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 1o7n_1_B DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.256 176.300 -0.073 0.000 1.140 502 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 502 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 503 I N 3.873 124.377 120.570 -0.111 0.000 2.752 503 I HA -0.006 4.164 4.170 -0.000 0.000 0.289 503 I C -0.051 176.031 176.117 -0.059 0.000 1.197 503 I CA 0.393 61.639 61.300 -0.089 0.000 1.432 503 I CB -0.121 37.812 38.000 -0.112 0.000 1.359 503 I HN 0.348 nan 8.210 nan 0.000 0.571 504 N N 7.623 126.298 118.700 -0.041 0.000 2.483 504 N HA 0.230 4.969 4.740 -0.000 0.000 0.267 504 N C 0.415 175.912 175.510 -0.022 0.000 0.998 504 N CA -0.632 52.401 53.050 -0.028 0.000 0.918 504 N CB 1.375 39.849 38.487 -0.021 0.000 1.215 504 N HN 0.658 nan 8.380 nan 0.000 0.500 505 I N 0.689 121.248 120.570 -0.019 0.000 3.176 505 I HA -0.004 4.165 4.170 -0.000 0.000 0.275 505 I C 1.498 177.612 176.117 -0.005 0.000 1.298 505 I CA 0.648 61.941 61.300 -0.011 0.000 1.445 505 I CB 0.177 38.173 38.000 -0.007 0.000 1.075 505 I HN 0.383 nan 8.210 nan 0.000 0.482 506 Q N 1.643 121.440 119.800 -0.006 0.000 2.172 506 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 506 Q C 1.950 177.949 176.000 -0.003 0.000 0.964 506 Q CA 1.649 57.450 55.803 -0.003 0.000 0.855 506 Q CB 0.107 28.843 28.738 -0.003 0.000 0.918 506 Q HN 0.658 nan 8.270 nan 0.000 0.444 507 E N -0.339 119.857 120.200 -0.006 0.000 2.075 507 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 507 E C 0.002 176.599 176.600 -0.005 0.000 0.969 507 E CA 0.454 56.851 56.400 -0.005 0.000 0.815 507 E CB 0.255 29.951 29.700 -0.007 0.000 0.776 507 E HN 0.122 nan 8.360 nan 0.000 0.457 508 D N 1.318 121.714 120.400 -0.008 0.000 2.517 508 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 508 D C 0.587 176.886 176.300 -0.002 0.000 1.158 508 D CA 0.064 54.060 54.000 -0.006 0.000 0.992 508 D CB 0.518 41.310 40.800 -0.013 0.000 1.058 508 D HN -0.060 nan 8.370 nan 0.000 0.516 509 K N 1.390 121.791 120.400 0.001 0.000 2.209 509 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 509 K C 1.577 178.182 176.600 0.009 0.000 1.048 509 K CA 0.585 56.875 56.287 0.005 0.000 0.940 509 K CB 0.252 32.755 32.500 0.005 0.000 0.729 509 K HN 0.462 nan 8.250 nan 0.000 0.451 510 L N 0.939 122.167 121.223 0.009 0.000 2.591 510 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 510 L C 0.367 177.249 176.870 0.019 0.000 1.133 510 L CA -0.167 54.681 54.840 0.014 0.000 0.880 510 L CB 0.213 42.279 42.059 0.012 0.000 1.033 510 L HN -0.234 nan 8.230 nan 0.000 0.450 511 V N 0.398 120.321 119.914 0.014 0.000 2.465 511 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 511 V C 0.666 176.776 176.094 0.026 0.000 1.045 511 V CA -0.593 61.718 62.300 0.018 0.000 0.938 511 V CB 1.471 33.294 31.823 0.001 0.000 0.986 511 V HN 0.331 nan 8.190 nan 0.000 0.467 512 S N 4.190 119.917 115.700 0.046 0.000 2.603 512 S HA 0.493 4.963 4.470 -0.000 0.000 0.268 512 S C 1.308 175.940 174.600 0.054 0.000 1.317 512 S CA 0.026 58.262 58.200 0.061 0.000 1.012 512 S CB 1.592 64.850 63.200 0.097 0.000 0.926 512 S HN 1.029 nan 8.310 nan 0.000 0.539 513 A N 1.300 124.153 122.820 0.055 0.000 1.908 513 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 513 A C 2.177 179.791 177.584 0.050 0.000 1.181 513 A CA 1.796 53.856 52.037 0.039 0.000 0.627 513 A CB -1.592 17.430 19.000 0.037 0.000 0.818 513 A HN 1.075 nan 8.150 nan 0.000 0.445 514 H N -0.102 118.971 119.070 0.004 0.000 2.319 514 H HA -0.164 4.391 4.556 -0.000 0.000 0.299 514 H C 1.427 176.770 175.328 0.025 0.000 1.092 514 H CA 2.056 58.108 56.048 0.006 0.000 1.302 514 H CB -0.093 29.676 29.762 0.011 0.000 1.373 514 H HN 0.400 nan 8.280 nan 0.000 0.497 515 D N 0.416 120.835 120.400 0.033 0.000 2.117 515 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 515 D C 2.264 178.525 176.300 -0.066 0.000 0.987 515 D CA 1.213 55.207 54.000 -0.009 0.000 0.829 515 D CB -0.513 40.330 40.800 0.071 0.000 0.961 515 D HN 0.486 nan 8.370 nan 0.000 0.460 516 A N 0.902 123.687 122.820 -0.057 0.000 1.933 516 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 516 A C 2.048 179.564 177.584 -0.114 0.000 1.175 516 A CA 1.455 53.442 52.037 -0.083 0.000 0.628 516 A CB -0.508 18.454 19.000 -0.063 0.000 0.814 516 A HN 0.215 nan 8.150 nan 0.000 0.444 517 E N -0.304 119.818 120.200 -0.131 0.000 2.077 517 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 517 E C 1.919 178.406 176.600 -0.187 0.000 0.989 517 E CA 1.187 57.493 56.400 -0.156 0.000 0.800 517 E CB -0.105 29.499 29.700 -0.161 0.000 0.746 517 E HN 0.540 nan 8.360 nan 0.000 0.452 518 E N 0.589 120.668 120.200 -0.202 0.000 2.106 518 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 518 E C 2.163 178.791 176.600 0.046 0.000 0.984 518 E CA 0.479 56.817 56.400 -0.103 0.000 0.806 518 E CB -0.080 29.610 29.700 -0.018 0.000 0.750 518 E HN 0.269 nan 8.360 nan 0.000 0.458 519 I N 1.085 121.661 120.570 0.010 0.000 2.127 519 I HA -0.265 3.904 4.170 -0.000 0.000 0.241 519 I C 2.490 178.582 176.117 -0.040 0.000 1.075 519 I CA 0.877 62.160 61.300 -0.028 0.000 1.334 519 I CB -0.926 36.897 38.000 -0.294 0.000 1.040 519 I HN 0.157 nan 8.210 nan 0.000 0.405 520 L N 1.712 122.865 121.223 -0.117 0.000 2.079 520 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 520 L C 2.829 179.659 176.870 -0.067 0.000 1.081 520 L CA 1.925 56.713 54.840 -0.087 0.000 0.752 520 L CB -0.837 41.158 42.059 -0.106 0.000 0.896 520 L HN 0.305 nan 8.230 nan 0.000 0.433 521 R N -1.745 118.637 120.500 -0.198 0.000 2.115 521 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 521 R C 1.811 177.885 176.300 -0.376 0.000 1.111 521 R CA 1.949 57.814 56.100 -0.392 0.000 0.976 521 R CB -0.668 29.233 30.300 -0.666 0.000 0.870 521 R HN 0.344 nan 8.270 nan 0.000 0.445 522 F N -0.672 119.370 119.950 0.153 0.000 2.530 522 F HA 0.227 4.753 4.527 -0.000 0.000 0.292 522 F C 1.431 177.385 175.800 0.255 0.000 1.109 522 F CA -0.059 58.063 58.000 0.203 0.000 1.450 522 F CB -0.129 39.001 39.000 0.217 0.000 1.114 522 F HN -0.135 nan 8.300 nan 0.000 0.560 523 F N 0.350 120.402 119.950 0.170 0.000 2.407 523 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 523 F C 0.730 176.580 175.800 0.083 0.000 1.097 523 F CA 0.365 58.432 58.000 0.113 0.000 1.422 523 F CB -0.883 38.158 39.000 0.069 0.000 1.067 523 F HN -0.177 nan 8.300 nan 0.000 0.539 524 N N -1.238 117.594 118.700 0.219 0.000 2.456 524 N HA 0.256 4.996 4.740 -0.000 0.000 0.296 524 N C -0.528 175.045 175.510 0.106 0.000 1.102 524 N CA -0.112 53.014 53.050 0.125 0.000 0.924 524 N CB 1.185 39.715 38.487 0.071 0.000 1.186 524 N HN 0.127 nan 8.380 nan 0.000 0.492 525 C N 2.553 121.908 119.300 0.091 0.000 3.348 525 C HA -0.209 4.250 4.460 -0.000 0.000 0.289 525 C C -0.429 174.627 174.990 0.110 0.000 1.167 525 C CA -0.004 59.061 59.018 0.079 0.000 2.406 525 C CB -2.714 25.051 27.740 0.043 0.000 1.487 525 C HN 0.870 nan 8.230 nan 0.000 0.520 526 H N 2.496 121.586 119.070 0.033 0.000 2.580 526 H HA 0.572 5.128 4.556 -0.000 0.000 0.322 526 H C 0.018 175.362 175.328 0.026 0.000 1.082 526 H CA 0.929 56.997 56.048 0.033 0.000 1.383 526 H CB 0.826 30.592 29.762 0.007 0.000 1.450 526 H HN 0.660 nan 8.280 nan 0.000 0.505 527 D N 2.982 123.142 120.400 -0.399 0.000 2.440 527 D HA 0.126 4.766 4.640 -0.000 0.000 0.252 527 D C 0.270 176.362 176.300 -0.346 0.000 1.180 527 D CA -0.379 53.483 54.000 -0.230 0.000 0.894 527 D CB 1.085 41.808 40.800 -0.128 0.000 1.111 527 D HN 0.607 nan 8.370 nan 0.000 0.544 528 S N 2.038 117.636 115.700 -0.170 0.000 2.383 528 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 528 S C 2.011 176.573 174.600 -0.063 0.000 1.030 528 S CA 1.313 59.474 58.200 -0.064 0.000 1.002 528 S CB -0.010 63.228 63.200 0.063 0.000 0.829 528 S HN 0.665 nan 8.310 nan 0.000 0.467 529 A N 1.220 124.008 122.820 -0.054 0.000 1.933 529 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 529 A C 2.116 179.668 177.584 -0.054 0.000 1.175 529 A CA 1.291 53.303 52.037 -0.040 0.000 0.628 529 A CB -0.647 18.335 19.000 -0.029 0.000 0.814 529 A HN 0.404 nan 8.150 nan 0.000 0.444 530 L N -0.552 120.625 121.223 -0.077 0.000 2.056 530 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 530 L C 2.509 179.334 176.870 -0.074 0.000 1.078 530 L CA 2.201 56.999 54.840 -0.070 0.000 0.749 530 L CB -0.585 41.432 42.059 -0.070 0.000 0.901 530 L HN 0.493 nan 8.230 nan 0.000 0.433 531 Q N -0.707 119.032 119.800 -0.100 0.000 2.096 531 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 531 Q C 2.241 178.216 176.000 -0.042 0.000 0.982 531 Q CA 1.999 57.764 55.803 -0.063 0.000 0.850 531 Q CB 0.021 28.736 28.738 -0.039 0.000 0.901 531 Q HN 0.573 nan 8.270 nan 0.000 0.422 532 Q N 0.314 120.091 119.800 -0.037 0.000 2.079 532 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 532 Q C 1.791 177.765 176.000 -0.045 0.000 0.974 532 Q CA 1.649 57.435 55.803 -0.029 0.000 0.840 532 Q CB -0.050 28.677 28.738 -0.019 0.000 0.898 532 Q HN 0.454 nan 8.270 nan 0.000 0.430 533 E N -0.489 119.679 120.200 -0.055 0.000 2.077 533 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 533 E C 1.700 178.232 176.600 -0.112 0.000 0.989 533 E CA 1.069 57.426 56.400 -0.071 0.000 0.800 533 E CB -0.120 29.541 29.700 -0.065 0.000 0.746 533 E HN 0.373 nan 8.360 nan 0.000 0.452 534 A N 0.193 122.943 122.820 -0.117 0.000 1.930 534 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 534 A C 2.367 179.861 177.584 -0.149 0.000 1.175 534 A CA 1.843 53.776 52.037 -0.173 0.000 0.627 534 A CB -0.832 18.097 19.000 -0.119 0.000 0.815 534 A HN 0.337 nan 8.150 nan 0.000 0.443 535 T N -0.290 114.213 114.554 -0.085 0.000 2.746 535 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 535 T C 2.031 176.698 174.700 -0.055 0.000 1.039 535 T CA 1.946 64.014 62.100 -0.054 0.000 1.142 535 T CB -0.493 68.359 68.868 -0.027 0.000 0.866 535 T HN 0.541 nan 8.240 nan 0.000 0.444 536 T N 2.415 116.934 114.554 -0.059 0.000 2.708 536 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 536 T C 1.894 176.558 174.700 -0.059 0.000 1.037 536 T CA 0.930 63.004 62.100 -0.043 0.000 1.146 536 T CB -0.493 68.353 68.868 -0.036 0.000 0.865 536 T HN 0.115 nan 8.240 nan 0.000 0.435 537 L N 1.056 122.199 121.223 -0.133 0.000 2.012 537 L HA -0.004 4.335 4.340 -0.000 0.000 0.210 537 L C 2.142 178.907 176.870 -0.176 0.000 1.073 537 L CA 1.693 56.404 54.840 -0.215 0.000 0.748 537 L CB -0.777 41.011 42.059 -0.451 0.000 0.891 537 L HN 0.268 nan 8.230 nan 0.000 0.431 538 L N -1.481 119.643 121.223 -0.166 0.000 2.141 538 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 538 L C 2.287 179.184 176.870 0.044 0.000 1.094 538 L CA 1.410 56.233 54.840 -0.028 0.000 0.763 538 L CB -0.911 41.144 42.059 -0.008 0.000 0.908 538 L HN 0.275 nan 8.230 nan 0.000 0.437 539 T N -0.907 113.658 114.554 0.019 0.000 2.821 539 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 539 T C 1.915 176.666 174.700 0.084 0.000 1.046 539 T CA 1.183 63.306 62.100 0.039 0.000 1.139 539 T CB -0.065 68.814 68.868 0.018 0.000 0.871 539 T HN 0.378 nan 8.240 nan 0.000 0.454 540 Q N 0.466 120.318 119.800 0.087 0.000 2.079 540 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 540 Q C 2.425 178.525 176.000 0.166 0.000 0.974 540 Q CA 1.040 56.916 55.803 0.122 0.000 0.840 540 Q CB -0.104 28.691 28.738 0.096 0.000 0.898 540 Q HN 0.580 nan 8.270 nan 0.000 0.430 541 E N 0.668 120.991 120.200 0.205 0.000 2.058 541 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 541 E C 1.877 178.611 176.600 0.223 0.000 0.997 541 E CA 1.137 57.732 56.400 0.326 0.000 0.801 541 E CB -0.054 29.921 29.700 0.458 0.000 0.746 541 E HN 0.330 nan 8.360 nan 0.000 0.450 542 A N 0.262 123.174 122.820 0.154 0.000 1.972 542 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 542 A C 1.986 179.612 177.584 0.070 0.000 1.169 542 A CA 1.722 53.803 52.037 0.075 0.000 0.635 542 A CB -0.847 18.180 19.000 0.045 0.000 0.810 542 A HN 0.555 nan 8.150 nan 0.000 0.446 543 H N -0.588 118.471 119.070 -0.019 0.000 2.326 543 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 543 H C 1.947 177.240 175.328 -0.058 0.000 1.081 543 H CA 1.248 57.270 56.048 -0.043 0.000 1.334 543 H CB -0.069 29.676 29.762 -0.028 0.000 1.385 543 H HN 0.402 nan 8.280 nan 0.000 0.504 544 L N 0.418 121.671 121.223 0.051 0.000 2.042 544 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 544 L C 2.577 179.368 176.870 -0.131 0.000 1.076 544 L CA 0.961 55.775 54.840 -0.043 0.000 0.749 544 L CB -0.305 41.798 42.059 0.073 0.000 0.893 544 L HN 0.366 nan 8.230 nan 0.000 0.432 545 L N -0.755 120.370 121.223 -0.163 0.000 2.056 545 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 545 L C 2.179 178.840 176.870 -0.349 0.000 1.078 545 L CA 0.995 55.617 54.840 -0.363 0.000 0.749 545 L CB -0.576 41.255 42.059 -0.379 0.000 0.901 545 L HN 0.249 nan 8.230 nan 0.000 0.433 546 D N 0.396 120.705 120.400 -0.152 0.000 2.178 546 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 546 D C 1.928 178.209 176.300 -0.031 0.000 0.980 546 D CA 1.277 55.245 54.000 -0.054 0.000 0.842 546 D CB -0.027 40.773 40.800 0.000 0.000 0.948 546 D HN 0.511 nan 8.370 nan 0.000 0.472 547 I N -2.050 118.486 120.570 -0.057 0.000 3.735 547 I HA 0.115 4.284 4.170 -0.000 0.000 0.310 547 I C -0.270 175.736 176.117 -0.186 0.000 1.270 547 I CA 0.036 61.301 61.300 -0.057 0.000 1.207 547 I CB -0.265 37.728 38.000 -0.012 0.000 1.013 547 I HN -0.170 nan 8.210 nan 0.000 0.452 548 Q N 0.692 120.244 119.800 -0.413 0.000 2.487 548 Q HA -0.190 4.150 4.340 -0.000 0.000 0.279 548 Q C 0.501 176.072 176.000 -0.716 0.000 1.228 548 Q CA 0.498 55.792 55.803 -0.848 0.000 0.873 548 Q CB -1.648 26.837 28.738 -0.423 0.000 1.260 548 Q HN 0.793 nan 8.270 nan 0.000 0.471 549 A N -0.070 122.464 122.820 -0.477 0.000 3.118 549 A HA 0.307 4.627 4.320 -0.000 0.000 0.256 549 A C 0.465 177.989 177.584 -0.100 0.000 1.667 549 A CA -0.289 51.618 52.037 -0.215 0.000 1.338 549 A CB -0.523 18.403 19.000 -0.123 0.000 1.127 549 A HN 0.480 nan 8.150 nan 0.000 0.634 550 Y N -0.029 120.297 120.300 0.042 0.000 2.293 550 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 550 Y C 2.600 178.605 175.900 0.176 0.000 1.137 550 Y CA 1.475 59.642 58.100 0.113 0.000 1.202 550 Y CB -0.074 38.441 38.460 0.092 0.000 0.990 550 Y HN 0.460 nan 8.280 nan 0.000 0.537 551 R N -0.004 120.638 120.500 0.238 0.000 2.075 551 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 551 R C 2.568 178.952 176.300 0.141 0.000 1.126 551 R CA 1.057 57.251 56.100 0.158 0.000 0.963 551 R CB -0.581 29.781 30.300 0.103 0.000 0.858 551 R HN 0.320 nan 8.270 nan 0.000 0.435 552 A N 0.496 123.389 122.820 0.122 0.000 1.933 552 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 552 A C 1.866 179.560 177.584 0.183 0.000 1.175 552 A CA 1.221 53.321 52.037 0.106 0.000 0.628 552 A CB -0.790 18.231 19.000 0.034 0.000 0.814 552 A HN 0.610 nan 8.150 nan 0.000 0.444 553 W N 0.223 121.531 121.300 0.014 0.000 2.355 553 W HA -0.153 4.506 4.660 -0.000 0.000 0.309 553 W C 1.600 178.124 176.519 0.007 0.000 1.206 553 W CA 1.680 59.035 57.345 0.017 0.000 1.284 553 W CB -0.449 28.996 29.460 -0.024 0.000 1.145 553 W HN 0.247 nan 8.180 nan 0.000 0.502 554 L N 1.199 122.393 121.223 -0.048 0.000 2.042 554 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 554 L C 2.310 179.142 176.870 -0.064 0.000 1.076 554 L CA 2.253 56.918 54.840 -0.291 0.000 0.749 554 L CB -1.285 40.670 42.059 -0.174 0.000 0.893 554 L HN 0.126 nan 8.230 nan 0.000 0.432 555 E N -2.247 117.981 120.200 0.046 0.000 2.107 555 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 555 E C 1.907 178.546 176.600 0.065 0.000 0.982 555 E CA 0.915 57.362 56.400 0.079 0.000 0.809 555 E CB -0.074 29.681 29.700 0.092 0.000 0.756 555 E HN 0.548 nan 8.360 nan 0.000 0.459 556 H N -1.470 117.584 119.070 -0.028 0.000 2.582 556 H HA 0.126 4.682 4.556 -0.000 0.000 0.269 556 H C 1.039 176.359 175.328 -0.013 0.000 0.962 556 H CA 0.686 56.729 56.048 -0.009 0.000 1.230 556 H CB 0.607 30.382 29.762 0.021 0.000 1.445 556 H HN 0.192 nan 8.280 nan 0.000 0.528 557 C N 0.808 120.050 119.300 -0.096 0.000 3.580 557 C HA 0.356 4.816 4.460 -0.000 0.000 0.337 557 C C 0.269 175.043 174.990 -0.360 0.000 1.412 557 C CA -0.375 58.569 59.018 -0.124 0.000 1.797 557 C CB 0.569 28.276 27.740 -0.054 0.000 2.470 557 C HN 0.056 nan 8.230 nan 0.000 0.691 558 V N 1.685 121.340 119.914 -0.431 0.000 2.409 558 V HA 0.680 4.800 4.120 -0.000 0.000 0.291 558 V C 0.612 176.607 176.094 -0.165 0.000 1.020 558 V CA -0.143 61.889 62.300 -0.446 0.000 0.848 558 V CB 1.206 32.606 31.823 -0.706 0.000 0.990 558 V HN 0.421 nan 8.190 nan 0.000 0.430 559 G N 2.257 110.943 108.800 -0.190 0.000 2.503 559 G HA2 0.356 4.315 3.960 -0.000 0.000 0.257 559 G HA3 0.356 4.315 3.960 -0.000 0.000 0.257 559 G C 1.138 175.954 174.900 -0.140 0.000 1.214 559 G CA 0.328 45.332 45.100 -0.160 0.000 0.839 559 G HN 0.954 nan 8.290 nan 0.000 0.559 560 S N 0.134 115.657 115.700 -0.296 0.000 2.419 560 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 560 S C 1.557 176.073 174.600 -0.139 0.000 1.019 560 S CA 1.677 59.645 58.200 -0.387 0.000 0.982 560 S CB -0.101 62.870 63.200 -0.381 0.000 0.789 560 S HN 0.746 nan 8.310 nan 0.000 0.490 561 E N 1.428 121.570 120.200 -0.097 0.000 2.437 561 E HA 0.223 4.573 4.350 -0.000 0.000 0.189 561 E C 0.435 177.022 176.600 -0.023 0.000 1.054 561 E CA -0.339 56.031 56.400 -0.050 0.000 0.874 561 E CB -0.476 29.189 29.700 -0.057 0.000 1.011 561 E HN 0.385 nan 8.360 nan 0.000 0.474 562 V N 1.615 121.523 119.914 -0.010 0.000 2.788 562 V HA -0.091 4.029 4.120 -0.000 0.000 0.307 562 V C -0.106 176.008 176.094 0.034 0.000 1.069 562 V CA 0.567 62.860 62.300 -0.012 0.000 1.173 562 V CB 0.930 32.735 31.823 -0.030 0.000 0.925 562 V HN 0.437 nan 8.190 nan 0.000 0.492 563 Q N 5.539 125.362 119.800 0.037 0.000 2.341 563 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 563 Q C -1.772 174.302 176.000 0.123 0.000 1.013 563 Q CA -0.687 55.166 55.803 0.084 0.000 0.798 563 Q CB 1.372 30.149 28.738 0.066 0.000 1.253 563 Q HN 0.850 nan 8.270 nan 0.000 0.457 564 Y N 3.727 124.046 120.300 0.033 0.000 2.402 564 Y HA 0.319 4.869 4.550 -0.000 0.000 0.332 564 Y C -1.177 174.784 175.900 0.102 0.000 0.960 564 Y CA -0.355 57.765 58.100 0.033 0.000 1.228 564 Y CB 1.307 39.762 38.460 -0.008 0.000 1.120 564 Y HN 0.629 nan 8.280 nan 0.000 0.491 565 Q N 5.398 125.133 119.800 -0.109 0.000 2.321 565 Q HA 0.694 5.034 4.340 -0.000 0.000 0.270 565 Q C -2.142 173.808 176.000 -0.083 0.000 1.032 565 Q CA -0.852 54.981 55.803 0.050 0.000 0.784 565 Q CB 1.948 30.805 28.738 0.198 0.000 1.264 565 Q HN 0.585 nan 8.270 nan 0.000 0.448 566 V N 6.112 126.051 119.914 0.043 0.000 2.483 566 V HA 0.463 4.583 4.120 -0.000 0.000 0.297 566 V C -0.147 175.981 176.094 0.057 0.000 1.027 566 V CA -0.643 61.658 62.300 0.001 0.000 0.855 566 V CB 1.396 33.322 31.823 0.172 0.000 0.995 566 V HN 0.769 nan 8.190 nan 0.000 0.424 567 I N 1.355 121.916 120.570 -0.016 0.000 2.707 567 I HA 0.839 5.009 4.170 -0.000 0.000 0.309 567 I C -0.109 176.061 176.117 0.089 0.000 1.001 567 I CA -0.337 61.002 61.300 0.065 0.000 1.129 567 I CB 2.269 40.339 38.000 0.118 0.000 1.308 567 I HN 0.508 nan 8.210 nan 0.000 0.466 568 S N 3.439 119.197 115.700 0.096 0.000 2.640 568 S HA 0.428 4.898 4.470 -0.000 0.000 0.320 568 S C -0.527 174.129 174.600 0.092 0.000 1.097 568 S CA -0.768 57.496 58.200 0.107 0.000 1.092 568 S CB 0.598 63.854 63.200 0.093 0.000 0.988 568 S HN 0.741 nan 8.310 nan 0.000 0.470 569 R N 3.435 123.991 120.500 0.093 0.000 2.254 569 R HA 0.269 4.609 4.340 -0.000 0.000 0.318 569 R C 0.011 176.356 176.300 0.075 0.000 1.031 569 R CA -0.436 55.715 56.100 0.085 0.000 0.905 569 R CB 0.681 31.032 30.300 0.086 0.000 1.050 569 R HN 0.726 nan 8.270 nan 0.000 0.456 570 E N 3.323 123.568 120.200 0.075 0.000 2.413 570 E HA -0.026 4.323 4.350 -0.000 0.000 0.263 570 E C -0.613 176.021 176.600 0.056 0.000 1.015 570 E CA -0.494 55.946 56.400 0.067 0.000 0.916 570 E CB 0.583 30.333 29.700 0.083 0.000 0.947 570 E HN 0.302 nan 8.360 nan 0.000 0.440 571 L N 5.488 126.734 121.223 0.038 0.000 2.433 571 L HA 0.187 4.526 4.340 -0.000 0.000 0.275 571 L C 0.346 177.224 176.870 0.014 0.000 1.128 571 L CA 0.822 55.677 54.840 0.026 0.000 0.875 571 L CB 0.058 42.125 42.059 0.014 0.000 1.171 571 L HN 0.537 nan 8.230 nan 0.000 0.463 572 R N 2.199 122.711 120.500 0.021 0.000 2.888 572 R HA 0.754 5.094 4.340 -0.000 0.000 0.266 572 R C -0.617 175.688 176.300 0.009 0.000 1.020 572 R CA -1.058 55.049 56.100 0.012 0.000 0.963 572 R CB 1.590 31.919 30.300 0.048 0.000 1.197 572 R HN 0.593 nan 8.270 nan 0.000 0.481 573 A N 0.676 123.495 122.820 -0.001 0.000 2.462 573 A HA 0.381 4.701 4.320 -0.000 0.000 0.243 573 A C 1.214 178.806 177.584 0.014 0.000 1.076 573 A CA 0.518 52.556 52.037 0.001 0.000 0.773 573 A CB 0.374 19.370 19.000 -0.006 0.000 1.010 573 A HN 0.873 nan 8.150 nan 0.000 0.493 574 A N 1.592 124.420 122.820 0.012 0.000 2.019 574 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 574 A C 2.088 179.682 177.584 0.018 0.000 1.164 574 A CA 2.092 54.139 52.037 0.017 0.000 0.644 574 A CB -0.653 18.355 19.000 0.013 0.000 0.805 574 A HN 1.674 nan 8.150 nan 0.000 0.449 575 S N -0.649 115.060 115.700 0.015 0.000 2.605 575 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 575 S C 0.336 174.949 174.600 0.021 0.000 0.958 575 S CA 0.155 58.365 58.200 0.016 0.000 0.919 575 S CB -0.190 63.016 63.200 0.011 0.000 0.780 575 S HN 0.448 nan 8.310 nan 0.000 0.507 576 E N 1.921 122.137 120.200 0.027 0.000 2.376 576 E HA 0.243 4.593 4.350 -0.000 0.000 0.266 576 E C 0.626 177.256 176.600 0.050 0.000 1.009 576 E CA 0.235 56.660 56.400 0.041 0.000 0.902 576 E CB 0.437 30.169 29.700 0.052 0.000 0.972 576 E HN 0.380 nan 8.360 nan 0.000 0.439 577 R N 3.160 123.692 120.500 0.053 0.000 2.539 577 R HA 0.251 4.591 4.340 -0.000 0.000 0.342 577 R C 1.298 177.631 176.300 0.054 0.000 0.941 577 R CA -0.075 56.054 56.100 0.048 0.000 1.146 577 R CB 0.496 30.816 30.300 0.033 0.000 1.541 577 R HN 0.362 nan 8.270 nan 0.000 0.525 578 R N -0.644 119.902 120.500 0.077 0.000 2.142 578 R HA 0.120 4.460 4.340 -0.000 0.000 0.204 578 R C -0.015 176.350 176.300 0.108 0.000 1.059 578 R CA 0.259 56.407 56.100 0.079 0.000 1.055 578 R CB 0.209 30.555 30.300 0.076 0.000 0.976 578 R HN -0.056 nan 8.270 nan 0.000 0.483 579 Y N 2.517 122.822 120.300 0.008 0.000 2.587 579 Y HA -0.004 4.545 4.550 -0.000 0.000 0.344 579 Y C 0.296 176.202 175.900 0.010 0.000 1.061 579 Y CA 0.526 58.631 58.100 0.009 0.000 1.370 579 Y CB 0.421 38.887 38.460 0.010 0.000 1.163 579 Y HN -0.177 nan 8.280 nan 0.000 0.527 580 K N 5.189 125.419 120.400 -0.282 0.000 2.478 580 K HA 0.169 4.489 4.320 -0.000 0.000 0.205 580 K C -0.812 175.642 176.600 -0.242 0.000 1.033 580 K CA -0.310 55.867 56.287 -0.183 0.000 1.091 580 K CB 0.378 32.821 32.500 -0.096 0.000 0.844 580 K HN 0.405 nan 8.250 nan 0.000 0.507 581 L N 1.337 122.283 121.223 -0.462 0.000 2.466 581 L HA 0.099 4.439 4.340 -0.000 0.000 0.257 581 L C 0.177 176.976 176.870 -0.119 0.000 1.189 581 L CA -0.077 54.579 54.840 -0.307 0.000 0.813 581 L CB 0.041 41.847 42.059 -0.422 0.000 1.118 581 L HN 0.180 nan 8.230 nan 0.000 0.471 582 N N 1.131 119.797 118.700 -0.056 0.000 1.923 582 N HA -0.151 4.589 4.740 -0.000 0.000 0.305 582 N C 0.512 176.044 175.510 0.038 0.000 1.339 582 N CA 0.404 53.453 53.050 -0.001 0.000 0.825 582 N CB 0.207 38.701 38.487 0.012 0.000 1.095 582 N HN 0.558 nan 8.380 nan 0.000 0.498 583 E N 1.159 121.385 120.200 0.044 0.000 2.216 583 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 583 E C 0.166 176.812 176.600 0.077 0.000 0.988 583 E CA 0.462 56.904 56.400 0.070 0.000 0.834 583 E CB 0.316 30.053 29.700 0.062 0.000 0.772 583 E HN 0.657 nan 8.360 nan 0.000 0.479 584 A N 0.403 123.265 122.820 0.070 0.000 2.593 584 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 584 A C -1.153 176.471 177.584 0.067 0.000 1.126 584 A CA -0.917 51.166 52.037 0.077 0.000 0.695 584 A CB 1.179 20.237 19.000 0.097 0.000 1.290 584 A HN 0.088 nan 8.150 nan 0.000 0.414 585 M N -0.284 119.356 119.600 0.067 0.000 2.690 585 M HA 0.638 5.118 4.480 -0.000 0.000 0.302 585 M C -1.233 175.105 176.300 0.062 0.000 1.234 585 M CA -0.740 54.593 55.300 0.055 0.000 0.853 585 M CB 1.120 33.744 32.600 0.039 0.000 1.748 585 M HN 0.307 nan 8.290 nan 0.000 0.469 586 N N 0.880 119.612 118.700 0.053 0.000 2.485 586 N HA 0.320 5.060 4.740 -0.000 0.000 0.243 586 N C 0.510 176.035 175.510 0.025 0.000 0.987 586 N CA -0.241 52.848 53.050 0.065 0.000 0.940 586 N CB 1.737 40.271 38.487 0.078 0.000 1.122 586 N HN 0.651 nan 8.380 nan 0.000 0.509 587 V N 2.246 122.174 119.914 0.023 0.000 2.358 587 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 587 V C -0.012 175.958 176.094 -0.205 0.000 1.047 587 V CA 1.524 63.775 62.300 -0.081 0.000 1.035 587 V CB -0.416 31.384 31.823 -0.037 0.000 0.658 587 V HN 0.543 nan 8.190 nan 0.000 0.452 588 Y N -0.809 119.527 120.300 0.059 0.000 2.477 588 Y HA 0.607 5.157 4.550 -0.000 0.000 0.347 588 Y C 0.025 175.996 175.900 0.117 0.000 0.981 588 Y CA -0.945 57.229 58.100 0.123 0.000 1.033 588 Y CB 1.676 40.289 38.460 0.254 0.000 1.245 588 Y HN -0.014 nan 8.280 nan 0.000 0.455 589 N N 2.072 120.949 118.700 0.296 0.000 2.884 589 N HA 0.098 4.838 4.740 -0.000 0.000 0.211 589 N C -1.998 173.631 175.510 0.197 0.000 1.442 589 N CA -0.299 52.879 53.050 0.214 0.000 0.757 589 N CB 0.421 38.993 38.487 0.141 0.000 1.461 589 N HN 0.536 nan 8.380 nan 0.000 0.557 590 E N 0.512 120.867 120.200 0.258 0.000 2.183 590 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 590 E C 0.077 176.763 176.600 0.144 0.000 0.919 590 E CA -0.655 55.865 56.400 0.200 0.000 0.781 590 E CB 1.435 31.277 29.700 0.237 0.000 1.140 590 E HN 0.646 nan 8.360 nan 0.000 0.402 591 N N 0.671 119.430 118.700 0.098 0.000 2.418 591 N HA 0.079 4.819 4.740 -0.000 0.000 0.283 591 N C 0.588 176.142 175.510 0.074 0.000 1.267 591 N CA -0.614 52.489 53.050 0.089 0.000 0.975 591 N CB 0.335 38.871 38.487 0.082 0.000 1.167 591 N HN 0.392 nan 8.380 nan 0.000 0.581 592 F N -0.448 119.475 119.950 -0.045 0.000 2.095 592 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 592 F C 2.390 178.160 175.800 -0.050 0.000 1.104 592 F CA 1.655 59.607 58.000 -0.081 0.000 1.232 592 F CB -0.091 38.849 39.000 -0.100 0.000 0.987 592 F HN 0.442 nan 8.300 nan 0.000 0.475 593 Q N 0.605 120.505 119.800 0.167 0.000 2.135 593 Q HA -0.237 4.102 4.340 -0.000 0.000 0.204 593 Q C 2.142 178.135 176.000 -0.011 0.000 0.981 593 Q CA 1.944 57.797 55.803 0.084 0.000 0.856 593 Q CB -0.371 28.423 28.738 0.094 0.000 0.902 593 Q HN 0.603 nan 8.270 nan 0.000 0.425 594 Q N -0.401 119.398 119.800 -0.001 0.000 2.079 594 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 594 Q C 2.309 178.298 176.000 -0.018 0.000 0.974 594 Q CA 1.011 56.817 55.803 0.005 0.000 0.840 594 Q CB -0.012 28.753 28.738 0.045 0.000 0.898 594 Q HN 0.329 nan 8.270 nan 0.000 0.430 595 L N 0.629 121.794 121.223 -0.097 0.000 2.046 595 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 595 L C 2.501 179.274 176.870 -0.160 0.000 1.077 595 L CA 1.253 56.006 54.840 -0.145 0.000 0.747 595 L CB -0.399 41.432 42.059 -0.381 0.000 0.896 595 L HN 0.175 nan 8.230 nan 0.000 0.432 596 K N 0.081 120.312 120.400 -0.282 0.000 2.063 596 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 596 K C 2.018 178.586 176.600 -0.054 0.000 1.048 596 K CA 1.313 57.486 56.287 -0.189 0.000 0.928 596 K CB -0.021 32.382 32.500 -0.163 0.000 0.713 596 K HN 0.043 nan 8.250 nan 0.000 0.442 597 V N 1.332 121.226 119.914 -0.033 0.000 2.332 597 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 597 V C 2.329 178.429 176.094 0.010 0.000 1.055 597 V CA 1.985 64.280 62.300 -0.007 0.000 1.038 597 V CB -0.467 31.348 31.823 -0.014 0.000 0.651 597 V HN 0.361 nan 8.190 nan 0.000 0.450 598 R N -0.760 119.750 120.500 0.016 0.000 2.115 598 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 598 R C 2.184 178.496 176.300 0.020 0.000 1.111 598 R CA 1.195 57.310 56.100 0.025 0.000 0.976 598 R CB -0.427 29.919 30.300 0.075 0.000 0.870 598 R HN 0.403 nan 8.270 nan 0.000 0.445 599 V N 1.286 121.224 119.914 0.039 0.000 2.358 599 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 599 V C 2.140 178.246 176.094 0.020 0.000 1.047 599 V CA 1.613 63.924 62.300 0.018 0.000 1.035 599 V CB -0.320 31.552 31.823 0.081 0.000 0.658 599 V HN 0.255 nan 8.190 nan 0.000 0.452 600 E N -0.440 119.776 120.200 0.027 0.000 2.110 600 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 600 E C 2.139 178.747 176.600 0.015 0.000 0.988 600 E CA 1.313 57.726 56.400 0.022 0.000 0.804 600 E CB -0.528 29.184 29.700 0.020 0.000 0.745 600 E HN 0.737 nan 8.360 nan 0.000 0.458 601 H N 0.805 119.830 119.070 -0.075 0.000 2.353 601 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 601 H C 1.806 177.067 175.328 -0.112 0.000 1.090 601 H CA 1.345 57.333 56.048 -0.101 0.000 1.327 601 H CB 0.508 30.206 29.762 -0.106 0.000 1.383 601 H HN 0.054 nan 8.280 nan 0.000 0.508 602 Q N 0.318 120.028 119.800 -0.151 0.000 2.124 602 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 602 Q C 2.373 178.320 176.000 -0.089 0.000 0.977 602 Q CA 0.685 56.380 55.803 -0.179 0.000 0.850 602 Q CB -0.117 28.485 28.738 -0.227 0.000 0.901 602 Q HN 0.387 nan 8.270 nan 0.000 0.429 603 L N 0.918 122.118 121.223 -0.039 0.000 2.558 603 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 603 L C 0.763 177.594 176.870 -0.066 0.000 1.128 603 L CA 0.325 55.161 54.840 -0.008 0.000 0.868 603 L CB -0.091 41.991 42.059 0.037 0.000 1.006 603 L HN 0.048 nan 8.230 nan 0.000 0.454 604 D N 1.093 121.415 120.400 -0.131 0.000 2.425 604 D HA 0.009 4.649 4.640 -0.000 0.000 0.247 604 D C -1.499 174.678 176.300 -0.206 0.000 1.147 604 D CA -1.163 52.740 54.000 -0.161 0.000 0.879 604 D CB 1.652 42.329 40.800 -0.205 0.000 1.179 604 D HN 0.048 nan 8.370 nan 0.000 0.456 605 P HA -0.069 nan 4.420 nan 0.000 0.234 605 P C 0.361 177.459 177.300 -0.337 0.000 1.167 605 P CA 0.746 63.746 63.100 -0.166 0.000 0.763 605 P CB 0.341 31.994 31.700 -0.080 0.000 0.835 606 Q N -0.545 118.913 119.800 -0.570 0.000 2.188 606 Q HA 0.095 4.435 4.340 -0.000 0.000 0.212 606 Q C 0.395 175.492 176.000 -1.506 0.000 0.846 606 Q CA -0.283 54.716 55.803 -1.339 0.000 0.989 606 Q CB -0.023 28.159 28.738 -0.927 0.000 1.114 606 Q HN 0.068 nan 8.270 nan 0.000 0.488 607 N N 0.299 118.511 118.700 -0.815 0.000 2.663 607 N HA -0.015 4.725 4.740 -0.000 0.000 0.250 607 N C -0.098 175.183 175.510 -0.381 0.000 1.129 607 N CA -0.076 52.607 53.050 -0.611 0.000 0.995 607 N CB 0.067 38.263 38.487 -0.486 0.000 1.324 607 N HN 0.284 nan 8.380 nan 0.000 0.512 608 W N 2.026 123.295 121.300 -0.051 0.000 2.392 608 W HA 0.042 4.702 4.660 -0.000 0.000 0.279 608 W C 2.157 178.655 176.519 -0.034 0.000 1.225 608 W CA 0.183 57.508 57.345 -0.033 0.000 1.233 608 W CB -0.028 29.419 29.460 -0.021 0.000 1.122 608 W HN 0.534 nan 8.180 nan 0.000 0.561 609 G N 0.336 109.214 108.800 0.131 0.000 2.598 609 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 609 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 609 G C 1.145 176.063 174.900 0.031 0.000 1.131 609 G CA 0.537 45.679 45.100 0.070 0.000 0.785 609 G HN 0.114 nan 8.290 nan 0.000 0.539 610 N N 0.062 118.769 118.700 0.011 0.000 2.314 610 N HA 0.114 4.854 4.740 -0.000 0.000 0.200 610 N C -0.115 175.417 175.510 0.036 0.000 1.135 610 N CA 0.116 53.175 53.050 0.015 0.000 0.835 610 N CB 0.694 39.174 38.487 -0.012 0.000 0.989 610 N HN 0.151 nan 8.380 nan 0.000 0.478 611 S N 1.253 116.989 115.700 0.060 0.000 2.647 611 S HA 0.467 4.937 4.470 -0.000 0.000 0.300 611 S C -2.680 171.951 174.600 0.052 0.000 1.129 611 S CA -1.312 56.926 58.200 0.064 0.000 1.029 611 S CB 1.136 64.396 63.200 0.100 0.000 1.007 611 S HN -0.053 nan 8.310 nan 0.000 0.484 612 P HA 0.180 nan 4.420 nan 0.000 0.272 612 P C -0.678 176.634 177.300 0.019 0.000 1.230 612 P CA -0.530 62.584 63.100 0.023 0.000 0.788 612 P CB 0.412 32.119 31.700 0.011 0.000 0.949 613 K N 1.406 121.820 120.400 0.024 0.000 2.511 613 K HA 0.013 4.332 4.320 -0.000 0.000 0.280 613 K C -0.047 176.562 176.600 0.013 0.000 1.008 613 K CA -0.332 55.974 56.287 0.031 0.000 1.050 613 K CB -0.029 32.492 32.500 0.036 0.000 0.889 613 K HN 0.214 nan 8.250 nan 0.000 0.484 614 L N 3.910 125.145 121.223 0.019 0.000 2.476 614 L HA 0.173 4.513 4.340 -0.000 0.000 0.264 614 L C 0.514 177.348 176.870 -0.060 0.000 1.224 614 L CA 0.628 55.425 54.840 -0.071 0.000 0.821 614 L CB 0.527 42.523 42.059 -0.105 0.000 1.101 614 L HN 0.595 nan 8.230 nan 0.000 0.488 615 R N 1.756 122.145 120.500 -0.186 0.000 2.513 615 R HA 0.478 4.818 4.340 -0.000 0.000 0.301 615 R C -1.427 174.748 176.300 -0.209 0.000 0.968 615 R CA -0.448 55.606 56.100 -0.076 0.000 0.872 615 R CB 1.237 31.533 30.300 -0.008 0.000 1.177 615 R HN 0.302 nan 8.270 nan 0.000 0.444 616 F N 0.226 120.207 119.950 0.051 0.000 2.508 616 F HA 0.502 5.029 4.527 -0.000 0.000 0.325 616 F C 0.342 176.166 175.800 0.039 0.000 1.090 616 F CA -0.425 57.611 58.000 0.060 0.000 0.945 616 F CB 2.518 41.526 39.000 0.013 0.000 1.156 616 F HN 0.189 nan 8.300 nan 0.000 0.463 617 T N 2.859 117.561 114.554 0.246 0.000 3.011 617 T HA 0.480 4.830 4.350 -0.000 0.000 0.303 617 T C -0.599 174.020 174.700 -0.134 0.000 0.997 617 T CA -0.851 61.238 62.100 -0.019 0.000 1.007 617 T CB 1.357 70.206 68.868 -0.031 0.000 1.017 617 T HN 0.439 nan 8.240 nan 0.000 0.443 618 R N 1.656 121.953 120.500 -0.338 0.000 2.589 618 R HA 0.690 5.030 4.340 -0.000 0.000 0.293 618 R C -1.280 174.699 176.300 -0.535 0.000 0.963 618 R CA -0.744 55.220 56.100 -0.226 0.000 0.905 618 R CB 1.440 31.703 30.300 -0.061 0.000 1.144 618 R HN 0.490 nan 8.270 nan 0.000 0.459 619 F N 3.511 123.493 119.950 0.054 0.000 2.496 619 F HA 0.415 4.941 4.527 -0.000 0.000 0.341 619 F C -0.230 175.599 175.800 0.049 0.000 1.134 619 F CA -0.925 57.097 58.000 0.038 0.000 0.968 619 F CB 1.194 40.210 39.000 0.027 0.000 1.205 619 F HN 0.093 nan 8.300 nan 0.000 0.436 620 I N 3.149 123.810 120.570 0.151 0.000 2.336 620 I HA 0.474 4.643 4.170 -0.000 0.000 0.292 620 I C 0.326 176.507 176.117 0.108 0.000 0.991 620 I CA -0.289 61.083 61.300 0.120 0.000 1.227 620 I CB 1.232 39.281 38.000 0.083 0.000 1.366 620 I HN 0.678 nan 8.210 nan 0.000 0.466 621 T N 1.536 116.149 114.554 0.099 0.000 2.804 621 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 621 T C -0.013 174.716 174.700 0.048 0.000 1.099 621 T CA -0.745 61.399 62.100 0.072 0.000 1.011 621 T CB 1.295 70.210 68.868 0.080 0.000 1.291 621 T HN 0.430 nan 8.240 nan 0.000 0.523 622 N N -0.657 118.060 118.700 0.028 0.000 2.727 622 N HA -0.112 4.628 4.740 -0.000 0.000 0.249 622 N C -0.356 175.138 175.510 -0.026 0.000 1.048 622 N CA 0.670 53.722 53.050 0.003 0.000 0.714 622 N CB -1.789 36.706 38.487 0.013 0.000 0.959 622 N HN 0.666 nan 8.380 nan 0.000 0.544 623 V N 0.376 120.277 119.914 -0.021 0.000 2.572 623 V HA 0.102 4.222 4.120 -0.000 0.000 0.291 623 V C 0.727 176.768 176.094 -0.089 0.000 1.039 623 V CA 0.340 62.615 62.300 -0.043 0.000 1.055 623 V CB 1.167 32.977 31.823 -0.022 0.000 0.969 623 V HN 0.236 nan 8.190 nan 0.000 0.482 624 Q N 2.794 122.484 119.800 -0.184 0.000 2.397 624 Q HA 0.821 5.161 4.340 -0.000 0.000 0.275 624 Q C -0.818 175.101 176.000 -0.135 0.000 1.090 624 Q CA -0.719 54.919 55.803 -0.276 0.000 0.809 624 Q CB 2.741 31.008 28.738 -0.784 0.000 1.362 624 Q HN 0.853 nan 8.270 nan 0.000 0.431 625 A N 0.930 123.819 122.820 0.116 0.000 2.449 625 A HA 0.947 5.267 4.320 -0.000 0.000 0.302 625 A C -1.626 176.193 177.584 0.391 0.000 1.048 625 A CA -0.422 51.788 52.037 0.287 0.000 0.708 625 A CB 1.826 20.882 19.000 0.094 0.000 1.274 625 A HN 0.697 nan 8.150 nan 0.000 0.410 626 A N 2.453 125.501 122.820 0.381 0.000 2.517 626 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 626 A C -0.564 177.118 177.584 0.163 0.000 1.050 626 A CA -0.586 51.554 52.037 0.173 0.000 0.694 626 A CB 0.905 19.886 19.000 -0.033 0.000 1.277 626 A HN 0.776 nan 8.150 nan 0.000 0.400 627 M N 1.654 121.316 119.600 0.104 0.000 2.249 627 M HA 0.082 4.562 4.480 -0.000 0.000 0.340 627 M C 0.233 176.627 176.300 0.156 0.000 1.166 627 M CA 0.124 55.493 55.300 0.115 0.000 1.115 627 M CB -0.216 32.420 32.600 0.060 0.000 1.606 627 M HN 0.917 nan 8.290 nan 0.000 0.448 628 D N 1.110 121.642 120.400 0.220 0.000 2.414 628 D HA 0.087 4.727 4.640 -0.000 0.000 0.242 628 D C 0.950 177.306 176.300 0.094 0.000 1.129 628 D CA -0.142 53.999 54.000 0.235 0.000 0.885 628 D CB 1.084 42.005 40.800 0.202 0.000 1.198 628 D HN 0.355 nan 8.370 nan 0.000 0.437 629 V N 3.527 123.472 119.914 0.052 0.000 2.548 629 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 629 V C 1.553 177.660 176.094 0.022 0.000 1.055 629 V CA 1.423 63.733 62.300 0.018 0.000 1.065 629 V CB -0.486 31.331 31.823 -0.010 0.000 0.681 629 V HN 0.600 nan 8.190 nan 0.000 0.462 630 N N -0.877 117.843 118.700 0.033 0.000 2.428 630 N HA 0.020 4.759 4.740 -0.000 0.000 0.181 630 N C 0.706 176.229 175.510 0.023 0.000 1.028 630 N CA 0.483 53.547 53.050 0.023 0.000 0.877 630 N CB 0.055 38.555 38.487 0.022 0.000 1.064 630 N HN 0.335 nan 8.380 nan 0.000 0.434 631 D N 1.405 121.823 120.400 0.031 0.000 2.443 631 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 631 D C 0.183 176.496 176.300 0.022 0.000 1.097 631 D CA -0.119 53.893 54.000 0.020 0.000 0.865 631 D CB 0.728 41.536 40.800 0.013 0.000 1.034 631 D HN -0.037 nan 8.370 nan 0.000 0.511 632 K N 2.015 122.424 120.400 0.016 0.000 2.555 632 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 632 K C 0.851 177.459 176.600 0.014 0.000 1.032 632 K CA 0.353 56.650 56.287 0.017 0.000 1.004 632 K CB 0.619 33.127 32.500 0.013 0.000 0.804 632 K HN 0.358 nan 8.250 nan 0.000 0.496 633 E N 0.416 120.621 120.200 0.009 0.000 2.435 633 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 633 E C 0.271 176.878 176.600 0.013 0.000 1.029 633 E CA 0.444 56.848 56.400 0.007 0.000 0.865 633 E CB 0.258 29.957 29.700 -0.003 0.000 0.833 633 E HN 0.283 nan 8.360 nan 0.000 0.510 634 L N 1.304 122.533 121.223 0.010 0.000 2.322 634 L HA 0.401 4.740 4.340 -0.000 0.000 0.281 634 L C -0.571 176.303 176.870 0.007 0.000 1.014 634 L CA -1.009 53.826 54.840 -0.008 0.000 0.815 634 L CB 1.660 43.680 42.059 -0.064 0.000 1.247 634 L HN -0.070 nan 8.230 nan 0.000 0.421 635 L N 2.967 124.208 121.223 0.030 0.000 2.341 635 L HA 0.443 4.782 4.340 -0.000 0.000 0.278 635 L C -0.450 176.468 176.870 0.080 0.000 1.005 635 L CA -0.081 54.810 54.840 0.086 0.000 0.818 635 L CB 1.210 43.331 42.059 0.103 0.000 1.259 635 L HN 0.412 nan 8.230 nan 0.000 0.418 636 H N 6.586 125.762 119.070 0.177 0.000 2.604 636 H HA 0.439 4.994 4.556 -0.000 0.000 0.306 636 H C -0.738 174.809 175.328 0.366 0.000 1.075 636 H CA -0.092 56.103 56.048 0.246 0.000 1.357 636 H CB 1.183 31.031 29.762 0.143 0.000 1.426 636 H HN 0.501 nan 8.280 nan 0.000 0.470 637 I N 3.517 124.364 120.570 0.462 0.000 2.436 637 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 637 I C 0.177 176.483 176.117 0.316 0.000 1.010 637 I CA -0.575 60.927 61.300 0.335 0.000 1.098 637 I CB 2.279 40.392 38.000 0.189 0.000 1.266 637 I HN 0.317 nan 8.210 nan 0.000 0.434 638 R N 4.433 125.012 120.500 0.132 0.000 2.589 638 R HA 0.762 5.101 4.340 -0.000 0.000 0.293 638 R C -0.914 175.390 176.300 0.008 0.000 0.963 638 R CA -0.227 55.909 56.100 0.060 0.000 0.905 638 R CB 1.793 32.008 30.300 -0.141 0.000 1.144 638 R HN 0.866 nan 8.270 nan 0.000 0.459 639 S N 2.263 118.005 115.700 0.071 0.000 2.565 639 S HA 0.477 4.947 4.470 -0.000 0.000 0.269 639 S C -1.527 173.127 174.600 0.089 0.000 1.153 639 S CA -1.219 57.020 58.200 0.064 0.000 0.835 639 S CB 1.605 64.856 63.200 0.086 0.000 1.122 639 S HN 0.604 nan 8.310 nan 0.000 0.462 640 N N -0.075 118.677 118.700 0.087 0.000 2.384 640 N HA 0.753 5.493 4.740 -0.000 0.000 0.301 640 N C -1.474 174.115 175.510 0.132 0.000 1.133 640 N CA -0.619 52.496 53.050 0.108 0.000 0.853 640 N CB 1.872 40.418 38.487 0.099 0.000 1.241 640 N HN 0.694 nan 8.380 nan 0.000 0.502 641 V N 1.845 121.851 119.914 0.154 0.000 2.686 641 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 641 V C -1.198 175.005 176.094 0.180 0.000 1.065 641 V CA -0.697 61.707 62.300 0.172 0.000 0.894 641 V CB 1.438 33.361 31.823 0.166 0.000 1.004 641 V HN 0.545 nan 8.190 nan 0.000 0.424 642 I N 7.138 127.826 120.570 0.198 0.000 2.339 642 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 642 I C -0.596 175.685 176.117 0.272 0.000 0.994 642 I CA -0.465 60.897 61.300 0.102 0.000 1.191 642 I CB 1.692 39.703 38.000 0.018 0.000 1.343 642 I HN 0.481 nan 8.210 nan 0.000 0.458 643 L N 6.904 128.266 121.223 0.232 0.000 2.349 643 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 643 L C -0.805 176.313 176.870 0.413 0.000 0.996 643 L CA -0.484 54.557 54.840 0.335 0.000 0.825 643 L CB 1.183 43.414 42.059 0.286 0.000 1.243 643 L HN 0.610 nan 8.230 nan 0.000 0.412 644 H N 6.168 125.416 119.070 0.297 0.000 2.504 644 H HA 0.392 4.948 4.556 -0.000 0.000 0.322 644 H C -1.419 173.993 175.328 0.140 0.000 1.055 644 H CA -0.706 55.473 56.048 0.218 0.000 1.231 644 H CB 1.396 31.306 29.762 0.247 0.000 1.417 644 H HN 0.669 nan 8.280 nan 0.000 0.472 645 R N 3.964 124.337 120.500 -0.212 0.000 2.439 645 R HA 0.609 4.948 4.340 -0.000 0.000 0.310 645 R C -1.729 174.297 176.300 -0.457 0.000 0.955 645 R CA -0.702 55.171 56.100 -0.378 0.000 0.853 645 R CB 1.039 31.206 30.300 -0.222 0.000 1.171 645 R HN 0.640 nan 8.270 nan 0.000 0.449 646 A N 5.010 127.594 122.820 -0.394 0.000 2.355 646 A HA 0.750 5.070 4.320 -0.000 0.000 0.317 646 A C -1.000 176.468 177.584 -0.192 0.000 1.094 646 A CA -0.883 51.004 52.037 -0.249 0.000 0.764 646 A CB 1.115 20.058 19.000 -0.096 0.000 1.230 646 A HN 0.950 nan 8.150 nan 0.000 0.448 647 R N 1.245 121.659 120.500 -0.144 0.000 2.692 647 R HA 0.668 5.008 4.340 -0.000 0.000 0.269 647 R C -0.658 175.595 176.300 -0.079 0.000 1.030 647 R CA -0.967 55.066 56.100 -0.111 0.000 0.882 647 R CB 0.809 31.032 30.300 -0.128 0.000 1.250 647 R HN 0.669 nan 8.270 nan 0.000 0.465 648 R N 0.609 121.077 120.500 -0.054 0.000 3.416 648 R HA -0.263 4.076 4.340 -0.000 0.000 0.263 648 R C 0.763 177.043 176.300 -0.032 0.000 1.053 648 R CA 1.059 57.135 56.100 -0.040 0.000 0.705 648 R CB -1.940 28.330 30.300 -0.049 0.000 1.124 648 R HN 1.276 nan 8.270 nan 0.000 0.444 649 G N 0.519 109.304 108.800 -0.024 0.000 3.909 649 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.218 649 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.218 649 G C 0.355 175.248 174.900 -0.011 0.000 1.404 649 G CA 0.632 45.724 45.100 -0.013 0.000 0.905 649 G HN 0.621 nan 8.290 nan 0.000 0.589 650 N N 0.518 119.207 118.700 -0.017 0.000 2.240 650 N HA 0.249 4.989 4.740 -0.000 0.000 0.240 650 N C 0.174 175.675 175.510 -0.015 0.000 1.277 650 N CA 0.611 53.656 53.050 -0.008 0.000 0.873 650 N CB 0.290 38.778 38.487 0.001 0.000 1.222 650 N HN 0.717 nan 8.380 nan 0.000 0.507 651 Q N 0.966 120.740 119.800 -0.045 0.000 2.278 651 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 651 Q C -1.430 174.520 176.000 -0.085 0.000 0.928 651 Q CA -0.510 55.255 55.803 -0.064 0.000 0.932 651 Q CB 1.157 29.809 28.738 -0.142 0.000 1.221 651 Q HN 0.047 nan 8.270 nan 0.000 0.434 652 V N 4.567 124.442 119.914 -0.064 0.000 2.569 652 V HA 0.383 4.502 4.120 -0.000 0.000 0.301 652 V C -1.135 174.892 176.094 -0.112 0.000 1.044 652 V CA -0.859 61.356 62.300 -0.141 0.000 0.874 652 V CB 2.115 33.892 31.823 -0.075 0.000 1.002 652 V HN 0.817 nan 8.190 nan 0.000 0.424 653 D N 3.269 123.564 120.400 -0.176 0.000 2.649 653 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 653 D C -0.983 175.174 176.300 -0.239 0.000 1.112 653 D CA -0.231 53.655 54.000 -0.191 0.000 0.850 653 D CB 2.954 43.681 40.800 -0.122 0.000 1.399 653 D HN 0.269 nan 8.370 nan 0.000 0.503 654 V N 2.601 122.341 119.914 -0.290 0.000 2.487 654 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 654 V C -0.606 175.289 176.094 -0.333 0.000 1.028 654 V CA -0.735 61.455 62.300 -0.184 0.000 0.860 654 V CB 0.940 32.725 31.823 -0.063 0.000 0.991 654 V HN 0.330 nan 8.190 nan 0.000 0.427 655 F N 3.734 123.662 119.950 -0.038 0.000 2.492 655 F HA 0.746 5.273 4.527 -0.000 0.000 0.327 655 F C -0.506 175.255 175.800 -0.065 0.000 1.079 655 F CA -0.825 57.269 58.000 0.156 0.000 0.967 655 F CB 1.604 40.746 39.000 0.237 0.000 1.169 655 F HN 0.339 nan 8.300 nan 0.000 0.472 656 Y N 1.033 121.555 120.300 0.370 0.000 2.386 656 Y HA 0.743 5.293 4.550 -0.000 0.000 0.334 656 Y C -0.204 175.714 175.900 0.031 0.000 1.002 656 Y CA -1.133 57.060 58.100 0.157 0.000 1.068 656 Y CB 1.962 40.448 38.460 0.043 0.000 1.203 656 Y HN 0.796 nan 8.280 nan 0.000 0.443 657 A N 1.434 124.373 122.820 0.199 0.000 2.608 657 A HA 0.898 5.217 4.320 -0.000 0.000 0.292 657 A C -1.723 175.920 177.584 0.098 0.000 1.066 657 A CA -0.514 51.573 52.037 0.083 0.000 0.676 657 A CB 0.757 19.850 19.000 0.156 0.000 1.277 657 A HN 0.975 nan 8.150 nan 0.000 0.413 658 A N 0.898 123.755 122.820 0.061 0.000 2.305 658 A HA 0.773 5.093 4.320 -0.000 0.000 0.322 658 A C -0.037 177.598 177.584 0.084 0.000 1.187 658 A CA -0.528 51.558 52.037 0.082 0.000 0.825 658 A CB 0.518 19.568 19.000 0.083 0.000 1.164 658 A HN 0.727 nan 8.150 nan 0.000 0.498 659 R N 1.909 122.478 120.500 0.115 0.000 2.437 659 R HA 0.411 4.751 4.340 -0.000 0.000 0.310 659 R C -1.121 175.298 176.300 0.199 0.000 0.955 659 R CA -0.386 55.791 56.100 0.129 0.000 0.851 659 R CB 2.080 32.466 30.300 0.143 0.000 1.161 659 R HN 0.760 nan 8.270 nan 0.000 0.446 660 E N 2.588 122.941 120.200 0.255 0.000 2.073 660 E HA 0.160 4.509 4.350 -0.000 0.000 0.269 660 E C -1.006 175.781 176.600 0.312 0.000 0.917 660 E CA -0.494 56.113 56.400 0.344 0.000 0.757 660 E CB 1.219 31.198 29.700 0.466 0.000 1.111 660 E HN 0.347 nan 8.360 nan 0.000 0.410 661 D N 2.337 122.929 120.400 0.321 0.000 2.299 661 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 661 D C -0.419 176.032 176.300 0.251 0.000 0.982 661 D CA -0.539 53.621 54.000 0.268 0.000 0.924 661 D CB 1.538 42.608 40.800 0.450 0.000 1.238 661 D HN 0.098 nan 8.370 nan 0.000 0.484 662 K N 0.760 121.203 120.400 0.073 0.000 2.376 662 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 662 K C -1.126 175.448 176.600 -0.044 0.000 0.939 662 K CA -0.762 55.518 56.287 -0.012 0.000 0.809 662 K CB 1.880 34.294 32.500 -0.142 0.000 1.121 662 K HN 0.285 nan 8.250 nan 0.000 0.425 663 W N 3.360 124.625 121.300 -0.058 0.000 2.702 663 W HA 0.339 4.999 4.660 -0.000 0.000 0.331 663 W C -0.183 176.301 176.519 -0.059 0.000 1.049 663 W CA -0.680 56.640 57.345 -0.041 0.000 1.230 663 W CB 1.312 30.763 29.460 -0.016 0.000 1.408 663 W HN 0.403 nan 8.180 nan 0.000 0.492 664 K N 2.518 122.999 120.400 0.134 0.000 2.098 664 K HA 0.541 4.861 4.320 -0.000 0.000 0.258 664 K C 0.731 177.379 176.600 0.080 0.000 0.973 664 K CA -0.675 55.650 56.287 0.064 0.000 0.898 664 K CB 1.720 34.219 32.500 -0.002 0.000 1.057 664 K HN 0.550 nan 8.250 nan 0.000 0.447 665 R N 0.883 121.409 120.500 0.043 0.000 2.105 665 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 665 R C 1.014 177.321 176.300 0.010 0.000 1.135 665 R CA 1.499 57.614 56.100 0.027 0.000 0.967 665 R CB -0.814 29.492 30.300 0.010 0.000 0.861 665 R HN 1.082 nan 8.270 nan 0.000 0.442 666 G N 0.807 109.605 108.800 -0.003 0.000 2.569 666 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.259 666 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.259 666 G C -0.742 174.142 174.900 -0.026 0.000 1.263 666 G CA -0.020 45.065 45.100 -0.025 0.000 0.928 666 G HN 0.356 nan 8.290 nan 0.000 0.572 667 E N 0.034 120.213 120.200 -0.034 0.000 2.256 667 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 667 E C 0.706 177.292 176.600 -0.023 0.000 0.892 667 E CA -0.398 55.986 56.400 -0.027 0.000 0.775 667 E CB 1.472 31.154 29.700 -0.030 0.000 1.207 667 E HN 2.190 nan 8.360 nan 0.000 0.420 668 G N 1.279 110.071 108.800 -0.014 0.000 2.203 668 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 668 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 668 G C 0.892 175.789 174.900 -0.004 0.000 1.012 668 G CA 0.743 45.839 45.100 -0.007 0.000 0.749 668 G HN 1.217 nan 8.290 nan 0.000 0.512 669 G N -2.888 105.906 108.800 -0.010 0.000 2.148 669 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.254 669 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.254 669 G C 0.362 175.248 174.900 -0.023 0.000 0.981 669 G CA 0.520 45.614 45.100 -0.010 0.000 0.670 669 G HN 1.657 nan 8.290 nan 0.000 0.528 670 V N 1.646 121.531 119.914 -0.048 0.000 2.322 670 V HA 0.449 4.568 4.120 -0.000 0.000 0.258 670 V C 0.962 176.999 176.094 -0.094 0.000 1.074 670 V CA -0.660 61.562 62.300 -0.130 0.000 0.909 670 V CB 0.635 32.349 31.823 -0.182 0.000 1.090 670 V HN 0.344 nan 8.190 nan 0.000 0.486 671 R N 3.835 124.311 120.500 -0.040 0.000 2.543 671 R HA 0.492 4.831 4.340 -0.000 0.000 0.277 671 R C -0.047 176.393 176.300 0.232 0.000 1.074 671 R CA 0.144 56.304 56.100 0.099 0.000 1.076 671 R CB 0.459 30.818 30.300 0.099 0.000 0.993 671 R HN 0.577 nan 8.270 nan 0.000 0.459 672 K N 1.894 122.439 120.400 0.242 0.000 2.422 672 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 672 K C -1.075 175.397 176.600 -0.213 0.000 0.933 672 K CA -1.253 55.061 56.287 0.045 0.000 0.798 672 K CB 2.385 34.826 32.500 -0.098 0.000 1.238 672 K HN 0.195 nan 8.250 nan 0.000 0.428 673 L N 3.583 124.315 121.223 -0.818 0.000 2.410 673 L HA 0.021 4.361 4.340 -0.000 0.000 0.273 673 L C 0.662 177.217 176.870 -0.525 0.000 1.144 673 L CA 0.394 54.530 54.840 -1.173 0.000 0.863 673 L CB 0.983 42.274 42.059 -1.279 0.000 1.140 673 L HN 0.630 nan 8.230 nan 0.000 0.463 674 V N 1.388 121.071 119.914 -0.385 0.000 3.621 674 V HA 0.349 4.469 4.120 -0.000 0.000 0.263 674 V C 0.337 176.346 176.094 -0.142 0.000 1.272 674 V CA 0.185 62.365 62.300 -0.200 0.000 1.080 674 V CB -0.347 31.398 31.823 -0.130 0.000 0.816 674 V HN 0.864 nan 8.190 nan 0.000 0.451 675 Q N 0.772 120.472 119.800 -0.167 0.000 2.352 675 Q HA 0.532 4.871 4.340 -0.000 0.000 0.270 675 Q C -1.296 174.668 176.000 -0.060 0.000 1.006 675 Q CA -0.603 55.162 55.803 -0.064 0.000 0.880 675 Q CB 2.697 31.430 28.738 -0.008 0.000 1.392 675 Q HN 0.551 nan 8.270 nan 0.000 0.401 676 R N 3.505 123.987 120.500 -0.029 0.000 2.561 676 R HA 0.568 4.908 4.340 -0.000 0.000 0.297 676 R C -2.073 174.231 176.300 0.007 0.000 0.969 676 R CA -0.373 55.704 56.100 -0.039 0.000 0.879 676 R CB 1.195 31.398 30.300 -0.162 0.000 1.178 676 R HN 0.537 nan 8.270 nan 0.000 0.445 677 F N 5.131 125.054 119.950 -0.046 0.000 2.518 677 F HA 0.563 5.090 4.527 -0.000 0.000 0.323 677 F C -1.638 174.172 175.800 0.017 0.000 1.129 677 F CA -0.640 57.349 58.000 -0.019 0.000 0.920 677 F CB 1.714 40.736 39.000 0.038 0.000 1.160 677 F HN 0.187 nan 8.300 nan 0.000 0.440 678 V N 5.121 124.552 119.914 -0.804 0.000 2.638 678 V HA 0.290 4.410 4.120 -0.000 0.000 0.306 678 V C -1.215 174.416 176.094 -0.771 0.000 1.052 678 V CA -0.789 61.169 62.300 -0.570 0.000 0.885 678 V CB 1.825 33.533 31.823 -0.191 0.000 0.999 678 V HN 0.664 nan 8.190 nan 0.000 0.424 679 D N 3.303 123.387 120.400 -0.526 0.000 2.467 679 D HA 0.161 4.801 4.640 -0.000 0.000 0.220 679 D C -0.627 175.645 176.300 -0.047 0.000 1.103 679 D CA -0.376 53.483 54.000 -0.234 0.000 0.886 679 D CB 0.532 41.300 40.800 -0.054 0.000 1.025 679 D HN 0.449 nan 8.370 nan 0.000 0.514 680 Y N 4.991 125.259 120.300 -0.053 0.000 2.620 680 Y HA 0.123 4.673 4.550 -0.000 0.000 0.330 680 Y C -1.170 174.760 175.900 0.050 0.000 1.186 680 Y CA -1.210 56.906 58.100 0.027 0.000 1.467 680 Y CB 1.072 39.574 38.460 0.070 0.000 1.262 680 Y HN 0.368 nan 8.280 nan 0.000 0.550 681 P HA -0.069 nan 4.420 nan 0.000 0.225 681 P C -0.764 176.474 177.300 -0.104 0.000 1.156 681 P CA 0.996 63.955 63.100 -0.236 0.000 0.787 681 P CB 0.376 31.920 31.700 -0.260 0.000 0.802 682 E N 0.103 120.283 120.200 -0.034 0.000 2.146 682 E HA 0.173 4.523 4.350 -0.000 0.000 0.282 682 E C 0.858 177.580 176.600 0.203 0.000 0.989 682 E CA -0.467 56.008 56.400 0.125 0.000 0.799 682 E CB 1.419 31.248 29.700 0.215 0.000 1.088 682 E HN -0.196 nan 8.360 nan 0.000 0.397 683 R N 3.371 123.940 120.500 0.114 0.000 2.073 683 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 683 R C 0.369 176.726 176.300 0.094 0.000 1.120 683 R CA 1.267 57.429 56.100 0.104 0.000 0.967 683 R CB 0.148 30.486 30.300 0.063 0.000 0.862 683 R HN 0.515 nan 8.270 nan 0.000 0.436 684 I N 2.382 122.997 120.570 0.075 0.000 2.328 684 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 684 I C -0.384 175.770 176.117 0.061 0.000 1.012 684 I CA -0.710 60.621 61.300 0.051 0.000 1.195 684 I CB 1.510 39.525 38.000 0.025 0.000 1.350 684 I HN 0.007 nan 8.210 nan 0.000 0.464 685 L N 6.784 128.042 121.223 0.058 0.000 2.456 685 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 685 L C 0.723 177.590 176.870 -0.006 0.000 1.189 685 L CA 0.217 55.089 54.840 0.053 0.000 0.846 685 L CB 0.300 42.382 42.059 0.038 0.000 1.111 685 L HN 0.676 nan 8.230 nan 0.000 0.475 686 Q N 0.974 120.753 119.800 -0.034 0.000 2.155 686 Q HA 0.105 4.444 4.340 -0.000 0.000 0.273 686 Q C 0.305 176.207 176.000 -0.164 0.000 0.857 686 Q CA -0.042 55.701 55.803 -0.101 0.000 1.116 686 Q CB 0.703 29.399 28.738 -0.070 0.000 1.209 686 Q HN 0.830 nan 8.270 nan 0.000 0.460 687 T N -3.823 110.647 114.554 -0.139 0.000 3.182 687 T HA 0.157 4.506 4.350 -0.000 0.000 0.277 687 T C 0.570 175.354 174.700 0.140 0.000 1.013 687 T CA -0.248 61.788 62.100 -0.106 0.000 0.900 687 T CB -0.010 68.628 68.868 -0.383 0.000 1.098 687 T HN 0.361 nan 8.240 nan 0.000 0.543 688 H N 0.952 120.023 119.070 0.003 0.000 4.880 688 H HA -0.235 4.321 4.556 -0.000 0.000 0.084 688 H C 0.266 175.616 175.328 0.037 0.000 0.577 688 H CA 2.221 58.281 56.048 0.020 0.000 1.124 688 H CB -1.602 28.172 29.762 0.020 0.000 0.507 688 H HN 0.748 nan 8.280 nan 0.000 0.707 689 N N -0.253 118.569 118.700 0.203 0.000 3.261 689 N HA 0.331 5.071 4.740 -0.000 0.000 0.248 689 N C -0.884 174.744 175.510 0.197 0.000 1.498 689 N CA -0.532 52.595 53.050 0.129 0.000 0.884 689 N CB 0.695 39.230 38.487 0.081 0.000 1.428 689 N HN 0.112 nan 8.380 nan 0.000 0.517 690 L N -0.014 121.249 121.223 0.066 0.000 3.141 690 L HA 0.386 4.726 4.340 -0.000 0.000 0.267 690 L C 0.069 176.892 176.870 -0.079 0.000 1.281 690 L CA -0.329 54.516 54.840 0.009 0.000 1.037 690 L CB 0.031 42.043 42.059 -0.078 0.000 1.407 690 L HN 0.579 nan 8.230 nan 0.000 0.566 691 M N 1.870 121.434 119.600 -0.060 0.000 3.520 691 M HA 0.129 4.608 4.480 -0.000 0.000 0.188 691 M C -0.209 175.989 176.300 -0.170 0.000 1.400 691 M CA 0.231 55.473 55.300 -0.097 0.000 1.553 691 M CB -1.020 31.550 32.600 -0.050 0.000 1.333 691 M HN 0.080 nan 8.290 nan 0.000 0.452 692 V N -2.677 117.088 119.914 -0.249 0.000 2.925 692 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 692 V C -0.781 175.084 176.094 -0.383 0.000 1.104 692 V CA -1.129 60.964 62.300 -0.345 0.000 0.954 692 V CB 1.982 33.571 31.823 -0.390 0.000 1.022 692 V HN 0.212 nan 8.190 nan 0.000 0.427 693 F N 3.672 123.425 119.950 -0.329 0.000 2.404 693 F HA 0.509 5.036 4.527 -0.000 0.000 0.359 693 F C 0.679 176.365 175.800 -0.190 0.000 1.134 693 F CA -0.414 57.369 58.000 -0.363 0.000 1.160 693 F CB 0.777 39.368 39.000 -0.681 0.000 1.186 693 F HN 0.392 nan 8.300 nan 0.000 0.526 694 L N 0.000 121.299 121.223 0.127 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.906 54.840 0.110 0.000 0.813 694 L CB 0.000 42.113 42.059 0.091 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502