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 2vkx_1_C DATA FIRST_RESID 497 DATA SEQUENCE ADTPSSPSID QVEPYSSTAQ VQFDEPEATG GVPILKYKAE WRAVGEEVWH DATA SEQUENCE SKWYDAKEAS MEGIVTIVGL KPETTYAVRL AALNGKGLGE ISAASEFKTQ DATA SEQUENCE PVREPSAPKL EGQRGEDGNS IKVNLIKQDD GGSPIRHYLV RYRALSSEWK DATA SEQUENCE PEIRLPSGSD HVMLKSLDWN AEYEVYVVAE NQQGKSKAAH FVFRTAAAH 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 497 A HA 0.000 nan 4.320 nan 0.000 0.244 497 A C 0.000 177.584 177.584 0.001 0.000 1.274 497 A CA 0.000 52.038 52.037 0.001 0.000 0.836 497 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 498 D N 0.191 120.592 120.400 0.001 0.000 3.861 498 D HA 0.333 4.974 4.640 0.001 0.000 0.364 498 D C 0.016 176.317 176.300 0.001 0.000 1.563 498 D CA 0.357 54.358 54.000 0.001 0.000 0.940 498 D CB -0.216 40.586 40.800 0.002 0.000 1.496 498 D HN 1.157 nan 8.370 nan 0.000 0.588 499 T N -1.221 113.335 114.554 0.003 0.000 2.918 499 T HA 0.537 4.887 4.350 0.001 0.000 0.302 499 T C -2.513 172.192 174.700 0.008 0.000 1.045 499 T CA -0.828 61.275 62.100 0.005 0.000 1.114 499 T CB 0.652 69.525 68.868 0.008 0.000 0.965 499 T HN 0.102 nan 8.240 nan 0.000 0.540 500 P HA 0.191 nan 4.420 nan 0.000 0.272 500 P C 0.189 177.503 177.300 0.023 0.000 1.223 500 P CA -0.477 62.632 63.100 0.015 0.000 0.784 500 P CB 0.448 32.153 31.700 0.007 0.000 0.923 501 S N 0.763 116.483 115.700 0.033 0.000 2.626 501 S HA 0.273 4.744 4.470 0.001 0.000 0.257 501 S C 0.226 174.851 174.600 0.041 0.000 1.288 501 S CA -0.510 57.710 58.200 0.033 0.000 0.980 501 S CB -0.196 63.026 63.200 0.036 0.000 0.975 501 S HN 0.521 nan 8.310 nan 0.000 0.577 502 S N 0.628 116.348 115.700 0.034 0.000 2.565 502 S HA 0.476 4.946 4.470 0.001 0.000 0.276 502 S C -2.749 171.882 174.600 0.052 0.000 1.326 502 S CA -1.035 57.183 58.200 0.030 0.000 1.045 502 S CB -0.032 63.176 63.200 0.012 0.000 0.918 502 S HN 0.580 nan 8.310 nan 0.000 0.505 503 P HA 0.329 nan 4.420 nan 0.000 0.274 503 P C -0.847 176.483 177.300 0.050 0.000 1.246 503 P CA -0.540 62.603 63.100 0.072 0.000 0.795 503 P CB 0.725 32.392 31.700 -0.055 0.000 1.006 504 S N 1.106 116.865 115.700 0.097 0.000 2.530 504 S HA 0.471 4.942 4.470 0.001 0.000 0.322 504 S C -0.375 174.287 174.600 0.103 0.000 1.085 504 S CA -0.710 57.535 58.200 0.075 0.000 1.096 504 S CB -0.354 62.886 63.200 0.067 0.000 0.988 504 S HN 0.199 nan 8.310 nan 0.000 0.466 505 I N 4.998 125.610 120.570 0.069 0.000 2.436 505 I HA 0.164 4.334 4.170 0.001 0.000 0.289 505 I C 0.524 176.668 176.117 0.045 0.000 1.083 505 I CA -0.163 61.182 61.300 0.075 0.000 1.372 505 I CB 0.755 38.779 38.000 0.040 0.000 1.408 505 I HN 0.687 nan 8.210 nan 0.000 0.516 506 D N 4.742 125.161 120.400 0.032 0.000 2.301 506 D HA 0.045 4.686 4.640 0.001 0.000 0.206 506 D C 0.474 176.758 176.300 -0.028 0.000 0.979 506 D CA 0.863 54.861 54.000 -0.004 0.000 0.874 506 D CB 0.556 41.342 40.800 -0.023 0.000 0.968 506 D HN 0.510 nan 8.370 nan 0.000 0.510 507 Q N 0.142 119.914 119.800 -0.046 0.000 2.418 507 Q HA 0.475 4.815 4.340 0.001 0.000 0.282 507 Q C -1.184 174.742 176.000 -0.123 0.000 1.044 507 Q CA -0.634 55.121 55.803 -0.081 0.000 0.813 507 Q CB 3.547 32.226 28.738 -0.098 0.000 1.428 507 Q HN -0.201 nan 8.270 nan 0.000 0.402 508 V N 1.486 121.299 119.914 -0.169 0.000 2.498 508 V HA 0.197 4.317 4.120 0.001 0.000 0.283 508 V C -0.781 175.101 176.094 -0.354 0.000 1.015 508 V CA -0.663 61.456 62.300 -0.301 0.000 0.867 508 V CB 1.727 33.359 31.823 -0.319 0.000 1.025 508 V HN 0.663 nan 8.190 nan 0.000 0.441 509 E N 8.136 128.091 120.200 -0.408 0.000 2.035 509 E HA 0.435 4.786 4.350 0.001 0.000 0.271 509 E C -2.533 173.625 176.600 -0.737 0.000 0.953 509 E CA -2.162 53.950 56.400 -0.480 0.000 0.777 509 E CB 1.444 30.892 29.700 -0.419 0.000 1.104 509 E HN 0.414 nan 8.360 nan 0.000 0.408 510 P HA 0.156 nan 4.420 nan 0.000 0.284 510 P C -0.895 176.097 177.300 -0.513 0.000 1.253 510 P CA -0.127 62.670 63.100 -0.504 0.000 0.800 510 P CB 1.038 32.668 31.700 -0.116 0.000 0.961 511 Y N -0.063 120.210 120.300 -0.045 0.000 3.203 511 Y HA 0.243 4.793 4.550 0.001 0.000 0.326 511 Y C 2.441 178.350 175.900 0.015 0.000 1.438 511 Y CA -0.532 57.554 58.100 -0.023 0.000 0.937 511 Y CB -0.071 38.358 38.460 -0.051 0.000 1.296 511 Y HN 0.172 nan 8.280 nan 0.000 0.766 512 S N -0.151 115.678 115.700 0.214 0.000 2.348 512 S HA -0.103 4.367 4.470 0.001 0.000 0.219 512 S C 1.196 175.862 174.600 0.111 0.000 1.033 512 S CA 1.477 59.752 58.200 0.125 0.000 0.974 512 S CB -0.301 62.945 63.200 0.077 0.000 0.868 512 S HN 0.590 nan 8.310 nan 0.000 0.459 513 S N 0.443 116.195 115.700 0.087 0.000 2.937 513 S HA 0.315 4.785 4.470 0.001 0.000 0.252 513 S C 0.081 174.681 174.600 -0.001 0.000 1.022 513 S CA -0.116 58.114 58.200 0.049 0.000 1.079 513 S CB 0.298 63.519 63.200 0.035 0.000 1.035 513 S HN 0.475 nan 8.310 nan 0.000 0.594 514 T N -1.769 112.801 114.554 0.027 0.000 2.792 514 T HA 0.859 5.210 4.350 0.001 0.000 0.303 514 T C -1.124 173.543 174.700 -0.056 0.000 1.310 514 T CA -0.443 61.634 62.100 -0.038 0.000 1.007 514 T CB 1.408 70.285 68.868 0.015 0.000 1.335 514 T HN 1.040 nan 8.240 nan 0.000 0.504 515 A N 0.858 123.553 122.820 -0.210 0.000 2.547 515 A HA 0.719 5.039 4.320 0.001 0.000 0.297 515 A C -1.221 176.158 177.584 -0.342 0.000 1.056 515 A CA -0.897 50.899 52.037 -0.400 0.000 0.688 515 A CB 1.726 20.286 19.000 -0.733 0.000 1.282 515 A HN 0.810 nan 8.150 nan 0.000 0.400 516 Q N 1.149 120.749 119.800 -0.332 0.000 2.340 516 Q HA 0.532 4.873 4.340 0.001 0.000 0.259 516 Q C -0.887 174.952 176.000 -0.269 0.000 0.964 516 Q CA -0.584 55.081 55.803 -0.229 0.000 0.900 516 Q CB 2.116 30.787 28.738 -0.113 0.000 1.228 516 Q HN 0.522 nan 8.270 nan 0.000 0.449 517 V N 2.896 122.665 119.914 -0.241 0.000 2.427 517 V HA 0.274 4.394 4.120 0.001 0.000 0.286 517 V C -0.111 175.927 176.094 -0.093 0.000 1.034 517 V CA -0.688 61.507 62.300 -0.175 0.000 0.893 517 V CB 1.522 33.252 31.823 -0.155 0.000 0.982 517 V HN 0.722 nan 8.190 nan 0.000 0.452 518 Q N 3.531 123.281 119.800 -0.083 0.000 2.312 518 Q HA 0.743 5.084 4.340 0.001 0.000 0.263 518 Q C -1.351 174.630 176.000 -0.032 0.000 0.995 518 Q CA -0.490 55.221 55.803 -0.153 0.000 0.853 518 Q CB 2.517 31.163 28.738 -0.153 0.000 1.300 518 Q HN 0.766 nan 8.270 nan 0.000 0.448 519 F N -1.293 118.560 119.950 -0.162 0.000 2.686 519 F HA 0.506 5.033 4.527 0.001 0.000 0.311 519 F C -1.149 174.584 175.800 -0.112 0.000 1.128 519 F CA -1.284 56.632 58.000 -0.140 0.000 0.946 519 F CB 1.177 40.067 39.000 -0.183 0.000 1.336 519 F HN 0.207 nan 8.300 nan 0.000 0.457 520 D N 1.605 122.098 120.400 0.155 0.000 2.177 520 D HA 0.192 4.832 4.640 0.001 0.000 0.247 520 D C -0.564 175.875 176.300 0.231 0.000 1.063 520 D CA -0.207 53.850 54.000 0.096 0.000 0.867 520 D CB 1.726 42.568 40.800 0.070 0.000 1.168 520 D HN 0.644 nan 8.370 nan 0.000 0.445 521 E N 2.559 122.874 120.200 0.191 0.000 2.414 521 E HA 0.084 4.435 4.350 0.001 0.000 0.263 521 E C -1.942 174.781 176.600 0.205 0.000 1.000 521 E CA -1.222 55.348 56.400 0.284 0.000 0.914 521 E CB -0.002 29.827 29.700 0.216 0.000 0.948 521 E HN 0.186 nan 8.360 nan 0.000 0.444 522 P HA -0.135 nan 4.420 nan 0.000 0.261 522 P C -0.331 177.025 177.300 0.093 0.000 1.173 522 P CA 0.602 63.781 63.100 0.132 0.000 0.760 522 P CB 0.478 32.248 31.700 0.116 0.000 0.783 523 E N 1.542 121.784 120.200 0.070 0.000 2.381 523 E HA 0.146 4.497 4.350 0.001 0.000 0.198 523 E C 0.201 176.826 176.600 0.042 0.000 1.204 523 E CA 0.141 56.572 56.400 0.051 0.000 0.998 523 E CB -0.240 29.485 29.700 0.040 0.000 1.080 523 E HN 0.466 nan 8.360 nan 0.000 0.481 524 A N 0.419 123.267 122.820 0.046 0.000 2.664 524 A HA 0.077 4.397 4.320 0.001 0.000 0.300 524 A C 0.801 178.407 177.584 0.036 0.000 1.210 524 A CA -0.534 51.523 52.037 0.035 0.000 0.863 524 A CB -0.339 18.677 19.000 0.028 0.000 1.464 524 A HN 0.167 nan 8.150 nan 0.000 0.438 525 T N -1.551 113.025 114.554 0.036 0.000 2.996 525 T HA 0.238 4.588 4.350 0.001 0.000 0.271 525 T C 1.874 176.584 174.700 0.017 0.000 1.126 525 T CA 1.922 64.040 62.100 0.031 0.000 1.103 525 T CB -0.103 68.783 68.868 0.030 0.000 0.870 525 T HN 2.448 nan 8.240 nan 0.000 0.528 526 G N 0.229 109.038 108.800 0.016 0.000 2.299 526 G HA2 0.016 3.976 3.960 0.001 0.000 0.237 526 G HA3 0.016 3.976 3.960 0.001 0.000 0.237 526 G C 1.068 175.972 174.900 0.007 0.000 1.027 526 G CA 0.514 45.620 45.100 0.010 0.000 0.619 526 G HN 1.741 nan 8.290 nan 0.000 0.513 527 G N -1.739 107.065 108.800 0.007 0.000 3.898 527 G HA2 0.316 4.277 3.960 0.001 0.000 0.196 527 G HA3 0.316 4.277 3.960 0.001 0.000 0.196 527 G C 0.922 175.824 174.900 0.004 0.000 1.322 527 G CA 1.239 46.343 45.100 0.005 0.000 0.942 527 G HN 2.126 nan 8.290 nan 0.000 0.400 528 V N 0.556 120.470 119.914 -0.000 0.000 3.262 528 V HA 0.849 4.969 4.120 0.001 0.000 0.313 528 V C -1.913 174.179 176.094 -0.003 0.000 1.070 528 V CA -1.490 60.808 62.300 -0.003 0.000 1.049 528 V CB 1.224 33.041 31.823 -0.009 0.000 1.157 528 V HN 0.406 nan 8.190 nan 0.000 0.454 529 P HA 0.383 nan 4.420 nan 0.000 0.274 529 P C -0.573 176.714 177.300 -0.021 0.000 1.246 529 P CA -0.329 62.769 63.100 -0.003 0.000 0.795 529 P CB 0.844 32.545 31.700 0.001 0.000 1.006 530 I N 1.714 122.267 120.570 -0.029 0.000 2.365 530 I HA 0.110 4.280 4.170 0.001 0.000 0.291 530 I C 1.721 177.784 176.117 -0.090 0.000 1.004 530 I CA -0.448 60.795 61.300 -0.095 0.000 1.311 530 I CB 0.900 38.801 38.000 -0.166 0.000 1.401 530 I HN 0.257 nan 8.210 nan 0.000 0.491 531 L N 4.979 126.140 121.223 -0.102 0.000 2.185 531 L HA 0.197 4.538 4.340 0.001 0.000 0.198 531 L C 0.622 177.466 176.870 -0.042 0.000 1.079 531 L CA 0.734 55.537 54.840 -0.062 0.000 0.780 531 L CB -0.225 41.793 42.059 -0.069 0.000 0.955 531 L HN 0.520 nan 8.230 nan 0.000 0.462 532 K N -0.785 119.579 120.400 -0.059 0.000 2.444 532 K HA 0.494 4.814 4.320 0.001 0.000 0.252 532 K C -1.737 174.894 176.600 0.051 0.000 0.993 532 K CA -0.629 55.714 56.287 0.093 0.000 0.847 532 K CB 2.210 34.804 32.500 0.156 0.000 1.340 532 K HN -0.254 nan 8.250 nan 0.000 0.446 533 Y N 0.283 120.804 120.300 0.368 0.000 2.446 533 Y HA 0.353 4.904 4.550 0.000 0.000 0.345 533 Y C 0.133 176.183 175.900 0.250 0.000 0.984 533 Y CA -0.641 57.600 58.100 0.235 0.000 1.058 533 Y CB 2.209 40.737 38.460 0.112 0.000 1.220 533 Y HN 0.337 nan 8.280 nan 0.000 0.455 534 K N 2.422 122.880 120.400 0.097 0.000 2.307 534 K HA 0.849 5.169 4.320 0.001 0.000 0.263 534 K C -1.419 175.086 176.600 -0.160 0.000 0.973 534 K CA -0.541 55.509 56.287 -0.395 0.000 0.846 534 K CB 0.925 32.809 32.500 -1.026 0.000 1.100 534 K HN 0.779 nan 8.250 nan 0.000 0.438 535 A N 4.274 127.105 122.820 0.019 0.000 2.324 535 A HA 0.481 4.801 4.320 0.001 0.000 0.330 535 A C -1.068 176.649 177.584 0.222 0.000 1.165 535 A CA -0.619 51.513 52.037 0.159 0.000 0.813 535 A CB 0.888 20.086 19.000 0.330 0.000 1.197 535 A HN 0.853 nan 8.150 nan 0.000 0.484 536 E N 0.503 120.840 120.200 0.228 0.000 2.272 536 E HA 0.538 4.888 4.350 0.001 0.000 0.269 536 E C -1.602 175.380 176.600 0.637 0.000 0.877 536 E CA -0.354 56.185 56.400 0.231 0.000 0.755 536 E CB 2.025 31.613 29.700 -0.187 0.000 1.192 536 E HN 0.725 nan 8.360 nan 0.000 0.422 537 W N 1.662 123.282 121.300 0.534 0.000 3.167 537 W HA 0.677 5.337 4.660 0.001 0.000 0.324 537 W C -1.460 175.340 176.519 0.468 0.000 1.230 537 W CA -1.042 56.604 57.345 0.501 0.000 1.184 537 W CB 0.917 30.542 29.460 0.275 0.000 1.414 537 W HN 0.518 nan 8.180 nan 0.000 0.551 538 R N 1.657 122.376 120.500 0.364 0.000 2.579 538 R HA 0.722 5.062 4.340 0.001 0.000 0.260 538 R C -1.360 174.977 176.300 0.061 0.000 1.103 538 R CA -0.646 55.492 56.100 0.064 0.000 0.942 538 R CB 0.984 30.899 30.300 -0.642 0.000 1.251 538 R HN 1.091 nan 8.270 nan 0.000 0.450 539 A N 2.933 125.727 122.820 -0.044 0.000 2.524 539 A HA 0.346 4.666 4.320 0.001 0.000 0.250 539 A C 0.298 177.660 177.584 -0.370 0.000 1.078 539 A CA -0.410 51.304 52.037 -0.539 0.000 0.761 539 A CB 0.237 18.884 19.000 -0.588 0.000 1.012 539 A HN 0.567 nan 8.150 nan 0.000 0.500 540 V N 3.020 122.719 119.914 -0.357 0.000 2.625 540 V HA 0.304 4.425 4.120 0.001 0.000 0.305 540 V C 1.666 177.622 176.094 -0.229 0.000 1.055 540 V CA 2.021 64.164 62.300 -0.261 0.000 1.209 540 V CB -0.121 31.577 31.823 -0.209 0.000 0.877 540 V HN 1.944 nan 8.190 nan 0.000 0.489 541 G N 3.395 112.073 108.800 -0.204 0.000 2.213 541 G HA2 -0.151 3.810 3.960 0.001 0.000 0.226 541 G HA3 -0.151 3.810 3.960 0.001 0.000 0.226 541 G C 0.075 174.873 174.900 -0.170 0.000 0.992 541 G CA -0.064 44.938 45.100 -0.163 0.000 0.632 541 G HN 0.601 nan 8.290 nan 0.000 0.511 542 E N 0.105 120.173 120.200 -0.220 0.000 2.280 542 E HA 0.521 4.871 4.350 0.001 0.000 0.261 542 E C 0.833 177.283 176.600 -0.251 0.000 1.088 542 E CA -0.583 55.690 56.400 -0.212 0.000 0.915 542 E CB 1.015 30.581 29.700 -0.223 0.000 1.141 542 E HN 0.185 nan 8.360 nan 0.000 0.433 543 E N 0.115 120.191 120.200 -0.206 0.000 2.152 543 E HA 0.024 4.374 4.350 0.001 0.000 0.195 543 E C 0.651 177.125 176.600 -0.209 0.000 0.934 543 E CA 0.275 56.567 56.400 -0.180 0.000 0.869 543 E CB -0.041 29.603 29.700 -0.093 0.000 0.842 543 E HN 0.318 nan 8.360 nan 0.000 0.472 544 V N 0.578 120.386 119.914 -0.177 0.000 2.686 544 V HA 0.203 4.323 4.120 0.001 0.000 0.295 544 V C -0.655 175.300 176.094 -0.233 0.000 1.055 544 V CA -0.561 61.665 62.300 -0.124 0.000 1.050 544 V CB 0.444 32.197 31.823 -0.116 0.000 0.984 544 V HN 0.035 nan 8.190 nan 0.000 0.482 545 W N 3.101 124.270 121.300 -0.219 0.000 2.390 545 W HA 0.588 5.248 4.660 0.001 0.000 0.362 545 W C 0.404 176.649 176.519 -0.456 0.000 1.206 545 W CA -0.444 56.740 57.345 -0.269 0.000 1.355 545 W CB 0.499 29.849 29.460 -0.182 0.000 1.278 545 W HN 0.602 nan 8.180 nan 0.000 0.653 546 H N 0.311 119.184 119.070 -0.328 0.000 2.499 546 H HA 0.559 5.115 4.556 0.001 0.000 0.340 546 H C -0.662 174.232 175.328 -0.724 0.000 1.148 546 H CA -0.246 55.355 56.048 -0.744 0.000 1.215 546 H CB 2.021 30.776 29.762 -1.678 0.000 1.529 546 H HN 0.199 nan 8.280 nan 0.000 0.510 547 S N 1.394 116.879 115.700 -0.359 0.000 2.632 547 S HA 0.542 5.012 4.470 0.001 0.000 0.289 547 S C -0.760 173.820 174.600 -0.034 0.000 1.115 547 S CA -0.934 57.142 58.200 -0.207 0.000 0.889 547 S CB 2.833 65.909 63.200 -0.205 0.000 1.116 547 S HN 0.631 nan 8.310 nan 0.000 0.486 548 K N 0.851 121.253 120.400 0.004 0.000 2.592 548 K HA 0.221 4.541 4.320 0.001 0.000 0.259 548 K C -2.290 174.243 176.600 -0.112 0.000 0.937 548 K CA -0.420 55.886 56.287 0.032 0.000 0.874 548 K CB 0.739 33.371 32.500 0.220 0.000 1.339 548 K HN 0.606 nan 8.250 nan 0.000 0.425 549 W N 3.406 124.651 121.300 -0.092 0.000 2.376 549 W HA 0.425 5.086 4.660 0.000 0.000 0.322 549 W C -0.480 175.884 176.519 -0.258 0.000 1.160 549 W CA -0.178 57.145 57.345 -0.036 0.000 1.218 549 W CB 0.664 30.120 29.460 -0.007 0.000 1.205 549 W HN 0.341 nan 8.180 nan 0.000 0.559 550 Y N 1.104 121.634 120.300 0.384 0.000 2.409 550 Y HA 0.159 4.710 4.550 0.001 0.000 0.343 550 Y C -0.029 176.063 175.900 0.320 0.000 0.973 550 Y CA -1.283 56.995 58.100 0.297 0.000 1.064 550 Y CB 1.460 40.073 38.460 0.256 0.000 1.207 550 Y HN 0.321 nan 8.280 nan 0.000 0.452 551 D N 1.866 122.470 120.400 0.338 0.000 2.401 551 D HA 0.256 4.896 4.640 0.001 0.000 0.254 551 D C 0.929 177.425 176.300 0.326 0.000 1.192 551 D CA 0.452 54.605 54.000 0.254 0.000 0.885 551 D CB 1.337 42.233 40.800 0.160 0.000 1.147 551 D HN 0.707 nan 8.370 nan 0.000 0.478 552 A N 4.589 127.596 122.820 0.311 0.000 1.986 552 A HA -0.228 4.092 4.320 0.001 0.000 0.220 552 A C 1.994 179.748 177.584 0.284 0.000 1.171 552 A CA 1.555 53.830 52.037 0.396 0.000 0.640 552 A CB -0.390 18.704 19.000 0.157 0.000 0.811 552 A HN 0.678 nan 8.150 nan 0.000 0.451 553 K N -0.630 119.876 120.400 0.176 0.000 2.076 553 K HA -0.111 4.210 4.320 0.001 0.000 0.204 553 K C 2.086 178.751 176.600 0.109 0.000 1.051 553 K CA 1.350 57.709 56.287 0.120 0.000 0.949 553 K CB -0.102 32.446 32.500 0.080 0.000 0.726 553 K HN 0.625 nan 8.250 nan 0.000 0.443 554 E N -0.014 120.261 120.200 0.126 0.000 2.047 554 E HA -0.164 4.186 4.350 0.001 0.000 0.191 554 E C 1.777 178.438 176.600 0.101 0.000 0.987 554 E CA 1.020 57.483 56.400 0.105 0.000 0.799 554 E CB -0.112 29.660 29.700 0.119 0.000 0.752 554 E HN 0.370 nan 8.360 nan 0.000 0.449 555 A N 0.941 123.855 122.820 0.157 0.000 1.892 555 A HA -0.273 4.048 4.320 0.001 0.000 0.218 555 A C 2.378 179.953 177.584 -0.015 0.000 1.188 555 A CA 2.527 54.625 52.037 0.103 0.000 0.631 555 A CB -1.002 18.133 19.000 0.225 0.000 0.822 555 A HN 0.487 nan 8.150 nan 0.000 0.447 556 S N -0.300 115.420 115.700 0.034 0.000 2.368 556 S HA -0.129 4.341 4.470 0.001 0.000 0.225 556 S C 1.803 176.381 174.600 -0.036 0.000 1.030 556 S CA 1.693 59.879 58.200 -0.023 0.000 0.999 556 S CB -0.616 62.612 63.200 0.046 0.000 0.844 556 S HN 0.494 nan 8.310 nan 0.000 0.459 557 M N 1.025 120.624 119.600 -0.002 0.000 2.686 557 M HA 0.162 4.642 4.480 0.001 0.000 0.246 557 M C 1.681 177.967 176.300 -0.023 0.000 1.096 557 M CA 0.737 56.032 55.300 -0.008 0.000 1.076 557 M CB -0.152 32.454 32.600 0.010 0.000 1.504 557 M HN 0.443 nan 8.290 nan 0.000 0.524 558 E N -0.779 119.397 120.200 -0.040 0.000 2.391 558 E HA 0.157 4.507 4.350 0.001 0.000 0.206 558 E C 1.396 177.938 176.600 -0.097 0.000 0.851 558 E CA 0.566 56.935 56.400 -0.051 0.000 1.059 558 E CB 0.847 30.527 29.700 -0.032 0.000 1.065 558 E HN 0.518 nan 8.360 nan 0.000 0.512 559 G N 1.918 110.629 108.800 -0.149 0.000 2.179 559 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 559 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 559 G C 0.219 174.940 174.900 -0.299 0.000 0.977 559 G CA 0.931 45.897 45.100 -0.225 0.000 0.641 559 G HN 0.287 nan 8.290 nan 0.000 0.533 560 I N -3.045 117.381 120.570 -0.240 0.000 3.263 560 I HA 0.884 5.055 4.170 0.001 0.000 0.314 560 I C -0.279 175.743 176.117 -0.158 0.000 1.269 560 I CA -1.558 59.608 61.300 -0.224 0.000 0.942 560 I CB 1.935 39.842 38.000 -0.155 0.000 1.305 560 I HN 0.934 nan 8.210 nan 0.000 0.474 561 V N -1.562 118.252 119.914 -0.166 0.000 2.789 561 V HA 0.876 4.996 4.120 0.001 0.000 0.311 561 V C -0.671 175.241 176.094 -0.303 0.000 1.073 561 V CA -0.298 61.825 62.300 -0.295 0.000 0.921 561 V CB 1.441 32.896 31.823 -0.612 0.000 1.009 561 V HN 0.914 nan 8.190 nan 0.000 0.426 562 T N 6.380 120.801 114.554 -0.223 0.000 2.786 562 T HA 0.650 5.001 4.350 0.001 0.000 0.283 562 T C -0.088 174.517 174.700 -0.159 0.000 0.992 562 T CA -0.210 61.790 62.100 -0.167 0.000 0.954 562 T CB 1.021 69.853 68.868 -0.060 0.000 0.934 562 T HN 1.001 nan 8.240 nan 0.000 0.440 563 I N 1.904 122.270 120.570 -0.340 0.000 2.437 563 I HA 0.869 5.040 4.170 0.001 0.000 0.298 563 I C -0.124 175.742 176.117 -0.418 0.000 0.984 563 I CA -1.066 59.914 61.300 -0.534 0.000 1.214 563 I CB 1.315 38.587 38.000 -1.214 0.000 1.365 563 I HN 0.429 nan 8.210 nan 0.000 0.469 564 V N 1.709 121.449 119.914 -0.290 0.000 3.155 564 V HA 0.961 5.082 4.120 0.001 0.000 0.313 564 V C 0.561 176.604 176.094 -0.084 0.000 1.162 564 V CA -0.048 62.161 62.300 -0.152 0.000 1.048 564 V CB 0.988 32.780 31.823 -0.052 0.000 1.092 564 V HN 1.399 nan 8.190 nan 0.000 0.447 565 G N 0.537 109.318 108.800 -0.031 0.000 2.132 565 G HA2 -0.146 3.814 3.960 0.001 0.000 0.228 565 G HA3 -0.146 3.814 3.960 0.001 0.000 0.228 565 G C -0.355 174.561 174.900 0.028 0.000 1.000 565 G CA 0.296 45.411 45.100 0.025 0.000 0.693 565 G HN 1.022 nan 8.290 nan 0.000 0.515 566 L N -0.588 120.616 121.223 -0.031 0.000 2.439 566 L HA 0.576 4.916 4.340 0.001 0.000 0.259 566 L C 0.920 177.878 176.870 0.146 0.000 1.129 566 L CA -0.786 54.047 54.840 -0.012 0.000 0.803 566 L CB 0.738 42.656 42.059 -0.236 0.000 1.161 566 L HN -0.007 nan 8.230 nan 0.000 0.462 567 K N 1.333 121.923 120.400 0.315 0.000 2.130 567 K HA 0.385 4.705 4.320 0.001 0.000 0.268 567 K C -2.427 174.297 176.600 0.206 0.000 0.983 567 K CA -1.708 54.712 56.287 0.222 0.000 0.893 567 K CB 1.076 33.687 32.500 0.185 0.000 1.066 567 K HN 0.205 nan 8.250 nan 0.000 0.450 568 P HA -0.019 nan 4.420 nan 0.000 0.271 568 P C -0.936 176.416 177.300 0.086 0.000 1.218 568 P CA 0.133 63.296 63.100 0.105 0.000 0.780 568 P CB 0.373 32.114 31.700 0.070 0.000 0.901 569 E N -1.496 118.754 120.200 0.082 0.000 2.440 569 E HA -0.174 4.176 4.350 0.001 0.000 0.246 569 E C -0.644 175.965 176.600 0.013 0.000 1.165 569 E CA 0.646 57.073 56.400 0.046 0.000 0.726 569 E CB -2.120 27.596 29.700 0.026 0.000 1.271 569 E HN 0.428 nan 8.360 nan 0.000 0.397 570 T N 0.477 115.048 114.554 0.029 0.000 2.863 570 T HA 0.349 4.700 4.350 0.001 0.000 0.285 570 T C 0.038 174.622 174.700 -0.193 0.000 1.009 570 T CA -0.580 61.450 62.100 -0.116 0.000 0.989 570 T CB 1.871 70.627 68.868 -0.187 0.000 1.004 570 T HN -0.061 nan 8.240 nan 0.000 0.455 571 T N 3.469 117.839 114.554 -0.305 0.000 2.749 571 T HA 0.467 4.818 4.350 0.001 0.000 0.295 571 T C -0.891 173.496 174.700 -0.522 0.000 0.936 571 T CA -0.085 61.826 62.100 -0.314 0.000 1.060 571 T CB -0.037 68.705 68.868 -0.210 0.000 0.904 571 T HN 0.378 nan 8.240 nan 0.000 0.500 572 Y N 0.833 120.772 120.300 -0.601 0.000 2.587 572 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 572 Y C 0.169 175.775 175.900 -0.490 0.000 1.065 572 Y CA -1.192 56.551 58.100 -0.596 0.000 1.126 572 Y CB 1.699 39.655 38.460 -0.841 0.000 1.279 572 Y HN 0.699 nan 8.280 nan 0.000 0.489 573 A N 1.172 124.019 122.820 0.044 0.000 2.371 573 A HA 0.762 5.082 4.320 0.001 0.000 0.311 573 A C -1.798 176.054 177.584 0.447 0.000 1.068 573 A CA -0.712 51.434 52.037 0.182 0.000 0.744 573 A CB 1.505 20.573 19.000 0.115 0.000 1.239 573 A HN 0.543 nan 8.150 nan 0.000 0.435 574 V N 3.058 123.256 119.914 0.474 0.000 2.876 574 V HA 0.944 5.065 4.120 0.001 0.000 0.312 574 V C -0.924 175.352 176.094 0.303 0.000 1.085 574 V CA -0.679 61.911 62.300 0.484 0.000 0.945 574 V CB 2.094 34.169 31.823 0.420 0.000 1.017 574 V HN 1.211 nan 8.190 nan 0.000 0.428 575 R N 5.340 125.966 120.500 0.209 0.000 2.604 575 R HA 0.722 5.063 4.340 0.001 0.000 0.270 575 R C -2.293 173.978 176.300 -0.048 0.000 1.052 575 R CA -0.918 55.206 56.100 0.039 0.000 0.902 575 R CB 1.603 31.883 30.300 -0.034 0.000 1.233 575 R HN 0.584 nan 8.270 nan 0.000 0.455 576 L N 1.213 122.371 121.223 -0.109 0.000 2.319 576 L HA 0.955 5.296 4.340 0.001 0.000 0.267 576 L C -0.483 176.312 176.870 -0.124 0.000 1.011 576 L CA -1.275 53.466 54.840 -0.165 0.000 0.818 576 L CB 2.212 44.058 42.059 -0.354 0.000 1.316 576 L HN 0.949 nan 8.230 nan 0.000 0.432 577 A N 0.798 123.568 122.820 -0.083 0.000 2.486 577 A HA 0.872 5.192 4.320 0.001 0.000 0.300 577 A C -1.032 176.591 177.584 0.066 0.000 1.048 577 A CA -0.454 51.566 52.037 -0.029 0.000 0.696 577 A CB 1.762 20.715 19.000 -0.078 0.000 1.278 577 A HN 0.749 nan 8.150 nan 0.000 0.405 578 A N 0.832 123.688 122.820 0.059 0.000 2.303 578 A HA 0.752 5.072 4.320 0.001 0.000 0.317 578 A C -0.846 176.727 177.584 -0.018 0.000 1.149 578 A CA -0.398 51.611 52.037 -0.047 0.000 0.822 578 A CB 0.821 19.785 19.000 -0.059 0.000 1.131 578 A HN 1.772 nan 8.150 nan 0.000 0.493 579 L N 2.563 123.756 121.223 -0.050 0.000 2.362 579 L HA 0.644 4.985 4.340 0.001 0.000 0.275 579 L C -0.487 176.349 176.870 -0.057 0.000 0.998 579 L CA -0.293 54.560 54.840 0.022 0.000 0.820 579 L CB 1.626 43.772 42.059 0.145 0.000 1.270 579 L HN 0.951 nan 8.230 nan 0.000 0.415 580 N N 2.572 121.248 118.700 -0.040 0.000 3.091 580 N HA 0.544 5.284 4.740 0.001 0.000 0.329 580 N C 0.744 176.230 175.510 -0.040 0.000 1.430 580 N CA -0.267 52.755 53.050 -0.046 0.000 0.755 580 N CB 0.137 38.603 38.487 -0.035 0.000 1.626 580 N HN 0.460 nan 8.380 nan 0.000 0.614 581 G N 0.189 108.968 108.800 -0.035 0.000 2.514 581 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 581 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 581 G C 1.086 175.969 174.900 -0.027 0.000 1.198 581 G CA 0.930 46.010 45.100 -0.033 0.000 0.780 581 G HN 0.540 nan 8.290 nan 0.000 0.565 582 K N 0.784 121.172 120.400 -0.019 0.000 2.044 582 K HA 0.024 4.344 4.320 0.001 0.000 0.210 582 K C 1.392 177.985 176.600 -0.012 0.000 1.049 582 K CA 1.280 57.560 56.287 -0.013 0.000 0.927 582 K CB -0.720 31.775 32.500 -0.008 0.000 0.713 582 K HN 0.613 nan 8.250 nan 0.000 0.443 583 G N -0.208 108.586 108.800 -0.010 0.000 2.356 583 G HA2 0.146 4.106 3.960 0.001 0.000 0.288 583 G HA3 0.146 4.106 3.960 0.001 0.000 0.288 583 G C -1.933 172.980 174.900 0.021 0.000 1.302 583 G CA -0.720 44.381 45.100 0.001 0.000 0.887 583 G HN 0.095 nan 8.290 nan 0.000 0.521 584 L N 1.843 123.096 121.223 0.052 0.000 2.462 584 L HA 0.609 4.949 4.340 0.001 0.000 0.272 584 L C 1.229 178.125 176.870 0.043 0.000 1.166 584 L CA 1.170 56.061 54.840 0.086 0.000 0.880 584 L CB 0.419 42.562 42.059 0.139 0.000 1.142 584 L HN 1.196 nan 8.230 nan 0.000 0.473 585 G N 4.095 112.915 108.800 0.033 0.000 2.504 585 G HA2 0.283 4.244 3.960 0.001 0.000 0.257 585 G HA3 0.283 4.244 3.960 0.001 0.000 0.257 585 G C -0.729 174.172 174.900 0.002 0.000 1.451 585 G CA -0.550 44.559 45.100 0.015 0.000 1.059 585 G HN 0.702 nan 8.290 nan 0.000 0.550 586 E N -0.430 119.767 120.200 -0.004 0.000 2.204 586 E HA 0.339 4.689 4.350 0.001 0.000 0.276 586 E C 0.307 176.889 176.600 -0.031 0.000 0.974 586 E CA -0.393 55.995 56.400 -0.020 0.000 0.815 586 E CB 1.990 31.683 29.700 -0.013 0.000 1.119 586 E HN 0.441 nan 8.360 nan 0.000 0.393 587 I N -0.096 120.438 120.570 -0.060 0.000 2.696 587 I HA 0.129 4.300 4.170 0.001 0.000 0.284 587 I C 0.700 176.786 176.117 -0.052 0.000 1.129 587 I CA -0.634 60.618 61.300 -0.081 0.000 1.410 587 I CB 0.527 38.441 38.000 -0.143 0.000 1.399 587 I HN 0.409 nan 8.210 nan 0.000 0.579 588 S N 4.052 119.723 115.700 -0.048 0.000 2.641 588 S HA 0.596 5.066 4.470 0.001 0.000 0.261 588 S C 0.302 174.897 174.600 -0.008 0.000 1.257 588 S CA -0.504 57.684 58.200 -0.020 0.000 0.983 588 S CB 1.069 64.258 63.200 -0.019 0.000 0.990 588 S HN 0.996 nan 8.310 nan 0.000 0.572 589 A N 0.364 123.193 122.820 0.015 0.000 2.386 589 A HA 0.607 4.927 4.320 0.001 0.000 0.248 589 A C 0.676 178.297 177.584 0.062 0.000 1.082 589 A CA -0.197 51.861 52.037 0.035 0.000 0.789 589 A CB -0.717 18.306 19.000 0.039 0.000 1.025 589 A HN 1.547 nan 8.150 nan 0.000 0.490 590 A N 1.442 124.321 122.820 0.098 0.000 2.450 590 A HA 0.494 4.815 4.320 0.001 0.000 0.255 590 A C 0.609 178.279 177.584 0.143 0.000 1.096 590 A CA 0.438 52.571 52.037 0.161 0.000 0.778 590 A CB -0.047 19.093 19.000 0.232 0.000 1.031 590 A HN 1.271 nan 8.150 nan 0.000 0.494 591 S N 1.795 117.597 115.700 0.171 0.000 2.433 591 S HA 0.369 4.839 4.470 0.001 0.000 0.310 591 S C -0.327 174.417 174.600 0.238 0.000 1.097 591 S CA -0.532 57.768 58.200 0.167 0.000 1.103 591 S CB 0.558 63.843 63.200 0.142 0.000 0.992 591 S HN 0.750 nan 8.310 nan 0.000 0.469 592 E N 3.648 123.959 120.200 0.184 0.000 2.216 592 E HA 0.612 4.962 4.350 0.001 0.000 0.279 592 E C -0.844 175.898 176.600 0.236 0.000 0.997 592 E CA -0.641 55.852 56.400 0.154 0.000 0.817 592 E CB 0.753 30.491 29.700 0.064 0.000 1.096 592 E HN 0.605 nan 8.360 nan 0.000 0.393 593 F N 1.197 121.187 119.950 0.066 0.000 2.711 593 F HA 0.578 5.105 4.527 0.001 0.000 0.313 593 F C -1.606 174.238 175.800 0.073 0.000 1.141 593 F CA -1.217 56.809 58.000 0.044 0.000 0.941 593 F CB 1.222 40.230 39.000 0.014 0.000 1.349 593 F HN 0.192 nan 8.300 nan 0.000 0.464 594 K N 1.726 122.261 120.400 0.226 0.000 2.471 594 K HA 0.464 4.784 4.320 0.001 0.000 0.252 594 K C -0.658 176.096 176.600 0.257 0.000 0.938 594 K CA -0.499 55.855 56.287 0.113 0.000 0.796 594 K CB 1.927 34.455 32.500 0.047 0.000 1.161 594 K HN 1.011 nan 8.250 nan 0.000 0.425 595 T N 0.580 115.297 114.554 0.271 0.000 2.748 595 T HA 0.123 4.474 4.350 0.001 0.000 0.304 595 T C 0.329 175.115 174.700 0.144 0.000 1.041 595 T CA -0.387 61.863 62.100 0.250 0.000 1.033 595 T CB 0.746 69.775 68.868 0.268 0.000 0.995 595 T HN 0.593 nan 8.240 nan 0.000 0.536 596 Q N 1.190 121.062 119.800 0.121 0.000 2.199 596 Q HA 0.442 4.782 4.340 0.001 0.000 0.232 596 Q C -2.283 173.766 176.000 0.082 0.000 0.969 596 Q CA -2.264 53.594 55.803 0.091 0.000 0.925 596 Q CB 0.922 29.719 28.738 0.098 0.000 1.198 596 Q HN 0.558 nan 8.270 nan 0.000 0.494 597 P HA 0.072 nan 4.420 nan 0.000 0.279 597 P C -0.688 176.638 177.300 0.044 0.000 1.252 597 P CA -0.389 62.739 63.100 0.047 0.000 0.811 597 P CB 0.923 32.643 31.700 0.034 0.000 1.035 598 V N 0.007 119.942 119.914 0.034 0.000 2.614 598 V HA 0.550 4.670 4.120 0.001 0.000 0.291 598 V C 0.448 176.551 176.094 0.014 0.000 1.049 598 V CA -0.318 61.995 62.300 0.023 0.000 1.038 598 V CB 0.170 32.002 31.823 0.015 0.000 0.980 598 V HN 0.659 nan 8.190 nan 0.000 0.481 599 R N 2.693 123.197 120.500 0.007 0.000 2.939 599 R HA 0.530 4.870 4.340 0.001 0.000 0.254 599 R C -0.236 176.059 176.300 -0.008 0.000 1.123 599 R CA -0.590 55.511 56.100 0.003 0.000 1.020 599 R CB 1.365 31.669 30.300 0.007 0.000 1.206 599 R HN 0.823 nan 8.270 nan 0.000 0.491 600 E N 2.778 122.973 120.200 -0.008 0.000 2.373 600 E HA 0.155 4.506 4.350 0.001 0.000 0.267 600 E C -1.998 174.590 176.600 -0.019 0.000 1.032 600 E CA -1.546 54.845 56.400 -0.014 0.000 0.889 600 E CB 0.527 30.221 29.700 -0.010 0.000 0.984 600 E HN 0.501 nan 8.360 nan 0.000 0.425 601 P HA -0.039 nan 4.420 nan 0.000 0.272 601 P C -0.560 176.730 177.300 -0.018 0.000 1.240 601 P CA -0.227 62.853 63.100 -0.032 0.000 0.791 601 P CB 0.733 32.401 31.700 -0.054 0.000 0.978 602 S N -0.294 115.399 115.700 -0.011 0.000 2.654 602 S HA 0.663 5.134 4.470 0.001 0.000 0.283 602 S C 0.186 174.792 174.600 0.011 0.000 1.180 602 S CA -0.880 57.318 58.200 -0.005 0.000 1.021 602 S CB 0.888 64.084 63.200 -0.007 0.000 1.018 602 S HN 0.674 nan 8.310 nan 0.000 0.532 603 A N 2.466 125.289 122.820 0.006 0.000 2.407 603 A HA 0.612 4.933 4.320 0.001 0.000 0.248 603 A C -1.927 175.676 177.584 0.032 0.000 1.082 603 A CA -1.399 50.651 52.037 0.021 0.000 0.785 603 A CB -0.611 18.378 19.000 -0.018 0.000 1.020 603 A HN 0.739 nan 8.150 nan 0.000 0.489 604 P HA 0.285 nan 4.420 nan 0.000 0.278 604 P C -0.932 176.362 177.300 -0.010 0.000 1.266 604 P CA -0.491 62.626 63.100 0.029 0.000 0.807 604 P CB 0.726 32.439 31.700 0.021 0.000 1.094 605 K N 0.894 121.277 120.400 -0.028 0.000 2.143 605 K HA 0.488 4.808 4.320 0.001 0.000 0.272 605 K C -0.080 176.494 176.600 -0.043 0.000 1.001 605 K CA -0.634 55.640 56.287 -0.022 0.000 0.915 605 K CB 0.723 33.212 32.500 -0.018 0.000 1.047 605 K HN 0.482 nan 8.250 nan 0.000 0.458 606 L N 1.735 122.951 121.223 -0.012 0.000 2.329 606 L HA 0.414 4.754 4.340 0.001 0.000 0.279 606 L C 0.150 176.965 176.870 -0.092 0.000 1.014 606 L CA -0.640 54.159 54.840 -0.069 0.000 0.814 606 L CB 1.578 43.641 42.059 0.007 0.000 1.257 606 L HN 0.612 nan 8.230 nan 0.000 0.424 607 E N 1.863 121.916 120.200 -0.245 0.000 2.246 607 E HA 0.533 4.884 4.350 0.001 0.000 0.266 607 E C -0.724 175.602 176.600 -0.456 0.000 0.880 607 E CA -0.635 55.635 56.400 -0.216 0.000 0.762 607 E CB 2.081 31.720 29.700 -0.101 0.000 1.180 607 E HN 0.712 nan 8.360 nan 0.000 0.416 608 G N 2.826 111.357 108.800 -0.449 0.000 2.425 608 G HA2 0.368 4.328 3.960 0.001 0.000 0.302 608 G HA3 0.368 4.328 3.960 0.001 0.000 0.302 608 G C -0.959 173.853 174.900 -0.147 0.000 1.159 608 G CA -0.232 44.602 45.100 -0.444 0.000 0.865 608 G HN 0.501 nan 8.290 nan 0.000 0.515 609 Q N 0.128 119.822 119.800 -0.175 0.000 2.391 609 Q HA 0.287 4.628 4.340 0.001 0.000 0.279 609 Q C -0.395 175.533 176.000 -0.121 0.000 1.028 609 Q CA -0.875 54.860 55.803 -0.114 0.000 0.836 609 Q CB 2.148 30.807 28.738 -0.131 0.000 1.414 609 Q HN 0.612 nan 8.270 nan 0.000 0.397 610 R N 0.449 120.904 120.500 -0.075 0.000 2.640 610 R HA 0.175 4.515 4.340 0.001 0.000 0.270 610 R C 0.401 176.639 176.300 -0.103 0.000 1.024 610 R CA 0.922 56.981 56.100 -0.069 0.000 1.085 610 R CB 0.330 30.610 30.300 -0.034 0.000 0.963 610 R HN 0.697 nan 8.270 nan 0.000 0.426 611 G N 0.452 109.187 108.800 -0.108 0.000 2.568 611 G HA2 0.039 4.000 3.960 0.001 0.000 0.293 611 G HA3 0.039 4.000 3.960 0.001 0.000 0.293 611 G C 0.574 175.427 174.900 -0.077 0.000 1.347 611 G CA -0.450 44.579 45.100 -0.119 0.000 1.039 611 G HN 0.793 nan 8.290 nan 0.000 0.523 612 E N -0.891 119.267 120.200 -0.071 0.000 2.150 612 E HA -0.033 4.317 4.350 0.001 0.000 0.193 612 E C -0.287 176.307 176.600 -0.011 0.000 0.985 612 E CA 0.826 57.203 56.400 -0.039 0.000 0.814 612 E CB -0.002 29.677 29.700 -0.035 0.000 0.752 612 E HN 0.345 nan 8.360 nan 0.000 0.466 613 D N -0.464 119.922 120.400 -0.022 0.000 2.467 613 D HA 0.201 4.841 4.640 0.001 0.000 0.245 613 D C 0.701 176.991 176.300 -0.016 0.000 1.038 613 D CA -0.306 53.705 54.000 0.018 0.000 1.038 613 D CB 1.463 42.271 40.800 0.014 0.000 1.278 613 D HN 0.126 nan 8.370 nan 0.000 0.564 614 G N -0.489 108.342 108.800 0.052 0.000 2.650 614 G HA2 -0.140 3.820 3.960 0.001 0.000 0.214 614 G HA3 -0.140 3.820 3.960 0.001 0.000 0.214 614 G C 0.672 175.406 174.900 -0.277 0.000 1.136 614 G CA 0.041 45.164 45.100 0.037 0.000 0.789 614 G HN 0.623 nan 8.290 nan 0.000 0.536 615 N N -0.656 117.657 118.700 -0.645 0.000 2.389 615 N HA 0.254 4.994 4.740 0.001 0.000 0.260 615 N C 0.016 175.303 175.510 -0.371 0.000 1.191 615 N CA -0.151 52.456 53.050 -0.738 0.000 0.885 615 N CB 0.691 38.326 38.487 -1.419 0.000 1.162 615 N HN 0.162 nan 8.380 nan 0.000 0.512 616 S N -0.033 115.527 115.700 -0.234 0.000 2.618 616 S HA 0.656 5.126 4.470 0.001 0.000 0.277 616 S C -0.940 173.535 174.600 -0.209 0.000 1.138 616 S CA -0.821 57.256 58.200 -0.204 0.000 0.844 616 S CB 2.227 65.321 63.200 -0.176 0.000 1.127 616 S HN 0.241 nan 8.310 nan 0.000 0.474 617 I N 0.058 120.447 120.570 -0.301 0.000 3.006 617 I HA 0.589 4.759 4.170 0.001 0.000 0.306 617 I C -1.916 173.994 176.117 -0.346 0.000 1.250 617 I CA -0.799 60.263 61.300 -0.397 0.000 0.996 617 I CB 2.220 39.717 38.000 -0.837 0.000 1.261 617 I HN 0.908 nan 8.210 nan 0.000 0.442 618 K N 5.344 125.554 120.400 -0.316 0.000 2.450 618 K HA 0.574 4.895 4.320 0.001 0.000 0.257 618 K C -1.918 174.493 176.600 -0.315 0.000 0.953 618 K CA -0.545 55.580 56.287 -0.269 0.000 0.844 618 K CB 1.811 34.177 32.500 -0.224 0.000 1.103 618 K HN 0.420 nan 8.250 nan 0.000 0.429 619 V N 4.400 124.132 119.914 -0.302 0.000 2.333 619 V HA 0.219 4.340 4.120 0.001 0.000 0.274 619 V C -0.392 175.589 176.094 -0.188 0.000 1.028 619 V CA -0.890 61.192 62.300 -0.363 0.000 0.851 619 V CB 0.856 32.465 31.823 -0.357 0.000 1.000 619 V HN 0.785 nan 8.190 nan 0.000 0.456 620 N N 4.774 123.381 118.700 -0.155 0.000 2.479 620 N HA 0.581 5.321 4.740 0.001 0.000 0.285 620 N C -0.952 174.462 175.510 -0.160 0.000 1.075 620 N CA -0.625 52.413 53.050 -0.019 0.000 0.967 620 N CB 1.398 39.909 38.487 0.040 0.000 1.137 620 N HN 0.539 nan 8.380 nan 0.000 0.472 621 L N 3.012 124.092 121.223 -0.238 0.000 2.272 621 L HA 0.458 4.798 4.340 0.001 0.000 0.289 621 L C -0.367 176.378 176.870 -0.210 0.000 1.032 621 L CA -0.594 54.089 54.840 -0.262 0.000 0.810 621 L CB 0.902 42.718 42.059 -0.406 0.000 1.205 621 L HN 0.439 nan 8.230 nan 0.000 0.422 622 I N 3.770 124.255 120.570 -0.142 0.000 2.306 622 I HA 0.186 4.356 4.170 0.001 0.000 0.288 622 I C 0.056 176.130 176.117 -0.073 0.000 1.036 622 I CA -0.751 60.492 61.300 -0.094 0.000 1.221 622 I CB 0.904 38.868 38.000 -0.060 0.000 1.385 622 I HN 0.467 nan 8.210 nan 0.000 0.472 623 K N 5.465 125.827 120.400 -0.064 0.000 2.436 623 K HA 0.214 4.534 4.320 0.001 0.000 0.275 623 K C -0.211 176.388 176.600 -0.000 0.000 0.999 623 K CA 0.211 56.494 56.287 -0.008 0.000 0.980 623 K CB 0.459 32.965 32.500 0.009 0.000 0.919 623 K HN 0.482 nan 8.250 nan 0.000 0.484 624 Q N 0.452 120.265 119.800 0.023 0.000 2.668 624 Q HA 0.182 4.523 4.340 0.001 0.000 0.298 624 Q C -1.017 174.979 176.000 -0.007 0.000 1.071 624 Q CA -1.186 54.618 55.803 0.002 0.000 0.789 624 Q CB 1.175 29.915 28.738 0.003 0.000 1.497 624 Q HN 0.573 nan 8.270 nan 0.000 0.460 625 D N 1.718 122.104 120.400 -0.023 0.000 2.581 625 D HA -0.101 4.540 4.640 0.001 0.000 0.238 625 D C 0.149 176.428 176.300 -0.035 0.000 1.145 625 D CA 0.534 54.511 54.000 -0.040 0.000 0.866 625 D CB 0.513 41.291 40.800 -0.036 0.000 1.151 625 D HN 0.493 nan 8.370 nan 0.000 0.500 626 D N 2.514 122.883 120.400 -0.052 0.000 2.340 626 D HA 0.136 4.776 4.640 0.001 0.000 0.220 626 D C 1.482 177.750 176.300 -0.053 0.000 1.039 626 D CA 0.467 54.433 54.000 -0.057 0.000 0.866 626 D CB -0.126 40.630 40.800 -0.073 0.000 0.913 626 D HN 0.562 nan 8.370 nan 0.000 0.523 627 G N -0.784 107.989 108.800 -0.046 0.000 2.176 627 G HA2 -0.116 3.844 3.960 0.001 0.000 0.253 627 G HA3 -0.116 3.844 3.960 0.001 0.000 0.253 627 G C 1.155 176.040 174.900 -0.024 0.000 0.979 627 G CA 0.254 45.336 45.100 -0.030 0.000 0.641 627 G HN 1.413 nan 8.290 nan 0.000 0.530 628 G N -1.840 106.934 108.800 -0.043 0.000 2.184 628 G HA2 0.241 4.201 3.960 0.001 0.000 0.206 628 G HA3 0.241 4.201 3.960 0.001 0.000 0.206 628 G C 0.221 175.105 174.900 -0.027 0.000 0.995 628 G CA 1.366 46.449 45.100 -0.029 0.000 0.651 628 G HN 2.234 nan 8.290 nan 0.000 0.511 629 S N 0.268 115.943 115.700 -0.041 0.000 2.549 629 S HA 0.790 5.260 4.470 0.001 0.000 0.280 629 S C -2.974 171.588 174.600 -0.064 0.000 1.109 629 S CA -1.016 57.159 58.200 -0.042 0.000 0.905 629 S CB 2.305 65.484 63.200 -0.035 0.000 1.081 629 S HN 0.029 nan 8.310 nan 0.000 0.477 630 P HA 0.177 nan 4.420 nan 0.000 0.269 630 P C -0.594 176.632 177.300 -0.122 0.000 1.215 630 P CA -0.394 62.654 63.100 -0.087 0.000 0.780 630 P CB 0.236 31.889 31.700 -0.078 0.000 0.898 631 I N 3.238 123.716 120.570 -0.153 0.000 2.496 631 I HA 0.109 4.279 4.170 0.001 0.000 0.285 631 I C 1.805 177.761 176.117 -0.269 0.000 1.080 631 I CA 0.415 61.572 61.300 -0.238 0.000 1.404 631 I CB 0.481 38.280 38.000 -0.335 0.000 1.403 631 I HN 0.532 nan 8.210 nan 0.000 0.539 632 R N 5.115 125.431 120.500 -0.306 0.000 2.064 632 R HA 0.082 4.422 4.340 0.001 0.000 0.221 632 R C -0.056 175.819 176.300 -0.708 0.000 1.136 632 R CA 0.832 56.663 56.100 -0.450 0.000 0.980 632 R CB 0.486 30.588 30.300 -0.329 0.000 0.876 632 R HN 0.626 nan 8.270 nan 0.000 0.437 633 H N -2.492 116.460 119.070 -0.196 0.000 2.990 633 H HA 0.221 4.777 4.556 0.001 0.000 0.336 633 H C -1.637 173.520 175.328 -0.285 0.000 1.306 633 H CA -0.681 55.269 56.048 -0.163 0.000 1.118 633 H CB 0.973 30.700 29.762 -0.059 0.000 1.856 633 H HN 0.004 nan 8.280 nan 0.000 0.538 634 Y N 1.067 121.453 120.300 0.143 0.000 2.328 634 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 634 Y C 0.054 175.995 175.900 0.068 0.000 0.958 634 Y CA -0.555 57.588 58.100 0.072 0.000 1.167 634 Y CB 1.172 39.656 38.460 0.039 0.000 1.151 634 Y HN 0.204 nan 8.280 nan 0.000 0.470 635 L N 5.337 126.668 121.223 0.180 0.000 2.261 635 L HA 0.468 4.809 4.340 0.001 0.000 0.289 635 L C -0.561 176.386 176.870 0.128 0.000 1.059 635 L CA -0.730 54.176 54.840 0.110 0.000 0.816 635 L CB 0.361 42.453 42.059 0.055 0.000 1.191 635 L HN 0.304 nan 8.230 nan 0.000 0.431 636 V N 4.426 124.418 119.914 0.129 0.000 2.539 636 V HA 0.549 4.669 4.120 0.001 0.000 0.292 636 V C 0.179 176.379 176.094 0.176 0.000 1.045 636 V CA -0.592 61.808 62.300 0.167 0.000 0.945 636 V CB 1.829 33.750 31.823 0.164 0.000 0.993 636 V HN 0.720 nan 8.190 nan 0.000 0.464 637 R N 2.530 123.180 120.500 0.250 0.000 2.668 637 R HA 0.628 4.969 4.340 0.001 0.000 0.272 637 R C -1.896 174.748 176.300 0.573 0.000 1.019 637 R CA -0.721 55.532 56.100 0.254 0.000 0.894 637 R CB 2.690 32.893 30.300 -0.161 0.000 1.228 637 R HN 0.847 nan 8.270 nan 0.000 0.460 638 Y N -0.597 119.995 120.300 0.487 0.000 2.638 638 Y HA 0.715 5.266 4.550 0.001 0.000 0.335 638 Y C -1.340 174.753 175.900 0.321 0.000 1.155 638 Y CA -1.184 57.185 58.100 0.449 0.000 1.046 638 Y CB 1.634 40.282 38.460 0.313 0.000 1.303 638 Y HN 0.745 nan 8.280 nan 0.000 0.460 639 R N 1.468 122.069 120.500 0.169 0.000 2.765 639 R HA 0.807 5.148 4.340 0.001 0.000 0.277 639 R C -1.977 174.344 176.300 0.036 0.000 1.028 639 R CA -0.762 55.292 56.100 -0.076 0.000 0.860 639 R CB 0.987 30.976 30.300 -0.518 0.000 1.270 639 R HN 1.241 nan 8.270 nan 0.000 0.484 640 A N 2.608 125.352 122.820 -0.127 0.000 2.409 640 A HA 0.421 4.741 4.320 0.001 0.000 0.262 640 A C 0.415 177.731 177.584 -0.447 0.000 1.113 640 A CA -0.716 50.977 52.037 -0.572 0.000 0.790 640 A CB 0.227 18.898 19.000 -0.548 0.000 1.046 640 A HN 0.574 nan 8.150 nan 0.000 0.496 641 L N 2.287 123.239 121.223 -0.451 0.000 2.529 641 L HA 0.036 4.376 4.340 0.001 0.000 0.287 641 L C 1.333 178.022 176.870 -0.302 0.000 1.241 641 L CA 1.169 55.799 54.840 -0.350 0.000 0.857 641 L CB 0.226 42.115 42.059 -0.284 0.000 1.113 641 L HN 1.427 nan 8.230 nan 0.000 0.504 642 S N 0.433 115.973 115.700 -0.267 0.000 3.698 642 S HA -0.180 4.290 4.470 0.001 0.000 0.338 642 S C -0.198 174.276 174.600 -0.210 0.000 1.089 642 S CA 0.815 58.891 58.200 -0.208 0.000 0.991 642 S CB -1.503 61.598 63.200 -0.164 0.000 0.909 642 S HN 0.883 nan 8.310 nan 0.000 0.485 643 S N -0.376 115.165 115.700 -0.266 0.000 2.656 643 S HA 0.588 5.058 4.470 0.001 0.000 0.273 643 S C -1.521 172.904 174.600 -0.291 0.000 1.168 643 S CA -0.706 57.355 58.200 -0.233 0.000 0.817 643 S CB 1.293 64.365 63.200 -0.214 0.000 1.146 643 S HN 0.410 nan 8.310 nan 0.000 0.475 644 E N 1.088 121.168 120.200 -0.201 0.000 2.331 644 E HA 0.189 4.539 4.350 0.001 0.000 0.272 644 E C -0.905 175.592 176.600 -0.171 0.000 1.036 644 E CA -0.086 56.217 56.400 -0.161 0.000 0.864 644 E CB 0.302 29.970 29.700 -0.053 0.000 1.035 644 E HN 0.548 nan 8.360 nan 0.000 0.408 645 W N 2.608 123.822 121.300 -0.144 0.000 2.193 645 W HA -0.011 4.650 4.660 0.001 0.000 0.338 645 W C 1.202 177.596 176.519 -0.209 0.000 1.310 645 W CA -0.111 57.119 57.345 -0.192 0.000 1.243 645 W CB 0.369 29.727 29.460 -0.170 0.000 1.165 645 W HN 0.052 nan 8.180 nan 0.000 0.566 646 K N 2.616 122.959 120.400 -0.094 0.000 2.140 646 K HA 0.313 4.633 4.320 0.001 0.000 0.237 646 K C -2.084 174.487 176.600 -0.049 0.000 1.045 646 K CA -1.710 54.474 56.287 -0.171 0.000 0.896 646 K CB -0.995 31.209 32.500 -0.493 0.000 1.122 646 K HN 0.107 nan 8.250 nan 0.000 0.503 647 P HA 0.051 nan 4.420 nan 0.000 0.269 647 P C -0.097 177.221 177.300 0.030 0.000 1.209 647 P CA -0.002 63.106 63.100 0.013 0.000 0.776 647 P CB 0.455 32.170 31.700 0.026 0.000 0.876 648 E N 1.828 122.035 120.200 0.011 0.000 2.425 648 E HA 0.177 4.527 4.350 0.001 0.000 0.258 648 E C -0.603 176.027 176.600 0.050 0.000 1.151 648 E CA -0.128 56.283 56.400 0.018 0.000 0.958 648 E CB 0.291 29.975 29.700 -0.027 0.000 0.968 648 E HN 0.305 nan 8.360 nan 0.000 0.451 649 I N 2.410 123.021 120.570 0.069 0.000 2.533 649 I HA 0.366 4.536 4.170 0.001 0.000 0.290 649 I C -0.416 175.724 176.117 0.039 0.000 1.056 649 I CA -0.724 60.616 61.300 0.067 0.000 1.057 649 I CB 1.978 40.046 38.000 0.113 0.000 1.240 649 I HN 0.380 nan 8.210 nan 0.000 0.423 650 R N 6.075 126.574 120.500 -0.002 0.000 2.295 650 R HA 0.716 5.056 4.340 0.001 0.000 0.324 650 R C -1.148 175.162 176.300 0.017 0.000 0.968 650 R CA -0.592 55.481 56.100 -0.046 0.000 0.837 650 R CB 1.610 31.785 30.300 -0.209 0.000 1.133 650 R HN 0.486 nan 8.270 nan 0.000 0.450 651 L N 4.220 125.508 121.223 0.108 0.000 2.330 651 L HA 0.607 4.947 4.340 0.001 0.000 0.271 651 L C -2.221 174.804 176.870 0.259 0.000 1.013 651 L CA -2.543 52.396 54.840 0.165 0.000 0.816 651 L CB 1.904 44.070 42.059 0.178 0.000 1.287 651 L HN 0.300 nan 8.230 nan 0.000 0.435 652 P HA 0.099 nan 4.420 nan 0.000 0.276 652 P C 0.339 177.758 177.300 0.198 0.000 1.252 652 P CA -0.494 62.717 63.100 0.184 0.000 0.802 652 P CB 0.753 32.521 31.700 0.113 0.000 1.035 653 S N -0.233 115.517 115.700 0.082 0.000 2.447 653 S HA -0.071 4.399 4.470 0.001 0.000 0.233 653 S C 1.860 176.566 174.600 0.177 0.000 1.006 653 S CA 1.171 59.422 58.200 0.084 0.000 0.957 653 S CB -1.491 61.675 63.200 -0.055 0.000 0.773 653 S HN 0.591 nan 8.310 nan 0.000 0.507 654 G N 0.763 109.621 108.800 0.098 0.000 3.088 654 G HA2 0.297 4.258 3.960 0.001 0.000 0.212 654 G HA3 0.297 4.258 3.960 0.001 0.000 0.212 654 G C 0.173 175.089 174.900 0.026 0.000 1.173 654 G CA -0.333 44.799 45.100 0.053 0.000 0.779 654 G HN 0.472 nan 8.290 nan 0.000 0.540 655 S N 0.264 115.992 115.700 0.047 0.000 2.592 655 S HA 0.291 4.762 4.470 0.001 0.000 0.271 655 S C 0.338 174.827 174.600 -0.186 0.000 1.326 655 S CA -0.347 57.825 58.200 -0.045 0.000 1.024 655 S CB 1.495 64.685 63.200 -0.016 0.000 0.921 655 S HN 0.272 nan 8.310 nan 0.000 0.527 656 D N -0.538 119.687 120.400 -0.291 0.000 2.448 656 D HA 0.113 4.754 4.640 0.001 0.000 0.256 656 D C -0.326 175.503 176.300 -0.786 0.000 1.108 656 D CA 0.352 54.021 54.000 -0.551 0.000 0.848 656 D CB 0.474 40.887 40.800 -0.645 0.000 1.281 656 D HN 0.521 nan 8.370 nan 0.000 0.509 657 H N -0.048 118.942 119.070 -0.134 0.000 2.894 657 H HA 0.459 5.016 4.556 0.001 0.000 0.367 657 H C -1.069 174.180 175.328 -0.132 0.000 1.144 657 H CA -0.581 55.381 56.048 -0.144 0.000 1.180 657 H CB 2.871 32.558 29.762 -0.125 0.000 1.758 657 H HN -0.219 nan 8.280 nan 0.000 0.541 658 V N 4.087 123.981 119.914 -0.033 0.000 2.483 658 V HA 0.417 4.537 4.120 0.001 0.000 0.297 658 V C -0.755 175.270 176.094 -0.116 0.000 1.027 658 V CA -0.655 61.604 62.300 -0.069 0.000 0.855 658 V CB 1.689 33.468 31.823 -0.074 0.000 0.995 658 V HN 0.708 nan 8.190 nan 0.000 0.424 659 M N 7.514 127.042 119.600 -0.121 0.000 2.336 659 M HA 0.647 5.128 4.480 0.001 0.000 0.342 659 M C -1.657 174.517 176.300 -0.210 0.000 1.128 659 M CA -0.052 55.147 55.300 -0.167 0.000 1.016 659 M CB 1.542 34.061 32.600 -0.134 0.000 1.665 659 M HN 0.575 nan 8.290 nan 0.000 0.445 660 L N 5.857 126.918 121.223 -0.270 0.000 2.316 660 L HA 0.543 4.883 4.340 0.001 0.000 0.280 660 L C -0.521 176.190 176.870 -0.265 0.000 1.006 660 L CA -0.552 54.089 54.840 -0.331 0.000 0.836 660 L CB 1.108 42.907 42.059 -0.432 0.000 1.221 660 L HN 0.732 nan 8.230 nan 0.000 0.418 661 K N 0.973 121.247 120.400 -0.210 0.000 2.303 661 K HA 0.570 4.891 4.320 0.001 0.000 0.233 661 K C 0.362 176.872 176.600 -0.150 0.000 1.046 661 K CA -1.022 55.165 56.287 -0.167 0.000 0.895 661 K CB 1.519 33.950 32.500 -0.115 0.000 1.220 661 K HN 0.341 nan 8.250 nan 0.000 0.470 662 S N 0.130 115.752 115.700 -0.131 0.000 3.614 662 S HA -0.142 4.328 4.470 0.001 0.000 0.360 662 S C -0.113 174.419 174.600 -0.114 0.000 1.023 662 S CA 0.290 58.434 58.200 -0.094 0.000 1.114 662 S CB -1.627 61.555 63.200 -0.031 0.000 0.907 662 S HN 0.364 nan 8.310 nan 0.000 0.470 663 L N 0.750 121.844 121.223 -0.215 0.000 2.431 663 L HA 0.422 4.763 4.340 0.001 0.000 0.260 663 L C 0.932 177.714 176.870 -0.147 0.000 1.098 663 L CA -0.999 53.726 54.840 -0.190 0.000 0.800 663 L CB 0.334 42.174 42.059 -0.364 0.000 1.210 663 L HN 0.148 nan 8.230 nan 0.000 0.465 664 D N -0.479 119.986 120.400 0.109 0.000 2.368 664 D HA 0.063 4.703 4.640 0.001 0.000 0.240 664 D C -0.714 175.583 176.300 -0.004 0.000 1.169 664 D CA 0.163 54.223 54.000 0.100 0.000 0.906 664 D CB 0.641 41.543 40.800 0.170 0.000 1.187 664 D HN 0.195 nan 8.370 nan 0.000 0.435 665 W N 0.253 121.619 121.300 0.110 0.000 2.313 665 W HA 0.131 4.792 4.660 0.001 0.000 0.328 665 W C 1.181 177.740 176.519 0.067 0.000 1.197 665 W CA -0.416 56.984 57.345 0.091 0.000 1.235 665 W CB 0.127 29.623 29.460 0.060 0.000 1.158 665 W HN 0.438 nan 8.180 nan 0.000 0.578 666 N N 0.655 119.539 118.700 0.307 0.000 2.727 666 N HA -0.204 4.536 4.740 0.001 0.000 0.249 666 N C -1.326 174.228 175.510 0.074 0.000 1.048 666 N CA 1.033 54.188 53.050 0.174 0.000 0.714 666 N CB -1.036 37.547 38.487 0.159 0.000 0.959 666 N HN 0.539 nan 8.380 nan 0.000 0.544 667 A N 0.089 122.937 122.820 0.047 0.000 2.401 667 A HA 0.650 4.970 4.320 0.001 0.000 0.310 667 A C -0.435 177.017 177.584 -0.221 0.000 1.075 667 A CA -0.716 51.251 52.037 -0.117 0.000 0.746 667 A CB 1.077 19.962 19.000 -0.192 0.000 1.277 667 A HN 0.356 nan 8.150 nan 0.000 0.425 668 E N 0.896 120.882 120.200 -0.357 0.000 2.200 668 E HA 0.464 4.814 4.350 0.001 0.000 0.283 668 E C -1.441 174.782 176.600 -0.629 0.000 1.015 668 E CA 0.151 56.319 56.400 -0.387 0.000 0.819 668 E CB 1.033 30.573 29.700 -0.266 0.000 1.081 668 E HN 0.611 nan 8.360 nan 0.000 0.397 669 Y N 0.850 120.766 120.300 -0.641 0.000 2.686 669 Y HA 0.398 4.948 4.550 0.001 0.000 0.330 669 Y C -0.016 175.657 175.900 -0.378 0.000 1.082 669 Y CA -0.892 56.866 58.100 -0.569 0.000 1.158 669 Y CB 1.963 39.968 38.460 -0.758 0.000 1.333 669 Y HN 0.459 nan 8.280 nan 0.000 0.519 670 E N 0.637 120.908 120.200 0.119 0.000 2.321 670 E HA 0.585 4.936 4.350 0.001 0.000 0.281 670 E C -2.304 174.606 176.600 0.517 0.000 0.910 670 E CA -0.486 56.065 56.400 0.250 0.000 0.770 670 E CB 1.943 31.680 29.700 0.062 0.000 1.225 670 E HN 0.409 nan 8.360 nan 0.000 0.417 671 V N 4.107 124.436 119.914 0.690 0.000 2.667 671 V HA 0.490 4.611 4.120 0.001 0.000 0.308 671 V C -1.244 175.377 176.094 0.878 0.000 1.048 671 V CA -0.559 62.184 62.300 0.738 0.000 0.928 671 V CB 1.472 33.644 31.823 0.583 0.000 1.004 671 V HN 0.597 nan 8.190 nan 0.000 0.444 672 Y N 2.206 122.763 120.300 0.428 0.000 2.406 672 Y HA 0.713 5.263 4.550 0.001 0.000 0.340 672 Y C -0.260 175.768 175.900 0.213 0.000 0.975 672 Y CA -1.036 57.265 58.100 0.335 0.000 1.056 672 Y CB 2.328 40.926 38.460 0.229 0.000 1.210 672 Y HN 0.321 nan 8.280 nan 0.000 0.448 673 V N 4.310 124.375 119.914 0.251 0.000 2.638 673 V HA 0.658 4.778 4.120 0.001 0.000 0.306 673 V C -0.935 175.247 176.094 0.146 0.000 1.052 673 V CA -0.917 61.491 62.300 0.180 0.000 0.885 673 V CB 2.141 34.036 31.823 0.119 0.000 0.999 673 V HN 0.461 nan 8.190 nan 0.000 0.424 674 V N 3.259 123.270 119.914 0.161 0.000 2.588 674 V HA 0.776 4.896 4.120 0.001 0.000 0.304 674 V C 0.291 176.465 176.094 0.134 0.000 1.042 674 V CA -0.593 61.778 62.300 0.119 0.000 0.877 674 V CB 2.020 33.889 31.823 0.077 0.000 0.996 674 V HN 1.035 nan 8.190 nan 0.000 0.425 675 A N 3.936 126.810 122.820 0.090 0.000 2.331 675 A HA 0.715 5.035 4.320 0.001 0.000 0.283 675 A C -0.166 177.360 177.584 -0.096 0.000 1.142 675 A CA -0.242 51.767 52.037 -0.046 0.000 0.812 675 A CB 0.592 19.589 19.000 -0.006 0.000 1.074 675 A HN 0.857 nan 8.150 nan 0.000 0.497 676 E N 1.377 121.468 120.200 -0.181 0.000 2.248 676 E HA 0.463 4.814 4.350 0.001 0.000 0.267 676 E C -1.143 175.370 176.600 -0.145 0.000 0.877 676 E CA -0.701 55.633 56.400 -0.109 0.000 0.759 676 E CB 1.309 30.986 29.700 -0.039 0.000 1.182 676 E HN 0.877 nan 8.360 nan 0.000 0.418 677 N N 1.695 120.336 118.700 -0.098 0.000 3.157 677 N HA 0.079 4.819 4.740 0.001 0.000 0.291 677 N C 0.546 176.018 175.510 -0.063 0.000 1.515 677 N CA -0.489 52.502 53.050 -0.099 0.000 0.807 677 N CB 0.475 38.907 38.487 -0.090 0.000 1.672 677 N HN 0.322 nan 8.380 nan 0.000 0.592 678 Q N -0.606 119.161 119.800 -0.056 0.000 2.152 678 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 678 Q C 1.267 177.254 176.000 -0.022 0.000 0.985 678 Q CA 1.970 57.752 55.803 -0.034 0.000 0.863 678 Q CB -0.506 28.215 28.738 -0.028 0.000 0.904 678 Q HN 0.802 nan 8.270 nan 0.000 0.422 679 Q N 0.709 120.496 119.800 -0.022 0.000 2.224 679 Q HA 0.033 4.374 4.340 0.001 0.000 0.203 679 Q C 0.508 176.501 176.000 -0.013 0.000 0.970 679 Q CA 1.323 57.118 55.803 -0.014 0.000 0.865 679 Q CB 0.162 28.892 28.738 -0.013 0.000 0.922 679 Q HN 0.423 nan 8.270 nan 0.000 0.445 680 G N -1.295 107.494 108.800 -0.018 0.000 2.339 680 G HA2 0.055 4.016 3.960 0.001 0.000 0.275 680 G HA3 0.055 4.016 3.960 0.001 0.000 0.275 680 G C -1.558 173.331 174.900 -0.018 0.000 1.323 680 G CA -0.734 44.358 45.100 -0.013 0.000 0.927 680 G HN 0.048 nan 8.290 nan 0.000 0.486 681 K N -0.076 120.318 120.400 -0.010 0.000 2.139 681 K HA 0.714 5.034 4.320 0.001 0.000 0.243 681 K C 0.411 177.007 176.600 -0.007 0.000 0.983 681 K CA -0.155 56.127 56.287 -0.009 0.000 0.890 681 K CB 1.743 34.244 32.500 0.001 0.000 1.090 681 K HN 0.797 nan 8.250 nan 0.000 0.445 682 S N 0.017 115.714 115.700 -0.005 0.000 2.758 682 S HA 0.330 4.800 4.470 0.001 0.000 0.292 682 S C -0.367 174.234 174.600 0.001 0.000 1.131 682 S CA -1.008 57.190 58.200 -0.003 0.000 0.997 682 S CB 0.696 63.895 63.200 -0.002 0.000 1.111 682 S HN 0.538 nan 8.310 nan 0.000 0.552 683 K N 0.216 120.610 120.400 -0.010 0.000 2.319 683 K HA 0.539 4.859 4.320 0.001 0.000 0.265 683 K C 0.002 176.577 176.600 -0.041 0.000 1.000 683 K CA -0.443 55.829 56.287 -0.024 0.000 0.943 683 K CB 0.071 32.545 32.500 -0.044 0.000 0.950 683 K HN 0.683 nan 8.250 nan 0.000 0.485 684 A N 1.362 124.148 122.820 -0.057 0.000 2.354 684 A HA 0.490 4.810 4.320 0.001 0.000 0.269 684 A C -0.103 177.299 177.584 -0.304 0.000 1.109 684 A CA -0.468 51.518 52.037 -0.085 0.000 0.800 684 A CB 0.439 19.465 19.000 0.043 0.000 1.045 684 A HN 0.847 nan 8.150 nan 0.000 0.489 685 A N 2.022 124.728 122.820 -0.189 0.000 2.293 685 A HA 0.661 4.981 4.320 0.001 0.000 0.302 685 A C -0.214 177.260 177.584 -0.184 0.000 1.119 685 A CA -0.373 51.538 52.037 -0.210 0.000 0.823 685 A CB 0.271 19.246 19.000 -0.042 0.000 1.097 685 A HN 0.983 nan 8.150 nan 0.000 0.491 686 H N -0.790 118.206 119.070 -0.124 0.000 2.637 686 H HA 0.583 5.140 4.556 0.001 0.000 0.363 686 H C -1.916 173.523 175.328 0.184 0.000 1.131 686 H CA -0.387 55.597 56.048 -0.106 0.000 1.183 686 H CB 2.188 31.838 29.762 -0.187 0.000 1.637 686 H HN 0.575 nan 8.280 nan 0.000 0.531 687 F N 2.947 123.064 119.950 0.278 0.000 2.617 687 F HA 0.370 4.897 4.527 0.000 0.000 0.325 687 F C -1.591 174.411 175.800 0.337 0.000 1.179 687 F CA -0.662 57.492 58.000 0.256 0.000 0.965 687 F CB 1.138 40.266 39.000 0.215 0.000 1.232 687 F HN 0.246 nan 8.300 nan 0.000 0.461 688 V N 7.712 127.454 119.914 -0.288 0.000 2.384 688 V HA 0.554 4.674 4.120 0.001 0.000 0.287 688 V C -0.478 175.500 176.094 -0.193 0.000 1.020 688 V CA -0.656 61.572 62.300 -0.120 0.000 0.850 688 V CB 0.997 32.764 31.823 -0.093 0.000 0.987 688 V HN 0.607 nan 8.190 nan 0.000 0.436 689 F N 2.540 122.419 119.950 -0.118 0.000 2.675 689 F HA 0.882 5.410 4.527 0.001 0.000 0.324 689 F C -0.639 175.201 175.800 0.067 0.000 1.106 689 F CA -1.362 56.616 58.000 -0.037 0.000 0.970 689 F CB 1.984 41.062 39.000 0.130 0.000 1.385 689 F HN 0.411 nan 8.300 nan 0.000 0.489 690 R N 1.320 121.915 120.500 0.159 0.000 2.538 690 R HA 0.441 4.782 4.340 0.001 0.000 0.292 690 R C -1.044 175.390 176.300 0.224 0.000 1.008 690 R CA -0.437 55.699 56.100 0.060 0.000 0.896 690 R CB 2.000 32.313 30.300 0.022 0.000 1.187 690 R HN 1.072 nan 8.270 nan 0.000 0.440 691 T N 1.006 115.685 114.554 0.207 0.000 2.788 691 T HA 0.504 4.854 4.350 0.001 0.000 0.287 691 T C 0.785 175.595 174.700 0.183 0.000 1.007 691 T CA -0.520 61.698 62.100 0.197 0.000 1.005 691 T CB 1.201 70.135 68.868 0.110 0.000 1.012 691 T HN 0.653 nan 8.240 nan 0.000 0.530 692 A N 0.688 123.634 122.820 0.209 0.000 2.386 692 A HA 0.601 4.922 4.320 0.001 0.000 0.246 692 A C 1.879 179.712 177.584 0.415 0.000 1.089 692 A CA -0.081 52.133 52.037 0.295 0.000 0.790 692 A CB -0.780 18.432 19.000 0.353 0.000 1.042 692 A HN 1.369 nan 8.150 nan 0.000 0.497 693 A N 0.506 123.497 122.820 0.286 0.000 1.858 693 A HA 0.389 4.709 4.320 0.001 0.000 0.216 693 A C 1.234 178.918 177.584 0.167 0.000 1.190 693 A CA 2.251 54.411 52.037 0.205 0.000 0.617 693 A CB -0.584 18.471 19.000 0.091 0.000 0.827 693 A HN 2.403 nan 8.150 nan 0.000 0.443 694 A N -4.998 117.801 122.820 -0.034 0.000 2.599 694 A HA 0.740 5.060 4.320 0.001 0.000 0.290 694 A C -0.460 176.486 177.584 -1.063 0.000 1.101 694 A CA 0.717 52.344 52.037 -0.683 0.000 0.674 694 A CB 0.084 18.828 19.000 -0.427 0.000 1.277 694 A HN 2.172 nan 8.150 nan 0.000 0.419 695 H N 0.000 118.108 119.070 -1.603 0.000 2.539 695 H HA 0.000 4.556 4.556 0.001 0.000 0.296 695 H CA 0.000 nan 56.048 nan 0.000 1.023 695 H CB 0.000 nan 29.762 nan 0.000 1.292 695 H HN 0.000 nan 8.280 nan 0.000 0.496