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 1n7j_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 0.000 177.306 177.300 0.009 0.000 1.155 514 P CA 0.000 63.106 63.100 0.010 0.000 0.800 514 P CB 0.000 31.705 31.700 0.009 0.000 0.726 515 D N 0.178 120.582 120.400 0.006 0.000 2.256 515 D HA 0.352 5.000 4.640 0.013 0.000 0.250 515 D C 0.947 177.246 176.300 -0.001 0.000 1.093 515 D CA 0.424 54.426 54.000 0.004 0.000 0.882 515 D CB 1.614 42.415 40.800 0.003 0.000 1.185 515 D HN 0.431 nan 8.370 nan 0.000 0.437 516 S N 2.195 117.893 115.700 -0.004 0.000 2.499 516 S HA 0.087 4.565 4.470 0.013 0.000 0.225 516 S C 1.933 176.508 174.600 -0.042 0.000 1.050 516 S CA 0.409 58.597 58.200 -0.020 0.000 0.928 516 S CB 0.091 63.288 63.200 -0.005 0.000 0.803 516 S HN 0.423 nan 8.310 nan 0.000 0.506 517 A N 3.490 126.297 122.820 -0.022 0.000 1.892 517 A HA 0.025 4.353 4.320 0.013 0.000 0.218 517 A C 0.082 177.652 177.584 -0.023 0.000 1.188 517 A CA 1.877 53.902 52.037 -0.020 0.000 0.631 517 A CB -1.986 17.013 19.000 -0.002 0.000 0.822 517 A HN 0.507 nan 8.150 nan 0.000 0.447 518 P HA -0.149 nan 4.420 nan 0.000 0.213 518 P C 1.827 179.117 177.300 -0.017 0.000 1.170 518 P CA 1.908 65.002 63.100 -0.010 0.000 0.902 518 P CB -0.442 31.255 31.700 -0.005 0.000 0.789 519 G N -0.512 108.270 108.800 -0.030 0.000 2.446 519 G HA2 -0.297 3.671 3.960 0.013 0.000 0.217 519 G HA3 -0.297 3.671 3.960 0.013 0.000 0.217 519 G C 1.565 176.429 174.900 -0.061 0.000 1.168 519 G CA 0.784 45.863 45.100 -0.035 0.000 0.771 519 G HN 0.309 nan 8.290 nan 0.000 0.551 520 Q N 0.224 119.949 119.800 -0.124 0.000 2.077 520 Q HA -0.149 4.199 4.340 0.013 0.000 0.206 520 Q C 3.041 179.012 176.000 -0.048 0.000 0.989 520 Q CA 1.529 57.230 55.803 -0.170 0.000 0.853 520 Q CB -0.355 28.262 28.738 -0.201 0.000 0.907 520 Q HN 0.485 nan 8.270 nan 0.000 0.418 521 A N 1.047 123.859 122.820 -0.013 0.000 1.908 521 A HA -0.198 4.130 4.320 0.013 0.000 0.218 521 A C 2.309 179.917 177.584 0.040 0.000 1.181 521 A CA 1.769 53.823 52.037 0.028 0.000 0.627 521 A CB -0.913 18.102 19.000 0.025 0.000 0.818 521 A HN 0.440 nan 8.150 nan 0.000 0.445 522 A N -0.557 122.276 122.820 0.023 0.000 1.883 522 A HA -0.045 4.283 4.320 0.013 0.000 0.217 522 A C 2.265 179.879 177.584 0.049 0.000 1.186 522 A CA 1.979 54.033 52.037 0.029 0.000 0.624 522 A CB -1.081 17.930 19.000 0.018 0.000 0.822 522 A HN 0.429 nan 8.150 nan 0.000 0.444 523 V N -0.109 119.839 119.914 0.057 0.000 2.255 523 V HA -0.272 3.856 4.120 0.013 0.000 0.247 523 V C 3.093 179.294 176.094 0.178 0.000 1.051 523 V CA 2.111 64.485 62.300 0.123 0.000 1.018 523 V CB -1.408 30.485 31.823 0.117 0.000 0.641 523 V HN 0.639 nan 8.190 nan 0.000 0.445 524 A N -0.538 122.347 122.820 0.108 0.000 1.917 524 A HA -0.290 4.038 4.320 0.013 0.000 0.219 524 A C 2.569 180.307 177.584 0.257 0.000 1.182 524 A CA 2.557 54.713 52.037 0.200 0.000 0.633 524 A CB -0.913 18.224 19.000 0.228 0.000 0.819 524 A HN 0.516 nan 8.150 nan 0.000 0.448 525 S N -0.428 115.365 115.700 0.156 0.000 2.351 525 S HA -0.088 4.390 4.470 0.013 0.000 0.220 525 S C 2.254 176.916 174.600 0.105 0.000 1.035 525 S CA 1.903 60.175 58.200 0.119 0.000 1.031 525 S CB -0.669 62.573 63.200 0.071 0.000 0.928 525 S HN 0.988 nan 8.310 nan 0.000 0.433 526 A N 0.085 122.939 122.820 0.056 0.000 1.903 526 A HA -0.143 4.185 4.320 0.013 0.000 0.219 526 A C 1.988 179.537 177.584 -0.058 0.000 1.191 526 A CA 2.027 54.040 52.037 -0.040 0.000 0.638 526 A CB -1.385 17.538 19.000 -0.129 0.000 0.823 526 A HN 0.753 nan 8.150 nan 0.000 0.451 527 Y N -0.288 120.083 120.300 0.117 0.000 2.497 527 Y HA -0.131 4.425 4.550 0.009 0.000 0.292 527 Y C 2.424 178.451 175.900 0.212 0.000 1.137 527 Y CA 1.202 59.403 58.100 0.168 0.000 1.285 527 Y CB 0.087 38.623 38.460 0.126 0.000 0.991 527 Y HN 0.305 nan 8.280 nan 0.000 0.556 528 Q N 0.005 119.966 119.800 0.269 0.000 2.541 528 Q HA -0.067 4.281 4.340 0.013 0.000 0.215 528 Q C 1.954 178.052 176.000 0.164 0.000 0.977 528 Q CA 1.066 56.992 55.803 0.204 0.000 0.934 528 Q CB -0.188 28.639 28.738 0.147 0.000 0.988 528 Q HN 0.633 nan 8.270 nan 0.000 0.521 529 R N -0.389 120.203 120.500 0.153 0.000 2.509 529 R HA 0.152 4.500 4.340 0.013 0.000 0.300 529 R C 0.041 176.421 176.300 0.133 0.000 0.985 529 R CA -0.360 55.802 56.100 0.104 0.000 1.092 529 R CB -0.660 29.665 30.300 0.042 0.000 1.237 529 R HN 0.109 nan 8.270 nan 0.000 0.546 530 F N 2.043 122.034 119.950 0.067 0.000 2.543 530 F HA 0.273 4.807 4.527 0.012 0.000 0.375 530 F C 0.171 176.034 175.800 0.105 0.000 1.075 530 F CA -0.010 58.049 58.000 0.098 0.000 1.225 530 F CB 0.954 40.092 39.000 0.231 0.000 1.099 530 F HN 0.268 nan 8.300 nan 0.000 0.561 531 E N 8.438 128.398 120.200 -0.400 0.000 2.121 531 E HA 0.175 4.533 4.350 0.013 0.000 0.255 531 E C -1.892 174.509 176.600 -0.332 0.000 0.906 531 E CA -1.754 54.508 56.400 -0.229 0.000 0.745 531 E CB 1.209 30.834 29.700 -0.125 0.000 1.155 531 E HN 0.463 nan 8.360 nan 0.000 0.424 532 P HA -0.274 nan 4.420 nan 0.000 0.217 532 P C 1.316 178.660 177.300 0.073 0.000 1.162 532 P CA 1.154 64.301 63.100 0.078 0.000 0.901 532 P CB 0.287 32.107 31.700 0.201 0.000 0.793 533 R N -0.794 119.738 120.500 0.053 0.000 2.083 533 R HA -0.082 4.266 4.340 0.013 0.000 0.237 533 R C 2.230 178.544 176.300 0.022 0.000 1.137 533 R CA 1.887 58.020 56.100 0.056 0.000 0.951 533 R CB -1.586 28.753 30.300 0.065 0.000 0.851 533 R HN 0.173 nan 8.270 nan 0.000 0.434 534 A N 0.046 122.860 122.820 -0.011 0.000 1.902 534 A HA -0.223 4.105 4.320 0.013 0.000 0.217 534 A C 2.102 179.677 177.584 -0.016 0.000 1.181 534 A CA 1.399 53.423 52.037 -0.022 0.000 0.623 534 A CB -0.822 18.151 19.000 -0.045 0.000 0.818 534 A HN 0.435 nan 8.150 nan 0.000 0.443 535 Y N 0.532 120.735 120.300 -0.161 0.000 2.097 535 Y HA -0.203 4.356 4.550 0.016 0.000 0.282 535 Y C 1.994 177.874 175.900 -0.033 0.000 1.152 535 Y CA 1.983 60.027 58.100 -0.094 0.000 1.136 535 Y CB -0.443 37.938 38.460 -0.132 0.000 0.975 535 Y HN 0.218 nan 8.280 nan 0.000 0.498 536 L N 0.035 121.234 121.223 -0.039 0.000 2.042 536 L HA -0.263 4.085 4.340 0.013 0.000 0.210 536 L C 2.836 179.579 176.870 -0.210 0.000 1.076 536 L CA 1.837 56.534 54.840 -0.238 0.000 0.749 536 L CB -0.616 41.171 42.059 -0.454 0.000 0.893 536 L HN 0.186 nan 8.230 nan 0.000 0.432 537 R N 0.271 120.717 120.500 -0.090 0.000 2.081 537 R HA -0.154 4.194 4.340 0.013 0.000 0.235 537 R C 1.963 178.191 176.300 -0.119 0.000 1.131 537 R CA 1.682 57.758 56.100 -0.039 0.000 0.960 537 R CB -0.140 30.154 30.300 -0.010 0.000 0.856 537 R HN 0.458 nan 8.270 nan 0.000 0.436 538 N N 0.457 119.050 118.700 -0.179 0.000 2.270 538 N HA -0.083 4.665 4.740 0.013 0.000 0.181 538 N C 0.875 176.163 175.510 -0.370 0.000 1.016 538 N CA 1.011 53.929 53.050 -0.220 0.000 0.870 538 N CB -0.159 38.230 38.487 -0.164 0.000 0.979 538 N HN 0.360 nan 8.380 nan 0.000 0.431 539 N N -0.809 117.540 118.700 -0.585 0.000 2.273 539 N HA 0.072 4.819 4.740 0.013 0.000 0.192 539 N C 0.152 174.889 175.510 -1.289 0.000 1.132 539 N CA 0.227 52.703 53.050 -0.957 0.000 0.887 539 N CB 0.453 38.167 38.487 -1.288 0.000 1.048 539 N HN 0.293 nan 8.380 nan 0.000 0.490 540 Y N 0.278 120.389 120.300 -0.315 0.000 2.626 540 Y HA 0.495 5.052 4.550 0.013 0.000 0.248 540 Y C 0.653 176.568 175.900 0.025 0.000 1.147 540 Y CA -0.551 57.434 58.100 -0.191 0.000 1.219 540 Y CB 0.791 38.941 38.460 -0.517 0.000 1.279 540 Y HN -0.095 nan 8.280 nan 0.000 0.541 541 A N 0.458 123.291 122.820 0.021 0.000 2.299 541 A HA 0.722 5.050 4.320 0.013 0.000 0.332 541 A C -2.715 174.850 177.584 -0.033 0.000 1.131 541 A CA -2.037 50.031 52.037 0.052 0.000 0.844 541 A CB 0.553 19.576 19.000 0.037 0.000 1.251 541 A HN -0.124 nan 8.150 nan 0.000 0.486 542 P HA 0.111 nan 4.420 nan 0.000 0.268 542 P C -1.662 175.586 177.300 -0.086 0.000 1.208 542 P CA -0.656 62.407 63.100 -0.061 0.000 0.777 542 P CB 0.314 31.988 31.700 -0.043 0.000 0.875 543 P HA 0.011 nan 4.420 nan 0.000 0.224 543 P C 1.070 178.287 177.300 -0.139 0.000 1.157 543 P CA 1.186 64.211 63.100 -0.125 0.000 0.799 543 P CB 0.337 31.896 31.700 -0.235 0.000 0.809 544 R N -0.020 120.375 120.500 -0.175 0.000 2.120 544 R HA -0.012 4.336 4.340 0.013 0.000 0.234 544 R C 2.340 178.560 176.300 -0.134 0.000 1.123 544 R CA 1.450 57.439 56.100 -0.186 0.000 0.975 544 R CB -0.908 29.226 30.300 -0.277 0.000 0.866 544 R HN 0.240 nan 8.270 nan 0.000 0.446 545 G N 0.594 109.341 108.800 -0.087 0.000 3.088 545 G HA2 -0.122 3.846 3.960 0.013 0.000 0.212 545 G HA3 -0.122 3.846 3.960 0.013 0.000 0.212 545 G C -0.426 174.425 174.900 -0.082 0.000 1.173 545 G CA -0.289 44.821 45.100 0.017 0.000 0.779 545 G HN 0.170 nan 8.290 nan 0.000 0.540 546 D N 0.499 120.835 120.400 -0.108 0.000 2.365 546 D HA 0.235 4.883 4.640 0.013 0.000 0.237 546 D C 1.328 177.518 176.300 -0.184 0.000 1.190 546 D CA -0.409 53.519 54.000 -0.119 0.000 0.867 546 D CB 0.524 41.287 40.800 -0.062 0.000 1.050 546 D HN 0.009 nan 8.370 nan 0.000 0.491 547 L N 3.213 124.269 121.223 -0.279 0.000 2.627 547 L HA 0.106 4.454 4.340 0.013 0.000 0.232 547 L C 1.560 178.255 176.870 -0.293 0.000 1.150 547 L CA -0.355 54.229 54.840 -0.428 0.000 0.917 547 L CB -0.169 41.486 42.059 -0.674 0.000 1.104 547 L HN 0.567 nan 8.230 nan 0.000 0.445 548 C N -0.498 118.720 119.300 -0.136 0.000 2.500 548 C HA -0.037 4.431 4.460 0.013 0.000 0.279 548 C C 1.630 176.609 174.990 -0.019 0.000 1.288 548 C CA -0.044 58.946 59.018 -0.046 0.000 1.710 548 C CB -0.706 27.019 27.740 -0.024 0.000 2.052 548 C HN 0.534 nan 8.230 nan 0.000 0.488 549 N N 1.926 120.613 118.700 -0.022 0.000 2.434 549 N HA 0.004 4.752 4.740 0.013 0.000 0.268 549 N C -1.227 174.296 175.510 0.021 0.000 1.256 549 N CA -1.006 52.053 53.050 0.014 0.000 0.914 549 N CB 0.964 39.474 38.487 0.037 0.000 1.088 549 N HN 0.349 nan 8.380 nan 0.000 0.478 550 P HA -0.056 nan 4.420 nan 0.000 0.223 550 P C -0.145 177.221 177.300 0.111 0.000 1.151 550 P CA 0.921 64.072 63.100 0.084 0.000 0.787 550 P CB 0.466 32.218 31.700 0.086 0.000 0.788 551 N N 0.216 118.984 118.700 0.113 0.000 2.376 551 N HA 0.158 4.906 4.740 0.013 0.000 0.249 551 N C 0.896 176.536 175.510 0.216 0.000 1.140 551 N CA 0.139 53.292 53.050 0.171 0.000 0.870 551 N CB 0.548 39.114 38.487 0.133 0.000 1.124 551 N HN 0.157 nan 8.380 nan 0.000 0.505 552 G N -0.791 108.088 108.800 0.131 0.000 2.521 552 G HA2 0.366 4.334 3.960 0.013 0.000 0.323 552 G HA3 0.366 4.334 3.960 0.013 0.000 0.323 552 G C 1.159 175.989 174.900 -0.117 0.000 1.211 552 G CA -0.529 44.620 45.100 0.080 0.000 0.979 552 G HN -0.033 nan 8.290 nan 0.000 0.490 553 V N 0.518 120.276 119.914 -0.260 0.000 2.427 553 V HA 0.001 4.129 4.120 0.013 0.000 0.248 553 V C 2.931 178.929 176.094 -0.161 0.000 1.051 553 V CA 2.063 64.051 62.300 -0.521 0.000 1.048 553 V CB -1.375 30.261 31.823 -0.312 0.000 0.666 553 V HN 0.771 nan 8.190 nan 0.000 0.456 554 G N 1.088 109.830 108.800 -0.097 0.000 2.480 554 G HA2 -0.164 3.804 3.960 0.013 0.000 0.216 554 G HA3 -0.164 3.804 3.960 0.013 0.000 0.216 554 G C -0.094 174.790 174.900 -0.026 0.000 1.200 554 G CA 1.290 46.379 45.100 -0.019 0.000 0.782 554 G HN 0.512 nan 8.290 nan 0.000 0.554 555 P HA -0.165 nan 4.420 nan 0.000 0.215 555 P C 1.338 178.676 177.300 0.063 0.000 1.157 555 P CA 1.256 64.337 63.100 -0.032 0.000 0.874 555 P CB -0.117 31.569 31.700 -0.023 0.000 0.790 556 W N 1.043 122.252 121.300 -0.151 0.000 2.335 556 W HA -0.180 4.488 4.660 0.013 0.000 0.311 556 W C 2.170 178.602 176.519 -0.145 0.000 1.213 556 W CA 1.778 59.024 57.345 -0.164 0.000 1.274 556 W CB -0.505 28.737 29.460 -0.363 0.000 1.148 556 W HN -0.195 nan 8.180 nan 0.000 0.498 557 K N -0.158 120.323 120.400 0.134 0.000 2.009 557 K HA -0.212 4.116 4.320 0.013 0.000 0.210 557 K C 2.043 178.571 176.600 -0.121 0.000 1.049 557 K CA 2.086 58.391 56.287 0.029 0.000 0.929 557 K CB -0.864 31.825 32.500 0.315 0.000 0.714 557 K HN 0.240 nan 8.250 nan 0.000 0.440 558 L N 0.526 121.778 121.223 0.048 0.000 2.079 558 L HA -0.207 4.141 4.340 0.013 0.000 0.210 558 L C 2.739 179.557 176.870 -0.086 0.000 1.081 558 L CA 1.188 56.067 54.840 0.064 0.000 0.752 558 L CB -0.455 41.727 42.059 0.206 0.000 0.896 558 L HN 0.248 nan 8.230 nan 0.000 0.433 559 R N -0.362 120.042 120.500 -0.161 0.000 2.081 559 R HA -0.167 4.181 4.340 0.013 0.000 0.235 559 R C 2.444 178.488 176.300 -0.428 0.000 1.131 559 R CA 1.883 57.845 56.100 -0.231 0.000 0.960 559 R CB -0.345 29.827 30.300 -0.212 0.000 0.856 559 R HN 0.393 nan 8.270 nan 0.000 0.436 560 C N 0.570 119.423 119.300 -0.745 0.000 2.432 560 C HA -0.067 4.401 4.460 0.013 0.000 0.277 560 C C 2.654 177.056 174.990 -0.980 0.000 1.249 560 C CA 0.565 58.883 59.018 -1.167 0.000 1.725 560 C CB -0.923 25.583 27.740 -2.056 0.000 2.028 560 C HN 0.485 nan 8.230 nan 0.000 0.477 561 L N 1.025 121.854 121.223 -0.657 0.000 1.994 561 L HA -0.154 4.194 4.340 0.013 0.000 0.208 561 L C 2.897 179.717 176.870 -0.083 0.000 1.071 561 L CA 1.741 56.416 54.840 -0.274 0.000 0.745 561 L CB -0.910 41.127 42.059 -0.037 0.000 0.892 561 L HN 0.342 nan 8.230 nan 0.000 0.431 562 A N -0.349 122.429 122.820 -0.069 0.000 1.851 562 A HA -0.293 4.035 4.320 0.013 0.000 0.216 562 A C 2.214 179.760 177.584 -0.063 0.000 1.195 562 A CA 1.919 53.957 52.037 0.001 0.000 0.622 562 A CB -0.772 18.212 19.000 -0.026 0.000 0.831 562 A HN 0.490 nan 8.150 nan 0.000 0.444 563 Q N -1.041 118.666 119.800 -0.154 0.000 2.133 563 Q HA -0.190 4.158 4.340 0.013 0.000 0.208 563 Q C 2.239 178.112 176.000 -0.212 0.000 0.991 563 Q CA 2.124 57.834 55.803 -0.155 0.000 0.867 563 Q CB -0.565 28.068 28.738 -0.176 0.000 0.911 563 Q HN 0.732 nan 8.270 nan 0.000 0.417 564 T N 0.494 114.839 114.554 -0.349 0.000 2.701 564 T HA -0.112 4.246 4.350 0.013 0.000 0.263 564 T C 1.450 175.743 174.700 -0.679 0.000 1.040 564 T CA 1.192 62.916 62.100 -0.628 0.000 1.147 564 T CB -0.389 68.001 68.868 -0.796 0.000 0.865 564 T HN 0.215 nan 8.240 nan 0.000 0.426 565 F N 1.535 121.229 119.950 -0.427 0.000 2.269 565 F HA 0.062 4.596 4.527 0.013 0.000 0.301 565 F C 2.591 178.192 175.800 -0.331 0.000 1.082 565 F CA 0.483 58.177 58.000 -0.510 0.000 1.360 565 F CB -0.429 38.215 39.000 -0.592 0.000 1.041 565 F HN 0.128 nan 8.300 nan 0.000 0.512 566 A N -0.015 122.789 122.820 -0.026 0.000 2.070 566 A HA -0.190 4.138 4.320 0.013 0.000 0.220 566 A C 2.181 179.759 177.584 -0.011 0.000 1.159 566 A CA 1.891 53.939 52.037 0.018 0.000 0.656 566 A CB -1.335 17.665 19.000 0.000 0.000 0.800 566 A HN 0.407 nan 8.150 nan 0.000 0.453 567 T N -3.843 110.661 114.554 -0.084 0.000 3.113 567 T HA 0.303 4.661 4.350 0.013 0.000 0.263 567 T C 1.571 176.265 174.700 -0.011 0.000 1.143 567 T CA 1.102 63.180 62.100 -0.037 0.000 1.090 567 T CB -0.473 68.374 68.868 -0.036 0.000 0.922 567 T HN 1.608 nan 8.240 nan 0.000 0.521 568 G N 1.584 110.371 108.800 -0.023 0.000 2.205 568 G HA2 -0.342 3.626 3.960 0.013 0.000 0.269 568 G HA3 -0.342 3.626 3.960 0.013 0.000 0.269 568 G C 0.706 175.608 174.900 0.005 0.000 0.977 568 G CA 0.649 45.765 45.100 0.027 0.000 0.652 568 G HN 0.622 nan 8.290 nan 0.000 0.539 569 E N -0.857 119.321 120.200 -0.037 0.000 2.358 569 E HA 0.145 4.503 4.350 0.013 0.000 0.195 569 E C 0.568 177.087 176.600 -0.135 0.000 1.010 569 E CA 0.610 57.016 56.400 0.010 0.000 0.856 569 E CB 0.391 30.200 29.700 0.182 0.000 0.795 569 E HN 0.385 nan 8.360 nan 0.000 0.504 570 V N 2.225 121.990 119.914 -0.248 0.000 2.294 570 V HA 0.187 4.315 4.120 0.013 0.000 0.272 570 V C -0.130 176.049 176.094 0.142 0.000 1.027 570 V CA -0.355 61.845 62.300 -0.166 0.000 0.823 570 V CB 0.825 32.430 31.823 -0.363 0.000 1.030 570 V HN 0.116 nan 8.190 nan 0.000 0.457 571 S N 2.788 118.604 115.700 0.194 0.000 2.752 571 S HA 1.036 5.514 4.470 0.013 0.000 0.284 571 S C -0.155 174.449 174.600 0.007 0.000 1.189 571 S CA -0.225 57.918 58.200 -0.095 0.000 0.835 571 S CB 2.204 65.367 63.200 -0.062 0.000 1.192 571 S HN 1.556 nan 8.310 nan 0.000 0.506 572 G N -0.491 108.171 108.800 -0.229 0.000 2.302 572 G HA2 0.486 4.454 3.960 0.013 0.000 0.264 572 G HA3 0.486 4.454 3.960 0.013 0.000 0.264 572 G C 0.056 174.958 174.900 0.002 0.000 1.335 572 G CA 0.616 45.738 45.100 0.036 0.000 0.982 572 G HN 1.276 nan 8.290 nan 0.000 0.473 573 R N -1.277 119.324 120.500 0.169 0.000 2.142 573 R HA 0.663 5.011 4.340 0.013 0.000 0.204 573 R C 1.372 177.849 176.300 0.294 0.000 1.059 573 R CA 2.205 58.401 56.100 0.160 0.000 1.055 573 R CB -0.572 29.785 30.300 0.094 0.000 0.976 573 R HN 1.124 nan 8.270 nan 0.000 0.483 574 T N 0.910 115.642 114.554 0.298 0.000 2.829 574 T HA 0.658 5.016 4.350 0.013 0.000 0.282 574 T C -0.912 173.843 174.700 0.091 0.000 0.990 574 T CA -0.270 61.948 62.100 0.197 0.000 1.028 574 T CB 1.100 70.028 68.868 0.101 0.000 0.951 574 T HN 0.359 nan 8.240 nan 0.000 0.460 575 L N 3.876 125.057 121.223 -0.070 0.000 2.445 575 L HA 0.742 5.090 4.340 0.013 0.000 0.262 575 L C -1.781 174.986 176.870 -0.172 0.000 0.974 575 L CA -0.816 53.828 54.840 -0.326 0.000 0.822 575 L CB 1.469 43.073 42.059 -0.758 0.000 1.339 575 L HN 0.638 nan 8.230 nan 0.000 0.409 576 I N 2.988 123.462 120.570 -0.160 0.000 2.498 576 I HA 0.334 4.512 4.170 0.013 0.000 0.290 576 I C -1.344 174.700 176.117 -0.121 0.000 1.032 576 I CA -0.564 60.672 61.300 -0.108 0.000 1.073 576 I CB 2.022 39.979 38.000 -0.071 0.000 1.251 576 I HN 0.545 nan 8.210 nan 0.000 0.426 577 D N 7.186 127.517 120.400 -0.114 0.000 2.412 577 D HA 0.296 4.944 4.640 0.013 0.000 0.224 577 D C -0.422 175.813 176.300 -0.108 0.000 1.093 577 D CA -0.372 53.552 54.000 -0.126 0.000 0.850 577 D CB 0.806 41.517 40.800 -0.147 0.000 1.046 577 D HN 0.125 nan 8.370 nan 0.000 0.507 578 I N 3.359 123.865 120.570 -0.105 0.000 2.452 578 I HA 0.253 4.431 4.170 0.013 0.000 0.287 578 I C 1.541 177.596 176.117 -0.103 0.000 1.079 578 I CA -0.105 61.136 61.300 -0.098 0.000 1.387 578 I CB 0.202 38.143 38.000 -0.099 0.000 1.404 578 I HN 0.762 nan 8.210 nan 0.000 0.522 579 G N 4.763 113.503 108.800 -0.099 0.000 2.333 579 G HA2 -0.273 3.695 3.960 0.013 0.000 0.296 579 G HA3 -0.273 3.695 3.960 0.013 0.000 0.296 579 G C 1.004 175.848 174.900 -0.094 0.000 1.059 579 G CA 0.486 45.521 45.100 -0.108 0.000 1.050 579 G HN 0.634 nan 8.290 nan 0.000 0.508 580 S N -0.344 115.299 115.700 -0.095 0.000 2.392 580 S HA 0.156 4.634 4.470 0.013 0.000 0.232 580 S C 2.504 177.064 174.600 -0.067 0.000 1.041 580 S CA 1.739 59.877 58.200 -0.104 0.000 1.026 580 S CB -0.478 62.657 63.200 -0.109 0.000 0.845 580 S HN 2.500 nan 8.310 nan 0.000 0.465 581 G N 1.636 110.400 108.800 -0.061 0.000 2.552 581 G HA2 -0.247 3.721 3.960 0.013 0.000 0.265 581 G HA3 -0.247 3.721 3.960 0.013 0.000 0.265 581 G C -2.543 172.387 174.900 0.049 0.000 1.234 581 G CA 0.040 45.122 45.100 -0.030 0.000 0.944 581 G HN 0.349 nan 8.290 nan 0.000 0.568 582 P HA 0.242 nan 4.420 nan 0.000 0.262 582 P C 0.352 177.749 177.300 0.162 0.000 1.651 582 P CA 1.001 64.206 63.100 0.175 0.000 1.119 582 P CB 0.157 32.010 31.700 0.254 0.000 1.552 583 T N -4.203 110.360 114.554 0.016 0.000 2.950 583 T HA 0.497 4.855 4.350 0.013 0.000 0.288 583 T C 0.585 174.859 174.700 -0.709 0.000 1.035 583 T CA -0.602 61.335 62.100 -0.271 0.000 1.028 583 T CB 2.067 70.801 68.868 -0.224 0.000 1.109 583 T HN -0.232 nan 8.240 nan 0.000 0.514 584 V N 0.728 119.769 119.914 -1.455 0.000 3.368 584 V HA 0.085 4.213 4.120 0.013 0.000 0.255 584 V C 1.761 177.211 176.094 -1.073 0.000 1.466 584 V CA 0.259 61.779 62.300 -1.300 0.000 1.095 584 V CB -0.656 30.106 31.823 -1.768 0.000 0.899 584 V HN 0.984 nan 8.190 nan 0.000 0.440 585 Y N 2.168 121.702 120.300 -1.277 0.000 2.271 585 Y HA -0.360 4.198 4.550 0.013 0.000 0.284 585 Y C 1.919 177.637 175.900 -0.304 0.000 1.189 585 Y CA 2.094 59.828 58.100 -0.610 0.000 1.229 585 Y CB -0.845 37.314 38.460 -0.501 0.000 0.973 585 Y HN 0.444 nan 8.280 nan 0.000 0.537 586 Q N 0.759 119.804 119.800 -1.258 0.000 2.488 586 Q HA 0.133 4.481 4.340 0.013 0.000 0.211 586 Q C 1.390 177.151 176.000 -0.398 0.000 0.967 586 Q CA 1.248 56.555 55.803 -0.827 0.000 0.926 586 Q CB -0.172 28.059 28.738 -0.844 0.000 0.992 586 Q HN 0.630 nan 8.270 nan 0.000 0.506 587 L N -1.062 119.933 121.223 -0.382 0.000 2.731 587 L HA 0.124 4.472 4.340 0.013 0.000 0.240 587 L C 0.891 177.646 176.870 -0.193 0.000 1.120 587 L CA -0.252 54.436 54.840 -0.253 0.000 0.913 587 L CB 0.116 42.026 42.059 -0.250 0.000 1.213 587 L HN 0.170 nan 8.230 nan 0.000 0.515 588 L N 0.194 121.316 121.223 -0.168 0.000 1.997 588 L HA -0.260 4.088 4.340 0.013 0.000 0.216 588 L C 2.554 179.384 176.870 -0.067 0.000 1.074 588 L CA 1.960 56.760 54.840 -0.066 0.000 0.763 588 L CB -1.100 40.968 42.059 0.016 0.000 0.890 588 L HN 0.160 nan 8.230 nan 0.000 0.434 589 S N -1.247 114.398 115.700 -0.091 0.000 2.425 589 S HA 0.037 4.515 4.470 0.013 0.000 0.225 589 S C 2.039 176.345 174.600 -0.491 0.000 1.024 589 S CA 0.695 58.813 58.200 -0.135 0.000 0.951 589 S CB -0.197 63.009 63.200 0.011 0.000 0.796 589 S HN 0.481 nan 8.310 nan 0.000 0.498 590 A N 0.554 122.906 122.820 -0.780 0.000 2.019 590 A HA -0.157 4.171 4.320 0.013 0.000 0.219 590 A C 2.319 179.693 177.584 -0.350 0.000 1.164 590 A CA 1.360 52.652 52.037 -1.242 0.000 0.644 590 A CB -1.406 17.266 19.000 -0.546 0.000 0.805 590 A HN 0.606 nan 8.150 nan 0.000 0.449 591 C N 0.722 119.901 119.300 -0.202 0.000 2.349 591 C HA -0.189 4.279 4.460 0.013 0.000 0.274 591 C C 2.745 177.707 174.990 -0.048 0.000 1.178 591 C CA 2.040 61.019 59.018 -0.066 0.000 1.769 591 C CB -1.234 26.477 27.740 -0.048 0.000 2.047 591 C HN 0.753 nan 8.230 nan 0.000 0.448 592 S N -1.500 114.138 115.700 -0.102 0.000 2.871 592 S HA 0.157 4.635 4.470 0.013 0.000 0.254 592 S C 0.665 174.985 174.600 -0.468 0.000 1.088 592 S CA 0.209 58.275 58.200 -0.223 0.000 1.166 592 S CB -0.816 62.235 63.200 -0.249 0.000 0.826 592 S HN 0.867 nan 8.310 nan 0.000 0.471 593 H N -0.806 118.132 119.070 -0.218 0.000 3.950 593 H HA 0.284 4.848 4.556 0.013 0.000 0.262 593 H C -1.102 173.774 175.328 -0.753 0.000 1.115 593 H CA -0.139 55.662 56.048 -0.411 0.000 1.171 593 H CB 0.533 30.053 29.762 -0.403 0.000 1.477 593 H HN 0.460 nan 8.280 nan 0.000 0.729 594 F N 1.602 121.561 119.950 0.015 0.000 2.499 594 F HA 0.251 4.787 4.527 0.014 0.000 0.333 594 F C 1.125 176.921 175.800 -0.007 0.000 1.138 594 F CA -0.609 57.400 58.000 0.015 0.000 0.945 594 F CB 1.896 40.907 39.000 0.018 0.000 1.181 594 F HN -0.132 nan 8.300 nan 0.000 0.435 595 E N 0.316 120.566 120.200 0.085 0.000 2.118 595 E HA -0.175 4.183 4.350 0.013 0.000 0.195 595 E C 0.188 176.836 176.600 0.079 0.000 0.992 595 E CA 1.149 57.582 56.400 0.054 0.000 0.804 595 E CB 0.179 29.895 29.700 0.027 0.000 0.741 595 E HN 0.321 nan 8.360 nan 0.000 0.458 596 D N 0.228 120.698 120.400 0.117 0.000 2.453 596 D HA 0.241 4.889 4.640 0.013 0.000 0.238 596 D C -1.083 175.270 176.300 0.089 0.000 1.088 596 D CA -0.350 53.703 54.000 0.087 0.000 0.854 596 D CB 0.602 41.445 40.800 0.071 0.000 1.076 596 D HN -0.052 nan 8.370 nan 0.000 0.533 597 I N 2.315 122.918 120.570 0.056 0.000 2.412 597 I HA 0.242 4.420 4.170 0.013 0.000 0.296 597 I C 0.168 176.282 176.117 -0.004 0.000 0.987 597 I CA -0.508 60.801 61.300 0.015 0.000 1.180 597 I CB 2.122 40.128 38.000 0.010 0.000 1.340 597 I HN 0.140 nan 8.210 nan 0.000 0.455 598 T N 7.158 121.693 114.554 -0.031 0.000 2.791 598 T HA 0.501 4.859 4.350 0.013 0.000 0.288 598 T C -0.114 174.558 174.700 -0.047 0.000 0.999 598 T CA -0.502 61.581 62.100 -0.028 0.000 0.952 598 T CB 0.890 69.742 68.868 -0.026 0.000 0.938 598 T HN 0.380 nan 8.240 nan 0.000 0.444 599 M N 2.929 122.506 119.600 -0.039 0.000 2.409 599 M HA 0.577 5.065 4.480 0.013 0.000 0.329 599 M C 0.457 176.730 176.300 -0.045 0.000 1.180 599 M CA -0.529 54.738 55.300 -0.056 0.000 1.053 599 M CB 1.696 34.264 32.600 -0.053 0.000 1.586 599 M HN 0.752 nan 8.290 nan 0.000 0.461 600 T N -1.412 113.109 114.554 -0.056 0.000 2.821 600 T HA 0.749 5.107 4.350 0.013 0.000 0.306 600 T C -1.648 173.022 174.700 -0.051 0.000 1.313 600 T CA -0.882 61.191 62.100 -0.045 0.000 1.012 600 T CB 2.547 71.388 68.868 -0.045 0.000 1.298 600 T HN 0.737 nan 8.240 nan 0.000 0.502 601 D N -1.168 119.210 120.400 -0.037 0.000 2.766 601 D HA 0.344 4.992 4.640 0.013 0.000 0.244 601 D C -0.282 176.020 176.300 0.004 0.000 1.198 601 D CA -0.625 53.353 54.000 -0.036 0.000 0.739 601 D CB 1.179 41.946 40.800 -0.054 0.000 1.379 601 D HN 0.403 nan 8.370 nan 0.000 0.437 602 F N 1.899 121.749 119.950 -0.168 0.000 2.098 602 F HA 0.328 4.861 4.527 0.011 0.000 0.294 602 F C 0.302 176.040 175.800 -0.103 0.000 1.107 602 F CA 0.973 58.885 58.000 -0.146 0.000 1.234 602 F CB 0.095 38.964 39.000 -0.219 0.000 1.002 602 F HN 0.315 nan 8.300 nan 0.000 0.472 603 L N 1.482 122.663 121.223 -0.069 0.000 2.331 603 L HA 0.132 4.480 4.340 0.013 0.000 0.278 603 L C 1.433 178.263 176.870 -0.067 0.000 1.106 603 L CA -0.054 54.726 54.840 -0.099 0.000 0.824 603 L CB 1.184 43.255 42.059 0.020 0.000 1.142 603 L HN 0.251 nan 8.230 nan 0.000 0.443 604 E N 2.221 122.378 120.200 -0.072 0.000 2.285 604 E HA -0.116 4.242 4.350 0.013 0.000 0.194 604 E C 1.401 178.017 176.600 0.026 0.000 0.997 604 E CA 0.839 57.221 56.400 -0.031 0.000 0.845 604 E CB -0.013 29.661 29.700 -0.043 0.000 0.782 604 E HN 0.541 nan 8.360 nan 0.000 0.491 605 V N -1.078 118.870 119.914 0.058 0.000 2.913 605 V HA -0.105 4.023 4.120 0.013 0.000 0.260 605 V C 1.594 177.766 176.094 0.130 0.000 1.098 605 V CA 1.527 63.889 62.300 0.102 0.000 1.121 605 V CB -0.573 31.335 31.823 0.141 0.000 0.714 605 V HN 0.169 nan 8.190 nan 0.000 0.487 606 N N 0.891 119.661 118.700 0.116 0.000 2.368 606 N HA 0.073 4.821 4.740 0.013 0.000 0.178 606 N C 1.995 177.556 175.510 0.085 0.000 1.021 606 N CA 1.002 54.125 53.050 0.121 0.000 0.875 606 N CB -0.214 38.318 38.487 0.075 0.000 1.020 606 N HN 0.473 nan 8.380 nan 0.000 0.433 607 R N 0.978 121.508 120.500 0.050 0.000 2.127 607 R HA -0.054 4.294 4.340 0.013 0.000 0.238 607 R C 1.899 178.241 176.300 0.070 0.000 1.134 607 R CA 1.047 57.173 56.100 0.042 0.000 0.975 607 R CB -0.075 30.234 30.300 0.015 0.000 0.865 607 R HN 0.427 nan 8.270 nan 0.000 0.447 608 Q N -0.038 119.809 119.800 0.078 0.000 2.083 608 Q HA -0.158 4.190 4.340 0.013 0.000 0.198 608 Q C 1.887 177.963 176.000 0.127 0.000 0.969 608 Q CA 0.940 56.798 55.803 0.091 0.000 0.838 608 Q CB 0.036 28.823 28.738 0.082 0.000 0.900 608 Q HN 0.137 nan 8.270 nan 0.000 0.436 609 E N 1.244 121.530 120.200 0.144 0.000 2.153 609 E HA -0.139 4.219 4.350 0.013 0.000 0.194 609 E C 1.745 178.481 176.600 0.227 0.000 0.988 609 E CA 0.981 57.492 56.400 0.186 0.000 0.811 609 E CB -0.180 29.636 29.700 0.193 0.000 0.746 609 E HN 0.285 nan 8.360 nan 0.000 0.466 610 L N -0.884 120.451 121.223 0.186 0.000 2.072 610 L HA -0.006 4.342 4.340 0.013 0.000 0.205 610 L C 2.444 179.461 176.870 0.246 0.000 1.079 610 L CA 1.107 56.071 54.840 0.206 0.000 0.752 610 L CB -0.754 41.375 42.059 0.117 0.000 0.906 610 L HN 0.299 nan 8.230 nan 0.000 0.436 611 G N -0.238 108.665 108.800 0.170 0.000 2.475 611 G HA2 -0.260 3.708 3.960 0.013 0.000 0.220 611 G HA3 -0.260 3.708 3.960 0.013 0.000 0.220 611 G C 1.754 176.748 174.900 0.158 0.000 1.125 611 G CA 0.537 45.722 45.100 0.142 0.000 0.755 611 G HN 0.279 nan 8.290 nan 0.000 0.565 612 R N -1.314 119.300 120.500 0.191 0.000 2.075 612 R HA -0.079 4.269 4.340 0.013 0.000 0.232 612 R C 2.283 178.725 176.300 0.237 0.000 1.126 612 R CA 1.251 57.463 56.100 0.187 0.000 0.963 612 R CB -0.405 30.014 30.300 0.199 0.000 0.858 612 R HN 0.536 nan 8.270 nan 0.000 0.435 613 W N 1.050 122.440 121.300 0.151 0.000 2.402 613 W HA -0.140 4.528 4.660 0.012 0.000 0.286 613 W C 1.523 178.117 176.519 0.124 0.000 1.221 613 W CA 0.855 58.306 57.345 0.177 0.000 1.257 613 W CB -0.104 29.502 29.460 0.243 0.000 1.120 613 W HN -0.033 nan 8.180 nan 0.000 0.551 614 L N 0.558 121.902 121.223 0.202 0.000 2.056 614 L HA -0.188 4.160 4.340 0.013 0.000 0.207 614 L C 2.315 179.129 176.870 -0.093 0.000 1.078 614 L CA 1.960 56.809 54.840 0.015 0.000 0.749 614 L CB -1.342 40.791 42.059 0.123 0.000 0.901 614 L HN 0.097 nan 8.230 nan 0.000 0.433 615 Q N -0.562 119.223 119.800 -0.026 0.000 2.482 615 Q HA -0.090 4.258 4.340 0.013 0.000 0.209 615 Q C 0.109 176.065 176.000 -0.073 0.000 0.961 615 Q CA 0.203 55.984 55.803 -0.036 0.000 0.945 615 Q CB -0.023 28.718 28.738 0.006 0.000 1.012 615 Q HN 0.384 nan 8.270 nan 0.000 0.515 616 E N 1.337 121.451 120.200 -0.144 0.000 2.360 616 E HA -0.217 4.141 4.350 0.013 0.000 0.238 616 E C -1.147 175.423 176.600 -0.050 0.000 1.186 616 E CA 0.031 56.331 56.400 -0.166 0.000 0.719 616 E CB -0.638 28.956 29.700 -0.175 0.000 1.236 616 E HN 0.458 nan 8.360 nan 0.000 0.386 617 E N -0.634 119.567 120.200 0.003 0.000 2.349 617 E HA 0.102 4.460 4.350 0.013 0.000 0.262 617 E C -1.616 175.015 176.600 0.052 0.000 1.088 617 E CA -1.454 54.965 56.400 0.033 0.000 0.899 617 E CB 0.607 30.339 29.700 0.053 0.000 1.044 617 E HN 0.077 nan 8.360 nan 0.000 0.420 618 P HA -0.095 nan 4.420 nan 0.000 0.217 618 P C 1.279 178.612 177.300 0.054 0.000 1.151 618 P CA 1.016 64.142 63.100 0.043 0.000 0.828 618 P CB 0.125 31.843 31.700 0.030 0.000 0.788 619 G N 0.419 109.257 108.800 0.063 0.000 2.442 619 G HA2 -0.164 3.804 3.960 0.013 0.000 0.219 619 G HA3 -0.164 3.804 3.960 0.013 0.000 0.219 619 G C 0.750 175.716 174.900 0.111 0.000 1.141 619 G CA 0.602 45.746 45.100 0.074 0.000 0.763 619 G HN 0.498 nan 8.290 nan 0.000 0.554 620 A N -0.295 122.616 122.820 0.152 0.000 2.583 620 A HA 0.315 4.643 4.320 0.013 0.000 0.231 620 A C -0.038 177.694 177.584 0.246 0.000 1.065 620 A CA -0.405 51.783 52.037 0.253 0.000 0.760 620 A CB -0.098 19.093 19.000 0.318 0.000 1.001 620 A HN 0.390 nan 8.150 nan 0.000 0.509 621 F N 1.743 121.785 119.950 0.155 0.000 2.538 621 F HA 0.218 4.753 4.527 0.014 0.000 0.371 621 F C 0.727 176.507 175.800 -0.034 0.000 1.087 621 F CA -0.008 57.961 58.000 -0.052 0.000 1.250 621 F CB 0.327 39.181 39.000 -0.243 0.000 1.110 621 F HN 0.677 nan 8.300 nan 0.000 0.570 622 N N 5.660 123.922 118.700 -0.730 0.000 2.406 622 N HA 0.061 4.809 4.740 0.013 0.000 0.251 622 N C -0.639 174.598 175.510 -0.454 0.000 1.069 622 N CA -0.274 52.553 53.050 -0.371 0.000 0.947 622 N CB 0.185 38.470 38.487 -0.336 0.000 1.111 622 N HN 0.655 nan 8.380 nan 0.000 0.497 623 W N 2.129 123.478 121.300 0.080 0.000 3.330 623 W HA 0.142 4.809 4.660 0.012 0.000 0.348 623 W C 1.999 178.572 176.519 0.089 0.000 1.205 623 W CA -0.246 57.197 57.345 0.164 0.000 1.841 623 W CB -0.114 29.395 29.460 0.082 0.000 1.084 623 W HN 0.666 nan 8.180 nan 0.000 0.665 624 S N 0.298 116.006 115.700 0.014 0.000 2.380 624 S HA -0.325 4.153 4.470 0.013 0.000 0.229 624 S C 1.899 176.324 174.600 -0.292 0.000 1.043 624 S CA 1.395 59.322 58.200 -0.456 0.000 1.038 624 S CB -0.425 62.225 63.200 -0.917 0.000 0.872 624 S HN 0.090 nan 8.310 nan 0.000 0.456 625 M N 0.571 120.100 119.600 -0.120 0.000 2.108 625 M HA -0.018 4.470 4.480 0.013 0.000 0.261 625 M C 2.104 178.379 176.300 -0.042 0.000 1.066 625 M CA 1.409 56.644 55.300 -0.108 0.000 1.107 625 M CB -1.747 30.770 32.600 -0.138 0.000 1.356 625 M HN 0.387 nan 8.290 nan 0.000 0.406 626 Y N 0.285 120.674 120.300 0.149 0.000 2.133 626 Y HA -0.128 4.430 4.550 0.014 0.000 0.287 626 Y C 2.797 178.818 175.900 0.202 0.000 1.134 626 Y CA 1.730 59.968 58.100 0.230 0.000 1.133 626 Y CB -1.000 37.686 38.460 0.377 0.000 0.987 626 Y HN 0.224 nan 8.280 nan 0.000 0.502 627 S N -0.296 115.604 115.700 0.333 0.000 2.365 627 S HA -0.280 4.198 4.470 0.013 0.000 0.225 627 S C 2.029 176.786 174.600 0.262 0.000 1.039 627 S CA 1.483 59.859 58.200 0.294 0.000 1.033 627 S CB -0.375 63.045 63.200 0.367 0.000 0.887 627 S HN 0.401 nan 8.310 nan 0.000 0.447 628 Q N 0.755 120.654 119.800 0.165 0.000 2.002 628 Q HA -0.180 4.168 4.340 0.013 0.000 0.204 628 Q C 2.040 178.129 176.000 0.147 0.000 0.988 628 Q CA 1.906 57.820 55.803 0.184 0.000 0.843 628 Q CB -0.768 28.006 28.738 0.059 0.000 0.908 628 Q HN 0.686 nan 8.270 nan 0.000 0.420 629 H N 0.035 119.127 119.070 0.037 0.000 2.390 629 H HA -0.116 4.448 4.556 0.013 0.000 0.298 629 H C 1.718 177.076 175.328 0.050 0.000 1.106 629 H CA 2.105 58.163 56.048 0.017 0.000 1.297 629 H CB -0.065 29.667 29.762 -0.050 0.000 1.375 629 H HN 0.343 nan 8.280 nan 0.000 0.509 630 A N -0.678 122.232 122.820 0.149 0.000 1.902 630 A HA -0.183 4.145 4.320 0.013 0.000 0.217 630 A C 2.682 180.292 177.584 0.044 0.000 1.181 630 A CA 1.486 53.585 52.037 0.102 0.000 0.623 630 A CB -1.104 17.982 19.000 0.143 0.000 0.818 630 A HN 0.626 nan 8.150 nan 0.000 0.443 631 C N -1.069 118.275 119.300 0.074 0.000 2.435 631 C HA 0.025 4.493 4.460 0.013 0.000 0.279 631 C C 2.515 177.507 174.990 0.002 0.000 1.321 631 C CA 0.782 59.835 59.018 0.058 0.000 1.752 631 C CB -1.436 26.374 27.740 0.116 0.000 1.959 631 C HN 0.677 nan 8.230 nan 0.000 0.500 632 L N 0.483 121.676 121.223 -0.049 0.000 1.994 632 L HA -0.121 4.227 4.340 0.013 0.000 0.208 632 L C 2.458 179.250 176.870 -0.130 0.000 1.071 632 L CA 1.621 56.393 54.840 -0.114 0.000 0.745 632 L CB -0.371 41.541 42.059 -0.245 0.000 0.892 632 L HN 0.220 nan 8.230 nan 0.000 0.431 633 I N 0.146 120.609 120.570 -0.178 0.000 2.226 633 I HA -0.282 3.896 4.170 0.013 0.000 0.245 633 I C 2.376 178.461 176.117 -0.054 0.000 1.100 633 I CA 1.474 62.701 61.300 -0.122 0.000 1.374 633 I CB -1.206 36.730 38.000 -0.107 0.000 1.057 633 I HN 0.369 nan 8.210 nan 0.000 0.413 634 E N 0.486 120.669 120.200 -0.027 0.000 2.265 634 E HA -0.074 4.284 4.350 0.013 0.000 0.196 634 E C 1.382 177.978 176.600 -0.007 0.000 0.996 634 E CA 0.627 57.025 56.400 -0.003 0.000 0.832 634 E CB -0.218 29.491 29.700 0.014 0.000 0.756 634 E HN 0.614 nan 8.360 nan 0.000 0.491 635 G N 1.768 110.558 108.800 -0.016 0.000 2.283 635 G HA2 -0.315 3.653 3.960 0.013 0.000 0.280 635 G HA3 -0.315 3.653 3.960 0.013 0.000 0.280 635 G C 0.629 175.524 174.900 -0.008 0.000 1.029 635 G CA 0.721 45.813 45.100 -0.014 0.000 0.840 635 G HN 0.178 nan 8.290 nan 0.000 0.505 636 K N -0.164 120.232 120.400 -0.007 0.000 2.358 636 K HA 0.325 4.653 4.320 0.013 0.000 0.197 636 K C 1.732 178.326 176.600 -0.009 0.000 1.025 636 K CA 0.356 56.637 56.287 -0.010 0.000 1.104 636 K CB 0.619 33.110 32.500 -0.015 0.000 0.855 636 K HN 1.363 nan 8.250 nan 0.000 0.531 637 G N 2.870 111.667 108.800 -0.004 0.000 2.198 637 G HA2 -0.321 3.647 3.960 0.013 0.000 0.260 637 G HA3 -0.321 3.647 3.960 0.013 0.000 0.260 637 G C -0.077 174.822 174.900 -0.001 0.000 1.025 637 G CA 0.648 45.747 45.100 -0.002 0.000 0.769 637 G HN 0.492 nan 8.290 nan 0.000 0.507 638 E N -0.170 120.033 120.200 0.004 0.000 2.373 638 E HA 0.450 4.808 4.350 0.013 0.000 0.263 638 E C 1.243 177.854 176.600 0.019 0.000 1.073 638 E CA -0.278 56.124 56.400 0.003 0.000 0.894 638 E CB 0.438 30.143 29.700 0.009 0.000 1.008 638 E HN 0.692 nan 8.360 nan 0.000 0.420 639 C N 4.431 123.723 119.300 -0.013 0.000 2.370 639 C HA 0.396 4.864 4.460 0.013 0.000 0.354 639 C C 1.751 176.741 174.990 0.001 0.000 1.218 639 C CA -0.844 58.147 59.018 -0.044 0.000 2.154 639 C CB -0.337 27.305 27.740 -0.164 0.000 2.391 639 C HN 1.081 nan 8.230 nan 0.000 0.540 640 W N 2.933 124.266 121.300 0.054 0.000 2.342 640 W HA -0.148 4.520 4.660 0.013 0.000 0.297 640 W C 1.664 178.239 176.519 0.093 0.000 1.213 640 W CA 1.687 59.084 57.345 0.086 0.000 1.251 640 W CB -1.000 28.527 29.460 0.111 0.000 1.136 640 W HN 0.856 nan 8.180 nan 0.000 0.526 641 Q N 0.661 120.057 119.800 -0.675 0.000 2.226 641 Q HA -0.173 4.175 4.340 0.013 0.000 0.204 641 Q C 1.178 177.071 176.000 -0.179 0.000 0.975 641 Q CA 1.688 57.123 55.803 -0.613 0.000 0.866 641 Q CB -0.706 27.425 28.738 -1.011 0.000 0.915 641 Q HN 0.240 nan 8.270 nan 0.000 0.440 642 D N 1.418 121.736 120.400 -0.136 0.000 2.137 642 D HA -0.073 4.575 4.640 0.013 0.000 0.202 642 D C 1.809 178.120 176.300 0.018 0.000 0.970 642 D CA 1.229 55.192 54.000 -0.061 0.000 0.837 642 D CB -0.011 40.749 40.800 -0.066 0.000 0.981 642 D HN 0.283 nan 8.370 nan 0.000 0.475 643 K N 1.112 121.558 120.400 0.077 0.000 2.032 643 K HA -0.142 4.186 4.320 0.013 0.000 0.209 643 K C 1.720 178.428 176.600 0.180 0.000 1.048 643 K CA 1.328 57.688 56.287 0.122 0.000 0.927 643 K CB 0.047 32.648 32.500 0.168 0.000 0.712 643 K HN 0.063 nan 8.250 nan 0.000 0.441 644 E N 0.023 120.389 120.200 0.276 0.000 2.153 644 E HA -0.193 4.165 4.350 0.013 0.000 0.194 644 E C 2.202 178.910 176.600 0.180 0.000 0.988 644 E CA 0.716 57.339 56.400 0.371 0.000 0.811 644 E CB -0.053 29.946 29.700 0.498 0.000 0.746 644 E HN 0.302 nan 8.360 nan 0.000 0.466 645 R N 1.005 121.553 120.500 0.081 0.000 2.092 645 R HA -0.137 4.211 4.340 0.013 0.000 0.231 645 R C 2.341 178.654 176.300 0.022 0.000 1.119 645 R CA 1.196 57.299 56.100 0.005 0.000 0.970 645 R CB -0.004 30.281 30.300 -0.024 0.000 0.864 645 R HN 0.172 nan 8.270 nan 0.000 0.440 646 Q N 0.244 120.070 119.800 0.044 0.000 2.119 646 Q HA -0.167 4.181 4.340 0.013 0.000 0.201 646 Q C 2.049 178.087 176.000 0.063 0.000 0.972 646 Q CA 1.129 56.952 55.803 0.033 0.000 0.847 646 Q CB 0.038 28.787 28.738 0.019 0.000 0.903 646 Q HN 0.218 nan 8.270 nan 0.000 0.433 647 L N 0.988 122.285 121.223 0.124 0.000 2.005 647 L HA -0.151 4.197 4.340 0.013 0.000 0.207 647 L C 2.226 179.207 176.870 0.185 0.000 1.072 647 L CA 1.772 56.715 54.840 0.173 0.000 0.744 647 L CB -0.496 41.741 42.059 0.295 0.000 0.895 647 L HN 0.107 nan 8.230 nan 0.000 0.433 648 R N -0.572 120.027 120.500 0.164 0.000 2.117 648 R HA -0.189 4.159 4.340 0.013 0.000 0.243 648 R C 2.132 178.454 176.300 0.037 0.000 1.143 648 R CA 1.350 57.481 56.100 0.051 0.000 0.968 648 R CB -0.665 29.542 30.300 -0.156 0.000 0.863 648 R HN 0.557 nan 8.270 nan 0.000 0.444 649 A N 1.103 123.940 122.820 0.028 0.000 1.872 649 A HA -0.126 4.202 4.320 0.013 0.000 0.214 649 A C 2.049 179.650 177.584 0.029 0.000 1.187 649 A CA 1.029 53.076 52.037 0.016 0.000 0.614 649 A CB -0.259 18.744 19.000 0.005 0.000 0.826 649 A HN 0.203 nan 8.150 nan 0.000 0.442 650 R N -0.604 119.921 120.500 0.040 0.000 2.235 650 R HA 0.065 4.413 4.340 0.013 0.000 0.213 650 R C -0.125 176.204 176.300 0.049 0.000 1.059 650 R CA 0.241 56.368 56.100 0.044 0.000 0.997 650 R CB -0.182 30.147 30.300 0.048 0.000 0.884 650 R HN 0.279 nan 8.270 nan 0.000 0.462 651 V N 3.112 123.061 119.914 0.059 0.000 2.377 651 V HA -0.012 4.116 4.120 0.013 0.000 0.254 651 V C 0.783 176.903 176.094 0.042 0.000 1.060 651 V CA 0.499 62.832 62.300 0.054 0.000 1.068 651 V CB 0.762 32.639 31.823 0.089 0.000 1.113 651 V HN 0.128 nan 8.190 nan 0.000 0.484 652 K N 4.983 125.401 120.400 0.031 0.000 2.487 652 K HA 0.120 4.448 4.320 0.013 0.000 0.192 652 K C 0.653 177.265 176.600 0.020 0.000 1.027 652 K CA 0.276 56.578 56.287 0.025 0.000 1.054 652 K CB -0.172 32.342 32.500 0.024 0.000 0.824 652 K HN 0.857 nan 8.250 nan 0.000 0.510 653 R N -2.552 117.960 120.500 0.021 0.000 4.584 653 R HA 0.081 4.428 4.340 0.013 0.000 0.251 653 R C -1.966 174.341 176.300 0.012 0.000 0.957 653 R CA -0.466 55.644 56.100 0.016 0.000 1.195 653 R CB -0.061 30.245 30.300 0.009 0.000 1.233 653 R HN -0.200 nan 8.270 nan 0.000 0.630 654 V N 4.457 124.380 119.914 0.014 0.000 2.313 654 V HA 0.416 4.544 4.120 0.013 0.000 0.278 654 V C 0.265 176.359 176.094 -0.001 0.000 1.017 654 V CA -0.606 61.699 62.300 0.008 0.000 0.823 654 V CB 1.136 32.972 31.823 0.022 0.000 1.010 654 V HN 0.496 nan 8.190 nan 0.000 0.443 655 L N 7.446 128.663 121.223 -0.011 0.000 2.334 655 L HA 0.595 4.943 4.340 0.013 0.000 0.275 655 L C -2.173 174.684 176.870 -0.021 0.000 1.036 655 L CA -1.927 52.904 54.840 -0.015 0.000 0.807 655 L CB 2.454 44.505 42.059 -0.015 0.000 1.231 655 L HN 0.368 nan 8.230 nan 0.000 0.438 656 P HA 0.312 nan 4.420 nan 0.000 0.278 656 P C -1.013 176.279 177.300 -0.014 0.000 1.238 656 P CA -0.158 62.920 63.100 -0.037 0.000 0.794 656 P CB 2.266 33.930 31.700 -0.059 0.000 0.955 657 I N 1.086 121.665 120.570 0.016 0.000 2.827 657 I HA 0.355 4.533 4.170 0.013 0.000 0.298 657 I C -1.785 174.410 176.117 0.130 0.000 1.235 657 I CA -0.722 60.601 61.300 0.038 0.000 1.021 657 I CB 2.775 40.772 38.000 -0.005 0.000 1.259 657 I HN 0.188 nan 8.210 nan 0.000 0.427 658 D N 5.646 126.099 120.400 0.088 0.000 2.421 658 D HA 0.230 4.878 4.640 0.013 0.000 0.254 658 D C 0.495 176.763 176.300 -0.054 0.000 1.238 658 D CA -0.271 53.779 54.000 0.083 0.000 0.919 658 D CB 2.160 43.062 40.800 0.170 0.000 1.152 658 D HN 0.283 nan 8.370 nan 0.000 0.552 659 V N 3.826 123.623 119.914 -0.195 0.000 2.867 659 V HA -0.176 3.952 4.120 0.013 0.000 0.260 659 V C 1.643 177.640 176.094 -0.161 0.000 1.099 659 V CA 1.361 63.518 62.300 -0.239 0.000 1.122 659 V CB -0.614 30.980 31.823 -0.381 0.000 0.708 659 V HN 0.624 nan 8.190 nan 0.000 0.490 660 H N -1.293 117.813 119.070 0.061 0.000 2.551 660 H HA 0.187 4.750 4.556 0.011 0.000 0.266 660 H C 1.025 176.335 175.328 -0.030 0.000 0.964 660 H CA 0.123 56.248 56.048 0.129 0.000 1.180 660 H CB 0.244 30.031 29.762 0.042 0.000 1.408 660 H HN 0.448 nan 8.280 nan 0.000 0.563 661 Q N 0.790 120.554 119.800 -0.061 0.000 2.306 661 Q HA 0.111 4.459 4.340 0.013 0.000 0.241 661 Q C -1.592 174.045 176.000 -0.605 0.000 0.948 661 Q CA -2.001 53.672 55.803 -0.217 0.000 0.886 661 Q CB 0.678 29.360 28.738 -0.092 0.000 1.227 661 Q HN 0.091 nan 8.270 nan 0.000 0.457 662 P HA -0.132 nan 4.420 nan 0.000 0.218 662 P C -0.283 176.864 177.300 -0.256 0.000 1.148 662 P CA 1.450 64.233 63.100 -0.529 0.000 0.822 662 P CB 0.394 31.968 31.700 -0.210 0.000 0.784 663 Q N -1.167 118.531 119.800 -0.171 0.000 2.644 663 Q HA 0.200 4.548 4.340 0.013 0.000 0.245 663 Q C -1.997 173.960 176.000 -0.072 0.000 1.064 663 Q CA -1.845 53.908 55.803 -0.084 0.000 0.860 663 Q CB 0.962 29.667 28.738 -0.055 0.000 1.145 663 Q HN 0.113 nan 8.270 nan 0.000 0.515 664 P HA -0.228 nan 4.420 nan 0.000 0.218 664 P C 0.685 177.972 177.300 -0.023 0.000 1.150 664 P CA 1.229 64.305 63.100 -0.039 0.000 0.841 664 P CB 0.341 32.027 31.700 -0.023 0.000 0.784 665 L N -3.234 117.976 121.223 -0.022 0.000 2.640 665 L HA 0.395 4.743 4.340 0.013 0.000 0.230 665 L C 1.253 178.114 176.870 -0.014 0.000 1.123 665 L CA 0.771 55.602 54.840 -0.016 0.000 0.900 665 L CB -0.974 41.076 42.059 -0.016 0.000 1.146 665 L HN 0.072 nan 8.230 nan 0.000 0.484 666 G N -1.294 107.495 108.800 -0.018 0.000 2.541 666 G HA2 0.051 4.019 3.960 0.013 0.000 0.686 666 G HA3 0.051 4.019 3.960 0.013 0.000 0.686 666 G C 0.606 175.496 174.900 -0.016 0.000 1.286 666 G CA -0.112 44.979 45.100 -0.015 0.000 0.894 666 G HN 0.196 nan 8.290 nan 0.000 0.575 667 A N -0.218 122.593 122.820 -0.014 0.000 1.825 667 A HA 0.466 4.794 4.320 0.013 0.000 0.214 667 A C 2.293 179.871 177.584 -0.010 0.000 1.206 667 A CA 2.508 54.537 52.037 -0.013 0.000 0.609 667 A CB -0.763 18.230 19.000 -0.011 0.000 0.851 667 A HN 2.401 nan 8.150 nan 0.000 0.445 668 G N 0.216 109.012 108.800 -0.008 0.000 3.943 668 G HA2 0.391 4.359 3.960 0.013 0.000 0.275 668 G HA3 0.391 4.359 3.960 0.013 0.000 0.275 668 G C 0.217 175.114 174.900 -0.005 0.000 1.234 668 G CA 0.529 45.626 45.100 -0.006 0.000 1.522 668 G HN 0.435 nan 8.290 nan 0.000 0.636 669 S N 1.235 116.931 115.700 -0.007 0.000 2.558 669 S HA 0.152 4.630 4.470 0.013 0.000 0.288 669 S C 0.175 174.773 174.600 -0.003 0.000 1.318 669 S CA -0.668 57.528 58.200 -0.006 0.000 1.056 669 S CB 1.186 64.381 63.200 -0.008 0.000 0.853 669 S HN 0.346 nan 8.310 nan 0.000 0.505 670 P HA 0.095 nan 4.420 nan 0.000 0.222 670 P C 0.276 177.577 177.300 0.002 0.000 1.153 670 P CA 0.380 63.480 63.100 -0.000 0.000 0.798 670 P CB -0.293 31.407 31.700 -0.000 0.000 0.796 671 A N 2.128 124.948 122.820 -0.001 0.000 2.565 671 A HA 0.188 4.516 4.320 0.013 0.000 0.237 671 A C -2.136 175.450 177.584 0.004 0.000 1.053 671 A CA -0.557 51.480 52.037 -0.000 0.000 0.755 671 A CB -1.149 17.847 19.000 -0.006 0.000 0.980 671 A HN 0.129 nan 8.150 nan 0.000 0.506 672 P HA 0.273 nan 4.420 nan 0.000 0.275 672 P C -0.889 176.420 177.300 0.014 0.000 1.276 672 P CA 0.000 63.110 63.100 0.015 0.000 0.782 672 P CB 0.434 32.149 31.700 0.025 0.000 0.851 673 L N 5.994 127.223 121.223 0.011 0.000 2.334 673 L HA 0.580 4.928 4.340 0.013 0.000 0.273 673 L C -1.575 175.302 176.870 0.012 0.000 1.013 673 L CA -1.997 52.848 54.840 0.009 0.000 0.816 673 L CB 0.869 42.930 42.059 0.003 0.000 1.278 673 L HN 0.307 nan 8.230 nan 0.000 0.431 674 P HA 0.490 nan 4.420 nan 0.000 0.284 674 P C -0.888 176.427 177.300 0.025 0.000 1.258 674 P CA -0.513 62.595 63.100 0.013 0.000 0.824 674 P CB 1.577 33.282 31.700 0.009 0.000 1.038 675 A N 1.246 124.078 122.820 0.020 0.000 2.313 675 A HA 0.160 4.488 4.320 0.013 0.000 0.261 675 A C 0.975 178.592 177.584 0.054 0.000 1.090 675 A CA -0.316 51.738 52.037 0.028 0.000 0.807 675 A CB -0.059 18.936 19.000 -0.008 0.000 1.055 675 A HN 0.617 nan 8.150 nan 0.000 0.492 676 D N -0.143 120.316 120.400 0.100 0.000 2.305 676 D HA 0.301 4.949 4.640 0.013 0.000 0.206 676 D C 0.537 176.935 176.300 0.164 0.000 0.974 676 D CA 1.564 55.667 54.000 0.172 0.000 0.871 676 D CB 0.335 41.322 40.800 0.312 0.000 0.947 676 D HN 0.671 nan 8.370 nan 0.000 0.516 677 A N 0.210 123.043 122.820 0.022 0.000 2.612 677 A HA 0.666 4.994 4.320 0.013 0.000 0.293 677 A C -1.571 175.937 177.584 -0.127 0.000 1.075 677 A CA -0.594 51.421 52.037 -0.036 0.000 0.680 677 A CB 1.258 20.169 19.000 -0.148 0.000 1.279 677 A HN 0.038 nan 8.150 nan 0.000 0.411 678 L N 0.503 121.682 121.223 -0.073 0.000 2.350 678 L HA 0.867 5.215 4.340 0.013 0.000 0.260 678 L C -0.777 176.034 176.870 -0.098 0.000 1.015 678 L CA -1.240 53.547 54.840 -0.090 0.000 0.821 678 L CB 2.295 44.329 42.059 -0.042 0.000 1.370 678 L HN 0.913 nan 8.230 nan 0.000 0.416 679 V N -1.486 118.360 119.914 -0.114 0.000 2.808 679 V HA 0.858 4.986 4.120 0.013 0.000 0.308 679 V C -0.902 175.115 176.094 -0.129 0.000 1.099 679 V CA -0.380 61.854 62.300 -0.112 0.000 0.920 679 V CB 1.817 33.582 31.823 -0.097 0.000 1.014 679 V HN 0.742 nan 8.190 nan 0.000 0.425 680 S N 2.761 118.379 115.700 -0.138 0.000 2.603 680 S HA 0.853 5.331 4.470 0.013 0.000 0.274 680 S C -0.639 173.857 174.600 -0.174 0.000 1.168 680 S CA 0.248 58.364 58.200 -0.140 0.000 0.963 680 S CB 1.342 64.468 63.200 -0.123 0.000 1.078 680 S HN 2.248 nan 8.310 nan 0.000 0.477 681 A N 3.309 126.030 122.820 -0.165 0.000 2.311 681 A HA 0.786 5.114 4.320 0.013 0.000 0.306 681 A C -0.118 177.437 177.584 -0.049 0.000 1.189 681 A CA -0.569 51.313 52.037 -0.258 0.000 0.791 681 A CB -0.339 18.553 19.000 -0.180 0.000 1.172 681 A HN 1.468 nan 8.150 nan 0.000 0.481 682 F N 0.371 120.331 119.950 0.016 0.000 3.074 682 F HA -0.310 4.225 4.527 0.012 0.000 0.289 682 F C 1.467 177.291 175.800 0.040 0.000 0.863 682 F CA 0.678 58.705 58.000 0.045 0.000 1.121 682 F CB -1.710 37.342 39.000 0.086 0.000 1.169 682 F HN 0.714 nan 8.300 nan 0.000 0.570 683 C N 0.041 119.414 119.300 0.121 0.000 2.992 683 C HA 0.171 4.639 4.460 0.013 0.000 0.277 683 C C 2.590 177.612 174.990 0.054 0.000 1.564 683 C CA 0.922 59.962 59.018 0.037 0.000 1.722 683 C CB -1.067 26.638 27.740 -0.058 0.000 1.895 683 C HN 0.498 nan 8.230 nan 0.000 0.701 684 L N 1.534 122.761 121.223 0.007 0.000 1.991 684 L HA -0.254 4.094 4.340 0.013 0.000 0.221 684 L C 2.548 179.585 176.870 0.279 0.000 1.079 684 L CA 2.652 57.481 54.840 -0.018 0.000 0.778 684 L CB -1.214 40.648 42.059 -0.329 0.000 0.893 684 L HN 0.496 nan 8.230 nan 0.000 0.437 685 E N 0.680 121.190 120.200 0.516 0.000 2.110 685 E HA -0.158 4.200 4.350 0.013 0.000 0.193 685 E C 1.804 178.624 176.600 0.367 0.000 0.988 685 E CA 1.236 57.945 56.400 0.514 0.000 0.804 685 E CB -0.398 29.563 29.700 0.436 0.000 0.745 685 E HN 0.504 nan 8.360 nan 0.000 0.458 686 A N 0.377 123.402 122.820 0.342 0.000 2.327 686 A HA 0.235 4.563 4.320 0.013 0.000 0.228 686 A C 1.238 179.065 177.584 0.405 0.000 1.275 686 A CA 0.161 52.446 52.037 0.412 0.000 0.875 686 A CB 0.177 19.447 19.000 0.450 0.000 0.925 686 A HN 0.145 nan 8.150 nan 0.000 0.493 687 V N -0.576 119.507 119.914 0.281 0.000 3.400 687 V HA 0.079 4.207 4.120 0.013 0.000 0.281 687 V C 0.383 176.662 176.094 0.308 0.000 1.617 687 V CA 0.661 63.099 62.300 0.230 0.000 1.044 687 V CB 0.458 32.260 31.823 -0.034 0.000 0.858 687 V HN 0.535 nan 8.190 nan 0.000 0.425 688 S N 0.226 116.109 115.700 0.306 0.000 2.454 688 S HA 0.558 5.036 4.470 0.013 0.000 0.306 688 S C -1.937 172.791 174.600 0.213 0.000 1.100 688 S CA -1.305 57.081 58.200 0.311 0.000 1.087 688 S CB 2.083 65.501 63.200 0.362 0.000 1.019 688 S HN -0.018 nan 8.310 nan 0.000 0.480 689 P HA -0.071 nan 4.420 nan 0.000 0.214 689 P C -0.019 177.335 177.300 0.091 0.000 1.163 689 P CA 1.619 64.773 63.100 0.090 0.000 0.889 689 P CB -0.050 31.673 31.700 0.039 0.000 0.790 690 D N -2.575 117.879 120.400 0.090 0.000 2.533 690 D HA 0.112 4.760 4.640 0.013 0.000 0.247 690 D C 0.619 176.981 176.300 0.103 0.000 1.056 690 D CA -0.871 53.174 54.000 0.074 0.000 1.054 690 D CB 0.099 40.928 40.800 0.049 0.000 1.400 690 D HN -0.204 nan 8.370 nan 0.000 0.533 691 L N 0.417 121.674 121.223 0.057 0.000 2.265 691 L HA 0.074 4.422 4.340 0.013 0.000 0.215 691 L C 1.941 178.889 176.870 0.130 0.000 1.117 691 L CA 2.012 56.885 54.840 0.054 0.000 0.782 691 L CB -0.911 41.129 42.059 -0.032 0.000 0.914 691 L HN 0.610 nan 8.230 nan 0.000 0.441 692 A N -1.832 121.045 122.820 0.094 0.000 1.929 692 A HA -0.145 4.183 4.320 0.013 0.000 0.216 692 A C 2.485 180.127 177.584 0.097 0.000 1.176 692 A CA 1.474 53.559 52.037 0.080 0.000 0.628 692 A CB -0.855 18.174 19.000 0.049 0.000 0.816 692 A HN 0.467 nan 8.150 nan 0.000 0.444 693 S N -1.422 114.349 115.700 0.119 0.000 2.368 693 S HA -0.147 4.331 4.470 0.013 0.000 0.224 693 S C 1.745 176.450 174.600 0.175 0.000 1.029 693 S CA 1.488 59.768 58.200 0.134 0.000 0.988 693 S CB -0.543 62.734 63.200 0.128 0.000 0.838 693 S HN 0.531 nan 8.310 nan 0.000 0.462 694 F N 2.416 122.399 119.950 0.055 0.000 2.043 694 F HA -0.161 4.374 4.527 0.013 0.000 0.297 694 F C 2.702 178.497 175.800 -0.009 0.000 1.121 694 F CA 2.219 60.241 58.000 0.036 0.000 1.199 694 F CB -0.612 38.405 39.000 0.029 0.000 0.968 694 F HN 0.203 nan 8.300 nan 0.000 0.478 695 Q N 0.456 120.375 119.800 0.199 0.000 2.045 695 Q HA -0.250 4.098 4.340 0.013 0.000 0.206 695 Q C 2.477 178.413 176.000 -0.107 0.000 0.991 695 Q CA 2.063 57.901 55.803 0.057 0.000 0.851 695 Q CB -0.593 28.191 28.738 0.077 0.000 0.911 695 Q HN 0.467 nan 8.270 nan 0.000 0.418 696 R N -0.254 120.174 120.500 -0.121 0.000 2.096 696 R HA -0.167 4.181 4.340 0.013 0.000 0.240 696 R C 2.290 178.190 176.300 -0.667 0.000 1.139 696 R CA 1.419 57.324 56.100 -0.325 0.000 0.952 696 R CB -0.430 29.775 30.300 -0.159 0.000 0.854 696 R HN 0.282 nan 8.270 nan 0.000 0.436 697 A N 1.087 123.693 122.820 -0.356 0.000 1.883 697 A HA -0.204 4.124 4.320 0.013 0.000 0.217 697 A C 2.059 179.456 177.584 -0.312 0.000 1.186 697 A CA 1.434 53.291 52.037 -0.300 0.000 0.624 697 A CB -0.649 18.197 19.000 -0.258 0.000 0.822 697 A HN 0.295 nan 8.150 nan 0.000 0.444 698 L N 0.053 121.070 121.223 -0.344 0.000 2.131 698 L HA -0.163 4.185 4.340 0.013 0.000 0.210 698 L C 1.530 178.331 176.870 -0.116 0.000 1.092 698 L CA 2.436 57.128 54.840 -0.246 0.000 0.759 698 L CB -0.691 41.206 42.059 -0.269 0.000 0.903 698 L HN 0.360 nan 8.230 nan 0.000 0.435 699 D N -1.242 119.050 120.400 -0.180 0.000 2.117 699 D HA -0.179 4.469 4.640 0.013 0.000 0.198 699 D C 1.989 178.272 176.300 -0.029 0.000 0.982 699 D CA 1.721 55.654 54.000 -0.111 0.000 0.828 699 D CB -0.269 40.442 40.800 -0.148 0.000 0.967 699 D HN 0.591 nan 8.370 nan 0.000 0.464 700 H N 0.130 119.181 119.070 -0.032 0.000 2.353 700 H HA -0.072 4.493 4.556 0.014 0.000 0.300 700 H C 2.102 177.407 175.328 -0.038 0.000 1.090 700 H CA 0.234 56.262 56.048 -0.034 0.000 1.327 700 H CB 0.257 29.994 29.762 -0.041 0.000 1.383 700 H HN 0.049 nan 8.280 nan 0.000 0.508 701 I N 0.886 121.499 120.570 0.071 0.000 2.179 701 I HA -0.220 3.958 4.170 0.013 0.000 0.242 701 I C 2.170 178.311 176.117 0.040 0.000 1.088 701 I CA 1.449 62.761 61.300 0.021 0.000 1.357 701 I CB -1.140 36.841 38.000 -0.032 0.000 1.051 701 I HN 0.292 nan 8.210 nan 0.000 0.409 702 T N 0.078 114.668 114.554 0.060 0.000 2.946 702 T HA -0.157 4.201 4.350 0.013 0.000 0.271 702 T C 1.811 176.509 174.700 -0.003 0.000 1.104 702 T CA 1.514 63.648 62.100 0.056 0.000 1.114 702 T CB -0.395 68.474 68.868 0.003 0.000 0.867 702 T HN 0.314 nan 8.240 nan 0.000 0.513 703 T N 1.874 116.436 114.554 0.013 0.000 2.915 703 T HA 0.085 4.443 4.350 0.013 0.000 0.269 703 T C 1.657 176.357 174.700 -0.000 0.000 1.071 703 T CA 0.727 62.830 62.100 0.005 0.000 1.132 703 T CB -0.274 68.610 68.868 0.026 0.000 0.878 703 T HN 0.353 nan 8.240 nan 0.000 0.479 704 L N 0.175 121.402 121.223 0.006 0.000 2.492 704 L HA 0.265 4.613 4.340 0.013 0.000 0.223 704 L C 0.501 177.374 176.870 0.004 0.000 1.132 704 L CA -0.064 54.777 54.840 0.002 0.000 0.850 704 L CB -0.105 41.953 42.059 -0.002 0.000 0.966 704 L HN 0.182 nan 8.230 nan 0.000 0.454 705 L N 1.210 122.438 121.223 0.008 0.000 2.289 705 L HA 0.322 4.670 4.340 0.013 0.000 0.285 705 L C 0.645 177.512 176.870 -0.005 0.000 1.049 705 L CA -0.427 54.422 54.840 0.015 0.000 0.804 705 L CB 0.880 42.968 42.059 0.049 0.000 1.195 705 L HN 0.170 nan 8.230 nan 0.000 0.428 706 R N 5.806 126.310 120.500 0.007 0.000 2.643 706 R HA 0.358 4.706 4.340 0.013 0.000 0.270 706 R C -2.407 173.875 176.300 -0.030 0.000 1.061 706 R CA -1.252 54.846 56.100 -0.004 0.000 1.107 706 R CB -0.414 29.897 30.300 0.019 0.000 0.999 706 R HN 0.477 nan 8.270 nan 0.000 0.460 707 P HA -0.013 nan 4.420 nan 0.000 0.268 707 P C 0.351 177.615 177.300 -0.061 0.000 1.205 707 P CA 0.984 64.041 63.100 -0.071 0.000 0.771 707 P CB 0.859 32.522 31.700 -0.061 0.000 0.858 708 G N 1.471 110.215 108.800 -0.093 0.000 2.179 708 G HA2 -0.171 3.797 3.960 0.013 0.000 0.260 708 G HA3 -0.171 3.797 3.960 0.013 0.000 0.260 708 G C 0.529 175.336 174.900 -0.155 0.000 0.977 708 G CA -0.039 45.000 45.100 -0.102 0.000 0.641 708 G HN 0.902 nan 8.290 nan 0.000 0.533 709 G N -1.064 107.668 108.800 -0.113 0.000 2.621 709 G HA2 0.549 4.517 3.960 0.013 0.000 0.271 709 G HA3 0.549 4.517 3.960 0.013 0.000 0.271 709 G C -0.437 174.343 174.900 -0.200 0.000 1.236 709 G CA -0.428 44.631 45.100 -0.069 0.000 0.958 709 G HN 0.409 nan 8.290 nan 0.000 0.512 710 H N -0.875 118.304 119.070 0.182 0.000 2.495 710 H HA 0.447 5.011 4.556 0.013 0.000 0.348 710 H C -0.993 174.415 175.328 0.134 0.000 1.113 710 H CA -0.477 55.704 56.048 0.222 0.000 1.195 710 H CB 2.252 32.181 29.762 0.279 0.000 1.521 710 H HN 0.315 nan 8.280 nan 0.000 0.509 711 L N 3.619 124.969 121.223 0.211 0.000 2.362 711 L HA 0.393 4.741 4.340 0.013 0.000 0.275 711 L C -1.451 175.390 176.870 -0.047 0.000 0.998 711 L CA -0.497 54.353 54.840 0.017 0.000 0.820 711 L CB 1.220 43.181 42.059 -0.163 0.000 1.270 711 L HN 0.483 nan 8.230 nan 0.000 0.415 712 L N 6.738 127.896 121.223 -0.108 0.000 2.324 712 L HA 0.448 4.796 4.340 0.013 0.000 0.274 712 L C -0.775 175.985 176.870 -0.183 0.000 1.012 712 L CA -0.377 54.355 54.840 -0.179 0.000 0.859 712 L CB 1.315 43.298 42.059 -0.126 0.000 1.224 712 L HN 0.557 nan 8.230 nan 0.000 0.429 713 L N 4.525 125.603 121.223 -0.241 0.000 2.309 713 L HA 0.594 4.942 4.340 0.013 0.000 0.282 713 L C -0.442 176.278 176.870 -0.249 0.000 1.036 713 L CA -0.440 54.301 54.840 -0.166 0.000 0.806 713 L CB 2.111 44.176 42.059 0.011 0.000 1.220 713 L HN 0.499 nan 8.230 nan 0.000 0.429 714 I N 2.525 122.853 120.570 -0.403 0.000 2.533 714 I HA 0.652 4.830 4.170 0.013 0.000 0.290 714 I C 0.072 175.479 176.117 -1.183 0.000 1.056 714 I CA -0.381 60.508 61.300 -0.686 0.000 1.057 714 I CB 2.110 39.849 38.000 -0.435 0.000 1.240 714 I HN 0.652 nan 8.210 nan 0.000 0.423 715 G N 3.395 111.156 108.800 -1.731 0.000 2.687 715 G HA2 0.743 4.711 3.960 0.013 0.000 0.291 715 G HA3 0.743 4.711 3.960 0.013 0.000 0.291 715 G C -1.755 173.057 174.900 -0.148 0.000 1.420 715 G CA -0.630 43.898 45.100 -0.953 0.000 0.796 715 G HN 0.714 nan 8.290 nan 0.000 0.485 716 A N -0.475 122.600 122.820 0.425 0.000 2.331 716 A HA 0.682 5.010 4.320 0.013 0.000 0.283 716 A C -0.848 176.962 177.584 0.375 0.000 1.142 716 A CA -0.299 51.980 52.037 0.403 0.000 0.812 716 A CB 0.900 20.065 19.000 0.274 0.000 1.074 716 A HN 0.563 nan 8.150 nan 0.000 0.497 717 L N 1.864 123.251 121.223 0.274 0.000 2.272 717 L HA 0.425 4.773 4.340 0.013 0.000 0.289 717 L C 0.434 177.352 176.870 0.080 0.000 1.032 717 L CA 0.262 55.216 54.840 0.190 0.000 0.810 717 L CB 0.428 42.588 42.059 0.169 0.000 1.205 717 L HN 0.936 nan 8.230 nan 0.000 0.422 718 E N 1.219 121.445 120.200 0.043 0.000 2.297 718 E HA -0.265 4.093 4.350 0.013 0.000 0.228 718 E C -0.185 176.425 176.600 0.018 0.000 1.213 718 E CA 1.062 57.471 56.400 0.016 0.000 0.712 718 E CB -0.654 29.048 29.700 0.002 0.000 1.202 718 E HN 0.628 nan 8.360 nan 0.000 0.376 719 E N -0.557 119.663 120.200 0.034 0.000 2.195 719 E HA 0.534 4.892 4.350 0.013 0.000 0.271 719 E C 0.545 177.180 176.600 0.057 0.000 0.923 719 E CA 0.257 56.660 56.400 0.005 0.000 0.790 719 E CB 1.106 30.803 29.700 -0.005 0.000 1.155 719 E HN 0.126 nan 8.360 nan 0.000 0.402 720 S N 4.003 119.739 115.700 0.060 0.000 2.520 720 S HA 0.224 4.702 4.470 0.013 0.000 0.219 720 S C -0.039 174.743 174.600 0.302 0.000 1.028 720 S CA -0.662 57.648 58.200 0.183 0.000 0.921 720 S CB 0.007 63.348 63.200 0.234 0.000 0.844 720 S HN 0.650 nan 8.310 nan 0.000 0.495 721 W N 0.275 121.652 121.300 0.128 0.000 3.153 721 W HA 0.633 5.300 4.660 0.012 0.000 0.316 721 W C -2.286 174.355 176.519 0.204 0.000 1.255 721 W CA -1.632 55.780 57.345 0.112 0.000 1.192 721 W CB 0.134 29.612 29.460 0.029 0.000 1.400 721 W HN 0.168 nan 8.180 nan 0.000 0.568 722 Y N 0.289 120.709 120.300 0.200 0.000 2.592 722 Y HA 0.751 5.309 4.550 0.013 0.000 0.334 722 Y C -1.802 174.271 175.900 0.288 0.000 1.136 722 Y CA -1.786 56.332 58.100 0.031 0.000 1.042 722 Y CB 1.035 39.472 38.460 -0.039 0.000 1.325 722 Y HN 0.408 nan 8.280 nan 0.000 0.457 723 L N 3.023 124.443 121.223 0.327 0.000 2.325 723 L HA 0.850 5.198 4.340 0.013 0.000 0.279 723 L C 0.074 177.059 176.870 0.191 0.000 1.054 723 L CA -1.004 53.948 54.840 0.186 0.000 0.804 723 L CB 1.909 44.091 42.059 0.206 0.000 1.200 723 L HN 0.966 nan 8.230 nan 0.000 0.436 724 A N 2.094 124.937 122.820 0.038 0.000 3.176 724 A HA 0.646 4.974 4.320 0.013 0.000 0.265 724 A C 0.470 177.970 177.584 -0.139 0.000 0.936 724 A CA 0.187 52.189 52.037 -0.058 0.000 1.033 724 A CB 0.115 18.983 19.000 -0.220 0.000 1.158 724 A HN 1.022 nan 8.150 nan 0.000 0.485 725 G N 0.528 109.295 108.800 -0.055 0.000 2.742 725 G HA2 -0.291 3.677 3.960 0.013 0.000 0.255 725 G HA3 -0.291 3.677 3.960 0.013 0.000 0.255 725 G C 1.152 176.033 174.900 -0.032 0.000 1.322 725 G CA 0.517 45.588 45.100 -0.048 0.000 0.967 725 G HN 0.535 nan 8.290 nan 0.000 0.556 726 E N 1.907 122.087 120.200 -0.033 0.000 2.028 726 E HA 0.209 4.567 4.350 0.013 0.000 0.190 726 E C 1.815 178.392 176.600 -0.038 0.000 0.984 726 E CA 1.274 57.658 56.400 -0.027 0.000 0.800 726 E CB -0.590 29.100 29.700 -0.016 0.000 0.758 726 E HN 1.401 nan 8.360 nan 0.000 0.448 727 A N 1.884 124.676 122.820 -0.046 0.000 2.548 727 A HA 0.038 4.366 4.320 0.013 0.000 0.247 727 A C 0.343 177.870 177.584 -0.096 0.000 1.067 727 A CA 0.300 52.294 52.037 -0.071 0.000 0.757 727 A CB -0.157 18.801 19.000 -0.071 0.000 0.996 727 A HN 0.277 nan 8.150 nan 0.000 0.504 728 R N 3.215 123.655 120.500 -0.100 0.000 2.272 728 R HA 0.493 4.841 4.340 0.013 0.000 0.323 728 R C -1.587 174.638 176.300 -0.126 0.000 1.002 728 R CA -0.524 55.532 56.100 -0.074 0.000 0.900 728 R CB 0.120 30.371 30.300 -0.081 0.000 1.151 728 R HN 0.595 nan 8.270 nan 0.000 0.507 729 L N 3.891 124.951 121.223 -0.272 0.000 2.276 729 L HA 0.334 4.682 4.340 0.013 0.000 0.286 729 L C 0.615 177.445 176.870 -0.068 0.000 1.061 729 L CA -0.333 54.321 54.840 -0.310 0.000 0.807 729 L CB 1.571 43.236 42.059 -0.656 0.000 1.177 729 L HN 0.610 nan 8.230 nan 0.000 0.429 730 T N 0.790 115.357 114.554 0.022 0.000 2.856 730 T HA 0.693 5.051 4.350 0.013 0.000 0.292 730 T C -0.102 174.695 174.700 0.161 0.000 0.980 730 T CA -0.705 61.475 62.100 0.133 0.000 1.091 730 T CB 1.299 70.222 68.868 0.092 0.000 0.936 730 T HN 0.520 nan 8.240 nan 0.000 0.503 731 V N 0.487 120.528 119.914 0.213 0.000 3.049 731 V HA 0.727 4.855 4.120 0.013 0.000 0.309 731 V C 0.083 176.284 176.094 0.177 0.000 1.148 731 V CA -1.377 61.061 62.300 0.230 0.000 0.990 731 V CB 1.449 33.465 31.823 0.320 0.000 1.039 731 V HN 0.921 nan 8.190 nan 0.000 0.430 732 V N 5.336 125.346 119.914 0.161 0.000 2.485 732 V HA 0.372 4.500 4.120 0.013 0.000 0.287 732 V C -1.908 174.224 176.094 0.063 0.000 1.022 732 V CA -0.816 61.544 62.300 0.100 0.000 1.067 732 V CB 0.954 32.828 31.823 0.085 0.000 0.967 732 V HN 1.010 nan 8.190 nan 0.000 0.479 733 P HA 0.306 nan 4.420 nan 0.000 0.282 733 P C -0.831 176.434 177.300 -0.058 0.000 1.262 733 P CA 0.009 63.118 63.100 0.014 0.000 0.773 733 P CB 1.422 33.138 31.700 0.026 0.000 0.879 734 V N 0.765 120.621 119.914 -0.096 0.000 2.864 734 V HA 0.779 4.907 4.120 0.013 0.000 0.314 734 V C 0.105 176.105 176.094 -0.156 0.000 1.073 734 V CA -0.959 61.217 62.300 -0.208 0.000 0.956 734 V CB 1.590 33.143 31.823 -0.451 0.000 1.023 734 V HN 0.657 nan 8.190 nan 0.000 0.435 735 S N 1.273 116.869 115.700 -0.175 0.000 2.687 735 S HA 0.403 4.881 4.470 0.013 0.000 0.283 735 S C 0.903 175.385 174.600 -0.197 0.000 1.170 735 S CA 0.192 58.312 58.200 -0.132 0.000 1.008 735 S CB 1.491 64.633 63.200 -0.097 0.000 1.026 735 S HN 1.174 nan 8.310 nan 0.000 0.541 736 E N 0.386 120.501 120.200 -0.142 0.000 2.153 736 E HA -0.147 4.211 4.350 0.013 0.000 0.194 736 E C 1.886 178.387 176.600 -0.165 0.000 0.988 736 E CA 1.430 57.724 56.400 -0.175 0.000 0.811 736 E CB -0.772 28.897 29.700 -0.052 0.000 0.746 736 E HN 0.845 nan 8.360 nan 0.000 0.466 737 E N 1.963 122.095 120.200 -0.114 0.000 2.077 737 E HA -0.243 4.115 4.350 0.013 0.000 0.193 737 E C 1.769 178.301 176.600 -0.114 0.000 0.989 737 E CA 1.527 57.873 56.400 -0.091 0.000 0.800 737 E CB -0.849 28.812 29.700 -0.064 0.000 0.746 737 E HN 0.670 nan 8.360 nan 0.000 0.452 738 E N 0.107 120.217 120.200 -0.151 0.000 2.110 738 E HA -0.102 4.256 4.350 0.013 0.000 0.193 738 E C 2.330 178.816 176.600 -0.191 0.000 0.988 738 E CA 1.226 57.525 56.400 -0.167 0.000 0.804 738 E CB -0.143 29.424 29.700 -0.221 0.000 0.745 738 E HN 0.401 nan 8.360 nan 0.000 0.458 739 V N 1.378 121.122 119.914 -0.284 0.000 2.358 739 V HA -0.240 3.888 4.120 0.013 0.000 0.246 739 V C 2.480 178.488 176.094 -0.143 0.000 1.047 739 V CA 1.757 63.883 62.300 -0.291 0.000 1.035 739 V CB -0.508 30.913 31.823 -0.669 0.000 0.658 739 V HN 0.206 nan 8.190 nan 0.000 0.452 740 R N 0.062 120.482 120.500 -0.133 0.000 2.083 740 R HA -0.244 4.104 4.340 0.013 0.000 0.237 740 R C 2.377 178.656 176.300 -0.035 0.000 1.137 740 R CA 2.125 58.182 56.100 -0.073 0.000 0.951 740 R CB -0.237 30.028 30.300 -0.059 0.000 0.851 740 R HN 0.520 nan 8.270 nan 0.000 0.434 741 E N 0.511 120.689 120.200 -0.036 0.000 2.058 741 E HA -0.152 4.206 4.350 0.013 0.000 0.194 741 E C 1.669 178.281 176.600 0.021 0.000 0.997 741 E CA 1.861 58.254 56.400 -0.012 0.000 0.801 741 E CB -0.317 29.369 29.700 -0.023 0.000 0.746 741 E HN 0.422 nan 8.360 nan 0.000 0.450 742 A N 0.483 123.328 122.820 0.041 0.000 1.908 742 A HA -0.164 4.164 4.320 0.013 0.000 0.218 742 A C 2.407 180.055 177.584 0.106 0.000 1.181 742 A CA 1.651 53.754 52.037 0.110 0.000 0.627 742 A CB -0.840 18.314 19.000 0.256 0.000 0.818 742 A HN 0.348 nan 8.150 nan 0.000 0.445 743 L N -0.830 120.440 121.223 0.078 0.000 2.017 743 L HA -0.168 4.180 4.340 0.013 0.000 0.208 743 L C 2.581 179.568 176.870 0.195 0.000 1.073 743 L CA 1.223 56.133 54.840 0.117 0.000 0.745 743 L CB -0.639 41.407 42.059 -0.023 0.000 0.894 743 L HN 0.249 nan 8.230 nan 0.000 0.432 744 V N -0.120 119.847 119.914 0.089 0.000 2.287 744 V HA -0.324 3.804 4.120 0.013 0.000 0.248 744 V C 2.659 178.779 176.094 0.043 0.000 1.053 744 V CA 1.872 64.206 62.300 0.057 0.000 1.027 744 V CB -0.587 31.248 31.823 0.019 0.000 0.646 744 V HN 0.402 nan 8.190 nan 0.000 0.447 745 R N -0.052 120.472 120.500 0.041 0.000 2.105 745 R HA -0.133 4.215 4.340 0.013 0.000 0.239 745 R C 2.255 178.564 176.300 0.014 0.000 1.135 745 R CA 1.707 57.820 56.100 0.023 0.000 0.967 745 R CB -0.440 29.876 30.300 0.027 0.000 0.861 745 R HN 0.442 nan 8.270 nan 0.000 0.442 746 S N -0.590 115.142 115.700 0.054 0.000 2.603 746 S HA 0.073 4.551 4.470 0.013 0.000 0.229 746 S C 0.946 175.462 174.600 -0.140 0.000 0.972 746 S CA 0.739 58.948 58.200 0.014 0.000 0.935 746 S CB 0.651 63.946 63.200 0.159 0.000 0.769 746 S HN 0.678 nan 8.310 nan 0.000 0.536 747 G N 0.642 109.382 108.800 -0.102 0.000 2.203 747 G HA2 -0.242 3.726 3.960 0.013 0.000 0.231 747 G HA3 -0.242 3.726 3.960 0.013 0.000 0.231 747 G C -0.382 174.348 174.900 -0.283 0.000 1.058 747 G CA -0.422 44.566 45.100 -0.187 0.000 0.781 747 G HN 0.459 nan 8.290 nan 0.000 0.496 748 Y N -0.569 119.695 120.300 -0.060 0.000 2.446 748 Y HA 0.640 5.197 4.550 0.013 0.000 0.338 748 Y C 0.600 176.448 175.900 -0.086 0.000 1.055 748 Y CA -0.987 57.067 58.100 -0.076 0.000 1.101 748 Y CB 1.652 40.070 38.460 -0.069 0.000 1.221 748 Y HN 0.098 nan 8.280 nan 0.000 0.460 749 K N 2.006 122.444 120.400 0.064 0.000 2.263 749 K HA 0.479 4.807 4.320 0.013 0.000 0.272 749 K C -1.405 175.157 176.600 -0.064 0.000 1.033 749 K CA -0.503 55.769 56.287 -0.025 0.000 0.884 749 K CB 0.742 33.198 32.500 -0.073 0.000 1.107 749 K HN 0.522 nan 8.250 nan 0.000 0.460 750 V N 6.846 126.721 119.914 -0.066 0.000 2.390 750 V HA 0.065 4.193 4.120 0.013 0.000 0.260 750 V C 1.251 177.241 176.094 -0.172 0.000 1.043 750 V CA 0.170 62.405 62.300 -0.108 0.000 1.047 750 V CB 0.328 32.110 31.823 -0.067 0.000 1.066 750 V HN 0.825 nan 8.190 nan 0.000 0.481 751 R N 2.287 122.597 120.500 -0.317 0.000 2.161 751 R HA 0.119 4.467 4.340 0.013 0.000 0.213 751 R C 0.062 176.229 176.300 -0.222 0.000 1.055 751 R CA 0.527 56.360 56.100 -0.444 0.000 0.996 751 R CB 0.287 29.928 30.300 -1.098 0.000 0.901 751 R HN 0.741 nan 8.270 nan 0.000 0.456 752 D N -0.609 119.745 120.400 -0.076 0.000 2.878 752 D HA 0.242 4.890 4.640 0.013 0.000 0.211 752 D C -2.158 174.192 176.300 0.083 0.000 1.271 752 D CA -0.551 53.507 54.000 0.096 0.000 0.845 752 D CB 1.426 42.419 40.800 0.321 0.000 1.679 752 D HN -0.192 nan 8.370 nan 0.000 0.536 753 L N 3.406 124.705 121.223 0.127 0.000 2.482 753 L HA 0.613 4.961 4.340 0.013 0.000 0.269 753 L C -1.366 175.657 176.870 0.255 0.000 0.967 753 L CA -0.175 54.758 54.840 0.154 0.000 0.851 753 L CB 1.483 43.589 42.059 0.079 0.000 1.242 753 L HN 0.518 nan 8.230 nan 0.000 0.404 754 R N 2.682 123.428 120.500 0.411 0.000 2.740 754 R HA 0.843 5.191 4.340 0.013 0.000 0.282 754 R C -0.908 175.751 176.300 0.599 0.000 0.969 754 R CA -0.904 55.501 56.100 0.508 0.000 0.918 754 R CB 2.287 32.957 30.300 0.618 0.000 1.175 754 R HN 0.526 nan 8.270 nan 0.000 0.464 755 T N 1.553 116.364 114.554 0.427 0.000 2.829 755 T HA 0.278 4.636 4.350 0.013 0.000 0.280 755 T C -1.613 173.078 174.700 -0.015 0.000 0.999 755 T CA -0.518 61.716 62.100 0.224 0.000 0.983 755 T CB 0.883 69.826 68.868 0.126 0.000 0.968 755 T HN 0.435 nan 8.240 nan 0.000 0.446 756 Y N 3.825 123.802 120.300 -0.538 0.000 2.345 756 Y HA 0.562 5.120 4.550 0.013 0.000 0.331 756 Y C -0.633 175.020 175.900 -0.412 0.000 0.959 756 Y CA -1.244 56.358 58.100 -0.830 0.000 1.204 756 Y CB 0.438 37.841 38.460 -1.761 0.000 1.135 756 Y HN 0.582 nan 8.280 nan 0.000 0.477 757 I N 7.916 128.045 120.570 -0.735 0.000 2.389 757 I HA 0.064 4.242 4.170 0.013 0.000 0.295 757 I C 0.159 175.825 176.117 -0.751 0.000 1.117 757 I CA -0.116 60.864 61.300 -0.533 0.000 1.317 757 I CB 0.370 38.163 38.000 -0.344 0.000 1.431 757 I HN 0.675 nan 8.210 nan 0.000 0.521 758 M N 10.862 130.200 119.600 -0.438 0.000 2.390 758 M HA 0.107 4.595 4.480 0.013 0.000 0.353 758 M C -1.992 174.177 176.300 -0.218 0.000 1.623 758 M CA -0.889 54.271 55.300 -0.234 0.000 1.065 758 M CB 0.038 32.610 32.600 -0.046 0.000 2.025 758 M HN 0.272 nan 8.290 nan 0.000 0.461 759 P HA 0.125 nan 4.420 nan 0.000 0.274 759 P C -0.238 177.040 177.300 -0.037 0.000 1.246 759 P CA -0.047 62.990 63.100 -0.106 0.000 0.795 759 P CB 0.529 32.193 31.700 -0.061 0.000 1.006 760 A N 1.271 124.083 122.820 -0.013 0.000 1.884 760 A HA -0.298 4.030 4.320 0.013 0.000 0.219 760 A C 2.277 179.891 177.584 0.050 0.000 1.197 760 A CA 2.560 54.604 52.037 0.012 0.000 0.637 760 A CB -2.269 16.743 19.000 0.019 0.000 0.827 760 A HN 0.772 nan 8.150 nan 0.000 0.450 761 H N -0.179 118.873 119.070 -0.029 0.000 2.390 761 H HA -0.031 4.533 4.556 0.014 0.000 0.298 761 H C 1.444 176.755 175.328 -0.027 0.000 1.106 761 H CA 1.936 57.970 56.048 -0.024 0.000 1.297 761 H CB -0.311 29.440 29.762 -0.018 0.000 1.375 761 H HN 0.383 nan 8.280 nan 0.000 0.509 762 L N 0.507 121.651 121.223 -0.132 0.000 2.591 762 L HA 0.045 4.393 4.340 0.013 0.000 0.228 762 L C 0.340 177.121 176.870 -0.149 0.000 1.133 762 L CA 0.017 54.738 54.840 -0.198 0.000 0.880 762 L CB -0.035 41.973 42.059 -0.084 0.000 1.033 762 L HN 0.212 nan 8.230 nan 0.000 0.450 763 Q N 1.971 121.709 119.800 -0.104 0.000 2.402 763 Q HA 0.146 4.494 4.340 0.013 0.000 0.238 763 Q C 0.281 176.236 176.000 -0.076 0.000 1.126 763 Q CA 0.117 55.871 55.803 -0.081 0.000 0.904 763 Q CB 0.508 29.220 28.738 -0.043 0.000 1.357 763 Q HN 0.205 nan 8.270 nan 0.000 0.491 764 T N -2.669 111.829 114.554 -0.094 0.000 2.888 764 T HA 0.460 4.818 4.350 0.013 0.000 0.284 764 T C 1.173 175.864 174.700 -0.015 0.000 1.017 764 T CA -0.541 61.522 62.100 -0.063 0.000 1.022 764 T CB 1.682 70.493 68.868 -0.096 0.000 1.013 764 T HN 0.492 nan 8.240 nan 0.000 0.465 765 G N 0.776 109.606 108.800 0.050 0.000 2.657 765 G HA2 -0.073 3.895 3.960 0.013 0.000 0.210 765 G HA3 -0.073 3.895 3.960 0.013 0.000 0.210 765 G C 1.217 176.267 174.900 0.251 0.000 1.145 765 G CA 0.693 45.895 45.100 0.170 0.000 0.776 765 G HN 1.153 nan 8.290 nan 0.000 0.540 766 V N -1.800 118.157 119.914 0.071 0.000 2.871 766 V HA 0.230 4.358 4.120 0.013 0.000 0.256 766 V C 0.469 176.482 176.094 -0.135 0.000 1.082 766 V CA 0.959 63.290 62.300 0.052 0.000 1.105 766 V CB -0.509 31.283 31.823 -0.051 0.000 0.713 766 V HN 0.442 nan 8.190 nan 0.000 0.473 767 D N -0.746 119.346 120.400 -0.513 0.000 2.809 767 D HA 0.190 4.838 4.640 0.013 0.000 0.336 767 D C -0.937 174.757 176.300 -1.009 0.000 1.367 767 D CA 0.168 53.443 54.000 -1.209 0.000 0.815 767 D CB 0.031 40.493 40.800 -0.562 0.000 1.381 767 D HN 0.190 nan 8.370 nan 0.000 0.471 768 D N -0.455 119.356 120.400 -0.980 0.000 2.623 768 D HA 0.192 4.840 4.640 0.013 0.000 0.252 768 D C 0.357 176.509 176.300 -0.246 0.000 1.294 768 D CA -0.320 53.416 54.000 -0.440 0.000 0.824 768 D CB -0.300 40.341 40.800 -0.265 0.000 1.070 768 D HN 0.445 nan 8.370 nan 0.000 0.487 769 V N -1.127 118.644 119.914 -0.239 0.000 2.673 769 V HA 0.148 4.276 4.120 0.013 0.000 0.303 769 V C 1.066 177.109 176.094 -0.084 0.000 1.046 769 V CA -0.252 61.974 62.300 -0.123 0.000 1.126 769 V CB 1.018 32.778 31.823 -0.104 0.000 0.934 769 V HN -0.097 nan 8.190 nan 0.000 0.487 770 K N 2.633 123.005 120.400 -0.047 0.000 2.354 770 K HA 0.420 4.748 4.320 0.013 0.000 0.194 770 K C 0.605 177.167 176.600 -0.063 0.000 1.038 770 K CA 0.912 57.168 56.287 -0.052 0.000 1.052 770 K CB 0.986 33.465 32.500 -0.035 0.000 0.861 770 K HN 1.103 nan 8.250 nan 0.000 0.535 771 G N -0.303 108.484 108.800 -0.021 0.000 2.349 771 G HA2 0.393 4.361 3.960 0.013 0.000 0.294 771 G HA3 0.393 4.361 3.960 0.013 0.000 0.294 771 G C -1.776 173.179 174.900 0.093 0.000 1.380 771 G CA -0.630 44.462 45.100 -0.015 0.000 0.811 771 G HN -0.165 nan 8.290 nan 0.000 0.519 772 V N 0.108 120.079 119.914 0.095 0.000 2.876 772 V HA 0.801 4.929 4.120 0.013 0.000 0.312 772 V C -0.817 175.379 176.094 0.170 0.000 1.085 772 V CA -0.727 61.666 62.300 0.156 0.000 0.945 772 V CB 1.659 33.589 31.823 0.178 0.000 1.017 772 V HN 1.057 nan 8.190 nan 0.000 0.428 773 F N 2.460 122.532 119.950 0.203 0.000 2.546 773 F HA 0.878 5.412 4.527 0.012 0.000 0.320 773 F C -1.350 174.703 175.800 0.423 0.000 1.076 773 F CA -1.367 56.808 58.000 0.292 0.000 0.928 773 F CB 1.561 40.654 39.000 0.155 0.000 1.189 773 F HN 0.392 nan 8.300 nan 0.000 0.465 774 F N 3.001 123.246 119.950 0.491 0.000 2.507 774 F HA 0.848 5.383 4.527 0.013 0.000 0.325 774 F C -1.274 174.696 175.800 0.283 0.000 1.116 774 F CA -1.217 56.914 58.000 0.219 0.000 0.930 774 F CB 1.515 40.542 39.000 0.045 0.000 1.146 774 F HN 0.945 nan 8.300 nan 0.000 0.447 775 A N 5.334 127.802 122.820 -0.586 0.000 2.374 775 A HA 0.594 4.922 4.320 0.013 0.000 0.305 775 A C -2.455 174.756 177.584 -0.623 0.000 1.053 775 A CA -0.457 51.334 52.037 -0.410 0.000 0.726 775 A CB 0.719 19.689 19.000 -0.049 0.000 1.229 775 A HN 0.835 nan 8.150 nan 0.000 0.431 776 W N 3.338 124.289 121.300 -0.582 0.000 2.336 776 W HA 0.697 5.364 4.660 0.013 0.000 0.315 776 W C -0.616 175.788 176.519 -0.191 0.000 1.016 776 W CA -1.239 55.871 57.345 -0.390 0.000 1.318 776 W CB 0.880 30.195 29.460 -0.242 0.000 1.247 776 W HN 0.977 nan 8.180 nan 0.000 0.414 777 A N 5.017 127.835 122.820 -0.003 0.000 2.374 777 A HA 0.691 5.019 4.320 0.013 0.000 0.317 777 A C -1.277 176.346 177.584 0.064 0.000 1.094 777 A CA -0.755 51.209 52.037 -0.120 0.000 0.765 777 A CB 1.845 20.665 19.000 -0.300 0.000 1.268 777 A HN 0.611 nan 8.150 nan 0.000 0.438 778 Q N 1.466 121.296 119.800 0.050 0.000 2.333 778 Q HA 0.418 4.766 4.340 0.013 0.000 0.267 778 Q C -0.581 175.470 176.000 0.086 0.000 1.012 778 Q CA -0.635 55.167 55.803 -0.003 0.000 0.824 778 Q CB 1.262 29.869 28.738 -0.219 0.000 1.290 778 Q HN 0.697 nan 8.270 nan 0.000 0.449 779 K N 2.634 123.037 120.400 0.006 0.000 2.401 779 K HA 0.210 4.538 4.320 0.013 0.000 0.278 779 K C -0.711 175.777 176.600 -0.187 0.000 1.018 779 K CA -0.266 55.872 56.287 -0.248 0.000 0.981 779 K CB 0.616 32.952 32.500 -0.274 0.000 0.933 779 K HN 0.490 nan 8.250 nan 0.000 0.477 780 V N 0.000 119.792 119.914 -0.203 0.000 2.409 780 V HA 0.000 4.128 4.120 0.013 0.000 0.244 780 V CA 0.000 62.220 62.300 -0.133 0.000 1.235 780 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 780 V HN 0.000 nan 8.190 nan 0.000 0.556