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 1hnn_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 0.000 177.303 177.300 0.005 0.000 1.155 514 P CA 0.000 63.104 63.100 0.006 0.000 0.800 514 P CB 0.000 31.703 31.700 0.005 0.000 0.726 515 D N 0.190 120.592 120.400 0.003 0.000 2.351 515 D HA 0.341 4.991 4.640 0.017 0.000 0.251 515 D C 1.079 177.375 176.300 -0.006 0.000 1.137 515 D CA 0.503 54.504 54.000 0.001 0.000 0.879 515 D CB 1.428 42.228 40.800 0.001 0.000 1.181 515 D HN 0.430 nan 8.370 nan 0.000 0.448 516 S N 2.252 117.947 115.700 -0.008 0.000 2.502 516 S HA 0.073 4.553 4.470 0.017 0.000 0.228 516 S C 1.966 176.540 174.600 -0.044 0.000 1.061 516 S CA 0.399 58.583 58.200 -0.027 0.000 0.935 516 S CB -0.031 63.160 63.200 -0.015 0.000 0.809 516 S HN 0.416 nan 8.310 nan 0.000 0.510 517 A N 3.433 126.239 122.820 -0.023 0.000 1.927 517 A HA -0.004 4.326 4.320 0.017 0.000 0.220 517 A C 0.086 177.659 177.584 -0.019 0.000 1.185 517 A CA 1.931 53.957 52.037 -0.017 0.000 0.639 517 A CB -1.980 17.020 19.000 0.000 0.000 0.820 517 A HN 0.528 nan 8.150 nan 0.000 0.451 518 P HA -0.105 nan 4.420 nan 0.000 0.214 518 P C 1.818 179.108 177.300 -0.015 0.000 1.163 518 P CA 1.761 64.856 63.100 -0.008 0.000 0.883 518 P CB -0.397 31.300 31.700 -0.005 0.000 0.788 519 G N -0.390 108.391 108.800 -0.032 0.000 2.433 519 G HA2 -0.275 3.695 3.960 0.017 0.000 0.216 519 G HA3 -0.275 3.695 3.960 0.017 0.000 0.216 519 G C 1.557 176.421 174.900 -0.060 0.000 1.186 519 G CA 0.697 45.774 45.100 -0.038 0.000 0.779 519 G HN 0.286 nan 8.290 nan 0.000 0.543 520 Q N 0.294 120.018 119.800 -0.127 0.000 2.014 520 Q HA -0.150 4.200 4.340 0.017 0.000 0.207 520 Q C 3.031 179.016 176.000 -0.025 0.000 0.993 520 Q CA 1.584 57.295 55.803 -0.154 0.000 0.850 520 Q CB -0.410 28.220 28.738 -0.181 0.000 0.916 520 Q HN 0.458 nan 8.270 nan 0.000 0.417 521 A N 0.971 123.790 122.820 -0.001 0.000 1.986 521 A HA -0.233 4.097 4.320 0.017 0.000 0.220 521 A C 2.248 179.862 177.584 0.050 0.000 1.171 521 A CA 1.845 53.906 52.037 0.039 0.000 0.640 521 A CB -0.826 18.192 19.000 0.031 0.000 0.811 521 A HN 0.454 nan 8.150 nan 0.000 0.451 522 A N -0.676 122.164 122.820 0.033 0.000 1.855 522 A HA 0.055 4.385 4.320 0.017 0.000 0.215 522 A C 2.237 179.858 177.584 0.061 0.000 1.191 522 A CA 1.667 53.727 52.037 0.038 0.000 0.613 522 A CB -0.992 18.022 19.000 0.024 0.000 0.829 522 A HN 0.402 nan 8.150 nan 0.000 0.442 523 V N 0.153 120.112 119.914 0.076 0.000 2.233 523 V HA -0.294 3.836 4.120 0.017 0.000 0.247 523 V C 3.084 179.305 176.094 0.211 0.000 1.050 523 V CA 2.144 64.533 62.300 0.149 0.000 1.010 523 V CB -1.436 30.490 31.823 0.172 0.000 0.637 523 V HN 0.614 nan 8.190 nan 0.000 0.444 524 A N -0.595 122.309 122.820 0.140 0.000 1.986 524 A HA -0.286 4.044 4.320 0.017 0.000 0.220 524 A C 2.558 180.310 177.584 0.279 0.000 1.171 524 A CA 2.504 54.679 52.037 0.229 0.000 0.640 524 A CB -0.767 18.375 19.000 0.237 0.000 0.811 524 A HN 0.531 nan 8.150 nan 0.000 0.451 525 S N -0.589 115.214 115.700 0.170 0.000 2.345 525 S HA 0.020 4.500 4.470 0.017 0.000 0.220 525 S C 2.244 176.910 174.600 0.110 0.000 1.031 525 S CA 1.519 59.796 58.200 0.127 0.000 0.996 525 S CB -0.574 62.672 63.200 0.077 0.000 0.882 525 S HN 0.892 nan 8.310 nan 0.000 0.445 526 A N 0.244 123.102 122.820 0.063 0.000 1.892 526 A HA -0.106 4.224 4.320 0.017 0.000 0.218 526 A C 1.936 179.490 177.584 -0.051 0.000 1.188 526 A CA 1.858 53.870 52.037 -0.041 0.000 0.631 526 A CB -1.369 17.545 19.000 -0.144 0.000 0.822 526 A HN 0.735 nan 8.150 nan 0.000 0.447 527 Y N -0.234 120.144 120.300 0.130 0.000 2.639 527 Y HA -0.126 4.431 4.550 0.012 0.000 0.297 527 Y C 2.473 178.500 175.900 0.212 0.000 1.151 527 Y CA 1.083 59.290 58.100 0.179 0.000 1.335 527 Y CB 0.105 38.657 38.460 0.153 0.000 0.994 527 Y HN 0.308 nan 8.280 nan 0.000 0.548 528 Q N -0.059 119.903 119.800 0.270 0.000 2.436 528 Q HA -0.048 4.302 4.340 0.017 0.000 0.209 528 Q C 2.046 178.146 176.000 0.166 0.000 0.965 528 Q CA 1.082 57.006 55.803 0.201 0.000 0.910 528 Q CB -0.108 28.717 28.738 0.145 0.000 0.980 528 Q HN 0.604 nan 8.270 nan 0.000 0.491 529 R N -0.278 120.313 120.500 0.152 0.000 2.546 529 R HA 0.159 4.509 4.340 0.017 0.000 0.320 529 R C 0.012 176.393 176.300 0.135 0.000 1.021 529 R CA -0.359 55.806 56.100 0.107 0.000 1.088 529 R CB -0.858 29.470 30.300 0.046 0.000 1.278 529 R HN 0.109 nan 8.270 nan 0.000 0.557 530 F N 1.853 121.842 119.950 0.065 0.000 2.504 530 F HA 0.280 4.817 4.527 0.016 0.000 0.369 530 F C 0.158 176.019 175.800 0.102 0.000 1.082 530 F CA -0.060 57.993 58.000 0.088 0.000 1.216 530 F CB 0.985 40.109 39.000 0.206 0.000 1.108 530 F HN 0.272 nan 8.300 nan 0.000 0.554 531 E N 8.424 128.398 120.200 -0.376 0.000 2.101 531 E HA 0.179 4.538 4.350 0.017 0.000 0.260 531 E C -1.918 174.510 176.600 -0.286 0.000 0.897 531 E CA -1.782 54.500 56.400 -0.197 0.000 0.744 531 E CB 1.287 30.922 29.700 -0.108 0.000 1.140 531 E HN 0.462 nan 8.360 nan 0.000 0.419 532 P HA -0.253 nan 4.420 nan 0.000 0.215 532 P C 1.302 178.675 177.300 0.121 0.000 1.163 532 P CA 1.072 64.272 63.100 0.168 0.000 0.894 532 P CB 0.296 32.153 31.700 0.263 0.000 0.791 533 R N -0.636 119.917 120.500 0.088 0.000 2.083 533 R HA -0.098 4.252 4.340 0.017 0.000 0.237 533 R C 2.232 178.555 176.300 0.039 0.000 1.137 533 R CA 1.945 58.092 56.100 0.080 0.000 0.951 533 R CB -1.636 28.713 30.300 0.081 0.000 0.851 533 R HN 0.179 nan 8.270 nan 0.000 0.434 534 A N -0.033 122.789 122.820 0.004 0.000 1.902 534 A HA -0.210 4.120 4.320 0.017 0.000 0.217 534 A C 2.096 179.673 177.584 -0.013 0.000 1.181 534 A CA 1.308 53.336 52.037 -0.014 0.000 0.623 534 A CB -0.785 18.192 19.000 -0.038 0.000 0.818 534 A HN 0.418 nan 8.150 nan 0.000 0.443 535 Y N 0.563 120.762 120.300 -0.167 0.000 2.097 535 Y HA -0.193 4.369 4.550 0.020 0.000 0.282 535 Y C 1.989 177.866 175.900 -0.038 0.000 1.152 535 Y CA 1.850 59.881 58.100 -0.115 0.000 1.136 535 Y CB -0.466 37.890 38.460 -0.173 0.000 0.975 535 Y HN 0.219 nan 8.280 nan 0.000 0.498 536 L N -0.038 121.126 121.223 -0.098 0.000 2.012 536 L HA -0.277 4.073 4.340 0.017 0.000 0.210 536 L C 2.854 179.593 176.870 -0.218 0.000 1.073 536 L CA 1.893 56.577 54.840 -0.260 0.000 0.748 536 L CB -0.638 41.182 42.059 -0.397 0.000 0.891 536 L HN 0.171 nan 8.230 nan 0.000 0.431 537 R N 0.289 120.738 120.500 -0.084 0.000 2.091 537 R HA -0.172 4.178 4.340 0.017 0.000 0.238 537 R C 1.960 178.186 176.300 -0.123 0.000 1.136 537 R CA 1.764 57.843 56.100 -0.035 0.000 0.959 537 R CB -0.217 30.081 30.300 -0.002 0.000 0.856 537 R HN 0.462 nan 8.270 nan 0.000 0.437 538 N N 0.427 119.021 118.700 -0.177 0.000 2.331 538 N HA -0.088 4.662 4.740 0.017 0.000 0.180 538 N C 0.892 176.183 175.510 -0.365 0.000 1.019 538 N CA 0.982 53.907 53.050 -0.209 0.000 0.881 538 N CB -0.108 38.294 38.487 -0.142 0.000 0.972 538 N HN 0.365 nan 8.380 nan 0.000 0.435 539 N N -0.868 117.478 118.700 -0.590 0.000 2.397 539 N HA 0.067 4.817 4.740 0.017 0.000 0.190 539 N C 0.299 175.066 175.510 -1.238 0.000 1.099 539 N CA 0.226 52.695 53.050 -0.968 0.000 0.876 539 N CB 0.331 37.997 38.487 -1.368 0.000 1.143 539 N HN 0.269 nan 8.380 nan 0.000 0.468 540 Y N 0.606 120.717 120.300 -0.316 0.000 2.557 540 Y HA 0.517 5.077 4.550 0.016 0.000 0.247 540 Y C 0.747 176.676 175.900 0.049 0.000 1.164 540 Y CA -0.530 57.465 58.100 -0.176 0.000 1.218 540 Y CB 0.775 38.941 38.460 -0.490 0.000 1.210 540 Y HN -0.082 nan 8.280 nan 0.000 0.529 541 A N 0.354 123.188 122.820 0.023 0.000 2.288 541 A HA 0.705 5.035 4.320 0.017 0.000 0.328 541 A C -2.712 174.847 177.584 -0.041 0.000 1.123 541 A CA -2.079 49.987 52.037 0.047 0.000 0.861 541 A CB 0.563 19.584 19.000 0.035 0.000 1.272 541 A HN -0.120 nan 8.150 nan 0.000 0.490 542 P HA 0.131 nan 4.420 nan 0.000 0.269 542 P C -1.755 175.492 177.300 -0.088 0.000 1.215 542 P CA -0.664 62.393 63.100 -0.072 0.000 0.780 542 P CB 0.255 31.925 31.700 -0.049 0.000 0.898 543 P HA 0.066 nan 4.420 nan 0.000 0.236 543 P C 0.889 178.064 177.300 -0.208 0.000 1.177 543 P CA 0.951 63.943 63.100 -0.180 0.000 0.773 543 P CB 0.451 31.939 31.700 -0.353 0.000 0.878 544 R N -0.171 120.204 120.500 -0.208 0.000 2.153 544 R HA 0.085 4.435 4.340 0.017 0.000 0.218 544 R C 2.161 178.371 176.300 -0.150 0.000 1.072 544 R CA 1.163 57.134 56.100 -0.214 0.000 0.990 544 R CB -0.538 29.586 30.300 -0.293 0.000 0.889 544 R HN 0.183 nan 8.270 nan 0.000 0.452 545 G N 0.629 109.372 108.800 -0.094 0.000 3.314 545 G HA2 -0.089 3.881 3.960 0.017 0.000 0.238 545 G HA3 -0.089 3.881 3.960 0.017 0.000 0.238 545 G C -0.637 174.199 174.900 -0.107 0.000 1.184 545 G CA -0.311 44.805 45.100 0.027 0.000 0.806 545 G HN 0.122 nan 8.290 nan 0.000 0.536 546 D N 0.500 120.816 120.400 -0.140 0.000 2.428 546 D HA 0.267 4.917 4.640 0.017 0.000 0.221 546 D C 1.392 177.567 176.300 -0.207 0.000 1.123 546 D CA -0.460 53.452 54.000 -0.147 0.000 0.869 546 D CB 0.594 41.339 40.800 -0.092 0.000 1.032 546 D HN 0.007 nan 8.370 nan 0.000 0.506 547 L N 2.955 124.006 121.223 -0.288 0.000 2.591 547 L HA 0.079 4.429 4.340 0.017 0.000 0.228 547 L C 1.701 178.427 176.870 -0.240 0.000 1.133 547 L CA -0.302 54.301 54.840 -0.396 0.000 0.880 547 L CB -0.209 41.500 42.059 -0.584 0.000 1.033 547 L HN 0.564 nan 8.230 nan 0.000 0.450 548 C N -0.443 118.783 119.300 -0.122 0.000 2.462 548 C HA -0.096 4.373 4.460 0.017 0.000 0.278 548 C C 1.639 176.616 174.990 -0.021 0.000 1.253 548 C CA 0.060 59.053 59.018 -0.041 0.000 1.713 548 C CB -0.886 26.838 27.740 -0.026 0.000 2.049 548 C HN 0.525 nan 8.230 nan 0.000 0.477 549 N N 2.135 120.817 118.700 -0.029 0.000 2.429 549 N HA 0.008 4.758 4.740 0.017 0.000 0.271 549 N C -1.154 174.356 175.510 0.000 0.000 1.272 549 N CA -1.188 51.863 53.050 0.002 0.000 0.921 549 N CB 0.871 39.369 38.487 0.018 0.000 1.128 549 N HN 0.340 nan 8.380 nan 0.000 0.481 550 P HA -0.117 nan 4.420 nan 0.000 0.219 550 P C -0.237 177.108 177.300 0.076 0.000 1.146 550 P CA 1.162 64.299 63.100 0.062 0.000 0.808 550 P CB 0.407 32.151 31.700 0.074 0.000 0.779 551 N N 0.151 118.900 118.700 0.082 0.000 2.546 551 N HA 0.198 4.948 4.740 0.017 0.000 0.286 551 N C 0.792 176.394 175.510 0.154 0.000 1.259 551 N CA 0.080 53.211 53.050 0.134 0.000 0.939 551 N CB 0.777 39.338 38.487 0.123 0.000 1.243 551 N HN 0.151 nan 8.380 nan 0.000 0.511 552 G N -0.839 107.998 108.800 0.063 0.000 2.705 552 G HA2 0.394 4.364 3.960 0.017 0.000 0.299 552 G HA3 0.394 4.364 3.960 0.017 0.000 0.299 552 G C 1.155 175.959 174.900 -0.161 0.000 1.315 552 G CA -0.517 44.596 45.100 0.022 0.000 1.045 552 G HN -0.045 nan 8.290 nan 0.000 0.517 553 V N 0.403 120.176 119.914 -0.235 0.000 2.244 553 V HA 0.008 4.137 4.120 0.017 0.000 0.244 553 V C 3.076 179.062 176.094 -0.179 0.000 1.042 553 V CA 2.182 64.217 62.300 -0.442 0.000 1.006 553 V CB -1.650 30.050 31.823 -0.204 0.000 0.641 553 V HN 0.809 nan 8.190 nan 0.000 0.446 554 G N 1.458 110.185 108.800 -0.122 0.000 2.599 554 G HA2 -0.254 3.716 3.960 0.017 0.000 0.219 554 G HA3 -0.254 3.716 3.960 0.017 0.000 0.219 554 G C -0.070 174.759 174.900 -0.118 0.000 1.193 554 G CA 1.716 46.773 45.100 -0.073 0.000 0.778 554 G HN 0.540 nan 8.290 nan 0.000 0.589 555 P HA -0.150 nan 4.420 nan 0.000 0.215 555 P C 1.396 178.682 177.300 -0.023 0.000 1.157 555 P CA 1.319 64.302 63.100 -0.196 0.000 0.868 555 P CB -0.156 31.442 31.700 -0.170 0.000 0.788 556 W N 1.249 122.413 121.300 -0.227 0.000 2.335 556 W HA -0.180 4.490 4.660 0.016 0.000 0.311 556 W C 2.115 178.522 176.519 -0.186 0.000 1.213 556 W CA 1.834 59.041 57.345 -0.231 0.000 1.274 556 W CB -0.566 28.602 29.460 -0.487 0.000 1.148 556 W HN -0.191 nan 8.180 nan 0.000 0.498 557 K N -0.145 120.248 120.400 -0.011 0.000 1.991 557 K HA -0.214 4.116 4.320 0.017 0.000 0.212 557 K C 2.059 178.538 176.600 -0.201 0.000 1.049 557 K CA 2.132 58.348 56.287 -0.119 0.000 0.932 557 K CB -0.940 31.668 32.500 0.179 0.000 0.717 557 K HN 0.232 nan 8.250 nan 0.000 0.441 558 L N 0.640 121.854 121.223 -0.016 0.000 2.043 558 L HA -0.238 4.112 4.340 0.017 0.000 0.212 558 L C 2.777 179.591 176.870 -0.093 0.000 1.075 558 L CA 1.300 56.161 54.840 0.036 0.000 0.752 558 L CB -0.497 41.667 42.059 0.174 0.000 0.891 558 L HN 0.254 nan 8.230 nan 0.000 0.432 559 R N -0.318 120.084 120.500 -0.163 0.000 2.070 559 R HA -0.188 4.162 4.340 0.017 0.000 0.233 559 R C 2.486 178.542 176.300 -0.406 0.000 1.137 559 R CA 2.170 58.139 56.100 -0.217 0.000 0.945 559 R CB -0.442 29.739 30.300 -0.198 0.000 0.845 559 R HN 0.413 nan 8.270 nan 0.000 0.430 560 C N 0.627 119.488 119.300 -0.732 0.000 2.413 560 C HA -0.113 4.357 4.460 0.017 0.000 0.276 560 C C 2.694 177.090 174.990 -0.989 0.000 1.236 560 C CA 0.638 58.990 59.018 -1.110 0.000 1.735 560 C CB -1.007 25.578 27.740 -1.924 0.000 2.031 560 C HN 0.492 nan 8.230 nan 0.000 0.474 561 L N 0.979 121.789 121.223 -0.689 0.000 1.994 561 L HA -0.158 4.192 4.340 0.017 0.000 0.208 561 L C 2.930 179.762 176.870 -0.063 0.000 1.071 561 L CA 1.735 56.402 54.840 -0.287 0.000 0.745 561 L CB -0.938 41.114 42.059 -0.011 0.000 0.892 561 L HN 0.343 nan 8.230 nan 0.000 0.431 562 A N -0.386 122.408 122.820 -0.043 0.000 1.873 562 A HA -0.301 4.029 4.320 0.017 0.000 0.218 562 A C 2.204 179.762 177.584 -0.043 0.000 1.193 562 A CA 1.968 54.021 52.037 0.027 0.000 0.629 562 A CB -0.737 18.259 19.000 -0.007 0.000 0.826 562 A HN 0.504 nan 8.150 nan 0.000 0.447 563 Q N -1.135 118.577 119.800 -0.147 0.000 2.152 563 Q HA -0.164 4.186 4.340 0.017 0.000 0.206 563 Q C 2.214 178.077 176.000 -0.228 0.000 0.985 563 Q CA 2.008 57.718 55.803 -0.155 0.000 0.863 563 Q CB -0.456 28.180 28.738 -0.170 0.000 0.904 563 Q HN 0.721 nan 8.270 nan 0.000 0.422 564 T N 0.331 114.658 114.554 -0.379 0.000 2.737 564 T HA -0.090 4.270 4.350 0.017 0.000 0.265 564 T C 1.344 175.611 174.700 -0.722 0.000 1.038 564 T CA 1.059 62.746 62.100 -0.688 0.000 1.144 564 T CB -0.278 68.086 68.868 -0.841 0.000 0.866 564 T HN 0.213 nan 8.240 nan 0.000 0.434 565 F N 1.417 121.115 119.950 -0.420 0.000 2.407 565 F HA 0.173 4.710 4.527 0.016 0.000 0.299 565 F C 2.516 178.107 175.800 -0.350 0.000 1.097 565 F CA 0.298 57.996 58.000 -0.504 0.000 1.422 565 F CB -0.401 38.312 39.000 -0.478 0.000 1.067 565 F HN 0.116 nan 8.300 nan 0.000 0.539 566 A N 0.080 122.876 122.820 -0.039 0.000 2.070 566 A HA -0.189 4.141 4.320 0.017 0.000 0.220 566 A C 2.233 179.805 177.584 -0.020 0.000 1.159 566 A CA 1.934 53.977 52.037 0.009 0.000 0.656 566 A CB -1.308 17.689 19.000 -0.007 0.000 0.800 566 A HN 0.404 nan 8.150 nan 0.000 0.453 567 T N -4.042 110.454 114.554 -0.097 0.000 3.085 567 T HA 0.305 4.665 4.350 0.017 0.000 0.263 567 T C 1.575 176.264 174.700 -0.018 0.000 1.127 567 T CA 1.152 63.227 62.100 -0.042 0.000 1.103 567 T CB -0.409 68.443 68.868 -0.027 0.000 0.921 567 T HN 1.643 nan 8.240 nan 0.000 0.510 568 G N 1.494 110.264 108.800 -0.052 0.000 2.175 568 G HA2 -0.315 3.655 3.960 0.017 0.000 0.265 568 G HA3 -0.315 3.655 3.960 0.017 0.000 0.265 568 G C 0.623 175.505 174.900 -0.029 0.000 0.979 568 G CA 0.556 45.653 45.100 -0.006 0.000 0.663 568 G HN 0.622 nan 8.290 nan 0.000 0.533 569 E N -0.879 119.286 120.200 -0.057 0.000 2.435 569 E HA 0.195 4.555 4.350 0.017 0.000 0.195 569 E C 0.472 176.963 176.600 -0.181 0.000 1.029 569 E CA 0.515 56.911 56.400 -0.006 0.000 0.865 569 E CB 0.535 30.348 29.700 0.187 0.000 0.833 569 E HN 0.375 nan 8.360 nan 0.000 0.510 570 V N 2.109 121.854 119.914 -0.281 0.000 2.275 570 V HA 0.226 4.356 4.120 0.017 0.000 0.272 570 V C -0.204 175.876 176.094 -0.024 0.000 1.028 570 V CA -0.418 61.735 62.300 -0.247 0.000 0.810 570 V CB 0.704 32.289 31.823 -0.396 0.000 1.043 570 V HN 0.133 nan 8.190 nan 0.000 0.453 571 S N 2.670 118.353 115.700 -0.028 0.000 2.672 571 S HA 1.026 5.506 4.470 0.017 0.000 0.271 571 S C -0.263 174.172 174.600 -0.275 0.000 1.171 571 S CA -0.171 57.786 58.200 -0.404 0.000 0.817 571 S CB 2.197 65.272 63.200 -0.208 0.000 1.150 571 S HN 1.582 nan 8.310 nan 0.000 0.478 572 G N -0.549 107.978 108.800 -0.454 0.000 2.350 572 G HA2 0.513 4.483 3.960 0.017 0.000 0.276 572 G HA3 0.513 4.483 3.960 0.017 0.000 0.276 572 G C 0.083 174.952 174.900 -0.052 0.000 1.313 572 G CA 0.581 45.636 45.100 -0.074 0.000 0.903 572 G HN 1.289 nan 8.290 nan 0.000 0.490 573 R N -1.180 119.396 120.500 0.126 0.000 2.146 573 R HA 0.640 4.990 4.340 0.017 0.000 0.206 573 R C 1.353 177.818 176.300 0.276 0.000 1.049 573 R CA 2.218 58.402 56.100 0.139 0.000 1.029 573 R CB -0.534 29.820 30.300 0.089 0.000 0.949 573 R HN 1.005 nan 8.270 nan 0.000 0.471 574 T N 0.515 115.261 114.554 0.320 0.000 2.823 574 T HA 0.674 5.034 4.350 0.017 0.000 0.279 574 T C -1.046 173.744 174.700 0.150 0.000 0.998 574 T CA -0.320 61.921 62.100 0.236 0.000 0.994 574 T CB 1.177 70.118 68.868 0.121 0.000 0.960 574 T HN 0.360 nan 8.240 nan 0.000 0.448 575 L N 3.787 124.963 121.223 -0.080 0.000 2.455 575 L HA 0.736 5.086 4.340 0.017 0.000 0.264 575 L C -1.851 174.900 176.870 -0.199 0.000 0.968 575 L CA -0.834 53.783 54.840 -0.371 0.000 0.827 575 L CB 1.449 42.945 42.059 -0.938 0.000 1.317 575 L HN 0.640 nan 8.230 nan 0.000 0.407 576 I N 2.987 123.454 120.570 -0.171 0.000 2.498 576 I HA 0.346 4.526 4.170 0.017 0.000 0.290 576 I C -1.313 174.729 176.117 -0.126 0.000 1.032 576 I CA -0.541 60.690 61.300 -0.115 0.000 1.073 576 I CB 2.013 39.971 38.000 -0.070 0.000 1.251 576 I HN 0.545 nan 8.210 nan 0.000 0.426 577 D N 6.914 127.240 120.400 -0.124 0.000 2.280 577 D HA 0.353 5.003 4.640 0.017 0.000 0.236 577 D C -0.640 175.594 176.300 -0.109 0.000 1.082 577 D CA -0.307 53.614 54.000 -0.132 0.000 0.834 577 D CB 1.005 41.707 40.800 -0.163 0.000 1.100 577 D HN 0.142 nan 8.370 nan 0.000 0.486 578 I N 3.625 124.133 120.570 -0.103 0.000 2.312 578 I HA 0.318 4.498 4.170 0.017 0.000 0.291 578 I C 1.349 177.407 176.117 -0.099 0.000 1.031 578 I CA -0.348 60.896 61.300 -0.094 0.000 1.293 578 I CB 0.345 38.290 38.000 -0.092 0.000 1.403 578 I HN 0.784 nan 8.210 nan 0.000 0.484 579 G N 4.683 113.423 108.800 -0.101 0.000 2.324 579 G HA2 -0.261 3.709 3.960 0.017 0.000 0.292 579 G HA3 -0.261 3.709 3.960 0.017 0.000 0.292 579 G C 0.949 175.791 174.900 -0.096 0.000 1.079 579 G CA 0.463 45.496 45.100 -0.111 0.000 1.026 579 G HN 0.613 nan 8.290 nan 0.000 0.506 580 S N -0.361 115.277 115.700 -0.104 0.000 2.374 580 S HA 0.203 4.683 4.470 0.017 0.000 0.227 580 S C 2.478 177.027 174.600 -0.084 0.000 1.037 580 S CA 1.749 59.875 58.200 -0.123 0.000 1.024 580 S CB -0.463 62.656 63.200 -0.135 0.000 0.861 580 S HN 2.494 nan 8.310 nan 0.000 0.456 581 G N 1.611 110.368 108.800 -0.071 0.000 2.539 581 G HA2 -0.243 3.727 3.960 0.017 0.000 0.256 581 G HA3 -0.243 3.727 3.960 0.017 0.000 0.256 581 G C -2.481 172.444 174.900 0.041 0.000 1.233 581 G CA 0.066 45.148 45.100 -0.030 0.000 0.936 581 G HN 0.354 nan 8.290 nan 0.000 0.571 582 P HA 0.231 nan 4.420 nan 0.000 0.269 582 P C 0.462 177.823 177.300 0.101 0.000 1.478 582 P CA 1.182 64.379 63.100 0.163 0.000 1.045 582 P CB 0.307 32.172 31.700 0.275 0.000 1.512 583 T N -3.928 110.590 114.554 -0.061 0.000 2.945 583 T HA 0.480 4.840 4.350 0.017 0.000 0.286 583 T C 0.554 174.759 174.700 -0.825 0.000 1.025 583 T CA -0.583 61.269 62.100 -0.414 0.000 1.039 583 T CB 2.032 70.667 68.868 -0.387 0.000 1.068 583 T HN -0.241 nan 8.240 nan 0.000 0.497 584 V N 1.130 120.116 119.914 -1.547 0.000 3.426 584 V HA 0.095 4.225 4.120 0.017 0.000 0.271 584 V C 1.595 176.967 176.094 -1.203 0.000 1.530 584 V CA 0.050 61.524 62.300 -1.377 0.000 1.021 584 V CB -0.602 30.146 31.823 -1.790 0.000 0.824 584 V HN 0.973 nan 8.190 nan 0.000 0.432 585 Y N 1.843 121.377 120.300 -1.276 0.000 2.298 585 Y HA -0.294 4.266 4.550 0.016 0.000 0.287 585 Y C 1.942 177.647 175.900 -0.325 0.000 1.164 585 Y CA 1.918 59.627 58.100 -0.652 0.000 1.229 585 Y CB -0.858 37.240 38.460 -0.604 0.000 0.977 585 Y HN 0.423 nan 8.280 nan 0.000 0.538 586 Q N 0.816 119.793 119.800 -1.371 0.000 2.436 586 Q HA 0.085 4.435 4.340 0.017 0.000 0.209 586 Q C 1.542 177.314 176.000 -0.378 0.000 0.965 586 Q CA 1.324 56.664 55.803 -0.773 0.000 0.910 586 Q CB -0.266 28.003 28.738 -0.781 0.000 0.980 586 Q HN 0.611 nan 8.270 nan 0.000 0.491 587 L N -0.969 120.010 121.223 -0.407 0.000 2.590 587 L HA 0.087 4.437 4.340 0.017 0.000 0.227 587 L C 1.054 177.799 176.870 -0.209 0.000 1.099 587 L CA -0.264 54.410 54.840 -0.278 0.000 0.872 587 L CB -0.025 41.862 42.059 -0.286 0.000 1.088 587 L HN 0.192 nan 8.230 nan 0.000 0.479 588 L N 0.320 121.439 121.223 -0.173 0.000 1.991 588 L HA -0.270 4.080 4.340 0.017 0.000 0.221 588 L C 2.459 179.286 176.870 -0.073 0.000 1.079 588 L CA 1.955 56.755 54.840 -0.065 0.000 0.778 588 L CB -1.141 40.936 42.059 0.030 0.000 0.893 588 L HN 0.169 nan 8.230 nan 0.000 0.437 589 S N -1.303 114.340 115.700 -0.095 0.000 2.562 589 S HA 0.129 4.609 4.470 0.017 0.000 0.221 589 S C 1.886 176.185 174.600 -0.502 0.000 0.975 589 S CA 0.553 58.667 58.200 -0.143 0.000 0.918 589 S CB 0.008 63.216 63.200 0.013 0.000 0.772 589 S HN 0.471 nan 8.310 nan 0.000 0.531 590 A N 0.551 122.964 122.820 -0.677 0.000 1.984 590 A HA -0.024 4.306 4.320 0.017 0.000 0.214 590 A C 2.273 179.699 177.584 -0.264 0.000 1.173 590 A CA 0.861 52.303 52.037 -0.990 0.000 0.673 590 A CB -1.261 17.353 19.000 -0.643 0.000 0.830 590 A HN 0.642 nan 8.150 nan 0.000 0.453 591 C N 1.252 120.452 119.300 -0.167 0.000 2.363 591 C HA -0.203 4.267 4.460 0.017 0.000 0.274 591 C C 2.697 177.655 174.990 -0.053 0.000 1.183 591 C CA 2.074 61.058 59.018 -0.056 0.000 1.771 591 C CB -1.496 26.220 27.740 -0.040 0.000 2.059 591 C HN 0.700 nan 8.230 nan 0.000 0.455 592 S N -1.199 114.422 115.700 -0.131 0.000 2.805 592 S HA 0.025 4.505 4.470 0.017 0.000 0.230 592 S C 0.876 175.182 174.600 -0.491 0.000 0.968 592 S CA 0.787 58.831 58.200 -0.259 0.000 0.976 592 S CB -0.871 62.152 63.200 -0.295 0.000 0.787 592 S HN 0.899 nan 8.310 nan 0.000 0.533 593 H N -0.917 118.069 119.070 -0.140 0.000 3.540 593 H HA 0.361 4.926 4.556 0.016 0.000 0.259 593 H C -1.085 173.873 175.328 -0.617 0.000 1.197 593 H CA -0.206 55.663 56.048 -0.298 0.000 1.136 593 H CB 0.549 30.150 29.762 -0.269 0.000 1.605 593 H HN 0.404 nan 8.280 nan 0.000 0.657 594 F N 0.756 120.716 119.950 0.017 0.000 2.573 594 F HA 0.227 4.765 4.527 0.018 0.000 0.316 594 F C 1.025 176.821 175.800 -0.007 0.000 1.148 594 F CA -0.711 57.300 58.000 0.019 0.000 0.940 594 F CB 2.023 41.037 39.000 0.023 0.000 1.214 594 F HN -0.167 nan 8.300 nan 0.000 0.448 595 E N -0.082 120.189 120.200 0.118 0.000 2.152 595 E HA -0.094 4.266 4.350 0.017 0.000 0.192 595 E C -0.036 176.615 176.600 0.085 0.000 0.983 595 E CA 0.858 57.300 56.400 0.069 0.000 0.818 595 E CB 0.314 30.036 29.700 0.037 0.000 0.758 595 E HN 0.297 nan 8.360 nan 0.000 0.467 596 D N 0.442 120.916 120.400 0.124 0.000 2.471 596 D HA 0.272 4.922 4.640 0.017 0.000 0.245 596 D C -1.093 175.252 176.300 0.075 0.000 1.116 596 D CA -0.389 53.662 54.000 0.085 0.000 0.853 596 D CB 0.802 41.644 40.800 0.071 0.000 1.123 596 D HN -0.054 nan 8.370 nan 0.000 0.540 597 I N 2.299 122.891 120.570 0.036 0.000 2.474 597 I HA 0.258 4.438 4.170 0.017 0.000 0.294 597 I C 0.055 176.160 176.117 -0.021 0.000 1.005 597 I CA -0.564 60.728 61.300 -0.013 0.000 1.113 597 I CB 2.303 40.287 38.000 -0.027 0.000 1.289 597 I HN 0.137 nan 8.210 nan 0.000 0.436 598 T N 6.910 121.437 114.554 -0.045 0.000 2.807 598 T HA 0.575 4.935 4.350 0.017 0.000 0.279 598 T C -0.208 174.455 174.700 -0.061 0.000 0.993 598 T CA -0.547 61.530 62.100 -0.039 0.000 0.970 598 T CB 1.342 70.190 68.868 -0.033 0.000 0.950 598 T HN 0.376 nan 8.240 nan 0.000 0.441 599 M N 2.635 122.204 119.600 -0.052 0.000 2.598 599 M HA 0.642 5.132 4.480 0.017 0.000 0.317 599 M C 0.076 176.343 176.300 -0.055 0.000 1.201 599 M CA -0.741 54.517 55.300 -0.070 0.000 0.971 599 M CB 2.236 34.794 32.600 -0.071 0.000 1.657 599 M HN 0.800 nan 8.290 nan 0.000 0.470 600 T N -1.637 112.878 114.554 -0.065 0.000 2.853 600 T HA 0.728 5.088 4.350 0.017 0.000 0.311 600 T C -1.716 172.949 174.700 -0.059 0.000 1.307 600 T CA -0.848 61.221 62.100 -0.052 0.000 1.019 600 T CB 2.538 71.375 68.868 -0.051 0.000 1.264 600 T HN 0.737 nan 8.240 nan 0.000 0.497 601 D N -0.655 119.718 120.400 -0.045 0.000 2.722 601 D HA 0.385 5.035 4.640 0.017 0.000 0.231 601 D C -0.135 176.160 176.300 -0.009 0.000 1.218 601 D CA -0.648 53.324 54.000 -0.047 0.000 0.753 601 D CB 1.375 42.135 40.800 -0.068 0.000 1.471 601 D HN 0.394 nan 8.370 nan 0.000 0.455 602 F N 2.221 122.062 119.950 -0.182 0.000 2.084 602 F HA 0.274 4.809 4.527 0.012 0.000 0.296 602 F C 0.306 176.036 175.800 -0.116 0.000 1.111 602 F CA 1.039 58.942 58.000 -0.161 0.000 1.224 602 F CB 0.066 38.923 39.000 -0.239 0.000 0.991 602 F HN 0.323 nan 8.300 nan 0.000 0.471 603 L N 1.484 122.641 121.223 -0.110 0.000 2.367 603 L HA 0.118 4.468 4.340 0.017 0.000 0.275 603 L C 1.445 178.261 176.870 -0.090 0.000 1.129 603 L CA -0.013 54.746 54.840 -0.134 0.000 0.839 603 L CB 1.184 43.226 42.059 -0.027 0.000 1.133 603 L HN 0.253 nan 8.230 nan 0.000 0.453 604 E N 2.285 122.432 120.200 -0.089 0.000 2.299 604 E HA -0.111 4.249 4.350 0.017 0.000 0.193 604 E C 1.459 178.069 176.600 0.017 0.000 0.998 604 E CA 0.802 57.176 56.400 -0.042 0.000 0.851 604 E CB -0.019 29.650 29.700 -0.052 0.000 0.795 604 E HN 0.530 nan 8.360 nan 0.000 0.492 605 V N -0.511 119.432 119.914 0.047 0.000 2.594 605 V HA -0.212 3.918 4.120 0.017 0.000 0.253 605 V C 1.783 177.951 176.094 0.125 0.000 1.069 605 V CA 1.807 64.166 62.300 0.098 0.000 1.082 605 V CB -0.713 31.195 31.823 0.142 0.000 0.680 605 V HN 0.189 nan 8.190 nan 0.000 0.469 606 N N 0.985 119.751 118.700 0.111 0.000 2.207 606 N HA -0.010 4.740 4.740 0.017 0.000 0.182 606 N C 2.021 177.580 175.510 0.082 0.000 1.020 606 N CA 1.403 54.524 53.050 0.118 0.000 0.858 606 N CB -0.334 38.189 38.487 0.060 0.000 0.991 606 N HN 0.514 nan 8.380 nan 0.000 0.427 607 R N 0.984 121.510 120.500 0.043 0.000 2.159 607 R HA -0.061 4.289 4.340 0.017 0.000 0.237 607 R C 1.881 178.220 176.300 0.066 0.000 1.131 607 R CA 0.940 57.062 56.100 0.037 0.000 0.982 607 R CB -0.062 30.244 30.300 0.009 0.000 0.868 607 R HN 0.460 nan 8.270 nan 0.000 0.453 608 Q N -0.097 119.749 119.800 0.077 0.000 2.163 608 Q HA -0.129 4.221 4.340 0.017 0.000 0.198 608 Q C 1.808 177.885 176.000 0.129 0.000 0.954 608 Q CA 0.755 56.613 55.803 0.091 0.000 0.851 608 Q CB 0.069 28.857 28.738 0.083 0.000 0.928 608 Q HN 0.126 nan 8.270 nan 0.000 0.459 609 E N 1.462 121.750 120.200 0.147 0.000 2.110 609 E HA -0.133 4.227 4.350 0.017 0.000 0.193 609 E C 1.754 178.491 176.600 0.228 0.000 0.988 609 E CA 1.044 57.559 56.400 0.193 0.000 0.804 609 E CB -0.185 29.636 29.700 0.202 0.000 0.745 609 E HN 0.283 nan 8.360 nan 0.000 0.458 610 L N -1.002 120.329 121.223 0.181 0.000 2.156 610 L HA 0.031 4.381 4.340 0.017 0.000 0.208 610 L C 2.325 179.338 176.870 0.237 0.000 1.095 610 L CA 0.946 55.903 54.840 0.194 0.000 0.770 610 L CB -0.491 41.627 42.059 0.098 0.000 0.914 610 L HN 0.267 nan 8.230 nan 0.000 0.439 611 G N -0.330 108.573 108.800 0.171 0.000 2.448 611 G HA2 -0.174 3.796 3.960 0.017 0.000 0.218 611 G HA3 -0.174 3.796 3.960 0.017 0.000 0.218 611 G C 1.761 176.756 174.900 0.158 0.000 1.135 611 G CA 0.112 45.297 45.100 0.142 0.000 0.784 611 G HN 0.258 nan 8.290 nan 0.000 0.543 612 R N -1.214 119.403 120.500 0.195 0.000 2.073 612 R HA -0.046 4.304 4.340 0.017 0.000 0.229 612 R C 2.234 178.676 176.300 0.237 0.000 1.120 612 R CA 1.087 57.301 56.100 0.189 0.000 0.967 612 R CB -0.348 30.072 30.300 0.201 0.000 0.862 612 R HN 0.508 nan 8.270 nan 0.000 0.436 613 W N 1.177 122.565 121.300 0.147 0.000 2.381 613 W HA -0.148 4.521 4.660 0.016 0.000 0.301 613 W C 1.594 178.185 176.519 0.120 0.000 1.205 613 W CA 0.864 58.313 57.345 0.174 0.000 1.285 613 W CB -0.214 29.388 29.460 0.236 0.000 1.133 613 W HN -0.057 nan 8.180 nan 0.000 0.521 614 L N 0.729 122.078 121.223 0.209 0.000 2.042 614 L HA -0.233 4.117 4.340 0.017 0.000 0.210 614 L C 2.265 179.076 176.870 -0.097 0.000 1.076 614 L CA 1.980 56.829 54.840 0.015 0.000 0.749 614 L CB -1.401 40.730 42.059 0.120 0.000 0.893 614 L HN 0.166 nan 8.230 nan 0.000 0.432 615 Q N -0.772 119.010 119.800 -0.029 0.000 2.444 615 Q HA -0.066 4.284 4.340 0.017 0.000 0.206 615 Q C 0.137 176.092 176.000 -0.076 0.000 0.948 615 Q CA 0.115 55.895 55.803 -0.039 0.000 0.946 615 Q CB 0.061 28.803 28.738 0.007 0.000 1.027 615 Q HN 0.390 nan 8.270 nan 0.000 0.513 616 E N 1.478 121.590 120.200 -0.147 0.000 2.297 616 E HA -0.219 4.141 4.350 0.017 0.000 0.228 616 E C -1.159 175.415 176.600 -0.043 0.000 1.213 616 E CA 0.051 56.354 56.400 -0.161 0.000 0.712 616 E CB -0.631 28.962 29.700 -0.177 0.000 1.202 616 E HN 0.438 nan 8.360 nan 0.000 0.376 617 E N -0.579 119.628 120.200 0.011 0.000 2.349 617 E HA 0.112 4.472 4.350 0.017 0.000 0.265 617 E C -1.568 175.066 176.600 0.058 0.000 1.064 617 E CA -1.512 54.911 56.400 0.038 0.000 0.886 617 E CB 0.658 30.392 29.700 0.057 0.000 1.036 617 E HN 0.078 nan 8.360 nan 0.000 0.413 618 P HA -0.141 nan 4.420 nan 0.000 0.215 618 P C 1.308 178.643 177.300 0.057 0.000 1.157 618 P CA 1.179 64.307 63.100 0.046 0.000 0.863 618 P CB 0.060 31.779 31.700 0.033 0.000 0.787 619 G N 0.079 108.918 108.800 0.065 0.000 2.475 619 G HA2 -0.151 3.819 3.960 0.017 0.000 0.220 619 G HA3 -0.151 3.819 3.960 0.017 0.000 0.220 619 G C 0.763 175.732 174.900 0.115 0.000 1.125 619 G CA 0.615 45.761 45.100 0.077 0.000 0.755 619 G HN 0.529 nan 8.290 nan 0.000 0.565 620 A N -0.352 122.561 122.820 0.155 0.000 2.536 620 A HA 0.364 4.694 4.320 0.017 0.000 0.234 620 A C -0.039 177.694 177.584 0.249 0.000 1.076 620 A CA -0.435 51.755 52.037 0.256 0.000 0.769 620 A CB -0.020 19.178 19.000 0.329 0.000 1.020 620 A HN 0.364 nan 8.150 nan 0.000 0.508 621 F N 1.160 121.209 119.950 0.166 0.000 2.484 621 F HA 0.280 4.817 4.527 0.017 0.000 0.360 621 F C 0.676 176.449 175.800 -0.046 0.000 1.101 621 F CA -0.096 57.881 58.000 -0.037 0.000 1.251 621 F CB 0.435 39.321 39.000 -0.190 0.000 1.132 621 F HN 0.665 nan 8.300 nan 0.000 0.570 622 N N 5.342 123.533 118.700 -0.849 0.000 2.420 622 N HA 0.087 4.837 4.740 0.017 0.000 0.249 622 N C -0.672 174.501 175.510 -0.562 0.000 1.033 622 N CA -0.374 52.397 53.050 -0.465 0.000 0.944 622 N CB 0.207 38.457 38.487 -0.394 0.000 1.113 622 N HN 0.661 nan 8.380 nan 0.000 0.502 623 W N 2.184 123.553 121.300 0.115 0.000 3.330 623 W HA 0.127 4.796 4.660 0.015 0.000 0.348 623 W C 2.008 178.592 176.519 0.109 0.000 1.205 623 W CA -0.213 57.251 57.345 0.199 0.000 1.841 623 W CB -0.069 29.480 29.460 0.149 0.000 1.084 623 W HN 0.671 nan 8.180 nan 0.000 0.665 624 S N 0.312 115.999 115.700 -0.021 0.000 2.380 624 S HA -0.324 4.156 4.470 0.017 0.000 0.229 624 S C 1.868 176.260 174.600 -0.346 0.000 1.043 624 S CA 1.448 59.328 58.200 -0.533 0.000 1.038 624 S CB -0.449 62.075 63.200 -1.127 0.000 0.872 624 S HN 0.100 nan 8.310 nan 0.000 0.456 625 M N 0.405 119.908 119.600 -0.162 0.000 2.117 625 M HA 0.008 4.498 4.480 0.017 0.000 0.262 625 M C 2.091 178.364 176.300 -0.045 0.000 1.065 625 M CA 1.377 56.596 55.300 -0.135 0.000 1.114 625 M CB -1.728 30.778 32.600 -0.157 0.000 1.361 625 M HN 0.376 nan 8.290 nan 0.000 0.408 626 Y N 0.486 120.872 120.300 0.144 0.000 2.220 626 Y HA -0.081 4.479 4.550 0.018 0.000 0.291 626 Y C 2.780 178.808 175.900 0.213 0.000 1.129 626 Y CA 1.482 59.721 58.100 0.232 0.000 1.161 626 Y CB -0.843 37.855 38.460 0.397 0.000 0.997 626 Y HN 0.231 nan 8.280 nan 0.000 0.522 627 S N -0.321 115.595 115.700 0.359 0.000 2.359 627 S HA -0.249 4.231 4.470 0.017 0.000 0.224 627 S C 2.002 176.765 174.600 0.273 0.000 1.035 627 S CA 1.326 59.722 58.200 0.328 0.000 1.018 627 S CB -0.318 63.147 63.200 0.443 0.000 0.876 627 S HN 0.391 nan 8.310 nan 0.000 0.448 628 Q N 0.825 120.724 119.800 0.165 0.000 2.020 628 Q HA -0.163 4.187 4.340 0.017 0.000 0.202 628 Q C 2.047 178.120 176.000 0.121 0.000 0.982 628 Q CA 1.835 57.725 55.803 0.145 0.000 0.838 628 Q CB -0.682 28.054 28.738 -0.002 0.000 0.899 628 Q HN 0.702 nan 8.270 nan 0.000 0.423 629 H N 0.022 119.107 119.070 0.025 0.000 2.352 629 H HA -0.065 4.501 4.556 0.017 0.000 0.299 629 H C 1.738 177.092 175.328 0.044 0.000 1.097 629 H CA 2.050 58.102 56.048 0.008 0.000 1.311 629 H CB -0.036 29.693 29.762 -0.054 0.000 1.377 629 H HN 0.314 nan 8.280 nan 0.000 0.504 630 A N -0.341 122.575 122.820 0.160 0.000 1.883 630 A HA -0.218 4.112 4.320 0.017 0.000 0.217 630 A C 2.727 180.339 177.584 0.046 0.000 1.186 630 A CA 1.609 53.712 52.037 0.111 0.000 0.624 630 A CB -1.251 17.839 19.000 0.149 0.000 0.822 630 A HN 0.645 nan 8.150 nan 0.000 0.444 631 C N -0.988 118.357 119.300 0.075 0.000 2.413 631 C HA -0.075 4.395 4.460 0.017 0.000 0.277 631 C C 2.546 177.537 174.990 0.001 0.000 1.265 631 C CA 0.967 60.019 59.018 0.057 0.000 1.752 631 C CB -1.549 26.256 27.740 0.109 0.000 1.998 631 C HN 0.673 nan 8.230 nan 0.000 0.489 632 L N 0.421 121.616 121.223 -0.045 0.000 1.989 632 L HA -0.162 4.188 4.340 0.017 0.000 0.211 632 L C 2.410 179.196 176.870 -0.141 0.000 1.071 632 L CA 1.908 56.678 54.840 -0.118 0.000 0.749 632 L CB -0.351 41.563 42.059 -0.242 0.000 0.890 632 L HN 0.353 nan 8.230 nan 0.000 0.431 633 I N -0.460 120.001 120.570 -0.182 0.000 2.315 633 I HA -0.285 3.895 4.170 0.017 0.000 0.248 633 I C 2.226 178.313 176.117 -0.051 0.000 1.117 633 I CA 1.207 62.434 61.300 -0.122 0.000 1.404 633 I CB -0.296 37.649 38.000 -0.092 0.000 1.071 633 I HN 0.320 nan 8.210 nan 0.000 0.419 634 E N 0.758 120.942 120.200 -0.026 0.000 2.268 634 E HA -0.087 4.273 4.350 0.017 0.000 0.195 634 E C 1.518 178.114 176.600 -0.007 0.000 0.995 634 E CA 0.627 57.025 56.400 -0.003 0.000 0.836 634 E CB -0.131 29.575 29.700 0.010 0.000 0.763 634 E HN 0.610 nan 8.360 nan 0.000 0.491 635 G N 1.729 110.519 108.800 -0.016 0.000 2.203 635 G HA2 -0.313 3.657 3.960 0.017 0.000 0.263 635 G HA3 -0.313 3.657 3.960 0.017 0.000 0.263 635 G C 0.726 175.622 174.900 -0.008 0.000 1.012 635 G CA 0.673 45.765 45.100 -0.013 0.000 0.749 635 G HN 0.133 nan 8.290 nan 0.000 0.512 636 K N 0.061 120.457 120.400 -0.007 0.000 2.374 636 K HA 0.299 4.629 4.320 0.017 0.000 0.196 636 K C 1.797 178.393 176.600 -0.007 0.000 1.023 636 K CA 0.462 56.744 56.287 -0.009 0.000 1.103 636 K CB 0.236 32.727 32.500 -0.015 0.000 0.848 636 K HN 1.357 nan 8.250 nan 0.000 0.528 637 G N 2.715 111.514 108.800 -0.002 0.000 2.225 637 G HA2 -0.328 3.642 3.960 0.017 0.000 0.267 637 G HA3 -0.328 3.642 3.960 0.017 0.000 0.267 637 G C -0.047 174.856 174.900 0.005 0.000 1.024 637 G CA 0.753 45.854 45.100 0.002 0.000 0.784 637 G HN 0.501 nan 8.290 nan 0.000 0.507 638 E N -0.167 120.039 120.200 0.009 0.000 2.343 638 E HA 0.454 4.814 4.350 0.017 0.000 0.269 638 E C 1.269 177.888 176.600 0.032 0.000 1.047 638 E CA -0.379 56.027 56.400 0.010 0.000 0.874 638 E CB 0.459 30.165 29.700 0.011 0.000 1.033 638 E HN 0.645 nan 8.360 nan 0.000 0.409 639 C N 4.658 123.960 119.300 0.003 0.000 2.405 639 C HA 0.363 4.833 4.460 0.017 0.000 0.365 639 C C 1.864 176.874 174.990 0.034 0.000 1.233 639 C CA -0.830 58.186 59.018 -0.003 0.000 2.230 639 C CB -0.351 27.316 27.740 -0.121 0.000 2.443 639 C HN 1.082 nan 8.230 nan 0.000 0.556 640 W N 3.073 124.405 121.300 0.053 0.000 2.321 640 W HA -0.186 4.483 4.660 0.016 0.000 0.306 640 W C 1.741 178.314 176.519 0.091 0.000 1.217 640 W CA 1.949 59.346 57.345 0.085 0.000 1.257 640 W CB -1.227 28.299 29.460 0.110 0.000 1.145 640 W HN 0.864 nan 8.180 nan 0.000 0.509 641 Q N 0.558 119.937 119.800 -0.702 0.000 2.226 641 Q HA -0.187 4.163 4.340 0.017 0.000 0.204 641 Q C 1.243 177.109 176.000 -0.223 0.000 0.975 641 Q CA 1.752 57.166 55.803 -0.648 0.000 0.866 641 Q CB -0.840 27.287 28.738 -1.018 0.000 0.915 641 Q HN 0.257 nan 8.270 nan 0.000 0.440 642 D N 1.363 121.670 120.400 -0.155 0.000 2.162 642 D HA -0.061 4.589 4.640 0.017 0.000 0.203 642 D C 1.794 178.093 176.300 -0.001 0.000 0.967 642 D CA 1.129 55.083 54.000 -0.077 0.000 0.840 642 D CB 0.010 40.769 40.800 -0.068 0.000 0.972 642 D HN 0.315 nan 8.370 nan 0.000 0.482 643 K N 1.161 121.598 120.400 0.061 0.000 2.026 643 K HA -0.118 4.212 4.320 0.017 0.000 0.208 643 K C 1.748 178.449 176.600 0.168 0.000 1.048 643 K CA 1.248 57.604 56.287 0.115 0.000 0.929 643 K CB 0.103 32.705 32.500 0.170 0.000 0.713 643 K HN 0.038 nan 8.250 nan 0.000 0.439 644 E N -0.047 120.302 120.200 0.248 0.000 2.150 644 E HA -0.174 4.186 4.350 0.017 0.000 0.193 644 E C 2.179 178.846 176.600 0.113 0.000 0.985 644 E CA 0.634 57.233 56.400 0.332 0.000 0.814 644 E CB -0.043 29.935 29.700 0.463 0.000 0.752 644 E HN 0.277 nan 8.360 nan 0.000 0.466 645 R N 0.998 121.513 120.500 0.024 0.000 2.075 645 R HA -0.172 4.178 4.340 0.017 0.000 0.232 645 R C 2.217 178.508 176.300 -0.015 0.000 1.126 645 R CA 1.388 57.460 56.100 -0.046 0.000 0.963 645 R CB 0.054 30.315 30.300 -0.064 0.000 0.858 645 R HN 0.054 nan 8.270 nan 0.000 0.435 646 Q N 0.433 120.242 119.800 0.016 0.000 2.046 646 Q HA -0.141 4.209 4.340 0.017 0.000 0.200 646 Q C 2.006 178.035 176.000 0.048 0.000 0.975 646 Q CA 1.387 57.200 55.803 0.018 0.000 0.836 646 Q CB -0.238 28.506 28.738 0.011 0.000 0.896 646 Q HN 0.255 nan 8.270 nan 0.000 0.428 647 L N 0.545 121.831 121.223 0.105 0.000 2.012 647 L HA -0.181 4.169 4.340 0.017 0.000 0.210 647 L C 1.992 178.964 176.870 0.170 0.000 1.073 647 L CA 1.845 56.775 54.840 0.151 0.000 0.748 647 L CB -0.371 41.840 42.059 0.254 0.000 0.891 647 L HN 0.127 nan 8.230 nan 0.000 0.431 648 R N -0.745 119.840 120.500 0.143 0.000 2.127 648 R HA -0.151 4.199 4.340 0.017 0.000 0.238 648 R C 2.125 178.441 176.300 0.026 0.000 1.134 648 R CA 1.253 57.378 56.100 0.041 0.000 0.975 648 R CB -0.550 29.638 30.300 -0.188 0.000 0.865 648 R HN 0.558 nan 8.270 nan 0.000 0.447 649 A N 0.693 123.522 122.820 0.015 0.000 1.970 649 A HA -0.060 4.270 4.320 0.017 0.000 0.216 649 A C 1.957 179.554 177.584 0.022 0.000 1.170 649 A CA 0.684 52.725 52.037 0.007 0.000 0.645 649 A CB -0.107 18.890 19.000 -0.005 0.000 0.816 649 A HN 0.165 nan 8.150 nan 0.000 0.447 650 R N -0.652 119.868 120.500 0.034 0.000 2.236 650 R HA 0.068 4.418 4.340 0.017 0.000 0.208 650 R C -0.238 176.086 176.300 0.039 0.000 1.036 650 R CA 0.218 56.340 56.100 0.037 0.000 1.001 650 R CB -0.066 30.258 30.300 0.040 0.000 0.896 650 R HN 0.269 nan 8.270 nan 0.000 0.464 651 V N 2.972 122.916 119.914 0.049 0.000 2.370 651 V HA 0.010 4.140 4.120 0.017 0.000 0.257 651 V C 0.754 176.868 176.094 0.034 0.000 1.064 651 V CA 0.334 62.660 62.300 0.044 0.000 0.975 651 V CB 1.057 32.927 31.823 0.079 0.000 1.067 651 V HN 0.138 nan 8.190 nan 0.000 0.485 652 K N 4.999 125.413 120.400 0.023 0.000 2.418 652 K HA 0.121 4.451 4.320 0.017 0.000 0.195 652 K C 0.707 177.316 176.600 0.015 0.000 1.035 652 K CA 0.381 56.679 56.287 0.019 0.000 1.003 652 K CB 0.059 32.569 32.500 0.018 0.000 0.793 652 K HN 0.808 nan 8.250 nan 0.000 0.494 653 R N -1.991 118.517 120.500 0.013 0.000 2.987 653 R HA 0.210 4.560 4.340 0.017 0.000 0.260 653 R C -1.818 174.484 176.300 0.004 0.000 1.032 653 R CA -0.584 55.522 56.100 0.010 0.000 0.929 653 R CB 0.536 30.839 30.300 0.004 0.000 1.258 653 R HN -0.210 nan 8.270 nan 0.000 0.496 654 V N 3.880 123.798 119.914 0.006 0.000 2.304 654 V HA 0.382 4.511 4.120 0.017 0.000 0.278 654 V C 0.034 176.124 176.094 -0.007 0.000 1.018 654 V CA -0.617 61.683 62.300 0.000 0.000 0.814 654 V CB 1.068 32.900 31.823 0.015 0.000 1.021 654 V HN 0.495 nan 8.190 nan 0.000 0.440 655 L N 7.242 128.455 121.223 -0.016 0.000 2.334 655 L HA 0.594 4.943 4.340 0.017 0.000 0.275 655 L C -2.145 174.711 176.870 -0.024 0.000 1.036 655 L CA -1.918 52.911 54.840 -0.018 0.000 0.807 655 L CB 2.167 44.215 42.059 -0.017 0.000 1.231 655 L HN 0.344 nan 8.230 nan 0.000 0.438 656 P HA 0.308 nan 4.420 nan 0.000 0.278 656 P C -0.957 176.337 177.300 -0.010 0.000 1.238 656 P CA -0.141 62.939 63.100 -0.032 0.000 0.794 656 P CB 2.222 33.892 31.700 -0.050 0.000 0.955 657 I N 0.766 121.348 120.570 0.020 0.000 2.918 657 I HA 0.374 4.553 4.170 0.017 0.000 0.301 657 I C -1.852 174.327 176.117 0.102 0.000 1.312 657 I CA -0.714 60.605 61.300 0.031 0.000 1.007 657 I CB 2.795 40.787 38.000 -0.012 0.000 1.281 657 I HN 0.179 nan 8.210 nan 0.000 0.440 658 D N 5.352 125.785 120.400 0.054 0.000 2.473 658 D HA 0.236 4.886 4.640 0.017 0.000 0.253 658 D C 0.437 176.689 176.300 -0.079 0.000 1.233 658 D CA -0.237 53.777 54.000 0.024 0.000 0.908 658 D CB 2.336 43.203 40.800 0.111 0.000 1.170 658 D HN 0.296 nan 8.370 nan 0.000 0.558 659 V N 3.803 123.587 119.914 -0.217 0.000 2.720 659 V HA -0.176 3.954 4.120 0.017 0.000 0.256 659 V C 1.691 177.734 176.094 -0.086 0.000 1.082 659 V CA 1.361 63.531 62.300 -0.217 0.000 1.101 659 V CB -0.541 31.066 31.823 -0.360 0.000 0.693 659 V HN 0.612 nan 8.190 nan 0.000 0.479 660 H N -1.209 117.893 119.070 0.053 0.000 2.535 660 H HA 0.165 4.729 4.556 0.014 0.000 0.273 660 H C 1.167 176.510 175.328 0.025 0.000 0.983 660 H CA 0.158 56.280 56.048 0.124 0.000 1.238 660 H CB 0.135 29.912 29.762 0.025 0.000 1.412 660 H HN 0.439 nan 8.280 nan 0.000 0.562 661 Q N 0.619 120.413 119.800 -0.009 0.000 2.368 661 Q HA 0.100 4.450 4.340 0.017 0.000 0.237 661 Q C -1.538 174.133 176.000 -0.547 0.000 0.987 661 Q CA -1.907 53.793 55.803 -0.172 0.000 0.896 661 Q CB 0.431 29.121 28.738 -0.079 0.000 1.241 661 Q HN 0.119 nan 8.270 nan 0.000 0.485 662 P HA -0.038 nan 4.420 nan 0.000 0.225 662 P C -0.304 176.839 177.300 -0.261 0.000 1.156 662 P CA 1.126 63.894 63.100 -0.552 0.000 0.787 662 P CB 0.512 32.062 31.700 -0.250 0.000 0.802 663 Q N -0.808 118.890 119.800 -0.171 0.000 2.607 663 Q HA 0.201 4.551 4.340 0.017 0.000 0.247 663 Q C -2.054 173.905 176.000 -0.068 0.000 1.033 663 Q CA -1.831 53.922 55.803 -0.084 0.000 0.769 663 Q CB 1.261 29.966 28.738 -0.055 0.000 1.169 663 Q HN 0.094 nan 8.270 nan 0.000 0.508 664 P HA -0.209 nan 4.420 nan 0.000 0.217 664 P C 0.824 178.112 177.300 -0.020 0.000 1.151 664 P CA 1.104 64.183 63.100 -0.034 0.000 0.849 664 P CB 0.361 32.049 31.700 -0.020 0.000 0.787 665 L N -2.824 118.388 121.223 -0.019 0.000 2.592 665 L HA 0.345 4.695 4.340 0.017 0.000 0.227 665 L C 1.276 178.139 176.870 -0.012 0.000 1.127 665 L CA 0.861 55.693 54.840 -0.014 0.000 0.884 665 L CB -1.368 40.682 42.059 -0.014 0.000 1.065 665 L HN 0.095 nan 8.230 nan 0.000 0.457 666 G N -1.216 107.574 108.800 -0.016 0.000 2.712 666 G HA2 -0.039 3.931 3.960 0.017 0.000 0.683 666 G HA3 -0.039 3.931 3.960 0.017 0.000 0.683 666 G C 0.765 175.655 174.900 -0.015 0.000 1.320 666 G CA -0.052 45.039 45.100 -0.015 0.000 0.847 666 G HN 0.280 nan 8.290 nan 0.000 0.553 667 A N -0.042 122.770 122.820 -0.014 0.000 1.829 667 A HA 0.407 4.737 4.320 0.017 0.000 0.216 667 A C 2.293 179.872 177.584 -0.009 0.000 1.207 667 A CA 2.705 54.734 52.037 -0.012 0.000 0.622 667 A CB -0.859 18.134 19.000 -0.010 0.000 0.846 667 A HN 2.473 nan 8.150 nan 0.000 0.447 668 G N 0.153 108.949 108.800 -0.007 0.000 3.714 668 G HA2 0.416 4.386 3.960 0.017 0.000 0.276 668 G HA3 0.416 4.386 3.960 0.017 0.000 0.276 668 G C 0.045 174.942 174.900 -0.005 0.000 1.058 668 G CA 0.527 45.624 45.100 -0.005 0.000 1.700 668 G HN 0.439 nan 8.290 nan 0.000 0.605 669 S N 1.575 117.272 115.700 -0.005 0.000 2.564 669 S HA 0.314 4.794 4.470 0.017 0.000 0.278 669 S C -0.111 174.487 174.600 -0.003 0.000 1.333 669 S CA -1.202 56.995 58.200 -0.005 0.000 1.048 669 S CB 1.434 64.629 63.200 -0.007 0.000 0.900 669 S HN 0.321 nan 8.310 nan 0.000 0.505 670 P HA 0.025 nan 4.420 nan 0.000 0.221 670 P C 0.302 177.603 177.300 0.002 0.000 1.150 670 P CA 0.466 63.566 63.100 -0.000 0.000 0.800 670 P CB -0.260 31.440 31.700 -0.001 0.000 0.787 671 A N 1.805 124.625 122.820 -0.001 0.000 2.565 671 A HA 0.228 4.558 4.320 0.017 0.000 0.237 671 A C -2.148 175.440 177.584 0.006 0.000 1.053 671 A CA -0.670 51.367 52.037 0.000 0.000 0.755 671 A CB -1.178 17.819 19.000 -0.005 0.000 0.980 671 A HN 0.130 nan 8.150 nan 0.000 0.506 672 P HA 0.336 nan 4.420 nan 0.000 0.276 672 P C -0.899 176.412 177.300 0.018 0.000 1.243 672 P CA -0.026 63.084 63.100 0.018 0.000 0.768 672 P CB 0.568 32.284 31.700 0.027 0.000 0.856 673 L N 5.421 126.654 121.223 0.016 0.000 2.354 673 L HA 0.589 4.939 4.340 0.017 0.000 0.269 673 L C -1.849 175.033 176.870 0.019 0.000 1.005 673 L CA -1.945 52.904 54.840 0.016 0.000 0.819 673 L CB 1.185 43.249 42.059 0.009 0.000 1.311 673 L HN 0.353 nan 8.230 nan 0.000 0.423 674 P HA 0.513 nan 4.420 nan 0.000 0.284 674 P C -0.916 176.408 177.300 0.040 0.000 1.258 674 P CA -0.540 62.575 63.100 0.025 0.000 0.824 674 P CB 1.568 33.280 31.700 0.021 0.000 1.038 675 A N 1.349 124.192 122.820 0.038 0.000 2.407 675 A HA 0.098 4.428 4.320 0.017 0.000 0.248 675 A C 1.048 178.686 177.584 0.089 0.000 1.082 675 A CA -0.225 51.843 52.037 0.051 0.000 0.785 675 A CB -0.154 18.855 19.000 0.016 0.000 1.020 675 A HN 0.617 nan 8.150 nan 0.000 0.489 676 D N 0.353 120.842 120.400 0.149 0.000 2.277 676 D HA 0.244 4.894 4.640 0.017 0.000 0.208 676 D C 0.661 177.117 176.300 0.261 0.000 0.962 676 D CA 1.643 55.781 54.000 0.230 0.000 0.865 676 D CB 0.261 41.262 40.800 0.336 0.000 0.939 676 D HN 0.682 nan 8.370 nan 0.000 0.510 677 A N 0.144 123.050 122.820 0.143 0.000 2.610 677 A HA 0.686 5.016 4.320 0.017 0.000 0.291 677 A C -1.677 175.869 177.584 -0.063 0.000 1.086 677 A CA -0.607 51.474 52.037 0.073 0.000 0.677 677 A CB 1.325 20.357 19.000 0.053 0.000 1.278 677 A HN 0.047 nan 8.150 nan 0.000 0.414 678 L N 0.402 121.604 121.223 -0.034 0.000 2.434 678 L HA 0.790 5.140 4.340 0.017 0.000 0.260 678 L C -0.854 175.971 176.870 -0.075 0.000 0.983 678 L CA -1.164 53.636 54.840 -0.066 0.000 0.820 678 L CB 2.277 44.323 42.059 -0.022 0.000 1.361 678 L HN 0.858 nan 8.230 nan 0.000 0.410 679 V N -1.236 118.620 119.914 -0.097 0.000 2.789 679 V HA 0.890 5.020 4.120 0.017 0.000 0.311 679 V C -0.685 175.348 176.094 -0.102 0.000 1.073 679 V CA -0.488 61.759 62.300 -0.088 0.000 0.921 679 V CB 1.860 33.636 31.823 -0.079 0.000 1.009 679 V HN 0.751 nan 8.190 nan 0.000 0.426 680 S N 2.231 117.871 115.700 -0.099 0.000 2.649 680 S HA 0.827 5.307 4.470 0.017 0.000 0.274 680 S C -0.669 173.871 174.600 -0.100 0.000 1.176 680 S CA 0.246 58.388 58.200 -0.097 0.000 0.988 680 S CB 1.240 64.384 63.200 -0.094 0.000 1.071 680 S HN 2.100 nan 8.310 nan 0.000 0.478 681 A N 3.167 125.950 122.820 -0.062 0.000 2.319 681 A HA 0.789 5.119 4.320 0.017 0.000 0.310 681 A C -0.122 177.548 177.584 0.143 0.000 1.152 681 A CA -0.569 51.437 52.037 -0.053 0.000 0.783 681 A CB -0.242 18.826 19.000 0.114 0.000 1.184 681 A HN 1.424 nan 8.150 nan 0.000 0.474 682 F N 0.380 120.349 119.950 0.031 0.000 3.100 682 F HA -0.306 4.230 4.527 0.016 0.000 0.283 682 F C 1.514 177.351 175.800 0.061 0.000 0.900 682 F CA 0.842 58.877 58.000 0.057 0.000 1.010 682 F CB -1.824 37.231 39.000 0.092 0.000 1.029 682 F HN 0.693 nan 8.300 nan 0.000 0.637 683 C N -0.066 119.319 119.300 0.141 0.000 3.544 683 C HA 0.148 4.618 4.460 0.017 0.000 0.276 683 C C 2.638 177.676 174.990 0.080 0.000 1.526 683 C CA 0.894 59.947 59.018 0.058 0.000 1.636 683 C CB -1.094 26.622 27.740 -0.040 0.000 1.986 683 C HN 0.496 nan 8.230 nan 0.000 0.666 684 L N 1.575 122.819 121.223 0.035 0.000 1.987 684 L HA -0.264 4.086 4.340 0.017 0.000 0.230 684 L C 2.512 179.591 176.870 0.347 0.000 1.089 684 L CA 2.686 57.542 54.840 0.026 0.000 0.802 684 L CB -1.500 40.372 42.059 -0.312 0.000 0.905 684 L HN 0.470 nan 8.230 nan 0.000 0.441 685 E N 0.838 121.417 120.200 0.633 0.000 2.233 685 E HA -0.209 4.151 4.350 0.017 0.000 0.199 685 E C 1.729 178.558 176.600 0.381 0.000 1.004 685 E CA 1.443 58.164 56.400 0.534 0.000 0.819 685 E CB -0.496 29.445 29.700 0.403 0.000 0.738 685 E HN 0.554 nan 8.360 nan 0.000 0.478 686 A N 0.163 123.202 122.820 0.366 0.000 2.307 686 A HA 0.278 4.607 4.320 0.017 0.000 0.218 686 A C 1.486 179.328 177.584 0.430 0.000 1.228 686 A CA 0.058 52.356 52.037 0.436 0.000 0.857 686 A CB 0.405 19.708 19.000 0.505 0.000 0.897 686 A HN 0.150 nan 8.150 nan 0.000 0.495 687 V N -0.189 119.905 119.914 0.301 0.000 3.411 687 V HA 0.099 4.229 4.120 0.017 0.000 0.287 687 V C 0.494 176.790 176.094 0.338 0.000 1.543 687 V CA 0.747 63.195 62.300 0.247 0.000 1.028 687 V CB 0.539 32.333 31.823 -0.049 0.000 0.840 687 V HN 0.550 nan 8.190 nan 0.000 0.435 688 S N -0.013 115.887 115.700 0.332 0.000 2.449 688 S HA 0.530 5.010 4.470 0.017 0.000 0.310 688 S C -1.926 172.803 174.600 0.215 0.000 1.096 688 S CA -1.300 57.095 58.200 0.326 0.000 1.095 688 S CB 2.037 65.463 63.200 0.376 0.000 1.007 688 S HN -0.015 nan 8.310 nan 0.000 0.474 689 P HA -0.089 nan 4.420 nan 0.000 0.215 689 P C 0.003 177.352 177.300 0.081 0.000 1.157 689 P CA 1.697 64.847 63.100 0.084 0.000 0.874 689 P CB -0.049 31.669 31.700 0.030 0.000 0.790 690 D N -2.888 117.559 120.400 0.078 0.000 2.531 690 D HA 0.087 4.737 4.640 0.017 0.000 0.244 690 D C 0.645 176.997 176.300 0.088 0.000 1.090 690 D CA -0.890 53.148 54.000 0.063 0.000 0.989 690 D CB 0.275 41.098 40.800 0.039 0.000 1.433 690 D HN -0.209 nan 8.370 nan 0.000 0.492 691 L N 0.884 122.135 121.223 0.047 0.000 2.263 691 L HA -0.039 4.311 4.340 0.017 0.000 0.216 691 L C 1.991 178.930 176.870 0.115 0.000 1.111 691 L CA 2.382 57.252 54.840 0.049 0.000 0.773 691 L CB -0.870 41.177 42.059 -0.021 0.000 0.906 691 L HN 0.635 nan 8.230 nan 0.000 0.439 692 A N -2.149 120.719 122.820 0.080 0.000 1.930 692 A HA -0.131 4.199 4.320 0.017 0.000 0.215 692 A C 2.482 180.111 177.584 0.076 0.000 1.176 692 A CA 1.427 53.504 52.037 0.066 0.000 0.632 692 A CB -0.770 18.252 19.000 0.037 0.000 0.819 692 A HN 0.455 nan 8.150 nan 0.000 0.445 693 S N -1.564 114.192 115.700 0.093 0.000 2.383 693 S HA -0.108 4.372 4.470 0.017 0.000 0.227 693 S C 1.675 176.361 174.600 0.144 0.000 1.026 693 S CA 1.280 59.536 58.200 0.092 0.000 0.981 693 S CB -0.514 62.729 63.200 0.072 0.000 0.818 693 S HN 0.526 nan 8.310 nan 0.000 0.472 694 F N 2.399 122.369 119.950 0.034 0.000 2.069 694 F HA -0.119 4.418 4.527 0.016 0.000 0.298 694 F C 2.665 178.454 175.800 -0.019 0.000 1.113 694 F CA 1.968 59.984 58.000 0.025 0.000 1.214 694 F CB -0.580 38.432 39.000 0.020 0.000 0.978 694 F HN 0.176 nan 8.300 nan 0.000 0.474 695 Q N 0.425 120.319 119.800 0.156 0.000 2.045 695 Q HA -0.249 4.101 4.340 0.017 0.000 0.206 695 Q C 2.476 178.403 176.000 -0.120 0.000 0.991 695 Q CA 2.018 57.838 55.803 0.028 0.000 0.851 695 Q CB -0.596 28.174 28.738 0.054 0.000 0.911 695 Q HN 0.451 nan 8.270 nan 0.000 0.418 696 R N -0.260 120.156 120.500 -0.140 0.000 2.091 696 R HA -0.144 4.206 4.340 0.017 0.000 0.238 696 R C 2.267 178.141 176.300 -0.710 0.000 1.136 696 R CA 1.310 57.200 56.100 -0.349 0.000 0.959 696 R CB -0.363 29.820 30.300 -0.195 0.000 0.856 696 R HN 0.266 nan 8.270 nan 0.000 0.437 697 A N 1.015 123.609 122.820 -0.378 0.000 1.877 697 A HA -0.180 4.150 4.320 0.017 0.000 0.216 697 A C 2.030 179.427 177.584 -0.312 0.000 1.186 697 A CA 1.187 53.043 52.037 -0.302 0.000 0.620 697 A CB -0.544 18.336 19.000 -0.201 0.000 0.822 697 A HN 0.261 nan 8.150 nan 0.000 0.443 698 L N 0.260 121.280 121.223 -0.338 0.000 2.083 698 L HA -0.160 4.190 4.340 0.017 0.000 0.209 698 L C 1.542 178.349 176.870 -0.105 0.000 1.083 698 L CA 2.418 57.117 54.840 -0.236 0.000 0.752 698 L CB -0.787 41.129 42.059 -0.239 0.000 0.899 698 L HN 0.372 nan 8.230 nan 0.000 0.433 699 D N -1.419 118.888 120.400 -0.155 0.000 2.144 699 D HA -0.180 4.470 4.640 0.017 0.000 0.200 699 D C 1.965 178.269 176.300 0.008 0.000 0.978 699 D CA 1.596 55.549 54.000 -0.079 0.000 0.833 699 D CB -0.202 40.539 40.800 -0.098 0.000 0.961 699 D HN 0.601 nan 8.370 nan 0.000 0.470 700 H N 0.208 119.264 119.070 -0.024 0.000 2.321 700 H HA -0.066 4.501 4.556 0.017 0.000 0.300 700 H C 2.148 177.458 175.328 -0.029 0.000 1.087 700 H CA 0.183 56.216 56.048 -0.026 0.000 1.319 700 H CB 0.236 29.980 29.762 -0.030 0.000 1.379 700 H HN 0.025 nan 8.280 nan 0.000 0.501 701 I N 1.013 121.632 120.570 0.080 0.000 2.163 701 I HA -0.238 3.942 4.170 0.017 0.000 0.243 701 I C 2.109 178.256 176.117 0.050 0.000 1.085 701 I CA 1.545 62.861 61.300 0.028 0.000 1.347 701 I CB -1.204 36.779 38.000 -0.027 0.000 1.044 701 I HN 0.290 nan 8.210 nan 0.000 0.408 702 T N -0.122 114.475 114.554 0.071 0.000 3.077 702 T HA -0.128 4.232 4.350 0.017 0.000 0.269 702 T C 1.793 176.501 174.700 0.013 0.000 1.146 702 T CA 1.253 63.399 62.100 0.076 0.000 1.091 702 T CB -0.329 68.562 68.868 0.038 0.000 0.892 702 T HN 0.320 nan 8.240 nan 0.000 0.533 703 T N 1.666 116.236 114.554 0.026 0.000 2.942 703 T HA 0.159 4.519 4.350 0.017 0.000 0.265 703 T C 1.700 176.405 174.700 0.009 0.000 1.062 703 T CA 0.553 62.661 62.100 0.014 0.000 1.139 703 T CB -0.192 68.694 68.868 0.029 0.000 0.883 703 T HN 0.349 nan 8.240 nan 0.000 0.468 704 L N 0.445 121.678 121.223 0.017 0.000 2.395 704 L HA 0.225 4.575 4.340 0.017 0.000 0.218 704 L C 0.638 177.520 176.870 0.020 0.000 1.130 704 L CA -0.009 54.839 54.840 0.013 0.000 0.826 704 L CB -0.255 41.808 42.059 0.007 0.000 0.941 704 L HN 0.195 nan 8.230 nan 0.000 0.451 705 L N 1.369 122.609 121.223 0.029 0.000 2.292 705 L HA 0.292 4.642 4.340 0.017 0.000 0.284 705 L C 0.659 177.542 176.870 0.022 0.000 1.065 705 L CA -0.397 54.468 54.840 0.042 0.000 0.806 705 L CB 0.858 42.966 42.059 0.082 0.000 1.175 705 L HN 0.173 nan 8.230 nan 0.000 0.431 706 R N 5.707 126.227 120.500 0.034 0.000 2.694 706 R HA 0.417 4.767 4.340 0.017 0.000 0.268 706 R C -2.418 173.880 176.300 -0.003 0.000 1.061 706 R CA -1.332 54.779 56.100 0.019 0.000 1.133 706 R CB -0.410 29.914 30.300 0.040 0.000 1.020 706 R HN 0.485 nan 8.270 nan 0.000 0.475 707 P HA 0.024 nan 4.420 nan 0.000 0.271 707 P C 0.301 177.578 177.300 -0.039 0.000 1.216 707 P CA 0.840 63.909 63.100 -0.053 0.000 0.776 707 P CB 0.973 32.643 31.700 -0.050 0.000 0.881 708 G N 1.494 110.252 108.800 -0.071 0.000 2.176 708 G HA2 -0.169 3.801 3.960 0.017 0.000 0.253 708 G HA3 -0.169 3.801 3.960 0.017 0.000 0.253 708 G C 0.535 175.377 174.900 -0.096 0.000 0.979 708 G CA -0.057 44.999 45.100 -0.074 0.000 0.641 708 G HN 0.894 nan 8.290 nan 0.000 0.530 709 G N -1.060 107.708 108.800 -0.053 0.000 2.621 709 G HA2 0.548 4.518 3.960 0.017 0.000 0.271 709 G HA3 0.548 4.518 3.960 0.017 0.000 0.271 709 G C -0.397 174.442 174.900 -0.102 0.000 1.236 709 G CA -0.348 44.768 45.100 0.027 0.000 0.958 709 G HN 0.442 nan 8.290 nan 0.000 0.512 710 H N -1.123 118.069 119.070 0.202 0.000 2.690 710 H HA 0.479 5.045 4.556 0.016 0.000 0.368 710 H C -1.133 174.283 175.328 0.147 0.000 1.150 710 H CA -0.491 55.695 56.048 0.230 0.000 1.174 710 H CB 2.372 32.312 29.762 0.297 0.000 1.684 710 H HN 0.329 nan 8.280 nan 0.000 0.538 711 L N 3.101 124.440 121.223 0.192 0.000 2.386 711 L HA 0.418 4.768 4.340 0.017 0.000 0.271 711 L C -1.572 175.271 176.870 -0.046 0.000 0.993 711 L CA -0.543 54.298 54.840 0.002 0.000 0.819 711 L CB 1.445 43.379 42.059 -0.209 0.000 1.294 711 L HN 0.466 nan 8.230 nan 0.000 0.414 712 L N 6.338 127.502 121.223 -0.099 0.000 2.316 712 L HA 0.494 4.844 4.340 0.017 0.000 0.280 712 L C -0.901 175.856 176.870 -0.188 0.000 1.006 712 L CA -0.479 54.250 54.840 -0.185 0.000 0.836 712 L CB 1.604 43.610 42.059 -0.089 0.000 1.221 712 L HN 0.536 nan 8.230 nan 0.000 0.418 713 L N 4.972 126.022 121.223 -0.288 0.000 2.313 713 L HA 0.609 4.959 4.340 0.017 0.000 0.283 713 L C -0.667 176.069 176.870 -0.224 0.000 1.013 713 L CA -0.493 54.249 54.840 -0.163 0.000 0.816 713 L CB 2.318 44.374 42.059 -0.005 0.000 1.236 713 L HN 0.548 nan 8.230 nan 0.000 0.419 714 I N 2.944 123.315 120.570 -0.333 0.000 2.498 714 I HA 0.703 4.883 4.170 0.017 0.000 0.290 714 I C 0.131 175.526 176.117 -1.204 0.000 1.032 714 I CA -0.399 60.513 61.300 -0.646 0.000 1.073 714 I CB 2.139 39.929 38.000 -0.351 0.000 1.251 714 I HN 0.634 nan 8.210 nan 0.000 0.426 715 G N 3.346 110.982 108.800 -1.941 0.000 2.660 715 G HA2 0.690 4.660 3.960 0.017 0.000 0.290 715 G HA3 0.690 4.660 3.960 0.017 0.000 0.290 715 G C -1.612 172.940 174.900 -0.580 0.000 1.432 715 G CA -0.652 43.664 45.100 -1.307 0.000 0.807 715 G HN 0.736 nan 8.290 nan 0.000 0.485 716 A N -0.423 122.496 122.820 0.166 0.000 2.388 716 A HA 0.644 4.974 4.320 0.017 0.000 0.257 716 A C -0.675 177.109 177.584 0.332 0.000 1.095 716 A CA -0.077 52.152 52.037 0.321 0.000 0.791 716 A CB 0.792 19.970 19.000 0.297 0.000 1.029 716 A HN 0.745 nan 8.150 nan 0.000 0.489 717 L N 1.606 122.978 121.223 0.250 0.000 2.305 717 L HA 0.473 4.823 4.340 0.017 0.000 0.284 717 L C 0.295 177.213 176.870 0.081 0.000 1.013 717 L CA 0.196 55.151 54.840 0.191 0.000 0.819 717 L CB 0.767 42.934 42.059 0.180 0.000 1.227 717 L HN 0.933 nan 8.230 nan 0.000 0.417 718 E N 1.389 121.616 120.200 0.045 0.000 2.320 718 E HA -0.262 4.098 4.350 0.017 0.000 0.234 718 E C -0.374 176.237 176.600 0.019 0.000 1.183 718 E CA 1.125 57.536 56.400 0.017 0.000 0.713 718 E CB -0.694 29.008 29.700 0.004 0.000 1.226 718 E HN 0.610 nan 8.360 nan 0.000 0.382 719 E N -0.519 119.703 120.200 0.037 0.000 2.187 719 E HA 0.522 4.882 4.350 0.017 0.000 0.268 719 E C 0.513 177.152 176.600 0.064 0.000 0.896 719 E CA 0.262 56.670 56.400 0.012 0.000 0.766 719 E CB 1.050 30.757 29.700 0.012 0.000 1.142 719 E HN 0.129 nan 8.360 nan 0.000 0.408 720 S N 4.208 119.952 115.700 0.072 0.000 2.505 720 S HA 0.217 4.697 4.470 0.017 0.000 0.216 720 S C 0.081 174.867 174.600 0.310 0.000 1.018 720 S CA -0.643 57.671 58.200 0.190 0.000 0.911 720 S CB -0.035 63.306 63.200 0.234 0.000 0.818 720 S HN 0.640 nan 8.310 nan 0.000 0.497 721 W N 0.195 121.576 121.300 0.134 0.000 3.066 721 W HA 0.650 5.319 4.660 0.015 0.000 0.330 721 W C -2.214 174.440 176.519 0.225 0.000 1.253 721 W CA -1.659 55.757 57.345 0.119 0.000 1.187 721 W CB 0.245 29.728 29.460 0.038 0.000 1.434 721 W HN 0.172 nan 8.180 nan 0.000 0.572 722 Y N 0.054 120.501 120.300 0.246 0.000 2.565 722 Y HA 0.695 5.256 4.550 0.017 0.000 0.330 722 Y C -1.849 174.222 175.900 0.284 0.000 1.150 722 Y CA -1.719 56.426 58.100 0.075 0.000 1.055 722 Y CB 0.687 39.141 38.460 -0.009 0.000 1.337 722 Y HN 0.430 nan 8.280 nan 0.000 0.457 723 L N 3.267 124.696 121.223 0.344 0.000 2.357 723 L HA 0.855 5.205 4.340 0.017 0.000 0.273 723 L C 0.261 177.245 176.870 0.190 0.000 1.080 723 L CA -0.830 54.123 54.840 0.189 0.000 0.803 723 L CB 1.809 43.995 42.059 0.211 0.000 1.174 723 L HN 0.971 nan 8.230 nan 0.000 0.443 724 A N 1.724 124.556 122.820 0.019 0.000 3.045 724 A HA 0.638 4.968 4.320 0.017 0.000 0.244 724 A C 0.434 177.923 177.584 -0.159 0.000 0.917 724 A CA 0.206 52.178 52.037 -0.109 0.000 1.075 724 A CB 0.074 18.855 19.000 -0.366 0.000 1.202 724 A HN 1.027 nan 8.150 nan 0.000 0.486 725 G N 0.426 109.192 108.800 -0.056 0.000 2.848 725 G HA2 -0.271 3.699 3.960 0.017 0.000 0.246 725 G HA3 -0.271 3.699 3.960 0.017 0.000 0.246 725 G C 1.096 175.980 174.900 -0.027 0.000 1.374 725 G CA 0.473 45.547 45.100 -0.042 0.000 0.982 725 G HN 0.460 nan 8.290 nan 0.000 0.563 726 E N 1.798 121.981 120.200 -0.028 0.000 2.047 726 E HA 0.157 4.517 4.350 0.017 0.000 0.191 726 E C 1.810 178.390 176.600 -0.033 0.000 0.987 726 E CA 1.292 57.679 56.400 -0.021 0.000 0.799 726 E CB -0.557 29.136 29.700 -0.011 0.000 0.752 726 E HN 1.348 nan 8.360 nan 0.000 0.449 727 A N 2.238 125.032 122.820 -0.043 0.000 2.505 727 A HA 0.042 4.372 4.320 0.017 0.000 0.271 727 A C 0.307 177.834 177.584 -0.096 0.000 1.112 727 A CA 0.196 52.192 52.037 -0.068 0.000 0.781 727 A CB -0.386 18.576 19.000 -0.064 0.000 1.059 727 A HN 0.229 nan 8.150 nan 0.000 0.508 728 R N 3.434 123.882 120.500 -0.086 0.000 2.204 728 R HA 0.472 4.822 4.340 0.017 0.000 0.341 728 R C -1.385 174.846 176.300 -0.115 0.000 1.035 728 R CA -0.455 55.609 56.100 -0.060 0.000 0.887 728 R CB 0.048 30.306 30.300 -0.069 0.000 1.114 728 R HN 0.601 nan 8.270 nan 0.000 0.473 729 L N 4.183 125.261 121.223 -0.241 0.000 2.276 729 L HA 0.336 4.686 4.340 0.017 0.000 0.286 729 L C 0.443 177.273 176.870 -0.067 0.000 1.061 729 L CA -0.390 54.272 54.840 -0.296 0.000 0.807 729 L CB 1.673 43.338 42.059 -0.657 0.000 1.177 729 L HN 0.632 nan 8.230 nan 0.000 0.429 730 T N 0.887 115.448 114.554 0.012 0.000 2.856 730 T HA 0.710 5.070 4.350 0.017 0.000 0.292 730 T C -0.063 174.720 174.700 0.137 0.000 0.980 730 T CA -0.733 61.439 62.100 0.120 0.000 1.091 730 T CB 1.317 70.234 68.868 0.081 0.000 0.936 730 T HN 0.469 nan 8.240 nan 0.000 0.503 731 V N 0.182 120.214 119.914 0.197 0.000 3.130 731 V HA 0.765 4.895 4.120 0.017 0.000 0.310 731 V C -0.064 176.131 176.094 0.169 0.000 1.158 731 V CA -1.341 61.087 62.300 0.215 0.000 1.029 731 V CB 1.636 33.645 31.823 0.309 0.000 1.057 731 V HN 0.831 nan 8.190 nan 0.000 0.436 732 V N 4.540 124.544 119.914 0.150 0.000 2.405 732 V HA 0.438 4.568 4.120 0.017 0.000 0.264 732 V C -1.960 174.163 176.094 0.050 0.000 1.048 732 V CA -1.484 60.869 62.300 0.088 0.000 0.966 732 V CB 0.977 32.841 31.823 0.068 0.000 1.015 732 V HN 1.004 nan 8.190 nan 0.000 0.477 733 P HA 0.221 nan 4.420 nan 0.000 0.271 733 P C -0.691 176.572 177.300 -0.062 0.000 1.220 733 P CA 0.235 63.343 63.100 0.013 0.000 0.768 733 P CB 1.335 33.050 31.700 0.026 0.000 0.848 734 V N 0.480 120.332 119.914 -0.103 0.000 3.001 734 V HA 0.813 4.943 4.120 0.017 0.000 0.314 734 V C 0.035 176.031 176.094 -0.162 0.000 1.099 734 V CA -0.910 61.259 62.300 -0.218 0.000 0.989 734 V CB 1.631 33.171 31.823 -0.471 0.000 1.040 734 V HN 0.697 nan 8.190 nan 0.000 0.434 735 S N 0.907 116.496 115.700 -0.185 0.000 2.747 735 S HA 0.478 4.958 4.470 0.017 0.000 0.300 735 S C 0.801 175.275 174.600 -0.210 0.000 1.121 735 S CA 0.095 58.212 58.200 -0.138 0.000 0.995 735 S CB 1.572 64.714 63.200 -0.097 0.000 1.113 735 S HN 1.149 nan 8.310 nan 0.000 0.547 736 E N 0.218 120.327 120.200 -0.151 0.000 2.152 736 E HA -0.123 4.237 4.350 0.017 0.000 0.192 736 E C 1.480 177.984 176.600 -0.160 0.000 0.983 736 E CA 0.945 57.233 56.400 -0.187 0.000 0.818 736 E CB -0.341 29.320 29.700 -0.065 0.000 0.758 736 E HN 0.757 nan 8.360 nan 0.000 0.467 737 E N 1.010 121.144 120.200 -0.110 0.000 2.051 737 E HA -0.206 4.154 4.350 0.017 0.000 0.192 737 E C 2.068 178.603 176.600 -0.107 0.000 0.991 737 E CA 1.550 57.898 56.400 -0.086 0.000 0.799 737 E CB -0.001 29.662 29.700 -0.062 0.000 0.748 737 E HN 0.440 nan 8.360 nan 0.000 0.449 738 E N 0.191 120.306 120.200 -0.141 0.000 2.085 738 E HA -0.175 4.185 4.350 0.017 0.000 0.194 738 E C 2.223 178.721 176.600 -0.171 0.000 0.994 738 E CA 1.222 57.529 56.400 -0.155 0.000 0.801 738 E CB -0.010 29.566 29.700 -0.208 0.000 0.743 738 E HN 0.108 nan 8.360 nan 0.000 0.453 739 V N 1.332 121.086 119.914 -0.267 0.000 2.427 739 V HA -0.241 3.889 4.120 0.017 0.000 0.248 739 V C 2.449 178.462 176.094 -0.135 0.000 1.051 739 V CA 1.746 63.890 62.300 -0.260 0.000 1.048 739 V CB -0.541 30.904 31.823 -0.631 0.000 0.666 739 V HN 0.211 nan 8.190 nan 0.000 0.456 740 R N 0.175 120.598 120.500 -0.130 0.000 2.070 740 R HA -0.238 4.112 4.340 0.017 0.000 0.233 740 R C 2.401 178.680 176.300 -0.035 0.000 1.137 740 R CA 2.109 58.165 56.100 -0.073 0.000 0.945 740 R CB -0.254 30.011 30.300 -0.060 0.000 0.845 740 R HN 0.505 nan 8.270 nan 0.000 0.430 741 E N 0.571 120.750 120.200 -0.034 0.000 2.058 741 E HA -0.166 4.194 4.350 0.017 0.000 0.194 741 E C 1.676 178.288 176.600 0.020 0.000 0.997 741 E CA 1.939 58.332 56.400 -0.010 0.000 0.801 741 E CB -0.352 29.336 29.700 -0.020 0.000 0.746 741 E HN 0.431 nan 8.360 nan 0.000 0.450 742 A N 0.335 123.180 122.820 0.041 0.000 1.908 742 A HA -0.162 4.168 4.320 0.017 0.000 0.218 742 A C 2.402 180.042 177.584 0.094 0.000 1.181 742 A CA 1.651 53.746 52.037 0.097 0.000 0.627 742 A CB -0.811 18.322 19.000 0.222 0.000 0.818 742 A HN 0.345 nan 8.150 nan 0.000 0.445 743 L N -0.831 120.436 121.223 0.072 0.000 2.017 743 L HA -0.161 4.189 4.340 0.017 0.000 0.208 743 L C 2.568 179.553 176.870 0.192 0.000 1.073 743 L CA 1.158 56.070 54.840 0.120 0.000 0.745 743 L CB -0.603 41.443 42.059 -0.022 0.000 0.894 743 L HN 0.243 nan 8.230 nan 0.000 0.432 744 V N -0.176 119.789 119.914 0.086 0.000 2.255 744 V HA -0.315 3.815 4.120 0.017 0.000 0.247 744 V C 2.610 178.727 176.094 0.038 0.000 1.051 744 V CA 1.850 64.182 62.300 0.053 0.000 1.018 744 V CB -0.608 31.224 31.823 0.016 0.000 0.641 744 V HN 0.394 nan 8.190 nan 0.000 0.445 745 R N -0.048 120.473 120.500 0.035 0.000 2.170 745 R HA -0.136 4.214 4.340 0.017 0.000 0.242 745 R C 2.244 178.550 176.300 0.010 0.000 1.145 745 R CA 1.631 57.742 56.100 0.018 0.000 0.984 745 R CB -0.346 29.967 30.300 0.022 0.000 0.869 745 R HN 0.453 nan 8.270 nan 0.000 0.455 746 S N -1.025 114.703 115.700 0.048 0.000 2.562 746 S HA 0.113 4.593 4.470 0.017 0.000 0.221 746 S C 0.945 175.450 174.600 -0.159 0.000 0.975 746 S CA 0.664 58.867 58.200 0.006 0.000 0.918 746 S CB 1.074 64.369 63.200 0.158 0.000 0.772 746 S HN 0.649 nan 8.310 nan 0.000 0.531 747 G N 0.712 109.439 108.800 -0.121 0.000 2.164 747 G HA2 -0.216 3.754 3.960 0.017 0.000 0.212 747 G HA3 -0.216 3.754 3.960 0.017 0.000 0.212 747 G C -0.411 174.304 174.900 -0.308 0.000 1.031 747 G CA -0.546 44.427 45.100 -0.211 0.000 0.730 747 G HN 0.434 nan 8.290 nan 0.000 0.501 748 Y N -0.401 119.860 120.300 -0.065 0.000 2.487 748 Y HA 0.651 5.210 4.550 0.016 0.000 0.337 748 Y C 0.585 176.430 175.900 -0.092 0.000 1.076 748 Y CA -0.963 57.087 58.100 -0.083 0.000 1.115 748 Y CB 1.592 40.006 38.460 -0.078 0.000 1.235 748 Y HN 0.121 nan 8.280 nan 0.000 0.468 749 K N 1.779 122.212 120.400 0.055 0.000 2.211 749 K HA 0.534 4.864 4.320 0.017 0.000 0.275 749 K C -1.469 175.093 176.600 -0.062 0.000 1.024 749 K CA -0.515 55.753 56.287 -0.031 0.000 0.887 749 K CB 0.779 33.230 32.500 -0.083 0.000 1.084 749 K HN 0.520 nan 8.250 nan 0.000 0.463 750 V N 6.680 126.553 119.914 -0.068 0.000 2.405 750 V HA 0.146 4.276 4.120 0.017 0.000 0.264 750 V C 1.156 177.152 176.094 -0.162 0.000 1.048 750 V CA -0.178 62.060 62.300 -0.104 0.000 0.966 750 V CB 0.706 32.491 31.823 -0.064 0.000 1.015 750 V HN 0.854 nan 8.190 nan 0.000 0.477 751 R N 2.211 122.534 120.500 -0.296 0.000 2.161 751 R HA 0.150 4.500 4.340 0.017 0.000 0.213 751 R C -0.007 176.178 176.300 -0.192 0.000 1.055 751 R CA 0.532 56.377 56.100 -0.425 0.000 0.996 751 R CB 0.317 29.968 30.300 -1.082 0.000 0.901 751 R HN 0.771 nan 8.270 nan 0.000 0.456 752 D N -0.725 119.653 120.400 -0.036 0.000 2.836 752 D HA 0.269 4.919 4.640 0.017 0.000 0.215 752 D C -2.159 174.210 176.300 0.115 0.000 1.255 752 D CA -0.563 53.518 54.000 0.134 0.000 0.822 752 D CB 1.524 42.544 40.800 0.365 0.000 1.656 752 D HN -0.169 nan 8.370 nan 0.000 0.511 753 L N 3.277 124.585 121.223 0.142 0.000 2.541 753 L HA 0.568 4.918 4.340 0.017 0.000 0.266 753 L C -1.458 175.561 176.870 0.248 0.000 0.966 753 L CA -0.136 54.797 54.840 0.154 0.000 0.871 753 L CB 1.318 43.420 42.059 0.073 0.000 1.232 753 L HN 0.488 nan 8.230 nan 0.000 0.408 754 R N 2.574 123.312 120.500 0.397 0.000 2.778 754 R HA 0.860 5.210 4.340 0.017 0.000 0.277 754 R C -0.835 175.818 176.300 0.588 0.000 0.977 754 R CA -0.942 55.449 56.100 0.485 0.000 0.950 754 R CB 2.160 32.814 30.300 0.590 0.000 1.165 754 R HN 0.484 nan 8.270 nan 0.000 0.474 755 T N 1.474 116.286 114.554 0.430 0.000 2.841 755 T HA 0.267 4.627 4.350 0.017 0.000 0.283 755 T C -1.664 173.024 174.700 -0.019 0.000 1.000 755 T CA -0.521 61.721 62.100 0.236 0.000 0.977 755 T CB 0.830 69.772 68.868 0.124 0.000 0.979 755 T HN 0.426 nan 8.240 nan 0.000 0.446 756 Y N 4.172 124.127 120.300 -0.576 0.000 2.328 756 Y HA 0.582 5.142 4.550 0.016 0.000 0.333 756 Y C -0.667 174.957 175.900 -0.460 0.000 0.958 756 Y CA -1.295 56.253 58.100 -0.920 0.000 1.167 756 Y CB 0.435 37.689 38.460 -2.010 0.000 1.151 756 Y HN 0.570 nan 8.280 nan 0.000 0.470 757 I N 7.756 127.847 120.570 -0.799 0.000 2.379 757 I HA 0.075 4.255 4.170 0.017 0.000 0.290 757 I C 0.142 175.781 176.117 -0.798 0.000 1.063 757 I CA -0.365 60.587 61.300 -0.580 0.000 1.351 757 I CB 0.644 38.429 38.000 -0.359 0.000 1.410 757 I HN 0.658 nan 8.210 nan 0.000 0.505 758 M N 11.093 130.415 119.600 -0.464 0.000 2.327 758 M HA 0.141 4.631 4.480 0.017 0.000 0.353 758 M C -2.161 173.995 176.300 -0.240 0.000 1.539 758 M CA -1.277 53.849 55.300 -0.291 0.000 1.039 758 M CB -0.098 32.436 32.600 -0.109 0.000 1.967 758 M HN 0.266 nan 8.290 nan 0.000 0.459 759 P HA 0.210 nan 4.420 nan 0.000 0.279 759 P C -0.292 176.983 177.300 -0.042 0.000 1.252 759 P CA -0.180 62.854 63.100 -0.110 0.000 0.811 759 P CB 0.686 32.345 31.700 -0.068 0.000 1.035 760 A N 1.816 124.627 122.820 -0.016 0.000 1.881 760 A HA -0.305 4.025 4.320 0.017 0.000 0.219 760 A C 2.237 179.862 177.584 0.067 0.000 1.215 760 A CA 2.524 54.570 52.037 0.015 0.000 0.648 760 A CB -2.252 16.758 19.000 0.017 0.000 0.832 760 A HN 0.763 nan 8.150 nan 0.000 0.455 761 H N -0.099 118.953 119.070 -0.030 0.000 2.426 761 H HA -0.029 4.537 4.556 0.017 0.000 0.298 761 H C 1.436 176.747 175.328 -0.030 0.000 1.107 761 H CA 1.872 57.904 56.048 -0.025 0.000 1.298 761 H CB -0.318 29.432 29.762 -0.020 0.000 1.377 761 H HN 0.409 nan 8.280 nan 0.000 0.519 762 L N 0.255 121.411 121.223 -0.111 0.000 2.592 762 L HA 0.072 4.422 4.340 0.017 0.000 0.227 762 L C 0.438 177.237 176.870 -0.119 0.000 1.127 762 L CA 0.020 54.745 54.840 -0.191 0.000 0.884 762 L CB 0.036 42.016 42.059 -0.131 0.000 1.065 762 L HN 0.128 nan 8.230 nan 0.000 0.457 763 Q N 2.188 121.950 119.800 -0.064 0.000 2.534 763 Q HA 0.116 4.466 4.340 0.017 0.000 0.223 763 Q C 0.379 176.358 176.000 -0.035 0.000 1.239 763 Q CA 0.101 55.872 55.803 -0.053 0.000 0.936 763 Q CB 0.116 28.838 28.738 -0.026 0.000 1.457 763 Q HN 0.256 nan 8.270 nan 0.000 0.547 764 T N -3.038 111.480 114.554 -0.060 0.000 2.943 764 T HA 0.445 4.805 4.350 0.017 0.000 0.284 764 T C 1.209 175.912 174.700 0.006 0.000 1.015 764 T CA -0.489 61.594 62.100 -0.027 0.000 1.042 764 T CB 1.574 70.409 68.868 -0.055 0.000 1.055 764 T HN 0.446 nan 8.240 nan 0.000 0.500 765 G N 0.184 109.023 108.800 0.065 0.000 3.028 765 G HA2 0.065 4.035 3.960 0.017 0.000 0.205 765 G HA3 0.065 4.035 3.960 0.017 0.000 0.205 765 G C 1.142 176.184 174.900 0.236 0.000 1.182 765 G CA 0.422 45.625 45.100 0.172 0.000 0.860 765 G HN 1.042 nan 8.290 nan 0.000 0.507 766 V N -1.946 118.014 119.914 0.076 0.000 3.306 766 V HA 0.263 4.393 4.120 0.017 0.000 0.264 766 V C 0.411 176.447 176.094 -0.097 0.000 1.149 766 V CA 0.846 63.191 62.300 0.075 0.000 1.143 766 V CB -0.482 31.334 31.823 -0.011 0.000 0.767 766 V HN 0.403 nan 8.190 nan 0.000 0.476 767 D N -0.614 119.500 120.400 -0.477 0.000 3.010 767 D HA 0.213 4.863 4.640 0.017 0.000 0.353 767 D C -0.703 174.968 176.300 -1.049 0.000 1.415 767 D CA 0.267 53.596 54.000 -1.118 0.000 0.864 767 D CB -0.046 40.467 40.800 -0.479 0.000 1.445 767 D HN 0.166 nan 8.370 nan 0.000 0.516 768 D N -0.524 119.331 120.400 -0.907 0.000 2.620 768 D HA 0.164 4.814 4.640 0.017 0.000 0.260 768 D C 0.266 176.429 176.300 -0.228 0.000 1.367 768 D CA -0.177 53.561 54.000 -0.437 0.000 0.805 768 D CB -0.362 40.259 40.800 -0.299 0.000 1.096 768 D HN 0.472 nan 8.370 nan 0.000 0.488 769 V N -0.691 119.096 119.914 -0.213 0.000 2.814 769 V HA 0.094 4.223 4.120 0.017 0.000 0.307 769 V C 1.079 177.130 176.094 -0.072 0.000 1.089 769 V CA -0.113 62.130 62.300 -0.095 0.000 1.212 769 V CB 0.800 32.586 31.823 -0.061 0.000 0.912 769 V HN -0.077 nan 8.190 nan 0.000 0.497 770 K N 2.663 123.040 120.400 -0.040 0.000 2.354 770 K HA 0.408 4.738 4.320 0.017 0.000 0.194 770 K C 0.608 177.166 176.600 -0.070 0.000 1.045 770 K CA 0.950 57.206 56.287 -0.052 0.000 1.026 770 K CB 1.047 33.526 32.500 -0.036 0.000 0.866 770 K HN 1.083 nan 8.250 nan 0.000 0.530 771 G N -0.232 108.552 108.800 -0.027 0.000 2.441 771 G HA2 0.425 4.395 3.960 0.017 0.000 0.294 771 G HA3 0.425 4.395 3.960 0.017 0.000 0.294 771 G C -1.760 173.187 174.900 0.078 0.000 1.393 771 G CA -0.572 44.508 45.100 -0.033 0.000 0.796 771 G HN -0.164 nan 8.290 nan 0.000 0.494 772 V N 0.257 120.218 119.914 0.078 0.000 2.789 772 V HA 0.774 4.904 4.120 0.017 0.000 0.311 772 V C -0.817 175.382 176.094 0.174 0.000 1.073 772 V CA -0.706 61.674 62.300 0.133 0.000 0.921 772 V CB 1.530 33.472 31.823 0.197 0.000 1.009 772 V HN 0.973 nan 8.190 nan 0.000 0.426 773 F N 2.891 122.966 119.950 0.207 0.000 2.522 773 F HA 0.890 5.426 4.527 0.016 0.000 0.324 773 F C -1.317 174.726 175.800 0.406 0.000 1.077 773 F CA -1.505 56.677 58.000 0.303 0.000 0.944 773 F CB 1.571 40.654 39.000 0.138 0.000 1.175 773 F HN 0.393 nan 8.300 nan 0.000 0.468 774 F N 2.558 122.796 119.950 0.479 0.000 2.547 774 F HA 0.842 5.379 4.527 0.016 0.000 0.316 774 F C -1.337 174.617 175.800 0.256 0.000 1.121 774 F CA -1.050 57.065 58.000 0.190 0.000 0.911 774 F CB 1.540 40.505 39.000 -0.059 0.000 1.179 774 F HN 0.964 nan 8.300 nan 0.000 0.443 775 A N 4.977 127.354 122.820 -0.739 0.000 2.386 775 A HA 0.638 4.968 4.320 0.017 0.000 0.311 775 A C -2.451 174.722 177.584 -0.686 0.000 1.068 775 A CA -0.478 51.260 52.037 -0.497 0.000 0.743 775 A CB 0.898 19.820 19.000 -0.130 0.000 1.258 775 A HN 0.830 nan 8.150 nan 0.000 0.429 776 W N 2.879 123.868 121.300 -0.518 0.000 2.336 776 W HA 0.689 5.359 4.660 0.016 0.000 0.315 776 W C -0.640 175.778 176.519 -0.168 0.000 1.016 776 W CA -1.239 55.915 57.345 -0.318 0.000 1.318 776 W CB 0.922 30.303 29.460 -0.131 0.000 1.247 776 W HN 0.978 nan 8.180 nan 0.000 0.414 777 A N 5.040 127.872 122.820 0.020 0.000 2.365 777 A HA 0.674 5.004 4.320 0.017 0.000 0.318 777 A C -1.300 176.294 177.584 0.017 0.000 1.091 777 A CA -0.726 51.234 52.037 -0.128 0.000 0.763 777 A CB 1.851 20.643 19.000 -0.346 0.000 1.248 777 A HN 0.591 nan 8.150 nan 0.000 0.442 778 Q N 1.665 121.469 119.800 0.006 0.000 2.331 778 Q HA 0.405 4.755 4.340 0.017 0.000 0.267 778 Q C -0.584 175.470 176.000 0.089 0.000 1.006 778 Q CA -0.627 55.136 55.803 -0.065 0.000 0.818 778 Q CB 1.222 29.755 28.738 -0.342 0.000 1.276 778 Q HN 0.697 nan 8.270 nan 0.000 0.450 779 K N 3.074 123.504 120.400 0.050 0.000 2.412 779 K HA 0.174 4.504 4.320 0.017 0.000 0.281 779 K C -0.678 175.806 176.600 -0.193 0.000 1.027 779 K CA -0.249 55.892 56.287 -0.243 0.000 0.989 779 K CB 0.546 32.892 32.500 -0.257 0.000 0.935 779 K HN 0.487 nan 8.250 nan 0.000 0.475 780 V N 0.000 119.786 119.914 -0.213 0.000 2.409 780 V HA 0.000 4.130 4.120 0.017 0.000 0.244 780 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 780 V CB 0.000 31.753 31.823 -0.116 0.000 1.184 780 V HN 0.000 nan 8.190 nan 0.000 0.556