L HA 0.434 4.781 4.340 0.013 0.000 0.271 729 L C 0.717 177.588 176.870 0.002 0.000 1.107 729 L CA -0.434 54.262 54.840 -0.240 0.000 0.806 729 L CB 1.608 43.360 42.059 -0.511 0.000 1.146 729 L HN 0.583 nan 8.230 nan 0.000 0.447 730 T N -0.105 114.491 114.554 0.069 0.000 2.875 730 T HA 0.733 5.091 4.350 0.013 0.000 0.284 730 T C -0.259 174.570 174.700 0.214 0.000 0.995 730 T CA -0.699 61.502 62.100 0.167 0.000 1.060 730 T CB 1.500 70.438 68.868 0.117 0.000 0.967 730 T HN 0.640 nan 8.240 nan 0.000 0.476 731 V N 0.881 120.941 119.914 0.244 0.000 3.007 731 V HA 0.792 4.919 4.120 0.013 0.000 0.311 731 V C -0.145 176.059 176.094 0.184 0.000 1.120 731 V CA -1.221 61.229 62.300 0.250 0.000 0.980 731 V CB 1.667 33.669 31.823 0.299 0.000 1.033 731 V HN 0.981 nan 8.190 nan 0.000 0.429 732 V N 5.502 125.518 119.914 0.170 0.000 2.470 732 V HA 0.478 4.606 4.120 0.013 0.000 0.276 732 V C -2.027 174.103 176.094 0.060 0.000 1.040 732 V CA -1.347 61.014 62.300 0.102 0.000 1.008 732 V CB 1.088 32.963 31.823 0.086 0.000 0.990 732 V HN 1.015 nan 8.190 nan 0.000 0.477 733 P HA 0.253 nan 4.420 nan 0.000 0.282 733 P C -0.754 176.515 177.300 -0.052 0.000 1.274 733 P CA 0.140 63.249 63.100 0.015 0.000 0.770 733 P CB 1.261 32.977 31.700 0.026 0.000 0.867 734 V N 0.989 120.853 119.914 -0.082 0.000 2.914 734 V HA 0.790 4.918 4.120 0.013 0.000 0.314 734 V C 0.058 176.062 176.094 -0.151 0.000 1.084 734 V CA -0.994 61.193 62.300 -0.188 0.000 0.963 734 V CB 1.670 33.258 31.823 -0.392 0.000 1.025 734 V HN 0.638 nan 8.190 nan 0.000 0.432 735 S N 1.143 116.739 115.700 -0.174 0.000 2.690 735 S HA 0.427 4.905 4.470 0.013 0.000 0.291 735 S C 0.861 175.344 174.600 -0.196 0.000 1.138 735 S CA 0.279 58.398 58.200 -0.135 0.000 1.013 735 S CB 1.584 64.726 63.200 -0.097 0.000 1.053 735 S HN 1.044 nan 8.310 nan 0.000 0.539 736 E N 0.825 120.942 120.200 -0.139 0.000 2.070 736 E HA -0.257 4.101 4.350 0.013 0.000 0.197 736 E C 1.643 178.146 176.600 -0.162 0.000 1.004 736 E CA 1.815 58.121 56.400 -0.157 0.000 0.805 736 E CB -0.262 29.412 29.700 -0.044 0.000 0.744 736 E HN 0.843 nan 8.360 nan 0.000 0.451 737 E N 0.198 120.331 120.200 -0.111 0.000 2.049 737 E HA -0.240 4.118 4.350 0.013 0.000 0.198 737 E C 2.047 178.577 176.600 -0.116 0.000 1.007 737 E CA 1.734 58.079 56.400 -0.092 0.000 0.809 737 E CB -0.095 29.565 29.700 -0.068 0.000 0.749 737 E HN 0.396 nan 8.360 nan 0.000 0.450 738 E N 0.127 120.237 120.200 -0.151 0.000 2.209 738 E HA -0.182 4.175 4.350 0.013 0.000 0.196 738 E C 2.135 178.618 176.600 -0.194 0.000 0.993 738 E CA 1.220 57.516 56.400 -0.173 0.000 0.819 738 E CB 0.001 29.562 29.700 -0.232 0.000 0.745 738 E HN 0.173 nan 8.360 nan 0.000 0.477 739 V N 0.875 120.634 119.914 -0.257 0.000 2.446 739 V HA -0.135 3.993 4.120 0.013 0.000 0.244 739 V C 2.371 178.393 176.094 -0.119 0.000 1.039 739 V CA 1.240 63.391 62.300 -0.249 0.000 1.045 739 V CB -0.461 31.016 31.823 -0.577 0.000 0.681 739 V HN 0.143 nan 8.190 nan 0.000 0.459 740 R N 0.089 120.521 120.500 -0.112 0.000 2.081 740 R HA -0.213 4.135 4.340 0.013 0.000 0.235 740 R C 2.386 178.670 176.300 -0.028 0.000 1.131 740 R CA 1.831 57.897 56.100 -0.058 0.000 0.960 740 R CB -0.107 30.164 30.300 -0.048 0.000 0.856 740 R HN 0.499 nan 8.270 nan 0.000 0.436 741 E N 0.480 120.659 120.200 -0.034 0.000 2.031 741 E HA -0.140 4.218 4.350 0.013 0.000 0.193 741 E C 1.691 178.304 176.600 0.022 0.000 0.994 741 E CA 1.883 58.276 56.400 -0.013 0.000 0.800 741 E CB -0.332 29.350 29.700 -0.029 0.000 0.752 741 E HN 0.367 nan 8.360 nan 0.000 0.447 742 A N 0.506 123.352 122.820 0.043 0.000 1.917 742 A HA -0.186 4.142 4.320 0.013 0.000 0.219 742 A C 2.407 180.069 177.584 0.128 0.000 1.182 742 A CA 1.715 53.825 52.037 0.122 0.000 0.633 742 A CB -0.852 18.309 19.000 0.269 0.000 0.819 742 A HN 0.336 nan 8.150 nan 0.000 0.448 743 L N -0.867 120.420 121.223 0.106 0.000 1.976 743 L HA -0.176 4.171 4.340 0.013 0.000 0.209 743 L C 2.565 179.554 176.870 0.198 0.000 1.071 743 L CA 1.374 56.306 54.840 0.152 0.000 0.746 743 L CB -0.817 41.257 42.059 0.025 0.000 0.890 743 L HN 0.241 nan 8.230 nan 0.000 0.432 744 V N 0.026 119.998 119.914 0.097 0.000 2.250 744 V HA -0.382 3.746 4.120 0.013 0.000 0.250 744 V C 2.690 178.811 176.094 0.045 0.000 1.060 744 V CA 2.081 64.417 62.300 0.060 0.000 1.030 744 V CB -0.705 31.132 31.823 0.023 0.000 0.643 744 V HN 0.422 nan 8.190 nan 0.000 0.445 745 R N -0.070 120.456 120.500 0.044 0.000 2.091 745 R HA -0.134 4.214 4.340 0.013 0.000 0.238 745 R C 2.316 178.623 176.300 0.010 0.000 1.136 745 R CA 1.734 57.848 56.100 0.023 0.000 0.959 745 R CB -0.526 29.791 30.300 0.029 0.000 0.856 745 R HN 0.468 nan 8.270 nan 0.000 0.437 746 S N -0.653 115.074 115.700 0.044 0.000 2.603 746 S HA 0.048 4.526 4.470 0.013 0.000 0.229 746 S C 1.096 175.595 174.600 -0.168 0.000 0.972 746 S CA 0.844 59.038 58.200 -0.009 0.000 0.935 746 S CB 0.546 63.812 63.200 0.110 0.000 0.769 746 S HN 0.704 nan 8.310 nan 0.000 0.536 747 G N 0.120 108.843 108.800 -0.128 0.000 2.131 747 G HA2 -0.218 3.750 3.960 0.013 0.000 0.201 747 G HA3 -0.218 3.750 3.960 0.013 0.000 0.201 747 G C -0.257 174.475 174.900 -0.280 0.000 1.000 747 G CA -0.469 44.505 45.100 -0.210 0.000 0.680 747 G HN 0.454 nan 8.290 nan 0.000 0.514 748 Y N -0.330 119.941 120.300 -0.048 0.000 2.534 748 Y HA 0.714 5.272 4.550 0.012 0.000 0.329 748 Y C 0.650 176.505 175.900 -0.075 0.000 1.154 748 Y CA -0.901 57.160 58.100 -0.065 0.000 1.192 748 Y CB 1.350 39.775 38.460 -0.059 0.000 1.275 748 Y HN 0.078 nan 8.280 nan 0.000 0.491 749 K N 0.922 121.380 120.400 0.096 0.000 2.274 749 K HA 0.578 4.905 4.320 0.013 0.000 0.262 749 K C -1.724 174.837 176.600 -0.065 0.000 0.961 749 K CA -0.592 55.689 56.287 -0.011 0.000 0.833 749 K CB 1.088 33.555 32.500 -0.056 0.000 1.102 749 K HN 0.491 nan 8.250 nan 0.000 0.436 750 V N 6.122 125.990 119.914 -0.078 0.000 2.427 750 V HA 0.169 4.297 4.120 0.013 0.000 0.268 750 V C 1.036 177.008 176.094 -0.204 0.000 1.046 750 V CA -0.069 62.154 62.300 -0.129 0.000 0.970 750 V CB 0.910 32.687 31.823 -0.076 0.000 1.001 750 V HN 0.842 nan 8.190 nan 0.000 0.476 751 R N 2.214 122.492 120.500 -0.369 0.000 2.237 751 R HA 0.222 4.570 4.340 0.013 0.000 0.195 751 R C -0.193 175.937 176.300 -0.282 0.000 0.956 751 R CA 0.233 56.026 56.100 -0.511 0.000 1.029 751 R CB 0.439 30.024 30.300 -1.193 0.000 0.972 751 R HN 0.783 nan 8.270 nan 0.000 0.493 752 D N -0.281 120.057 120.400 -0.105 0.000 2.795 752 D HA 0.203 4.851 4.640 0.013 0.000 0.206 752 D C -2.142 174.238 176.300 0.134 0.000 1.278 752 D CA -0.498 53.571 54.000 0.115 0.000 0.839 752 D CB 1.424 42.442 40.800 0.364 0.000 1.700 752 D HN -0.190 nan 8.370 nan 0.000 0.549 753 L N 3.799 125.113 121.223 0.152 0.000 2.446 753 L HA 0.602 4.950 4.340 0.013 0.000 0.268 753 L C -1.162 175.865 176.870 0.261 0.000 0.975 753 L CA -0.165 54.781 54.840 0.176 0.000 0.848 753 L CB 1.243 43.356 42.059 0.090 0.000 1.225 753 L HN 0.466 nan 8.230 nan 0.000 0.410 754 R N 2.579 123.322 120.500 0.405 0.000 2.778 754 R HA 0.815 5.163 4.340 0.013 0.000 0.277 754 R C -0.867 175.798 176.300 0.609 0.000 0.977 754 R CA -0.884 55.509 56.100 0.488 0.000 0.950 754 R CB 2.219 32.848 30.300 0.548 0.000 1.165 754 R HN 0.464 nan 8.270 nan 0.000 0.474 755 T N 1.908 116.748 114.554 0.477 0.000 2.809 755 T HA 0.199 4.556 4.350 0.013 0.000 0.284 755 T C -1.563 173.181 174.700 0.074 0.000 0.992 755 T CA -0.507 61.773 62.100 0.300 0.000 0.957 755 T CB 0.603 69.566 68.868 0.159 0.000 0.942 755 T HN 0.384 nan 8.240 nan 0.000 0.439 756 Y N 4.586 124.586 120.300 -0.501 0.000 2.367 756 Y HA 0.576 5.133 4.550 0.013 0.000 0.342 756 Y C -0.707 174.936 175.900 -0.430 0.000 0.979 756 Y CA -1.386 56.175 58.100 -0.899 0.000 1.161 756 Y CB 0.219 37.502 38.460 -1.962 0.000 1.155 756 Y HN 0.509 nan 8.280 nan 0.000 0.503 757 I N 7.498 127.628 120.570 -0.734 0.000 2.379 757 I HA 0.105 4.282 4.170 0.013 0.000 0.290 757 I C 0.138 175.808 176.117 -0.746 0.000 1.063 757 I CA -0.104 60.884 61.300 -0.520 0.000 1.351 757 I CB 0.564 38.366 38.000 -0.331 0.000 1.410 757 I HN 0.658 nan 8.210 nan 0.000 0.505 758 M N 10.581 129.930 119.600 -0.417 0.000 2.327 758 M HA 0.167 4.655 4.480 0.013 0.000 0.353 758 M C -2.142 174.028 176.300 -0.216 0.000 1.539 758 M CA -1.176 53.974 55.300 -0.250 0.000 1.039 758 M CB -0.073 32.473 32.600 -0.090 0.000 1.967 758 M HN 0.315 nan 8.290 nan 0.000 0.459 759 P HA 0.204 nan 4.420 nan 0.000 0.277 759 P C -0.346 176.934 177.300 -0.034 0.000 1.240 759 P CA -0.191 62.855 63.100 -0.090 0.000 0.798 759 P CB 0.796 32.476 31.700 -0.032 0.000 0.979 760 A N 2.090 124.902 122.820 -0.013 0.000 1.884 760 A HA -0.294 4.033 4.320 0.013 0.000 0.219 760 A C 2.212 179.822 177.584 0.042 0.000 1.197 760 A CA 2.464 54.505 52.037 0.007 0.000 0.637 760 A CB -2.184 16.825 19.000 0.015 0.000 0.827 760 A HN 0.779 nan 8.150 nan 0.000 0.450 761 H N -0.361 118.690 119.070 -0.031 0.000 2.460 761 H HA -0.013 4.551 4.556 0.013 0.000 0.297 761 H C 1.278 176.588 175.328 -0.030 0.000 1.103 761 H CA 1.837 57.869 56.048 -0.026 0.000 1.292 761 H CB -0.257 29.493 29.762 -0.019 0.000 1.376 761 H HN 0.398 nan 8.280 nan 0.000 0.531 762 L N 0.201 121.313 121.223 -0.186 0.000 2.667 762 L HA 0.128 4.475 4.340 0.013 0.000 0.232 762 L C 0.308 177.077 176.870 -0.168 0.000 1.138 762 L CA -0.077 54.616 54.840 -0.246 0.000 0.921 762 L CB 0.184 42.161 42.059 -0.137 0.000 1.180 762 L HN 0.115 nan 8.230 nan 0.000 0.487 763 Q N 2.096 121.826 119.800 -0.117 0.000 2.472 763 Q HA 0.166 4.513 4.340 0.013 0.000 0.227 763 Q C 0.254 176.205 176.000 -0.082 0.000 1.156 763 Q CA 0.086 55.834 55.803 -0.092 0.000 0.924 763 Q CB 0.635 29.340 28.738 -0.054 0.000 1.354 763 Q HN 0.244 nan 8.270 nan 0.000 0.525 764 T N -2.944 111.548 114.554 -0.104 0.000 2.952 764 T HA 0.480 4.838 4.350 0.013 0.000 0.286 764 T C 1.191 175.873 174.700 -0.030 0.000 1.024 764 T CA -0.519 61.539 62.100 -0.070 0.000 1.029 764 T CB 1.607 70.417 68.868 -0.097 0.000 1.094 764 T HN 0.448 nan 8.240 nan 0.000 0.515 765 G N 0.183 109.005 108.800 0.037 0.000 2.843 765 G HA2 0.009 3.977 3.960 0.013 0.000 0.205 765 G HA3 0.009 3.977 3.960 0.013 0.000 0.205 765 G C 1.219 176.252 174.900 0.221 0.000 1.160 765 G CA 0.536 45.731 45.100 0.157 0.000 0.819 765 G HN 1.038 nan 8.290 nan 0.000 0.516 766 V N -1.588 118.341 119.914 0.026 0.000 2.871 766 V HA 0.215 4.342 4.120 0.013 0.000 0.256 766 V C 0.384 176.341 176.094 -0.228 0.000 1.082 766 V CA 0.898 63.194 62.300 -0.008 0.000 1.105 766 V CB -0.514 31.253 31.823 -0.094 0.000 0.713 766 V HN 0.413 nan 8.190 nan 0.000 0.473 767 D N -0.949 119.087 120.400 -0.606 0.000 2.725 767 D HA 0.184 4.831 4.640 0.013 0.000 0.292 767 D C -0.931 174.748 176.300 -1.035 0.000 1.288 767 D CA 0.071 53.343 54.000 -1.212 0.000 0.784 767 D CB 0.236 40.696 40.800 -0.565 0.000 1.308 767 D HN 0.180 nan 8.370 nan 0.000 0.429 768 D N -0.224 119.527 120.400 -1.083 0.000 2.615 768 D HA 0.184 4.832 4.640 0.013 0.000 0.236 768 D C 0.083 176.225 176.300 -0.263 0.000 1.233 768 D CA -0.374 53.350 54.000 -0.459 0.000 0.829 768 D CB -0.291 40.365 40.800 -0.239 0.000 1.024 768 D HN 0.216 nan 8.370 nan 0.000 0.490 769 V N 0.961 120.713 119.914 -0.270 0.000 2.901 769 V HA -0.014 4.114 4.120 0.013 0.000 0.307 769 V C 1.346 177.379 176.094 -0.101 0.000 1.084 769 V CA 0.314 62.522 62.300 -0.153 0.000 1.184 769 V CB 1.098 32.827 31.823 -0.156 0.000 0.941 769 V HN 0.158 nan 8.190 nan 0.000 0.493 770 K N 1.752 122.117 120.400 -0.058 0.000 2.464 770 K HA 0.379 4.706 4.320 0.013 0.000 0.206 770 K C 0.420 176.983 176.600 -0.062 0.000 1.186 770 K CA 0.783 57.036 56.287 -0.057 0.000 0.990 770 K CB 1.475 33.952 32.500 -0.040 0.000 1.003 770 K HN 0.882 nan 8.250 nan 0.000 0.562 771 G N 0.104 108.891 108.800 -0.021 0.000 2.451 771 G HA2 0.452 4.420 3.960 0.013 0.000 0.292 771 G HA3 0.452 4.420 3.960 0.013 0.000 0.292 771 G C -1.763 173.194 174.900 0.096 0.000 1.427 771 G CA -0.525 44.568 45.100 -0.011 0.000 0.792 771 G HN -0.162 nan 8.290 nan 0.000 0.498 772 V N 0.104 120.088 119.914 0.115 0.000 2.876 772 V HA 0.790 4.918 4.120 0.013 0.000 0.312 772 V C -0.876 175.408 176.094 0.316 0.000 1.085 772 V CA -0.749 61.686 62.300 0.225 0.000 0.945 772 V CB 1.680 33.634 31.823 0.218 0.000 1.017 772 V HN 1.040 nan 8.190 nan 0.000 0.428 773 F N 2.560 122.696 119.950 0.310 0.000 2.532 773 F HA 0.869 5.404 4.527 0.012 0.000 0.321 773 F C -1.376 174.694 175.800 0.450 0.000 1.089 773 F CA -1.305 56.923 58.000 0.380 0.000 0.926 773 F CB 1.594 40.717 39.000 0.205 0.000 1.168 773 F HN 0.401 nan 8.300 nan 0.000 0.459 774 F N 3.384 123.613 119.950 0.465 0.000 2.493 774 F HA 0.837 5.372 4.527 0.013 0.000 0.329 774 F C -1.211 174.740 175.800 0.252 0.000 1.126 774 F CA -1.066 57.022 58.000 0.146 0.000 0.937 774 F CB 1.359 40.306 39.000 -0.089 0.000 1.146 774 F HN 0.925 nan 8.300 nan 0.000 0.442 775 A N 5.639 128.096 122.820 -0.605 0.000 2.356 775 A HA 0.606 4.934 4.320 0.013 0.000 0.310 775 A C -2.389 174.811 177.584 -0.641 0.000 1.075 775 A CA -0.458 51.351 52.037 -0.380 0.000 0.746 775 A CB 0.654 19.657 19.000 0.003 0.000 1.221 775 A HN 0.839 nan 8.150 nan 0.000 0.443 776 W N 3.281 124.247 121.300 -0.557 0.000 2.336 776 W HA 0.705 5.372 4.660 0.012 0.000 0.315 776 W C -0.668 175.745 176.519 -0.177 0.000 1.016 776 W CA -1.192 55.934 57.345 -0.365 0.000 1.318 776 W CB 0.968 30.333 29.460 -0.159 0.000 1.247 776 W HN 0.990 nan 8.180 nan 0.000 0.414 777 A N 4.920 127.720 122.820 -0.033 0.000 2.413 777 A HA 0.712 5.040 4.320 0.013 0.000 0.307 777 A C -1.432 176.162 177.584 0.017 0.000 1.087 777 A CA -0.790 51.144 52.037 -0.171 0.000 0.750 777 A CB 2.006 20.820 19.000 -0.310 0.000 1.296 777 A HN 0.611 nan 8.150 nan 0.000 0.423 778 Q N 1.251 121.069 119.800 0.030 0.000 2.333 778 Q HA 0.454 4.801 4.340 0.013 0.000 0.267 778 Q C -0.453 175.633 176.000 0.143 0.000 1.012 778 Q CA -0.613 55.188 55.803 -0.003 0.000 0.824 778 Q CB 1.345 29.957 28.738 -0.210 0.000 1.290 778 Q HN 0.715 nan 8.270 nan 0.000 0.449 779 K N 1.816 122.279 120.400 0.106 0.000 2.219 779 K HA 0.317 4.645 4.320 0.013 0.000 0.258 779 K C -0.789 175.735 176.600 -0.126 0.000 1.008 779 K CA -0.334 55.867 56.287 -0.144 0.000 0.928 779 K CB 0.702 33.077 32.500 -0.208 0.000 0.983 779 K HN 0.493 nan 8.250 nan 0.000 0.484 780 V N 0.000 119.823 119.914 -0.152 0.000 2.409 780 V HA 0.000 4.128 4.120 0.013 0.000 0.244 780 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 780 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 780 V HN 0.000 nan 8.190 nan 0.000 0.556