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 2vkw_1_B DATA FIRST_RESID 497 DATA SEQUENCE ADTPSSPSID QVEPYSSTAQ VQFDEPEATG GVPILKYKAE WRAVGEEVWH DATA SEQUENCE SKWYDAKEAS MEGIVTIVGL KPETTYAVRL AALNGKGLGE ISAASEFKTQ DATA SEQUENCE PVREPSAPKL EGQMGEDGNS IKVNLIKQDD GGSPIRHYLV RYRALSSEWK DATA SEQUENCE PEIRLPSGSD HVMLKSLDWN AEYEVYVVAE NQQGKSKAAH FVFRTA 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 0.000 177.585 177.584 0.002 0.000 1.274 497 A CA 0.000 52.038 52.037 0.002 0.000 0.836 497 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 498 D N 0.832 121.234 120.400 0.003 0.000 2.559 498 D HA 0.740 5.380 4.640 -0.001 0.000 0.250 498 D C 0.490 176.792 176.300 0.004 0.000 1.135 498 D CA 0.693 54.695 54.000 0.004 0.000 0.955 498 D CB 1.765 42.568 40.800 0.006 0.000 1.442 498 D HN 0.774 nan 8.370 nan 0.000 0.471 499 T N -0.420 114.137 114.554 0.005 0.000 2.900 499 T HA 0.418 4.767 4.350 -0.001 0.000 0.307 499 T C -2.150 172.555 174.700 0.008 0.000 1.065 499 T CA -1.080 61.023 62.100 0.005 0.000 1.105 499 T CB 0.832 69.705 68.868 0.008 0.000 0.979 499 T HN 0.238 nan 8.240 nan 0.000 0.544 500 P HA 0.122 nan 4.420 nan 0.000 0.270 500 P C 0.350 177.663 177.300 0.022 0.000 1.223 500 P CA -0.401 62.709 63.100 0.016 0.000 0.785 500 P CB 0.527 32.235 31.700 0.013 0.000 0.923 501 S N 0.973 116.691 115.700 0.030 0.000 2.633 501 S HA 0.229 4.698 4.470 -0.001 0.000 0.257 501 S C 0.473 175.095 174.600 0.037 0.000 1.265 501 S CA -0.514 57.704 58.200 0.030 0.000 0.980 501 S CB -0.455 62.765 63.200 0.033 0.000 1.017 501 S HN 0.639 nan 8.310 nan 0.000 0.577 502 S N 1.284 117.003 115.700 0.032 0.000 2.565 502 S HA 0.523 4.993 4.470 -0.001 0.000 0.274 502 S C -2.386 172.244 174.600 0.050 0.000 1.309 502 S CA -1.187 57.031 58.200 0.031 0.000 1.043 502 S CB 0.426 63.634 63.200 0.013 0.000 0.939 502 S HN 0.701 nan 8.310 nan 0.000 0.504 503 P HA 0.322 nan 4.420 nan 0.000 0.276 503 P C -0.808 176.516 177.300 0.039 0.000 1.261 503 P CA -0.572 62.571 63.100 0.072 0.000 0.800 503 P CB 1.003 32.721 31.700 0.030 0.000 1.066 504 S N -0.248 115.494 115.700 0.071 0.000 2.521 504 S HA 0.548 5.017 4.470 -0.001 0.000 0.295 504 S C -0.044 174.607 174.600 0.084 0.000 1.098 504 S CA -0.945 57.290 58.200 0.059 0.000 0.999 504 S CB 0.590 63.823 63.200 0.054 0.000 1.034 504 S HN 0.272 nan 8.310 nan 0.000 0.483 505 I N 3.155 123.763 120.570 0.064 0.000 2.452 505 I HA 0.113 4.282 4.170 -0.001 0.000 0.287 505 I C 1.250 177.401 176.117 0.056 0.000 1.079 505 I CA -0.207 61.139 61.300 0.076 0.000 1.387 505 I CB 0.596 38.632 38.000 0.061 0.000 1.404 505 I HN 0.856 nan 8.210 nan 0.000 0.522 506 D N 5.371 125.796 120.400 0.042 0.000 2.165 506 D HA -0.036 4.603 4.640 -0.001 0.000 0.213 506 D C 0.348 176.653 176.300 0.008 0.000 0.983 506 D CA 1.261 55.268 54.000 0.012 0.000 0.881 506 D CB 0.580 41.368 40.800 -0.020 0.000 1.028 506 D HN 0.731 nan 8.370 nan 0.000 0.457 507 Q N -0.685 119.109 119.800 -0.009 0.000 2.482 507 Q HA 0.534 4.873 4.340 -0.001 0.000 0.286 507 Q C -1.721 174.251 176.000 -0.047 0.000 1.007 507 Q CA -0.931 54.863 55.803 -0.014 0.000 0.801 507 Q CB 2.185 30.910 28.738 -0.021 0.000 1.455 507 Q HN -0.097 nan 8.270 nan 0.000 0.398 508 V N 1.178 121.057 119.914 -0.058 0.000 2.540 508 V HA 0.426 4.546 4.120 -0.001 0.000 0.302 508 V C -0.995 175.008 176.094 -0.151 0.000 1.035 508 V CA -0.551 61.652 62.300 -0.162 0.000 0.873 508 V CB 1.543 33.220 31.823 -0.243 0.000 0.992 508 V HN 0.860 nan 8.190 nan 0.000 0.428 509 E N 7.358 127.449 120.200 -0.183 0.000 2.183 509 E HA 0.459 4.809 4.350 -0.001 0.000 0.250 509 E C -2.663 173.851 176.600 -0.143 0.000 0.901 509 E CA -2.033 54.300 56.400 -0.112 0.000 0.741 509 E CB 1.530 31.184 29.700 -0.077 0.000 1.182 509 E HN 0.446 nan 8.360 nan 0.000 0.425 510 P HA 0.214 nan 4.420 nan 0.000 0.285 510 P C -1.106 176.244 177.300 0.083 0.000 1.269 510 P CA -0.419 62.634 63.100 -0.079 0.000 0.844 510 P CB 1.367 33.074 31.700 0.012 0.000 1.094 511 Y N 0.450 120.722 120.300 -0.048 0.000 3.203 511 Y HA 0.289 4.839 4.550 -0.001 0.000 0.326 511 Y C 2.157 178.066 175.900 0.015 0.000 1.438 511 Y CA -0.041 58.048 58.100 -0.019 0.000 0.937 511 Y CB 0.372 38.810 38.460 -0.036 0.000 1.296 511 Y HN 0.245 nan 8.280 nan 0.000 0.766 512 S N -0.540 115.014 115.700 -0.243 0.000 2.377 512 S HA -0.062 4.407 4.470 -0.001 0.000 0.223 512 S C 1.029 175.644 174.600 0.025 0.000 1.030 512 S CA 1.443 59.559 58.200 -0.140 0.000 0.970 512 S CB -0.315 62.776 63.200 -0.180 0.000 0.830 512 S HN 0.564 nan 8.310 nan 0.000 0.473 513 S N 0.309 116.057 115.700 0.080 0.000 2.900 513 S HA 0.300 4.769 4.470 -0.001 0.000 0.253 513 S C 0.154 174.749 174.600 -0.008 0.000 1.029 513 S CA -0.233 57.993 58.200 0.043 0.000 1.096 513 S CB 0.363 63.594 63.200 0.052 0.000 1.067 513 S HN 0.477 nan 8.310 nan 0.000 0.610 514 T N -1.569 112.985 114.554 0.001 0.000 2.816 514 T HA 0.877 5.226 4.350 -0.001 0.000 0.299 514 T C -1.164 173.463 174.700 -0.122 0.000 1.230 514 T CA -0.523 61.523 62.100 -0.090 0.000 1.007 514 T CB 1.513 70.348 68.868 -0.055 0.000 1.289 514 T HN 0.938 nan 8.240 nan 0.000 0.508 515 A N 0.687 123.356 122.820 -0.252 0.000 2.547 515 A HA 0.711 5.030 4.320 -0.001 0.000 0.297 515 A C -1.158 176.224 177.584 -0.337 0.000 1.056 515 A CA -0.860 50.959 52.037 -0.364 0.000 0.688 515 A CB 1.717 20.255 19.000 -0.771 0.000 1.282 515 A HN 0.801 nan 8.150 nan 0.000 0.400 516 Q N 0.896 120.528 119.800 -0.280 0.000 2.303 516 Q HA 0.544 4.884 4.340 -0.001 0.000 0.257 516 Q C -1.045 174.809 176.000 -0.243 0.000 0.941 516 Q CA -0.527 55.142 55.803 -0.224 0.000 0.931 516 Q CB 2.138 30.782 28.738 -0.156 0.000 1.215 516 Q HN 0.503 nan 8.270 nan 0.000 0.437 517 V N 3.739 123.523 119.914 -0.217 0.000 2.384 517 V HA 0.224 4.343 4.120 -0.001 0.000 0.287 517 V C -0.306 175.745 176.094 -0.073 0.000 1.020 517 V CA -0.681 61.529 62.300 -0.149 0.000 0.850 517 V CB 1.516 33.257 31.823 -0.138 0.000 0.987 517 V HN 0.737 nan 8.190 nan 0.000 0.436 518 Q N 4.456 124.204 119.800 -0.086 0.000 2.241 518 Q HA 0.713 5.053 4.340 -0.001 0.000 0.254 518 Q C -1.023 174.937 176.000 -0.068 0.000 0.917 518 Q CA -0.356 55.348 55.803 -0.165 0.000 0.919 518 Q CB 2.166 30.814 28.738 -0.149 0.000 1.237 518 Q HN 0.754 nan 8.270 nan 0.000 0.434 519 F N -1.317 118.537 119.950 -0.161 0.000 2.685 519 F HA 0.555 5.081 4.527 -0.001 0.000 0.315 519 F C -1.313 174.409 175.800 -0.130 0.000 1.126 519 F CA -1.358 56.551 58.000 -0.152 0.000 0.950 519 F CB 1.344 40.214 39.000 -0.217 0.000 1.360 519 F HN 0.209 nan 8.300 nan 0.000 0.469 520 D N 1.275 121.782 120.400 0.178 0.000 2.256 520 D HA 0.246 4.885 4.640 -0.001 0.000 0.246 520 D C -0.581 175.873 176.300 0.257 0.000 1.042 520 D CA -0.365 53.702 54.000 0.112 0.000 0.841 520 D CB 2.120 42.958 40.800 0.063 0.000 1.223 520 D HN 0.660 nan 8.370 nan 0.000 0.470 521 E N 1.455 121.799 120.200 0.240 0.000 2.425 521 E HA 0.145 4.494 4.350 -0.001 0.000 0.258 521 E C -2.148 174.576 176.600 0.207 0.000 1.151 521 E CA -1.115 55.473 56.400 0.313 0.000 0.958 521 E CB -0.108 29.765 29.700 0.290 0.000 0.968 521 E HN 0.093 nan 8.360 nan 0.000 0.451 522 P HA -0.061 nan 4.420 nan 0.000 0.269 522 P C -0.083 177.273 177.300 0.094 0.000 1.209 522 P CA 0.118 63.292 63.100 0.125 0.000 0.776 522 P CB 0.547 32.313 31.700 0.111 0.000 0.876 523 E N 1.755 121.996 120.200 0.068 0.000 2.274 523 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 523 E C 0.168 176.795 176.600 0.045 0.000 0.996 523 E CA 0.649 57.080 56.400 0.053 0.000 0.840 523 E CB -0.268 29.457 29.700 0.042 0.000 0.772 523 E HN 0.304 nan 8.360 nan 0.000 0.491 524 A N 0.826 123.673 122.820 0.045 0.000 2.363 524 A HA 0.429 4.748 4.320 -0.001 0.000 0.296 524 A C 0.814 178.420 177.584 0.036 0.000 1.237 524 A CA -0.220 51.838 52.037 0.035 0.000 0.773 524 A CB 0.851 19.868 19.000 0.027 0.000 1.153 524 A HN 0.198 nan 8.150 nan 0.000 0.473 525 T N -0.605 113.969 114.554 0.034 0.000 2.915 525 T HA 0.253 4.602 4.350 -0.001 0.000 0.269 525 T C 1.529 176.238 174.700 0.016 0.000 1.071 525 T CA 1.551 63.668 62.100 0.028 0.000 1.132 525 T CB -0.104 68.779 68.868 0.026 0.000 0.878 525 T HN 2.318 nan 8.240 nan 0.000 0.479 526 G N -0.161 108.648 108.800 0.015 0.000 2.179 526 G HA2 0.174 4.134 3.960 -0.001 0.000 0.220 526 G HA3 0.174 4.134 3.960 -0.001 0.000 0.220 526 G C 1.080 175.985 174.900 0.007 0.000 0.990 526 G CA 0.419 45.525 45.100 0.010 0.000 0.646 526 G HN 1.710 nan 8.290 nan 0.000 0.517 527 G N -2.142 106.662 108.800 0.008 0.000 2.612 527 G HA2 0.208 4.167 3.960 -0.001 0.000 0.200 527 G HA3 0.208 4.167 3.960 -0.001 0.000 0.200 527 G C 0.724 175.626 174.900 0.004 0.000 1.053 527 G CA 1.054 46.157 45.100 0.006 0.000 0.707 527 G HN 2.140 nan 8.290 nan 0.000 0.497 528 V N -0.803 119.111 119.914 0.000 0.000 2.667 528 V HA 0.832 4.951 4.120 -0.001 0.000 0.308 528 V C -2.357 173.734 176.094 -0.005 0.000 1.048 528 V CA -2.683 59.614 62.300 -0.003 0.000 0.928 528 V CB 1.499 33.316 31.823 -0.009 0.000 1.004 528 V HN 0.139 nan 8.190 nan 0.000 0.444 529 P HA 0.097 nan 4.420 nan 0.000 0.266 529 P C -0.320 176.966 177.300 -0.024 0.000 1.186 529 P CA 0.116 63.214 63.100 -0.004 0.000 0.767 529 P CB 0.191 31.890 31.700 -0.000 0.000 0.820 530 I N 3.574 124.124 120.570 -0.033 0.000 2.471 530 I HA 0.016 4.186 4.170 -0.001 0.000 0.286 530 I C 1.545 177.603 176.117 -0.099 0.000 1.079 530 I CA 0.374 61.613 61.300 -0.101 0.000 1.398 530 I CB 0.159 38.065 38.000 -0.157 0.000 1.403 530 I HN 0.437 nan 8.210 nan 0.000 0.530 531 L N 5.295 126.454 121.223 -0.107 0.000 2.286 531 L HA 0.132 4.471 4.340 -0.001 0.000 0.203 531 L C 0.706 177.546 176.870 -0.051 0.000 1.068 531 L CA 0.760 55.560 54.840 -0.066 0.000 0.811 531 L CB -0.073 41.947 42.059 -0.065 0.000 0.989 531 L HN 0.518 nan 8.230 nan 0.000 0.467 532 K N -0.993 119.361 120.400 -0.077 0.000 2.509 532 K HA 0.474 4.793 4.320 -0.001 0.000 0.266 532 K C -1.807 174.780 176.600 -0.022 0.000 0.987 532 K CA -0.619 55.709 56.287 0.068 0.000 0.868 532 K CB 2.234 34.855 32.500 0.201 0.000 1.421 532 K HN -0.311 nan 8.250 nan 0.000 0.444 533 Y N 0.417 120.910 120.300 0.322 0.000 2.409 533 Y HA 0.386 4.935 4.550 -0.001 0.000 0.343 533 Y C 0.053 176.057 175.900 0.174 0.000 0.973 533 Y CA -0.653 57.544 58.100 0.162 0.000 1.064 533 Y CB 2.217 40.677 38.460 0.001 0.000 1.207 533 Y HN 0.368 nan 8.280 nan 0.000 0.452 534 K N 2.378 122.799 120.400 0.036 0.000 2.358 534 K HA 0.867 5.186 4.320 -0.001 0.000 0.260 534 K C -1.382 175.118 176.600 -0.166 0.000 0.956 534 K CA -0.571 55.478 56.287 -0.397 0.000 0.834 534 K CB 0.968 32.810 32.500 -1.096 0.000 1.102 534 K HN 0.753 nan 8.250 nan 0.000 0.431 535 A N 4.202 127.043 122.820 0.035 0.000 2.317 535 A HA 0.442 4.762 4.320 -0.001 0.000 0.327 535 A C -1.041 176.652 177.584 0.181 0.000 1.178 535 A CA -0.643 51.486 52.037 0.154 0.000 0.817 535 A CB 0.813 20.017 19.000 0.340 0.000 1.189 535 A HN 0.842 nan 8.150 nan 0.000 0.489 536 E N 0.855 121.098 120.200 0.072 0.000 2.210 536 E HA 0.535 4.885 4.350 -0.001 0.000 0.266 536 E C -1.495 175.313 176.600 0.348 0.000 0.883 536 E CA -0.322 56.035 56.400 -0.073 0.000 0.761 536 E CB 1.919 31.237 29.700 -0.636 0.000 1.156 536 E HN 0.709 nan 8.360 nan 0.000 0.412 537 W N 2.261 123.862 121.300 0.501 0.000 3.213 537 W HA 0.611 5.270 4.660 -0.001 0.000 0.318 537 W C -1.401 175.483 176.519 0.610 0.000 1.248 537 W CA -0.907 56.800 57.345 0.603 0.000 1.187 537 W CB 0.919 30.597 29.460 0.364 0.000 1.403 537 W HN 0.563 nan 8.180 nan 0.000 0.556 538 R N 1.694 122.541 120.500 0.577 0.000 2.709 538 R HA 0.750 5.089 4.340 -0.001 0.000 0.270 538 R C -1.245 175.209 176.300 0.256 0.000 1.038 538 R CA -0.809 55.493 56.100 0.336 0.000 0.872 538 R CB 0.889 31.121 30.300 -0.114 0.000 1.259 538 R HN 1.121 nan 8.270 nan 0.000 0.473 539 A N 1.740 124.589 122.820 0.049 0.000 2.462 539 A HA 0.365 4.685 4.320 -0.001 0.000 0.243 539 A C 0.346 177.762 177.584 -0.280 0.000 1.076 539 A CA -0.471 51.314 52.037 -0.421 0.000 0.773 539 A CB 0.445 19.175 19.000 -0.450 0.000 1.010 539 A HN 0.452 nan 8.150 nan 0.000 0.493 540 V N 2.651 122.383 119.914 -0.303 0.000 2.557 540 V HA 0.389 4.509 4.120 -0.001 0.000 0.301 540 V C 1.594 177.575 176.094 -0.188 0.000 1.026 540 V CA 1.906 64.082 62.300 -0.206 0.000 1.137 540 V CB -0.116 31.604 31.823 -0.173 0.000 0.917 540 V HN 1.841 nan 8.190 nan 0.000 0.484 541 G N 3.797 112.496 108.800 -0.168 0.000 2.376 541 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.208 541 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.208 541 G C 0.102 174.909 174.900 -0.155 0.000 1.032 541 G CA -0.280 44.735 45.100 -0.142 0.000 0.641 541 G HN 0.591 nan 8.290 nan 0.000 0.503 542 E N 1.351 121.442 120.200 -0.182 0.000 2.404 542 E HA 0.379 4.728 4.350 -0.001 0.000 0.261 542 E C 1.179 177.622 176.600 -0.261 0.000 1.074 542 E CA 0.540 56.830 56.400 -0.184 0.000 0.917 542 E CB 0.599 30.209 29.700 -0.150 0.000 0.965 542 E HN 0.841 nan 8.360 nan 0.000 0.433 543 E N -0.452 119.610 120.200 -0.230 0.000 2.538 543 E HA 0.212 4.561 4.350 -0.001 0.000 0.207 543 E C -0.209 176.216 176.600 -0.292 0.000 1.002 543 E CA -0.097 56.149 56.400 -0.257 0.000 0.952 543 E CB 0.638 30.246 29.700 -0.153 0.000 1.031 543 E HN 0.006 nan 8.360 nan 0.000 0.476 544 V N 1.922 121.652 119.914 -0.307 0.000 2.409 544 V HA 0.248 4.367 4.120 -0.001 0.000 0.291 544 V C -0.973 174.905 176.094 -0.361 0.000 1.020 544 V CA -0.797 61.334 62.300 -0.280 0.000 0.848 544 V CB 0.783 32.471 31.823 -0.225 0.000 0.990 544 V HN 0.235 nan 8.190 nan 0.000 0.430 545 W N 3.148 124.308 121.300 -0.232 0.000 2.272 545 W HA 0.464 5.123 4.660 -0.001 0.000 0.318 545 W C 0.393 176.617 176.519 -0.492 0.000 1.255 545 W CA -0.023 57.159 57.345 -0.272 0.000 1.200 545 W CB 0.496 29.836 29.460 -0.200 0.000 1.170 545 W HN 0.579 nan 8.180 nan 0.000 0.549 546 H N 1.024 119.925 119.070 -0.282 0.000 2.479 546 H HA 0.519 5.075 4.556 -0.001 0.000 0.335 546 H C 0.095 174.823 175.328 -1.001 0.000 1.142 546 H CA -0.353 55.279 56.048 -0.694 0.000 1.234 546 H CB 1.491 30.618 29.762 -1.059 0.000 1.503 546 H HN 0.284 nan 8.280 nan 0.000 0.510 547 S N 2.334 117.658 115.700 -0.626 0.000 2.627 547 S HA 0.701 5.170 4.470 -0.001 0.000 0.283 547 S C -1.175 173.351 174.600 -0.123 0.000 1.127 547 S CA -1.056 56.883 58.200 -0.435 0.000 0.863 547 S CB 2.597 65.605 63.200 -0.320 0.000 1.121 547 S HN 0.464 nan 8.310 nan 0.000 0.479 548 K N 0.628 121.056 120.400 0.046 0.000 2.557 548 K HA 0.311 4.630 4.320 -0.001 0.000 0.257 548 K C -2.285 174.192 176.600 -0.205 0.000 0.933 548 K CA -0.286 56.031 56.287 0.050 0.000 0.820 548 K CB 1.581 34.275 32.500 0.322 0.000 1.330 548 K HN 0.873 nan 8.250 nan 0.000 0.432 549 W N 2.879 124.074 121.300 -0.175 0.000 2.438 549 W HA 0.432 5.091 4.660 -0.001 0.000 0.324 549 W C -0.222 176.079 176.519 -0.363 0.000 1.119 549 W CA -0.307 56.968 57.345 -0.117 0.000 1.221 549 W CB 0.839 30.270 29.460 -0.049 0.000 1.253 549 W HN 0.352 nan 8.180 nan 0.000 0.555 550 Y N 1.055 121.579 120.300 0.373 0.000 2.442 550 Y HA 0.173 4.722 4.550 -0.001 0.000 0.344 550 Y C -0.111 175.959 175.900 0.284 0.000 0.976 550 Y CA -1.493 56.775 58.100 0.279 0.000 1.040 550 Y CB 1.423 40.029 38.460 0.243 0.000 1.228 550 Y HN 0.318 nan 8.280 nan 0.000 0.451 551 D N 1.458 122.057 120.400 0.332 0.000 2.425 551 D HA 0.317 4.956 4.640 -0.001 0.000 0.247 551 D C 0.866 177.348 176.300 0.304 0.000 1.147 551 D CA 0.511 54.655 54.000 0.239 0.000 0.879 551 D CB 1.464 42.359 40.800 0.157 0.000 1.179 551 D HN 0.691 nan 8.370 nan 0.000 0.456 552 A N 4.664 127.635 122.820 0.252 0.000 1.877 552 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 552 A C 1.992 179.734 177.584 0.264 0.000 1.186 552 A CA 1.386 53.616 52.037 0.321 0.000 0.620 552 A CB -0.485 18.586 19.000 0.118 0.000 0.822 552 A HN 0.710 nan 8.150 nan 0.000 0.443 553 K N -0.373 120.124 120.400 0.162 0.000 2.097 553 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 553 K C 2.074 178.745 176.600 0.118 0.000 1.049 553 K CA 1.647 58.006 56.287 0.120 0.000 0.933 553 K CB -0.129 32.418 32.500 0.079 0.000 0.717 553 K HN 0.660 nan 8.250 nan 0.000 0.442 554 E N -0.193 120.089 120.200 0.137 0.000 2.072 554 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 554 E C 1.758 178.433 176.600 0.124 0.000 0.985 554 E CA 0.987 57.461 56.400 0.122 0.000 0.801 554 E CB -0.095 29.689 29.700 0.140 0.000 0.750 554 E HN 0.402 nan 8.360 nan 0.000 0.452 555 A N 0.419 123.355 122.820 0.192 0.000 1.933 555 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 555 A C 2.326 179.925 177.584 0.024 0.000 1.175 555 A CA 1.753 53.882 52.037 0.153 0.000 0.628 555 A CB -0.427 18.779 19.000 0.344 0.000 0.814 555 A HN 0.269 nan 8.150 nan 0.000 0.444 556 S N -0.328 115.417 115.700 0.075 0.000 2.355 556 S HA -0.115 4.355 4.470 -0.001 0.000 0.222 556 S C 2.028 176.616 174.600 -0.020 0.000 1.031 556 S CA 1.737 59.942 58.200 0.009 0.000 0.993 556 S CB -0.371 62.870 63.200 0.069 0.000 0.859 556 S HN 0.592 nan 8.310 nan 0.000 0.453 557 M N 0.965 120.572 119.600 0.011 0.000 2.156 557 M HA -0.019 4.461 4.480 -0.001 0.000 0.264 557 M C 2.194 178.483 176.300 -0.017 0.000 1.067 557 M CA 1.051 56.351 55.300 0.001 0.000 1.131 557 M CB -0.364 32.247 32.600 0.019 0.000 1.368 557 M HN 0.156 nan 8.290 nan 0.000 0.416 558 E N 0.027 120.220 120.200 -0.013 0.000 2.072 558 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 558 E C 1.629 178.185 176.600 -0.074 0.000 0.985 558 E CA 1.435 57.819 56.400 -0.028 0.000 0.801 558 E CB -0.147 29.547 29.700 -0.010 0.000 0.750 558 E HN 0.672 nan 8.360 nan 0.000 0.452 559 G N 0.804 109.532 108.800 -0.121 0.000 2.176 559 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.232 559 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.232 559 G C 0.308 175.039 174.900 -0.282 0.000 0.986 559 G CA 0.481 45.461 45.100 -0.200 0.000 0.643 559 G HN 0.297 nan 8.290 nan 0.000 0.522 560 I N -3.423 117.013 120.570 -0.224 0.000 3.176 560 I HA 0.803 4.972 4.170 -0.001 0.000 0.311 560 I C -0.397 175.648 176.117 -0.120 0.000 1.373 560 I CA -1.432 59.741 61.300 -0.211 0.000 0.938 560 I CB 1.649 39.551 38.000 -0.164 0.000 1.322 560 I HN 0.968 nan 8.210 nan 0.000 0.499 561 V N -1.744 118.079 119.914 -0.152 0.000 2.789 561 V HA 0.878 4.998 4.120 -0.001 0.000 0.311 561 V C -0.529 175.375 176.094 -0.316 0.000 1.073 561 V CA -0.334 61.761 62.300 -0.342 0.000 0.921 561 V CB 1.435 32.738 31.823 -0.866 0.000 1.009 561 V HN 0.892 nan 8.190 nan 0.000 0.426 562 T N 5.805 120.250 114.554 -0.182 0.000 2.771 562 T HA 0.652 5.002 4.350 -0.001 0.000 0.281 562 T C -0.104 174.527 174.700 -0.115 0.000 0.982 562 T CA -0.109 61.909 62.100 -0.137 0.000 0.978 562 T CB 0.961 69.794 68.868 -0.059 0.000 0.930 562 T HN 0.641 nan 8.240 nan 0.000 0.447 563 I N 3.910 124.297 120.570 -0.306 0.000 2.396 563 I HA 0.509 4.678 4.170 -0.001 0.000 0.292 563 I C 0.452 176.308 176.117 -0.435 0.000 0.999 563 I CA -0.764 60.206 61.300 -0.549 0.000 1.310 563 I CB 1.240 38.681 38.000 -0.931 0.000 1.404 563 I HN 0.380 nan 8.210 nan 0.000 0.496 564 V N 1.647 121.341 119.914 -0.367 0.000 3.158 564 V HA 0.919 5.038 4.120 -0.001 0.000 0.315 564 V C 0.580 176.619 176.094 -0.091 0.000 1.148 564 V CA -0.188 62.014 62.300 -0.164 0.000 1.042 564 V CB 1.238 33.040 31.823 -0.035 0.000 1.101 564 V HN 1.027 nan 8.190 nan 0.000 0.448 565 G N 0.539 109.331 108.800 -0.014 0.000 2.182 565 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.248 565 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.248 565 G C -0.395 174.518 174.900 0.021 0.000 1.042 565 G CA 0.537 45.664 45.100 0.045 0.000 0.775 565 G HN 0.951 nan 8.290 nan 0.000 0.501 566 L N -1.264 119.930 121.223 -0.049 0.000 2.376 566 L HA 0.708 5.047 4.340 -0.001 0.000 0.267 566 L C 0.760 177.682 176.870 0.087 0.000 1.035 566 L CA -1.018 53.782 54.840 -0.066 0.000 0.800 566 L CB 1.079 42.944 42.059 -0.324 0.000 1.290 566 L HN 0.011 nan 8.230 nan 0.000 0.462 567 K N 0.478 121.017 120.400 0.232 0.000 2.259 567 K HA 0.473 4.792 4.320 -0.001 0.000 0.249 567 K C -2.555 174.148 176.600 0.171 0.000 0.942 567 K CA -1.886 54.503 56.287 0.170 0.000 0.816 567 K CB 1.765 34.355 32.500 0.151 0.000 1.155 567 K HN 0.179 nan 8.250 nan 0.000 0.428 568 P HA -0.081 nan 4.420 nan 0.000 0.268 568 P C -0.541 176.789 177.300 0.050 0.000 1.208 568 P CA 0.316 63.446 63.100 0.050 0.000 0.777 568 P CB 0.337 32.042 31.700 0.009 0.000 0.875 569 E N -0.618 119.602 120.200 0.032 0.000 2.199 569 E HA -0.220 4.129 4.350 -0.001 0.000 0.208 569 E C -1.072 175.529 176.600 0.001 0.000 1.310 569 E CA 1.059 57.467 56.400 0.014 0.000 0.709 569 E CB -1.827 27.869 29.700 -0.007 0.000 1.127 569 E HN 0.331 nan 8.360 nan 0.000 0.354 570 T N 0.738 115.309 114.554 0.027 0.000 2.886 570 T HA 0.440 4.789 4.350 -0.001 0.000 0.292 570 T C -0.327 174.256 174.700 -0.194 0.000 1.012 570 T CA -0.445 61.590 62.100 -0.108 0.000 0.982 570 T CB 1.781 70.565 68.868 -0.141 0.000 1.018 570 T HN 0.005 nan 8.240 nan 0.000 0.451 571 T N 3.371 117.736 114.554 -0.316 0.000 2.780 571 T HA 0.488 4.838 4.350 -0.001 0.000 0.294 571 T C -0.905 173.454 174.700 -0.568 0.000 0.949 571 T CA -0.081 61.830 62.100 -0.316 0.000 1.074 571 T CB 0.033 68.781 68.868 -0.200 0.000 0.910 571 T HN 0.385 nan 8.240 nan 0.000 0.501 572 Y N 0.643 120.619 120.300 -0.539 0.000 2.562 572 Y HA 0.628 5.177 4.550 -0.001 0.000 0.343 572 Y C 0.148 175.802 175.900 -0.409 0.000 1.025 572 Y CA -1.256 56.513 58.100 -0.551 0.000 1.082 572 Y CB 1.719 39.647 38.460 -0.885 0.000 1.264 572 Y HN 0.713 nan 8.280 nan 0.000 0.478 573 A N 1.620 124.501 122.820 0.101 0.000 2.331 573 A HA 0.757 5.076 4.320 -0.001 0.000 0.320 573 A C -1.612 176.270 177.584 0.496 0.000 1.138 573 A CA -0.726 51.454 52.037 0.238 0.000 0.790 573 A CB 1.310 20.439 19.000 0.215 0.000 1.206 573 A HN 0.577 nan 8.150 nan 0.000 0.470 574 V N 3.786 123.986 119.914 0.478 0.000 2.789 574 V HA 0.921 5.040 4.120 -0.001 0.000 0.311 574 V C -0.734 175.516 176.094 0.260 0.000 1.073 574 V CA -0.687 61.904 62.300 0.485 0.000 0.921 574 V CB 1.973 34.105 31.823 0.515 0.000 1.009 574 V HN 1.202 nan 8.190 nan 0.000 0.426 575 R N 5.467 126.037 120.500 0.116 0.000 2.774 575 R HA 0.806 5.145 4.340 -0.001 0.000 0.272 575 R C -2.118 174.122 176.300 -0.100 0.000 1.000 575 R CA -0.979 55.098 56.100 -0.037 0.000 0.906 575 R CB 1.974 32.180 30.300 -0.155 0.000 1.227 575 R HN 0.608 nan 8.270 nan 0.000 0.468 576 L N 0.464 121.611 121.223 -0.126 0.000 2.309 576 L HA 0.948 5.288 4.340 -0.001 0.000 0.261 576 L C -0.644 176.152 176.870 -0.124 0.000 1.021 576 L CA -1.215 53.528 54.840 -0.162 0.000 0.823 576 L CB 2.272 44.161 42.059 -0.284 0.000 1.366 576 L HN 0.985 nan 8.230 nan 0.000 0.423 577 A N 0.677 123.448 122.820 -0.082 0.000 2.587 577 A HA 0.939 5.258 4.320 -0.001 0.000 0.293 577 A C -1.527 176.093 177.584 0.060 0.000 1.087 577 A CA -0.379 51.639 52.037 -0.031 0.000 0.692 577 A CB 1.894 20.843 19.000 -0.086 0.000 1.291 577 A HN 0.776 nan 8.150 nan 0.000 0.407 578 A N 0.137 122.980 122.820 0.037 0.000 2.350 578 A HA 0.750 5.070 4.320 -0.001 0.000 0.324 578 A C -1.243 176.325 177.584 -0.028 0.000 1.118 578 A CA -0.457 51.537 52.037 -0.072 0.000 0.783 578 A CB 1.185 20.119 19.000 -0.111 0.000 1.236 578 A HN 1.827 nan 8.150 nan 0.000 0.457 579 L N 2.998 124.200 121.223 -0.035 0.000 2.305 579 L HA 0.621 4.961 4.340 -0.001 0.000 0.284 579 L C -0.407 176.433 176.870 -0.049 0.000 1.013 579 L CA -0.244 54.613 54.840 0.029 0.000 0.819 579 L CB 1.191 43.336 42.059 0.143 0.000 1.227 579 L HN 0.916 nan 8.230 nan 0.000 0.417 580 N N 2.712 121.391 118.700 -0.035 0.000 3.002 580 N HA 0.460 5.199 4.740 -0.001 0.000 0.331 580 N C 0.858 176.347 175.510 -0.034 0.000 1.384 580 N CA -0.302 52.723 53.050 -0.041 0.000 0.780 580 N CB 0.159 38.627 38.487 -0.032 0.000 1.492 580 N HN 0.448 nan 8.380 nan 0.000 0.608 581 G N -0.392 108.390 108.800 -0.030 0.000 2.485 581 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.221 581 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.221 581 G C 1.102 175.988 174.900 -0.023 0.000 1.115 581 G CA 0.762 45.845 45.100 -0.029 0.000 0.751 581 G HN 0.481 nan 8.290 nan 0.000 0.567 582 K N 0.068 120.458 120.400 -0.016 0.000 2.262 582 K HA 0.252 4.571 4.320 -0.001 0.000 0.200 582 K C 1.302 177.898 176.600 -0.007 0.000 1.049 582 K CA 0.877 57.158 56.287 -0.010 0.000 0.979 582 K CB 0.398 32.895 32.500 -0.005 0.000 0.773 582 K HN 0.455 nan 8.250 nan 0.000 0.474 583 G N 0.547 109.344 108.800 -0.005 0.000 2.320 583 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.274 583 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.274 583 G C -1.970 172.948 174.900 0.030 0.000 1.324 583 G CA -0.866 44.239 45.100 0.009 0.000 0.957 583 G HN 0.038 nan 8.290 nan 0.000 0.481 584 L N 1.844 123.103 121.223 0.059 0.000 2.319 584 L HA 0.661 5.000 4.340 -0.001 0.000 0.280 584 L C 1.259 178.149 176.870 0.034 0.000 1.099 584 L CA 1.038 55.924 54.840 0.076 0.000 0.828 584 L CB 0.696 42.824 42.059 0.115 0.000 1.150 584 L HN 1.208 nan 8.230 nan 0.000 0.442 585 G N 2.864 111.678 108.800 0.022 0.000 2.525 585 G HA2 0.245 4.204 3.960 -0.001 0.000 0.287 585 G HA3 0.245 4.204 3.960 -0.001 0.000 0.287 585 G C -0.679 174.221 174.900 0.001 0.000 1.350 585 G CA -0.573 44.534 45.100 0.011 0.000 1.039 585 G HN 0.637 nan 8.290 nan 0.000 0.513 586 E N -0.997 119.203 120.200 0.001 0.000 2.452 586 E HA 0.101 4.450 4.350 -0.001 0.000 0.261 586 E C 0.088 176.675 176.600 -0.021 0.000 0.987 586 E CA -0.241 56.154 56.400 -0.007 0.000 0.926 586 E CB 0.594 30.295 29.700 0.002 0.000 0.934 586 E HN 0.286 nan 8.360 nan 0.000 0.452 587 I N 3.718 124.262 120.570 -0.044 0.000 2.575 587 I HA 0.118 4.288 4.170 -0.001 0.000 0.285 587 I C 0.062 176.149 176.117 -0.050 0.000 1.085 587 I CA 0.360 61.615 61.300 -0.075 0.000 1.403 587 I CB 0.708 38.633 38.000 -0.125 0.000 1.409 587 I HN 0.631 nan 8.210 nan 0.000 0.557 588 S N 6.411 122.079 115.700 -0.053 0.000 2.624 588 S HA 0.725 5.194 4.470 -0.001 0.000 0.263 588 S C 0.244 174.837 174.600 -0.012 0.000 1.287 588 S CA -0.419 57.767 58.200 -0.023 0.000 0.990 588 S CB 0.740 63.925 63.200 -0.025 0.000 0.950 588 S HN 1.010 nan 8.310 nan 0.000 0.561 589 A N 0.663 123.492 122.820 0.015 0.000 2.366 589 A HA 0.620 4.939 4.320 -0.001 0.000 0.249 589 A C 0.667 178.284 177.584 0.054 0.000 1.084 589 A CA -0.185 51.874 52.037 0.036 0.000 0.794 589 A CB -0.652 18.374 19.000 0.043 0.000 1.034 589 A HN 1.545 nan 8.150 nan 0.000 0.491 590 A N 1.180 124.054 122.820 0.090 0.000 2.354 590 A HA 0.581 4.901 4.320 -0.001 0.000 0.269 590 A C 0.421 178.088 177.584 0.139 0.000 1.109 590 A CA -0.126 51.995 52.037 0.140 0.000 0.800 590 A CB 0.134 19.266 19.000 0.220 0.000 1.045 590 A HN 0.865 nan 8.150 nan 0.000 0.489 591 S N 1.108 116.912 115.700 0.173 0.000 2.482 591 S HA 0.419 4.888 4.470 -0.001 0.000 0.303 591 S C -0.549 174.194 174.600 0.238 0.000 1.091 591 S CA -0.573 57.733 58.200 0.178 0.000 1.057 591 S CB 1.224 64.526 63.200 0.171 0.000 1.031 591 S HN 0.740 nan 8.310 nan 0.000 0.485 592 E N 1.816 122.129 120.200 0.188 0.000 2.191 592 E HA 0.609 4.958 4.350 -0.001 0.000 0.274 592 E C -1.123 175.610 176.600 0.221 0.000 0.948 592 E CA -0.583 55.903 56.400 0.144 0.000 0.802 592 E CB 1.424 31.158 29.700 0.057 0.000 1.137 592 E HN 0.559 nan 8.360 nan 0.000 0.397 593 F N -0.322 119.701 119.950 0.120 0.000 2.645 593 F HA 0.577 5.104 4.527 -0.001 0.000 0.310 593 F C -1.178 174.701 175.800 0.131 0.000 1.102 593 F CA -1.285 56.776 58.000 0.101 0.000 0.952 593 F CB 1.325 40.375 39.000 0.083 0.000 1.326 593 F HN 0.121 nan 8.300 nan 0.000 0.456 594 K N 1.907 122.467 120.400 0.267 0.000 2.323 594 K HA 0.479 4.799 4.320 -0.001 0.000 0.259 594 K C -0.585 176.189 176.600 0.290 0.000 0.947 594 K CA -0.540 55.847 56.287 0.166 0.000 0.819 594 K CB 1.667 34.212 32.500 0.076 0.000 1.109 594 K HN 0.974 nan 8.250 nan 0.000 0.429 595 T N 1.031 115.765 114.554 0.300 0.000 2.856 595 T HA 0.097 4.446 4.350 -0.001 0.000 0.306 595 T C 0.427 175.177 174.700 0.083 0.000 1.062 595 T CA -0.735 61.506 62.100 0.235 0.000 1.083 595 T CB 0.877 69.887 68.868 0.235 0.000 0.984 595 T HN 0.461 nan 8.240 nan 0.000 0.542 596 Q N 1.955 121.746 119.800 -0.016 0.000 2.492 596 Q HA 0.256 4.595 4.340 -0.001 0.000 0.238 596 Q C -1.970 173.967 176.000 -0.105 0.000 1.045 596 Q CA -1.483 54.253 55.803 -0.112 0.000 0.934 596 Q CB 0.264 28.811 28.738 -0.318 0.000 1.276 596 Q HN 0.586 nan 8.270 nan 0.000 0.521 597 P HA 0.102 nan 4.420 nan 0.000 0.277 597 P C -0.354 176.882 177.300 -0.105 0.000 1.271 597 P CA -0.433 62.623 63.100 -0.074 0.000 0.795 597 P CB 0.578 32.245 31.700 -0.056 0.000 1.101 598 V N 1.807 121.681 119.914 -0.067 0.000 2.617 598 V HA -0.014 4.106 4.120 -0.001 0.000 0.304 598 V C 1.282 177.333 176.094 -0.072 0.000 1.040 598 V CA 1.024 63.287 62.300 -0.061 0.000 1.149 598 V CB -1.104 30.700 31.823 -0.032 0.000 0.914 598 V HN 0.742 nan 8.190 nan 0.000 0.487 599 R N 3.510 123.965 120.500 -0.074 0.000 3.014 599 R HA 0.516 4.856 4.340 -0.001 0.000 0.262 599 R C -0.731 175.580 176.300 0.018 0.000 1.066 599 R CA -1.049 55.024 56.100 -0.045 0.000 0.939 599 R CB 0.877 31.123 30.300 -0.090 0.000 1.372 599 R HN 0.507 nan 8.270 nan 0.000 0.431 600 E N 2.421 122.655 120.200 0.057 0.000 2.418 600 E HA 0.178 4.527 4.350 -0.001 0.000 0.261 600 E C -2.116 174.582 176.600 0.162 0.000 1.070 600 E CA -1.518 54.927 56.400 0.074 0.000 0.931 600 E CB 0.433 30.170 29.700 0.061 0.000 0.954 600 E HN 0.318 nan 8.360 nan 0.000 0.439 601 P HA 0.021 nan 4.420 nan 0.000 0.272 601 P C -0.324 176.994 177.300 0.030 0.000 1.240 601 P CA -0.362 62.795 63.100 0.095 0.000 0.791 601 P CB 0.657 32.360 31.700 0.004 0.000 0.978 602 S N -0.367 115.281 115.700 -0.087 0.000 2.655 602 S HA 0.448 4.917 4.470 -0.001 0.000 0.265 602 S C 0.403 174.948 174.600 -0.091 0.000 1.240 602 S CA -0.460 57.584 58.200 -0.259 0.000 0.986 602 S CB 0.244 63.209 63.200 -0.392 0.000 0.985 602 S HN 0.667 nan 8.310 nan 0.000 0.562 603 A N 2.772 125.545 122.820 -0.079 0.000 2.462 603 A HA 0.466 4.785 4.320 -0.001 0.000 0.243 603 A C -2.004 175.592 177.584 0.019 0.000 1.076 603 A CA -0.992 51.047 52.037 0.003 0.000 0.773 603 A CB -0.519 18.492 19.000 0.018 0.000 1.010 603 A HN 0.521 nan 8.150 nan 0.000 0.493 604 P HA 0.343 nan 4.420 nan 0.000 0.279 604 P C -0.835 176.467 177.300 0.003 0.000 1.276 604 P CA -0.518 62.613 63.100 0.052 0.000 0.801 604 P CB 0.933 32.696 31.700 0.105 0.000 1.127 605 K N 0.313 120.694 120.400 -0.032 0.000 2.164 605 K HA 0.561 4.881 4.320 -0.001 0.000 0.258 605 K C -0.560 175.970 176.600 -0.117 0.000 0.951 605 K CA -0.684 55.572 56.287 -0.052 0.000 0.844 605 K CB 0.820 33.295 32.500 -0.042 0.000 1.099 605 K HN 0.397 nan 8.250 nan 0.000 0.435 606 L N 2.165 123.296 121.223 -0.154 0.000 2.346 606 L HA 0.461 4.801 4.340 -0.001 0.000 0.276 606 L C -0.415 176.233 176.870 -0.369 0.000 1.006 606 L CA -0.615 54.031 54.840 -0.323 0.000 0.817 606 L CB 1.770 43.560 42.059 -0.448 0.000 1.272 606 L HN 0.647 nan 8.230 nan 0.000 0.421 607 E N 1.990 121.945 120.200 -0.409 0.000 2.255 607 E HA 0.413 4.763 4.350 -0.001 0.000 0.256 607 E C -0.443 175.941 176.600 -0.359 0.000 0.887 607 E CA -0.598 55.625 56.400 -0.295 0.000 0.782 607 E CB 1.801 31.401 29.700 -0.167 0.000 1.214 607 E HN 0.757 nan 8.360 nan 0.000 0.417 608 G N 3.072 111.694 108.800 -0.297 0.000 2.483 608 G HA2 0.193 4.152 3.960 -0.001 0.000 0.248 608 G HA3 0.193 4.152 3.960 -0.001 0.000 0.248 608 G C -0.632 174.195 174.900 -0.122 0.000 1.248 608 G CA -0.057 44.935 45.100 -0.179 0.000 0.838 608 G HN 0.525 nan 8.290 nan 0.000 0.566 609 Q N 1.128 120.833 119.800 -0.159 0.000 2.353 609 Q HA 0.356 4.696 4.340 -0.001 0.000 0.275 609 Q C -0.320 175.593 176.000 -0.146 0.000 1.029 609 Q CA -0.941 54.781 55.803 -0.134 0.000 0.848 609 Q CB 2.026 30.674 28.738 -0.151 0.000 1.390 609 Q HN 0.674 nan 8.270 nan 0.000 0.401 610 M N 2.707 122.242 119.600 -0.109 0.000 2.251 610 M HA 0.202 4.682 4.480 -0.001 0.000 0.343 610 M C 0.100 176.324 176.300 -0.126 0.000 1.245 610 M CA 0.985 56.224 55.300 -0.103 0.000 1.061 610 M CB 0.279 32.840 32.600 -0.065 0.000 1.723 610 M HN 0.844 nan 8.290 nan 0.000 0.449 611 G N 3.415 112.132 108.800 -0.138 0.000 2.630 611 G HA2 0.185 4.144 3.960 -0.001 0.000 0.223 611 G HA3 0.185 4.144 3.960 -0.001 0.000 0.223 611 G C 0.177 175.017 174.900 -0.100 0.000 1.434 611 G CA -0.214 44.802 45.100 -0.140 0.000 1.057 611 G HN 0.867 nan 8.290 nan 0.000 0.570 612 E N -0.170 119.976 120.200 -0.090 0.000 2.208 612 E HA 0.054 4.403 4.350 -0.001 0.000 0.193 612 E C -0.265 176.316 176.600 -0.031 0.000 0.988 612 E CA 0.761 57.129 56.400 -0.054 0.000 0.828 612 E CB 0.141 29.815 29.700 -0.043 0.000 0.763 612 E HN 0.327 nan 8.360 nan 0.000 0.478 613 D N -1.850 118.518 120.400 -0.054 0.000 2.596 613 D HA 0.129 4.768 4.640 -0.001 0.000 0.262 613 D C 0.688 176.919 176.300 -0.115 0.000 1.210 613 D CA -0.375 53.611 54.000 -0.024 0.000 0.873 613 D CB 1.199 42.007 40.800 0.014 0.000 1.408 613 D HN 0.009 nan 8.370 nan 0.000 0.441 614 G N 0.716 109.472 108.800 -0.072 0.000 2.442 614 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.219 614 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.219 614 G C 0.775 175.286 174.900 -0.649 0.000 1.141 614 G CA 0.646 45.622 45.100 -0.206 0.000 0.763 614 G HN 0.519 nan 8.290 nan 0.000 0.554 615 N N -0.215 117.808 118.700 -1.129 0.000 2.802 615 N HA 0.219 4.959 4.740 -0.001 0.000 0.288 615 N C -0.451 174.776 175.510 -0.472 0.000 1.268 615 N CA 0.093 52.542 53.050 -1.001 0.000 1.035 615 N CB 0.609 38.255 38.487 -1.402 0.000 1.353 615 N HN 0.109 nan 8.380 nan 0.000 0.522 616 S N 0.115 115.612 115.700 -0.339 0.000 2.588 616 S HA 0.724 5.194 4.470 -0.001 0.000 0.269 616 S C -1.819 172.632 174.600 -0.247 0.000 1.157 616 S CA -0.863 57.186 58.200 -0.251 0.000 0.824 616 S CB 1.379 64.466 63.200 -0.189 0.000 1.126 616 S HN 0.354 nan 8.310 nan 0.000 0.464 617 I N 1.919 122.321 120.570 -0.280 0.000 2.787 617 I HA 0.472 4.641 4.170 -0.001 0.000 0.294 617 I C -1.728 174.209 176.117 -0.300 0.000 1.365 617 I CA -0.552 60.545 61.300 -0.339 0.000 1.029 617 I CB 1.860 39.495 38.000 -0.610 0.000 1.313 617 I HN 0.708 nan 8.210 nan 0.000 0.431 618 K N 7.048 127.289 120.400 -0.265 0.000 2.316 618 K HA 0.547 4.867 4.320 -0.001 0.000 0.267 618 K C -1.600 174.842 176.600 -0.263 0.000 1.025 618 K CA -0.537 55.612 56.287 -0.231 0.000 0.896 618 K CB 1.350 33.700 32.500 -0.249 0.000 1.124 618 K HN 0.469 nan 8.250 nan 0.000 0.451 619 V N 4.869 124.628 119.914 -0.257 0.000 2.320 619 V HA 0.134 4.253 4.120 -0.001 0.000 0.265 619 V C -0.149 175.795 176.094 -0.250 0.000 1.048 619 V CA -0.838 61.248 62.300 -0.356 0.000 0.865 619 V CB 0.223 31.815 31.823 -0.385 0.000 1.043 619 V HN 0.804 nan 8.190 nan 0.000 0.474 620 N N 4.200 122.752 118.700 -0.248 0.000 2.530 620 N HA 0.449 5.188 4.740 -0.001 0.000 0.273 620 N C -0.739 174.642 175.510 -0.214 0.000 1.173 620 N CA -0.511 52.438 53.050 -0.168 0.000 0.967 620 N CB 1.010 39.408 38.487 -0.148 0.000 1.109 620 N HN 0.544 nan 8.380 nan 0.000 0.453 621 L N 3.312 124.417 121.223 -0.196 0.000 2.264 621 L HA 0.343 4.682 4.340 -0.001 0.000 0.287 621 L C -0.433 176.346 176.870 -0.152 0.000 1.039 621 L CA -0.692 54.003 54.840 -0.242 0.000 0.829 621 L CB 0.600 42.412 42.059 -0.413 0.000 1.211 621 L HN 0.434 nan 8.230 nan 0.000 0.427 622 I N 4.487 124.984 120.570 -0.121 0.000 2.260 622 I HA 0.107 4.276 4.170 -0.001 0.000 0.297 622 I C 0.484 176.580 176.117 -0.036 0.000 1.143 622 I CA -0.602 60.658 61.300 -0.066 0.000 1.271 622 I CB -0.032 37.934 38.000 -0.057 0.000 1.461 622 I HN 0.460 nan 8.210 nan 0.000 0.530 623 K N 5.611 126.004 120.400 -0.011 0.000 2.530 623 K HA -0.004 4.315 4.320 -0.001 0.000 0.280 623 K C 0.410 177.030 176.600 0.034 0.000 1.004 623 K CA 0.140 56.451 56.287 0.041 0.000 1.071 623 K CB 0.760 33.298 32.500 0.064 0.000 0.876 623 K HN 0.459 nan 8.250 nan 0.000 0.487 624 Q N 0.731 120.558 119.800 0.045 0.000 2.486 624 Q HA 0.166 4.505 4.340 -0.001 0.000 0.274 624 Q C -0.391 175.624 176.000 0.025 0.000 1.076 624 Q CA -0.864 54.949 55.803 0.016 0.000 0.872 624 Q CB 0.802 29.535 28.738 -0.010 0.000 1.383 624 Q HN 0.507 nan 8.270 nan 0.000 0.478 625 D N 2.018 122.422 120.400 0.006 0.000 2.662 625 D HA -0.115 4.524 4.640 -0.001 0.000 0.233 625 D C 0.265 176.610 176.300 0.075 0.000 1.129 625 D CA 0.390 54.422 54.000 0.052 0.000 0.851 625 D CB 0.570 41.419 40.800 0.081 0.000 1.152 625 D HN 0.458 nan 8.370 nan 0.000 0.507 626 D N 2.603 123.051 120.400 0.081 0.000 2.340 626 D HA 0.069 4.709 4.640 -0.001 0.000 0.220 626 D C 1.407 177.761 176.300 0.089 0.000 1.039 626 D CA 0.572 54.607 54.000 0.059 0.000 0.866 626 D CB -0.124 40.693 40.800 0.027 0.000 0.913 626 D HN 0.605 nan 8.370 nan 0.000 0.523 627 G N -0.636 108.268 108.800 0.172 0.000 2.179 627 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.260 627 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.260 627 G C 1.160 176.078 174.900 0.030 0.000 0.977 627 G CA 0.427 45.618 45.100 0.153 0.000 0.641 627 G HN 1.402 nan 8.290 nan 0.000 0.533 628 G N -1.973 106.847 108.800 0.034 0.000 2.218 628 G HA2 0.251 4.210 3.960 -0.001 0.000 0.216 628 G HA3 0.251 4.210 3.960 -0.001 0.000 0.216 628 G C 0.464 175.369 174.900 0.008 0.000 0.994 628 G CA 1.258 46.366 45.100 0.013 0.000 0.637 628 G HN 2.571 nan 8.290 nan 0.000 0.505 629 S N -0.277 115.426 115.700 0.004 0.000 2.540 629 S HA 0.747 5.216 4.470 -0.001 0.000 0.275 629 S C -3.143 171.448 174.600 -0.015 0.000 1.123 629 S CA -1.297 56.899 58.200 -0.006 0.000 0.907 629 S CB 2.994 66.186 63.200 -0.013 0.000 1.081 629 S HN 0.084 nan 8.310 nan 0.000 0.476 630 P HA 0.058 nan 4.420 nan 0.000 0.261 630 P C -0.486 176.773 177.300 -0.068 0.000 1.165 630 P CA 0.297 63.380 63.100 -0.028 0.000 0.759 630 P CB 0.068 31.758 31.700 -0.017 0.000 0.772 631 I N 3.893 124.403 120.570 -0.100 0.000 2.648 631 I HA 0.000 4.170 4.170 -0.001 0.000 0.284 631 I C 1.843 177.835 176.117 -0.207 0.000 1.153 631 I CA 0.322 61.498 61.300 -0.207 0.000 1.426 631 I CB 0.581 38.392 38.000 -0.315 0.000 1.381 631 I HN 0.377 nan 8.210 nan 0.000 0.571 632 R N 4.376 124.712 120.500 -0.274 0.000 2.189 632 R HA 0.134 4.474 4.340 -0.001 0.000 0.203 632 R C -0.151 176.092 176.300 -0.096 0.000 1.012 632 R CA 0.447 56.449 56.100 -0.162 0.000 1.015 632 R CB 0.141 30.371 30.300 -0.117 0.000 0.938 632 R HN 0.754 nan 8.270 nan 0.000 0.472 633 H N -3.497 115.442 119.070 -0.219 0.000 2.919 633 H HA 0.084 4.639 4.556 -0.001 0.000 0.270 633 H C -1.775 173.362 175.328 -0.319 0.000 1.412 633 H CA -0.922 55.010 56.048 -0.194 0.000 1.261 633 H CB 0.062 29.789 29.762 -0.058 0.000 1.850 633 H HN -0.186 nan 8.280 nan 0.000 0.478 634 Y N 0.819 121.212 120.300 0.155 0.000 2.377 634 Y HA 0.484 5.034 4.550 -0.001 0.000 0.339 634 Y C 0.239 176.226 175.900 0.145 0.000 1.011 634 Y CA -0.823 57.334 58.100 0.095 0.000 1.093 634 Y CB 1.898 40.384 38.460 0.042 0.000 1.201 634 Y HN 0.337 nan 8.280 nan 0.000 0.455 635 L N 4.412 125.800 121.223 0.275 0.000 2.296 635 L HA 0.676 5.015 4.340 -0.001 0.000 0.286 635 L C -0.933 176.056 176.870 0.199 0.000 1.023 635 L CA -0.990 53.974 54.840 0.207 0.000 0.812 635 L CB 1.137 43.292 42.059 0.159 0.000 1.223 635 L HN 0.299 nan 8.230 nan 0.000 0.421 636 V N 3.770 123.798 119.914 0.189 0.000 2.487 636 V HA 0.563 4.682 4.120 -0.001 0.000 0.298 636 V C -0.166 176.094 176.094 0.277 0.000 1.028 636 V CA -0.717 61.719 62.300 0.226 0.000 0.860 636 V CB 1.939 33.879 31.823 0.195 0.000 0.991 636 V HN 0.639 nan 8.190 nan 0.000 0.427 637 R N 3.817 124.519 120.500 0.336 0.000 2.599 637 R HA 0.670 5.009 4.340 -0.001 0.000 0.295 637 R C -1.282 175.437 176.300 0.698 0.000 0.963 637 R CA -0.550 55.773 56.100 0.372 0.000 0.883 637 R CB 2.279 32.627 30.300 0.080 0.000 1.171 637 R HN 0.866 nan 8.270 nan 0.000 0.450 638 Y N -0.626 120.043 120.300 0.615 0.000 2.638 638 Y HA 0.719 5.269 4.550 -0.001 0.000 0.335 638 Y C -1.023 175.146 175.900 0.448 0.000 1.155 638 Y CA -1.269 57.188 58.100 0.595 0.000 1.046 638 Y CB 1.671 40.380 38.460 0.414 0.000 1.303 638 Y HN 0.684 nan 8.280 nan 0.000 0.460 639 R N 1.726 122.327 120.500 0.167 0.000 2.741 639 R HA 0.866 5.206 4.340 -0.001 0.000 0.276 639 R C -1.951 174.212 176.300 -0.228 0.000 1.028 639 R CA -0.807 55.160 56.100 -0.222 0.000 0.865 639 R CB 1.138 30.937 30.300 -0.836 0.000 1.268 639 R HN 1.215 nan 8.270 nan 0.000 0.475 640 A N 1.415 123.898 122.820 -0.563 0.000 2.310 640 A HA 0.429 4.748 4.320 -0.001 0.000 0.299 640 A C 1.117 178.340 177.584 -0.602 0.000 1.147 640 A CA -0.948 50.464 52.037 -1.041 0.000 0.818 640 A CB 0.426 18.850 19.000 -0.960 0.000 1.096 640 A HN 0.736 nan 8.150 nan 0.000 0.495 641 L N 1.550 122.470 121.223 -0.505 0.000 2.187 641 L HA -0.162 4.178 4.340 -0.001 0.000 0.213 641 L C 2.287 178.981 176.870 -0.293 0.000 1.100 641 L CA 1.475 56.107 54.840 -0.348 0.000 0.765 641 L CB -0.312 41.596 42.059 -0.252 0.000 0.904 641 L HN 0.765 nan 8.230 nan 0.000 0.437 642 S N -0.926 114.598 115.700 -0.293 0.000 2.461 642 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 642 S C 1.075 175.554 174.600 -0.202 0.000 1.005 642 S CA 0.687 58.760 58.200 -0.212 0.000 0.942 642 S CB 0.058 63.149 63.200 -0.180 0.000 0.776 642 S HN 0.607 nan 8.310 nan 0.000 0.514 643 S N 0.304 115.849 115.700 -0.259 0.000 2.874 643 S HA 0.637 5.106 4.470 -0.001 0.000 0.318 643 S C -0.621 173.818 174.600 -0.269 0.000 1.109 643 S CA -0.884 57.187 58.200 -0.215 0.000 0.878 643 S CB 0.911 64.010 63.200 -0.168 0.000 1.307 643 S HN 0.069 nan 8.310 nan 0.000 0.592 644 E N -0.271 119.816 120.200 -0.188 0.000 2.374 644 E HA 0.319 4.668 4.350 -0.001 0.000 0.260 644 E C -1.338 175.148 176.600 -0.191 0.000 1.101 644 E CA -0.485 55.821 56.400 -0.157 0.000 0.907 644 E CB 0.256 29.936 29.700 -0.034 0.000 1.014 644 E HN 0.559 nan 8.360 nan 0.000 0.427 645 W N 2.941 124.202 121.300 -0.065 0.000 2.158 645 W HA 0.144 4.804 4.660 -0.001 0.000 0.339 645 W C 0.638 177.078 176.519 -0.132 0.000 1.294 645 W CA -0.266 57.026 57.345 -0.090 0.000 1.231 645 W CB 0.489 29.919 29.460 -0.050 0.000 1.143 645 W HN 0.138 nan 8.180 nan 0.000 0.571 646 K N 2.757 123.162 120.400 0.008 0.000 2.090 646 K HA 0.369 4.689 4.320 -0.001 0.000 0.250 646 K C -2.089 174.519 176.600 0.012 0.000 1.004 646 K CA -1.767 54.454 56.287 -0.111 0.000 0.919 646 K CB -0.207 32.005 32.500 -0.481 0.000 1.045 646 K HN 0.087 nan 8.250 nan 0.000 0.471 647 P HA -0.013 nan 4.420 nan 0.000 0.268 647 P C -0.320 177.031 177.300 0.085 0.000 1.208 647 P CA -0.057 63.076 63.100 0.056 0.000 0.777 647 P CB 0.432 32.164 31.700 0.053 0.000 0.875 648 E N 1.826 122.068 120.200 0.071 0.000 2.413 648 E HA 0.097 4.447 4.350 -0.001 0.000 0.263 648 E C -0.688 175.977 176.600 0.109 0.000 1.015 648 E CA -0.128 56.327 56.400 0.091 0.000 0.916 648 E CB 0.179 29.907 29.700 0.047 0.000 0.947 648 E HN 0.286 nan 8.360 nan 0.000 0.440 649 I N 4.979 125.638 120.570 0.148 0.000 2.354 649 I HA 0.332 4.501 4.170 -0.001 0.000 0.292 649 I C 0.214 176.394 176.117 0.105 0.000 0.989 649 I CA -0.660 60.718 61.300 0.129 0.000 1.188 649 I CB 1.386 39.483 38.000 0.161 0.000 1.342 649 I HN 0.364 nan 8.210 nan 0.000 0.457 650 R N 6.227 126.766 120.500 0.065 0.000 2.338 650 R HA 0.675 5.015 4.340 -0.001 0.000 0.317 650 R C -1.385 174.951 176.300 0.061 0.000 0.968 650 R CA -0.979 55.152 56.100 0.052 0.000 0.849 650 R CB 1.748 32.019 30.300 -0.049 0.000 1.128 650 R HN 0.353 nan 8.270 nan 0.000 0.448 651 L N 4.545 125.844 121.223 0.127 0.000 2.362 651 L HA 0.514 4.854 4.340 -0.001 0.000 0.271 651 L C -2.135 174.840 176.870 0.176 0.000 1.002 651 L CA -2.227 52.686 54.840 0.122 0.000 0.818 651 L CB 1.464 43.593 42.059 0.118 0.000 1.298 651 L HN 0.433 nan 8.230 nan 0.000 0.420 652 P HA 0.044 nan 4.420 nan 0.000 0.274 652 P C 0.572 177.966 177.300 0.158 0.000 1.231 652 P CA -0.201 62.967 63.100 0.114 0.000 0.790 652 P CB 1.135 32.870 31.700 0.059 0.000 0.951 653 S N 2.405 118.168 115.700 0.105 0.000 2.407 653 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 653 S C 2.142 176.839 174.600 0.161 0.000 1.036 653 S CA 2.058 60.314 58.200 0.093 0.000 1.013 653 S CB -1.362 61.839 63.200 0.001 0.000 0.820 653 S HN 0.696 nan 8.310 nan 0.000 0.476 654 G N 0.491 109.350 108.800 0.099 0.000 2.443 654 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.219 654 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.219 654 G C 0.625 175.559 174.900 0.058 0.000 1.131 654 G CA 0.525 45.668 45.100 0.072 0.000 0.775 654 G HN 0.549 nan 8.290 nan 0.000 0.547 655 S N 0.989 116.719 115.700 0.051 0.000 2.558 655 S HA 0.152 4.622 4.470 -0.001 0.000 0.293 655 S C 0.962 175.515 174.600 -0.077 0.000 1.292 655 S CA 0.788 58.957 58.200 -0.051 0.000 1.063 655 S CB 0.994 64.141 63.200 -0.088 0.000 0.831 655 S HN 0.654 nan 8.310 nan 0.000 0.499 656 D N -0.338 120.008 120.400 -0.090 0.000 2.398 656 D HA 0.077 4.717 4.640 -0.001 0.000 0.210 656 D C 0.485 176.764 176.300 -0.034 0.000 1.094 656 D CA 0.043 54.018 54.000 -0.042 0.000 0.839 656 D CB 0.220 41.042 40.800 0.036 0.000 0.963 656 D HN 0.755 nan 8.370 nan 0.000 0.506 657 H N -2.616 116.363 119.070 -0.151 0.000 2.932 657 H HA 0.556 5.112 4.556 -0.001 0.000 0.307 657 H C -1.967 173.266 175.328 -0.157 0.000 1.391 657 H CA -1.118 54.823 56.048 -0.178 0.000 1.130 657 H CB 1.028 30.699 29.762 -0.153 0.000 1.836 657 H HN -0.069 nan 8.280 nan 0.000 0.522 658 V N 1.855 121.719 119.914 -0.084 0.000 2.733 658 V HA 0.490 4.609 4.120 -0.001 0.000 0.306 658 V C -1.205 174.888 176.094 -0.002 0.000 1.084 658 V CA -0.702 61.534 62.300 -0.107 0.000 0.905 658 V CB 1.732 33.481 31.823 -0.123 0.000 1.010 658 V HN 0.810 nan 8.190 nan 0.000 0.424 659 M N 7.184 126.791 119.600 0.012 0.000 2.180 659 M HA 0.614 5.093 4.480 -0.001 0.000 0.350 659 M C -1.328 174.887 176.300 -0.141 0.000 1.125 659 M CA -0.030 55.245 55.300 -0.041 0.000 1.031 659 M CB 1.155 33.765 32.600 0.018 0.000 1.623 659 M HN 0.569 nan 8.290 nan 0.000 0.451 660 L N 6.071 127.151 121.223 -0.238 0.000 2.276 660 L HA 0.510 4.850 4.340 -0.001 0.000 0.286 660 L C -0.314 176.414 176.870 -0.238 0.000 1.024 660 L CA -0.542 54.088 54.840 -0.350 0.000 0.826 660 L CB 0.745 42.474 42.059 -0.549 0.000 1.211 660 L HN 0.672 nan 8.230 nan 0.000 0.422 661 K N 1.025 121.343 120.400 -0.136 0.000 2.280 661 K HA 0.556 4.876 4.320 -0.001 0.000 0.234 661 K C 0.399 176.974 176.600 -0.041 0.000 1.028 661 K CA -0.948 55.286 56.287 -0.088 0.000 0.882 661 K CB 1.526 34.003 32.500 -0.039 0.000 1.194 661 K HN 0.406 nan 8.250 nan 0.000 0.458 662 S N 0.060 115.736 115.700 -0.041 0.000 3.614 662 S HA -0.154 4.315 4.470 -0.001 0.000 0.360 662 S C 0.003 174.608 174.600 0.009 0.000 1.023 662 S CA 0.311 58.512 58.200 0.003 0.000 1.114 662 S CB -1.876 61.359 63.200 0.058 0.000 0.907 662 S HN 0.387 nan 8.310 nan 0.000 0.470 663 L N 0.734 121.897 121.223 -0.100 0.000 2.468 663 L HA 0.409 4.748 4.340 -0.001 0.000 0.254 663 L C 0.811 177.664 176.870 -0.028 0.000 1.171 663 L CA -0.932 53.871 54.840 -0.060 0.000 0.809 663 L CB 0.293 42.135 42.059 -0.363 0.000 1.155 663 L HN 0.120 nan 8.230 nan 0.000 0.473 664 D N -0.534 119.997 120.400 0.218 0.000 2.362 664 D HA 0.100 4.739 4.640 -0.001 0.000 0.242 664 D C -0.673 175.664 176.300 0.062 0.000 1.132 664 D CA -0.008 54.092 54.000 0.168 0.000 0.907 664 D CB 0.649 41.555 40.800 0.176 0.000 1.195 664 D HN 0.190 nan 8.370 nan 0.000 0.429 665 W N 0.615 121.981 121.300 0.110 0.000 2.218 665 W HA 0.097 4.757 4.660 -0.001 0.000 0.326 665 W C 1.356 177.919 176.519 0.075 0.000 1.276 665 W CA -0.328 57.069 57.345 0.086 0.000 1.210 665 W CB -0.073 29.420 29.460 0.055 0.000 1.143 665 W HN 0.465 nan 8.180 nan 0.000 0.563 666 N N 0.575 119.432 118.700 0.262 0.000 2.686 666 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 666 N C -0.949 174.621 175.510 0.099 0.000 1.082 666 N CA 1.057 54.207 53.050 0.167 0.000 0.725 666 N CB -0.798 37.788 38.487 0.164 0.000 1.009 666 N HN 0.483 nan 8.380 nan 0.000 0.545 667 A N -0.271 122.605 122.820 0.094 0.000 2.330 667 A HA 0.631 4.950 4.320 -0.001 0.000 0.329 667 A C -0.148 177.406 177.584 -0.051 0.000 1.135 667 A CA -0.669 51.368 52.037 0.001 0.000 0.817 667 A CB 0.905 19.883 19.000 -0.037 0.000 1.269 667 A HN 0.394 nan 8.150 nan 0.000 0.469 668 E N -0.073 120.020 120.200 -0.179 0.000 2.301 668 E HA 0.465 4.815 4.350 -0.001 0.000 0.275 668 E C -1.623 174.712 176.600 -0.442 0.000 1.030 668 E CA 0.219 56.467 56.400 -0.252 0.000 0.852 668 E CB 1.073 30.649 29.700 -0.207 0.000 1.060 668 E HN 0.576 nan 8.360 nan 0.000 0.401 669 Y N 0.418 120.328 120.300 -0.649 0.000 2.576 669 Y HA 0.225 4.775 4.550 -0.001 0.000 0.346 669 Y C -0.230 175.368 175.900 -0.503 0.000 1.018 669 Y CA -0.887 56.827 58.100 -0.642 0.000 1.050 669 Y CB 2.120 39.971 38.460 -1.015 0.000 1.280 669 Y HN 0.492 nan 8.280 nan 0.000 0.474 670 E N 0.474 120.667 120.200 -0.012 0.000 2.293 670 E HA 0.783 5.132 4.350 -0.001 0.000 0.270 670 E C -2.111 174.700 176.600 0.351 0.000 0.879 670 E CA -0.966 55.493 56.400 0.097 0.000 0.756 670 E CB 2.462 32.220 29.700 0.096 0.000 1.208 670 E HN 0.296 nan 8.360 nan 0.000 0.428 671 V N 2.517 122.624 119.914 0.321 0.000 2.789 671 V HA 0.423 4.542 4.120 -0.001 0.000 0.311 671 V C -1.464 174.718 176.094 0.146 0.000 1.073 671 V CA -0.795 61.756 62.300 0.419 0.000 0.921 671 V CB 1.463 33.568 31.823 0.469 0.000 1.009 671 V HN 0.679 nan 8.190 nan 0.000 0.426 672 Y N 2.013 122.542 120.300 0.382 0.000 2.391 672 Y HA 0.750 5.299 4.550 -0.001 0.000 0.341 672 Y C -0.286 175.733 175.900 0.199 0.000 0.965 672 Y CA -0.858 57.404 58.100 0.269 0.000 1.067 672 Y CB 2.427 41.004 38.460 0.195 0.000 1.199 672 Y HN 0.373 nan 8.280 nan 0.000 0.450 673 V N 4.360 124.445 119.914 0.286 0.000 2.577 673 V HA 0.517 4.637 4.120 -0.001 0.000 0.303 673 V C -0.868 175.355 176.094 0.214 0.000 1.042 673 V CA -0.896 61.532 62.300 0.214 0.000 0.872 673 V CB 1.730 33.624 31.823 0.119 0.000 0.998 673 V HN 0.498 nan 8.190 nan 0.000 0.423 674 V N 3.543 123.582 119.914 0.209 0.000 2.459 674 V HA 0.811 4.930 4.120 -0.001 0.000 0.295 674 V C 0.393 176.578 176.094 0.151 0.000 1.029 674 V CA -0.493 61.901 62.300 0.155 0.000 0.874 674 V CB 1.914 33.796 31.823 0.098 0.000 0.985 674 V HN 1.009 nan 8.190 nan 0.000 0.438 675 A N 3.997 126.863 122.820 0.077 0.000 2.276 675 A HA 0.732 5.052 4.320 -0.001 0.000 0.316 675 A C -0.278 177.193 177.584 -0.187 0.000 1.229 675 A CA -0.436 51.522 52.037 -0.131 0.000 0.851 675 A CB 0.679 19.648 19.000 -0.052 0.000 1.165 675 A HN 0.841 nan 8.150 nan 0.000 0.513 676 E N 2.127 122.120 120.200 -0.344 0.000 2.234 676 E HA 0.420 4.770 4.350 -0.001 0.000 0.266 676 E C -0.888 175.492 176.600 -0.366 0.000 0.877 676 E CA -0.650 55.559 56.400 -0.318 0.000 0.758 676 E CB 1.192 30.679 29.700 -0.355 0.000 1.170 676 E HN 0.874 nan 8.360 nan 0.000 0.415 677 N N 1.923 120.495 118.700 -0.212 0.000 3.100 677 N HA 0.045 4.785 4.740 -0.001 0.000 0.344 677 N C 0.694 176.141 175.510 -0.105 0.000 1.413 677 N CA -0.538 52.414 53.050 -0.162 0.000 0.752 677 N CB 0.268 38.693 38.487 -0.102 0.000 1.519 677 N HN 0.471 nan 8.380 nan 0.000 0.620 678 Q N -1.207 118.553 119.800 -0.066 0.000 2.135 678 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 678 Q C 1.011 176.993 176.000 -0.030 0.000 0.981 678 Q CA 1.605 57.385 55.803 -0.038 0.000 0.856 678 Q CB 0.043 28.766 28.738 -0.025 0.000 0.902 678 Q HN 0.499 nan 8.270 nan 0.000 0.425 679 Q N -0.930 118.853 119.800 -0.029 0.000 2.172 679 Q HA 0.133 4.472 4.340 -0.001 0.000 0.200 679 Q C 0.925 176.915 176.000 -0.017 0.000 0.964 679 Q CA 1.228 57.020 55.803 -0.019 0.000 0.855 679 Q CB 0.490 29.219 28.738 -0.015 0.000 0.918 679 Q HN 0.397 nan 8.270 nan 0.000 0.444 680 G N -0.375 108.409 108.800 -0.027 0.000 2.333 680 G HA2 0.222 4.181 3.960 -0.001 0.000 0.288 680 G HA3 0.222 4.181 3.960 -0.001 0.000 0.288 680 G C -1.642 173.237 174.900 -0.035 0.000 1.286 680 G CA -1.053 44.033 45.100 -0.022 0.000 0.865 680 G HN -0.026 nan 8.290 nan 0.000 0.506 681 K N 0.593 120.979 120.400 -0.023 0.000 2.159 681 K HA 0.614 4.934 4.320 -0.001 0.000 0.266 681 K C 0.693 177.290 176.600 -0.004 0.000 0.975 681 K CA -0.284 55.987 56.287 -0.026 0.000 0.865 681 K CB 1.784 34.275 32.500 -0.015 0.000 1.087 681 K HN 0.759 nan 8.250 nan 0.000 0.446 682 S N 1.942 117.640 115.700 -0.004 0.000 2.634 682 S HA 0.196 4.666 4.470 -0.001 0.000 0.261 682 S C 0.208 174.820 174.600 0.020 0.000 1.271 682 S CA -0.655 57.552 58.200 0.012 0.000 0.985 682 S CB 0.679 63.883 63.200 0.007 0.000 0.968 682 S HN 0.410 nan 8.310 nan 0.000 0.568 683 K N 0.247 120.658 120.400 0.018 0.000 2.180 683 K HA 0.440 4.759 4.320 -0.001 0.000 0.251 683 K C 0.134 176.775 176.600 0.069 0.000 1.014 683 K CA -0.103 56.202 56.287 0.030 0.000 0.913 683 K CB 0.482 32.994 32.500 0.020 0.000 1.008 683 K HN 0.783 nan 8.250 nan 0.000 0.490 684 A N 1.128 124.010 122.820 0.104 0.000 2.328 684 A HA 0.461 4.780 4.320 -0.001 0.000 0.284 684 A C -0.327 177.409 177.584 0.253 0.000 1.160 684 A CA -0.430 51.728 52.037 0.203 0.000 0.818 684 A CB 0.554 19.721 19.000 0.277 0.000 1.087 684 A HN 0.698 nan 8.150 nan 0.000 0.504 685 A N 3.208 126.169 122.820 0.234 0.000 2.331 685 A HA 0.631 4.950 4.320 -0.001 0.000 0.283 685 A C 0.048 177.774 177.584 0.237 0.000 1.142 685 A CA -0.508 51.657 52.037 0.213 0.000 0.812 685 A CB 0.052 19.123 19.000 0.118 0.000 1.074 685 A HN 1.150 nan 8.150 nan 0.000 0.497 686 H N 0.541 119.608 119.070 -0.006 0.000 2.524 686 H HA 0.748 5.303 4.556 -0.001 0.000 0.353 686 H C -2.173 173.150 175.328 -0.008 0.000 1.136 686 H CA -1.681 54.209 56.048 -0.264 0.000 1.193 686 H CB 1.365 30.826 29.762 -0.500 0.000 1.558 686 H HN 0.449 nan 8.280 nan 0.000 0.515 687 F N 2.854 122.642 119.950 -0.271 0.000 2.557 687 F HA 0.492 5.019 4.527 -0.001 0.000 0.316 687 F C -1.788 174.004 175.800 -0.013 0.000 1.141 687 F CA -0.723 57.182 58.000 -0.157 0.000 0.922 687 F CB 1.591 40.558 39.000 -0.055 0.000 1.194 687 F HN 0.418 nan 8.300 nan 0.000 0.443 688 V N 7.367 126.976 119.914 -0.508 0.000 2.604 688 V HA 0.656 4.775 4.120 -0.001 0.000 0.305 688 V C -0.721 175.117 176.094 -0.427 0.000 1.043 688 V CA -0.720 61.377 62.300 -0.338 0.000 0.888 688 V CB 1.532 33.228 31.823 -0.212 0.000 0.995 688 V HN 0.676 nan 8.190 nan 0.000 0.429 689 F N 1.855 121.575 119.950 -0.383 0.000 2.745 689 F HA 0.819 5.345 4.527 -0.001 0.000 0.316 689 F C -0.831 174.918 175.800 -0.084 0.000 1.155 689 F CA -1.371 56.454 58.000 -0.292 0.000 0.937 689 F CB 1.955 40.765 39.000 -0.316 0.000 1.361 689 F HN 0.392 nan 8.300 nan 0.000 0.472 690 R N 1.575 122.133 120.500 0.097 0.000 2.476 690 R HA 0.469 4.808 4.340 -0.001 0.000 0.305 690 R C -0.352 176.070 176.300 0.202 0.000 0.965 690 R CA -0.327 55.798 56.100 0.042 0.000 0.867 690 R CB 1.698 32.010 30.300 0.020 0.000 1.176 690 R HN 1.066 nan 8.270 nan 0.000 0.447 691 T N 0.937 115.602 114.554 0.186 0.000 2.681 691 T HA 0.685 5.034 4.350 -0.001 0.000 0.333 691 T C 0.383 175.135 174.700 0.087 0.000 1.049 691 T CA 0.057 62.244 62.100 0.145 0.000 1.002 691 T CB 1.093 69.984 68.868 0.039 0.000 1.161 691 T HN 0.742 nan 8.240 nan 0.000 0.519 692 A N 0.000 122.834 122.820 0.023 0.000 2.254 692 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 692 A CA 0.000 nan 52.037 nan 0.000 0.836 692 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 692 A HN 0.000 nan 8.150 nan 0.000 0.486