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 2vxp_1_A DATA FIRST_RESID 502 DATA SEQUENCE MGTVMDVLKG DNRFSMLVAA IQSAGLTETL NREGVYTVFA PTNEAFRALP DATA SEQUENCE PRERSRLLGD AKELANILKY HIGDEILVSG GIGALVRLKS LQGDKLEVSL DATA SEQUENCE KNNVVSVNKE PVAEPDIMAT NGVVHVITNV L 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 0.000 176.291 176.300 -0.014 0.000 1.140 502 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 502 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 503 G N 1.550 110.340 108.800 -0.017 0.000 2.348 503 G HA2 0.254 4.213 3.960 -0.001 0.000 0.606 503 G HA3 0.254 4.213 3.960 -0.001 0.000 0.606 503 G C -0.567 174.320 174.900 -0.022 0.000 1.466 503 G CA -0.295 44.795 45.100 -0.016 0.000 0.950 503 G HN 0.737 nan 8.290 nan 0.000 0.657 504 T N -1.260 113.284 114.554 -0.017 0.000 2.689 504 T HA 0.491 4.840 4.350 -0.001 0.000 0.308 504 T C 1.778 176.462 174.700 -0.026 0.000 1.021 504 T CA 0.320 62.412 62.100 -0.014 0.000 0.973 504 T CB 1.103 69.972 68.868 0.002 0.000 1.113 504 T HN 1.096 nan 8.240 nan 0.000 0.522 505 V N 0.392 120.294 119.914 -0.020 0.000 2.295 505 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 505 V C 2.844 178.897 176.094 -0.069 0.000 1.049 505 V CA 1.748 64.016 62.300 -0.054 0.000 1.024 505 V CB -0.844 30.961 31.823 -0.031 0.000 0.648 505 V HN 0.730 nan 8.190 nan 0.000 0.447 506 M N 1.044 120.619 119.600 -0.042 0.000 2.143 506 M HA -0.211 4.269 4.480 -0.001 0.000 0.258 506 M C 1.764 178.042 176.300 -0.037 0.000 1.071 506 M CA 2.270 57.545 55.300 -0.042 0.000 1.088 506 M CB -1.312 31.275 32.600 -0.022 0.000 1.360 506 M HN 0.765 nan 8.290 nan 0.000 0.404 507 D N -1.305 119.079 120.400 -0.027 0.000 2.350 507 D HA -0.008 4.631 4.640 -0.001 0.000 0.213 507 D C 1.623 177.914 176.300 -0.014 0.000 1.031 507 D CA 0.567 54.559 54.000 -0.015 0.000 0.861 507 D CB -0.855 39.941 40.800 -0.007 0.000 0.926 507 D HN 0.319 nan 8.370 nan 0.000 0.520 508 V N -1.247 118.644 119.914 -0.038 0.000 2.719 508 V HA 0.019 4.138 4.120 -0.001 0.000 0.252 508 V C 2.000 178.077 176.094 -0.029 0.000 1.065 508 V CA 0.646 62.927 62.300 -0.030 0.000 1.086 508 V CB -0.638 31.146 31.823 -0.064 0.000 0.700 508 V HN 0.201 nan 8.190 nan 0.000 0.467 509 L N -0.056 121.110 121.223 -0.096 0.000 2.005 509 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 509 L C 2.793 179.708 176.870 0.074 0.000 1.072 509 L CA 2.040 56.801 54.840 -0.131 0.000 0.744 509 L CB -0.532 41.407 42.059 -0.201 0.000 0.895 509 L HN 0.241 nan 8.230 nan 0.000 0.433 510 K N -0.083 120.342 120.400 0.040 0.000 2.442 510 K HA -0.051 4.268 4.320 -0.001 0.000 0.198 510 K C 1.735 178.379 176.600 0.073 0.000 1.042 510 K CA 0.807 57.129 56.287 0.058 0.000 0.958 510 K CB -0.149 32.366 32.500 0.025 0.000 0.766 510 K HN 0.349 nan 8.250 nan 0.000 0.474 511 G N -0.065 108.784 108.800 0.082 0.000 3.042 511 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.212 511 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.212 511 G C -0.213 174.749 174.900 0.103 0.000 1.166 511 G CA -0.123 45.022 45.100 0.075 0.000 0.767 511 G HN 0.086 nan 8.290 nan 0.000 0.546 512 D N 0.602 121.112 120.400 0.184 0.000 2.425 512 D HA 0.152 4.791 4.640 -0.001 0.000 0.240 512 D C -0.483 175.875 176.300 0.097 0.000 1.080 512 D CA -0.495 53.606 54.000 0.168 0.000 0.836 512 D CB 0.738 41.744 40.800 0.343 0.000 1.125 512 D HN -0.149 nan 8.370 nan 0.000 0.525 513 N N 2.888 121.595 118.700 0.011 0.000 3.243 513 N HA 0.000 4.739 4.740 -0.001 0.000 0.310 513 N C 0.817 176.275 175.510 -0.087 0.000 1.313 513 N CA 0.198 53.238 53.050 -0.017 0.000 1.204 513 N CB 0.163 38.643 38.487 -0.012 0.000 1.483 513 N HN 0.534 nan 8.380 nan 0.000 0.553 514 R N -1.287 119.103 120.500 -0.183 0.000 2.471 514 R HA 0.116 4.455 4.340 -0.001 0.000 0.326 514 R C -0.450 175.621 176.300 -0.381 0.000 0.875 514 R CA -0.149 55.765 56.100 -0.310 0.000 1.102 514 R CB -0.382 29.639 30.300 -0.464 0.000 1.749 514 R HN -0.095 nan 8.270 nan 0.000 0.487 515 F N 1.447 121.421 119.950 0.040 0.000 2.654 515 F HA 0.447 4.975 4.527 0.002 0.000 0.303 515 F C 1.598 177.397 175.800 -0.001 0.000 1.099 515 F CA -0.300 57.730 58.000 0.051 0.000 1.270 515 F CB 1.139 40.167 39.000 0.048 0.000 1.024 515 F HN -0.102 nan 8.300 nan 0.000 0.548 516 S N 0.522 116.275 115.700 0.088 0.000 2.368 516 S HA -0.326 4.143 4.470 -0.001 0.000 0.226 516 S C 2.174 176.738 174.600 -0.059 0.000 1.044 516 S CA 1.988 60.196 58.200 0.014 0.000 1.062 516 S CB -0.349 62.839 63.200 -0.019 0.000 0.931 516 S HN 0.412 nan 8.310 nan 0.000 0.440 517 M N 1.202 120.715 119.600 -0.144 0.000 2.086 517 M HA 0.025 4.504 4.480 -0.001 0.000 0.261 517 M C 1.900 177.939 176.300 -0.435 0.000 1.067 517 M CA 1.232 56.301 55.300 -0.384 0.000 1.116 517 M CB -0.885 31.317 32.600 -0.664 0.000 1.348 517 M HN 0.278 nan 8.290 nan 0.000 0.407 518 L N -0.614 120.472 121.223 -0.229 0.000 2.013 518 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 518 L C 2.219 179.076 176.870 -0.021 0.000 1.073 518 L CA 1.729 56.569 54.840 -0.000 0.000 0.753 518 L CB -0.840 41.389 42.059 0.283 0.000 0.890 518 L HN 0.240 nan 8.230 nan 0.000 0.432 519 V N -0.409 119.503 119.914 -0.004 0.000 2.261 519 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 519 V C 2.739 178.809 176.094 -0.041 0.000 1.047 519 V CA 1.642 63.933 62.300 -0.015 0.000 1.015 519 V CB -1.617 30.209 31.823 0.006 0.000 0.642 519 V HN 0.577 nan 8.190 nan 0.000 0.446 520 A N 0.463 123.246 122.820 -0.062 0.000 1.873 520 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 520 A C 2.451 179.992 177.584 -0.071 0.000 1.193 520 A CA 2.721 54.718 52.037 -0.067 0.000 0.629 520 A CB -1.087 17.860 19.000 -0.089 0.000 0.826 520 A HN 0.653 nan 8.150 nan 0.000 0.447 521 A N -0.421 122.335 122.820 -0.106 0.000 1.978 521 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 521 A C 1.990 179.550 177.584 -0.039 0.000 1.170 521 A CA 1.721 53.709 52.037 -0.081 0.000 0.636 521 A CB -0.502 18.430 19.000 -0.112 0.000 0.810 521 A HN 0.457 nan 8.150 nan 0.000 0.448 522 I N 0.060 120.608 120.570 -0.036 0.000 2.252 522 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 522 I C 2.606 178.707 176.117 -0.027 0.000 1.102 522 I CA 1.229 62.512 61.300 -0.028 0.000 1.385 522 I CB -1.673 36.308 38.000 -0.032 0.000 1.064 522 I HN 0.496 nan 8.210 nan 0.000 0.414 523 Q N 0.342 120.126 119.800 -0.028 0.000 2.020 523 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 523 Q C 2.358 178.346 176.000 -0.020 0.000 0.982 523 Q CA 2.103 57.892 55.803 -0.023 0.000 0.838 523 Q CB -0.537 28.187 28.738 -0.023 0.000 0.899 523 Q HN 0.475 nan 8.270 nan 0.000 0.423 524 S N 0.650 116.336 115.700 -0.023 0.000 2.400 524 S HA -0.145 4.325 4.470 -0.001 0.000 0.232 524 S C 1.924 176.517 174.600 -0.011 0.000 1.025 524 S CA 1.207 59.396 58.200 -0.018 0.000 0.993 524 S CB -0.122 63.065 63.200 -0.023 0.000 0.808 524 S HN 0.417 nan 8.310 nan 0.000 0.478 525 A N -0.084 122.729 122.820 -0.011 0.000 2.178 525 A HA 0.522 4.841 4.320 -0.001 0.000 0.211 525 A C 1.580 179.159 177.584 -0.008 0.000 1.157 525 A CA 0.714 52.748 52.037 -0.005 0.000 0.780 525 A CB -1.103 17.897 19.000 -0.001 0.000 0.828 525 A HN 1.560 nan 8.150 nan 0.000 0.476 526 G N -0.552 108.241 108.800 -0.012 0.000 2.333 526 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.296 526 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.296 526 G C 0.196 175.086 174.900 -0.017 0.000 1.059 526 G CA 0.431 45.524 45.100 -0.012 0.000 1.050 526 G HN 0.560 nan 8.290 nan 0.000 0.508 527 L N -0.108 121.100 121.223 -0.025 0.000 3.122 527 L HA 0.168 4.507 4.340 -0.001 0.000 0.274 527 L C 2.221 179.066 176.870 -0.043 0.000 1.222 527 L CA 0.424 55.240 54.840 -0.041 0.000 1.028 527 L CB 0.223 42.250 42.059 -0.052 0.000 1.386 527 L HN 0.328 nan 8.230 nan 0.000 0.578 528 T N -0.627 113.910 114.554 -0.027 0.000 2.698 528 T HA -0.143 4.206 4.350 -0.001 0.000 0.260 528 T C 1.655 176.347 174.700 -0.013 0.000 1.044 528 T CA 1.221 63.308 62.100 -0.022 0.000 1.149 528 T CB 0.084 68.943 68.868 -0.016 0.000 0.864 528 T HN 0.306 nan 8.240 nan 0.000 0.419 529 E N 0.538 120.735 120.200 -0.006 0.000 2.070 529 E HA -0.157 4.193 4.350 -0.001 0.000 0.197 529 E C 2.465 179.075 176.600 0.017 0.000 1.004 529 E CA 1.529 57.932 56.400 0.006 0.000 0.805 529 E CB -0.259 29.445 29.700 0.007 0.000 0.744 529 E HN 0.384 nan 8.360 nan 0.000 0.451 530 T N 1.462 116.018 114.554 0.004 0.000 2.665 530 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 530 T C 1.785 176.507 174.700 0.036 0.000 1.035 530 T CA 1.070 63.175 62.100 0.009 0.000 1.151 530 T CB -0.152 68.677 68.868 -0.064 0.000 0.862 530 T HN 0.130 nan 8.240 nan 0.000 0.438 531 L N 0.765 121.976 121.223 -0.021 0.000 2.591 531 L HA 0.192 4.532 4.340 -0.001 0.000 0.228 531 L C 2.134 179.033 176.870 0.048 0.000 1.133 531 L CA 0.508 55.353 54.840 0.008 0.000 0.880 531 L CB -0.275 41.743 42.059 -0.067 0.000 1.033 531 L HN 0.343 nan 8.230 nan 0.000 0.450 532 N N -0.639 118.084 118.700 0.038 0.000 2.227 532 N HA 0.052 4.792 4.740 -0.001 0.000 0.196 532 N C 1.354 176.885 175.510 0.035 0.000 1.142 532 N CA -0.245 52.821 53.050 0.027 0.000 0.887 532 N CB 0.752 39.245 38.487 0.009 0.000 1.022 532 N HN 0.242 nan 8.380 nan 0.000 0.500 533 R N 0.823 121.356 120.500 0.055 0.000 1.006 533 R HA 0.117 4.457 4.340 -0.001 0.000 0.064 533 R C 0.098 176.425 176.300 0.045 0.000 0.561 533 R CA 0.193 56.321 56.100 0.047 0.000 2.109 533 R CB 0.058 30.390 30.300 0.054 0.000 0.629 533 R HN 0.180 nan 8.270 nan 0.000 0.779 534 E N -0.437 119.785 120.200 0.037 0.000 2.281 534 E HA 0.615 4.964 4.350 -0.001 0.000 0.262 534 E C -0.148 176.411 176.600 -0.068 0.000 0.933 534 E CA -0.918 55.473 56.400 -0.014 0.000 0.809 534 E CB 2.072 31.756 29.700 -0.027 0.000 1.242 534 E HN 0.704 nan 8.360 nan 0.000 0.418 535 G N -0.735 107.938 108.800 -0.212 0.000 2.350 535 G HA2 0.294 4.253 3.960 -0.001 0.000 0.282 535 G HA3 0.294 4.253 3.960 -0.001 0.000 0.282 535 G C -1.403 173.129 174.900 -0.614 0.000 1.314 535 G CA -0.308 44.504 45.100 -0.480 0.000 0.915 535 G HN 1.036 nan 8.290 nan 0.000 0.499 536 V N -2.326 117.083 119.914 -0.842 0.000 2.439 536 V HA 0.772 4.891 4.120 -0.001 0.000 0.277 536 V C -1.304 174.496 176.094 -0.490 0.000 1.008 536 V CA -1.111 60.880 62.300 -0.515 0.000 0.846 536 V CB 0.213 31.887 31.823 -0.248 0.000 1.031 536 V HN 0.936 nan 8.190 nan 0.000 0.441 537 Y N 1.366 121.636 120.300 -0.051 0.000 2.485 537 Y HA 0.807 5.349 4.550 -0.013 0.000 0.345 537 Y C 0.571 176.409 175.900 -0.104 0.000 0.998 537 Y CA -1.148 56.916 58.100 -0.058 0.000 1.059 537 Y CB 2.298 40.724 38.460 -0.056 0.000 1.234 537 Y HN 0.575 nan 8.280 nan 0.000 0.461 538 T N 2.344 116.938 114.554 0.067 0.000 2.788 538 T HA 0.620 4.969 4.350 -0.001 0.000 0.296 538 T C -1.427 173.152 174.700 -0.201 0.000 1.009 538 T CA -0.511 61.518 62.100 -0.118 0.000 0.949 538 T CB -0.241 68.596 68.868 -0.053 0.000 0.946 538 T HN 0.432 nan 8.240 nan 0.000 0.453 539 V N 6.795 126.528 119.914 -0.302 0.000 2.370 539 V HA 0.500 4.619 4.120 -0.001 0.000 0.283 539 V C -0.537 175.350 176.094 -0.345 0.000 1.023 539 V CA -0.820 61.342 62.300 -0.229 0.000 0.857 539 V CB 0.682 32.409 31.823 -0.159 0.000 0.985 539 V HN 0.850 nan 8.190 nan 0.000 0.443 540 F N 3.506 123.500 119.950 0.074 0.000 2.350 540 F HA 0.645 5.174 4.527 0.003 0.000 0.365 540 F C 0.725 176.599 175.800 0.124 0.000 1.122 540 F CA -0.380 57.684 58.000 0.108 0.000 1.139 540 F CB 1.133 40.165 39.000 0.053 0.000 1.220 540 F HN 0.536 nan 8.300 nan 0.000 0.499 541 A N 6.004 128.929 122.820 0.175 0.000 2.252 541 A HA 0.676 4.995 4.320 -0.001 0.000 0.309 541 A C -2.691 175.087 177.584 0.323 0.000 1.285 541 A CA -1.803 50.317 52.037 0.139 0.000 0.900 541 A CB 0.164 19.030 19.000 -0.223 0.000 1.157 541 A HN 0.349 nan 8.150 nan 0.000 0.536 542 P HA 0.273 nan 4.420 nan 0.000 0.280 542 P C 0.411 177.947 177.300 0.392 0.000 1.244 542 P CA -0.017 63.211 63.100 0.213 0.000 0.784 542 P CB 1.114 32.741 31.700 -0.123 0.000 0.913 543 T N -0.916 113.795 114.554 0.261 0.000 2.788 543 T HA 0.158 4.507 4.350 -0.001 0.000 0.287 543 T C 1.200 176.040 174.700 0.233 0.000 1.007 543 T CA -0.405 61.770 62.100 0.125 0.000 1.005 543 T CB 0.133 68.977 68.868 -0.040 0.000 1.012 543 T HN 0.273 nan 8.240 nan 0.000 0.530 544 N N 0.205 118.986 118.700 0.135 0.000 2.137 544 N HA -0.164 4.575 4.740 -0.001 0.000 0.190 544 N C 1.927 177.550 175.510 0.187 0.000 1.017 544 N CA 0.976 54.137 53.050 0.185 0.000 0.859 544 N CB -0.051 38.461 38.487 0.041 0.000 1.002 544 N HN 0.592 nan 8.380 nan 0.000 0.428 545 E N 0.966 121.222 120.200 0.093 0.000 2.085 545 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 545 E C 2.059 178.705 176.600 0.077 0.000 0.994 545 E CA 0.884 57.325 56.400 0.068 0.000 0.801 545 E CB -0.304 29.413 29.700 0.029 0.000 0.743 545 E HN 0.386 nan 8.360 nan 0.000 0.453 546 A N 0.376 123.234 122.820 0.063 0.000 1.883 546 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 546 A C 2.114 179.669 177.584 -0.048 0.000 1.186 546 A CA 1.493 53.514 52.037 -0.027 0.000 0.624 546 A CB -0.936 18.001 19.000 -0.105 0.000 0.822 546 A HN 0.208 nan 8.150 nan 0.000 0.444 547 F N -0.649 119.330 119.950 0.049 0.000 2.163 547 F HA -0.058 4.468 4.527 -0.002 0.000 0.297 547 F C 2.549 178.365 175.800 0.027 0.000 1.094 547 F CA 1.517 59.541 58.000 0.039 0.000 1.290 547 F CB -0.258 38.762 39.000 0.033 0.000 1.017 547 F HN 0.055 nan 8.300 nan 0.000 0.483 548 R N 0.105 120.731 120.500 0.210 0.000 2.127 548 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 548 R C 2.306 178.652 176.300 0.077 0.000 1.134 548 R CA 1.072 57.241 56.100 0.115 0.000 0.975 548 R CB -0.597 29.752 30.300 0.081 0.000 0.865 548 R HN 0.271 nan 8.270 nan 0.000 0.447 549 A N 0.971 123.829 122.820 0.063 0.000 2.066 549 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 549 A C 0.869 178.474 177.584 0.035 0.000 1.157 549 A CA 0.353 52.412 52.037 0.037 0.000 0.670 549 A CB -0.291 18.721 19.000 0.020 0.000 0.804 549 A HN 0.132 nan 8.150 nan 0.000 0.453 550 L N 1.561 122.813 121.223 0.049 0.000 2.514 550 L HA 0.113 4.452 4.340 -0.001 0.000 0.280 550 L C -1.853 175.042 176.870 0.042 0.000 1.223 550 L CA -1.229 53.639 54.840 0.046 0.000 0.864 550 L CB 0.051 42.154 42.059 0.074 0.000 1.118 550 L HN 0.224 nan 8.230 nan 0.000 0.494 551 P HA 0.207 nan 4.420 nan 0.000 0.279 551 P C -2.346 174.971 177.300 0.029 0.000 1.239 551 P CA -1.768 61.347 63.100 0.025 0.000 0.789 551 P CB 0.906 32.617 31.700 0.018 0.000 0.933 552 P HA -0.174 nan 4.420 nan 0.000 0.217 552 P C 1.588 178.902 177.300 0.025 0.000 1.162 552 P CA 1.821 64.936 63.100 0.026 0.000 0.901 552 P CB -0.056 31.655 31.700 0.020 0.000 0.793 553 R N -0.789 119.723 120.500 0.020 0.000 2.096 553 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 553 R C 2.336 178.649 176.300 0.022 0.000 1.127 553 R CA 1.416 57.527 56.100 0.018 0.000 0.968 553 R CB -0.522 29.785 30.300 0.013 0.000 0.861 553 R HN 0.228 nan 8.270 nan 0.000 0.440 554 E N 0.583 120.798 120.200 0.025 0.000 2.216 554 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 554 E C 1.910 178.537 176.600 0.045 0.000 0.988 554 E CA 0.835 57.253 56.400 0.030 0.000 0.834 554 E CB 0.081 29.796 29.700 0.025 0.000 0.772 554 E HN 0.109 nan 8.360 nan 0.000 0.479 555 R N -0.399 120.131 120.500 0.050 0.000 2.073 555 R HA -0.023 4.316 4.340 -0.001 0.000 0.229 555 R C 1.930 178.266 176.300 0.060 0.000 1.120 555 R CA 1.593 57.735 56.100 0.070 0.000 0.967 555 R CB -0.170 30.169 30.300 0.065 0.000 0.862 555 R HN 0.118 nan 8.270 nan 0.000 0.436 556 S N 0.307 116.031 115.700 0.041 0.000 2.406 556 S HA -0.000 4.469 4.470 -0.001 0.000 0.228 556 S C 1.755 176.374 174.600 0.031 0.000 1.020 556 S CA 0.759 58.978 58.200 0.032 0.000 0.965 556 S CB -0.030 63.184 63.200 0.023 0.000 0.798 556 S HN 0.386 nan 8.310 nan 0.000 0.488 557 R N 0.668 121.187 120.500 0.032 0.000 2.090 557 R HA 0.122 4.462 4.340 -0.001 0.000 0.228 557 R C 2.234 178.556 176.300 0.037 0.000 1.110 557 R CA 0.743 56.860 56.100 0.028 0.000 0.973 557 R CB -0.328 29.986 30.300 0.023 0.000 0.869 557 R HN 0.311 nan 8.270 nan 0.000 0.440 558 L N 0.796 122.051 121.223 0.054 0.000 2.007 558 L HA -0.083 4.257 4.340 -0.001 0.000 0.205 558 L C 1.900 178.813 176.870 0.072 0.000 1.073 558 L CA 1.565 56.449 54.840 0.073 0.000 0.744 558 L CB -0.089 42.035 42.059 0.108 0.000 0.898 558 L HN 0.214 nan 8.230 nan 0.000 0.435 559 L N -1.598 119.667 121.223 0.070 0.000 2.509 559 L HA 0.150 4.489 4.340 -0.001 0.000 0.222 559 L C 1.853 178.738 176.870 0.025 0.000 1.123 559 L CA 0.513 55.381 54.840 0.046 0.000 0.856 559 L CB -0.640 41.442 42.059 0.040 0.000 0.985 559 L HN 0.221 nan 8.230 nan 0.000 0.456 560 G N -0.839 107.977 108.800 0.026 0.000 3.448 560 G HA2 0.024 3.983 3.960 -0.001 0.000 0.261 560 G HA3 0.024 3.983 3.960 -0.001 0.000 0.261 560 G C -0.355 174.554 174.900 0.015 0.000 1.173 560 G CA 0.033 45.143 45.100 0.017 0.000 0.835 560 G HN 0.163 nan 8.290 nan 0.000 0.534 561 D N -0.220 120.192 120.400 0.019 0.000 2.470 561 D HA 0.372 5.012 4.640 -0.001 0.000 0.233 561 D C 1.160 177.471 176.300 0.018 0.000 1.372 561 D CA -0.142 53.868 54.000 0.017 0.000 0.994 561 D CB 1.409 42.220 40.800 0.018 0.000 1.377 561 D HN -0.032 nan 8.370 nan 0.000 0.586 562 A N 3.921 126.748 122.820 0.013 0.000 1.986 562 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 562 A C 1.833 179.427 177.584 0.016 0.000 1.171 562 A CA 1.438 53.482 52.037 0.012 0.000 0.640 562 A CB -0.002 19.003 19.000 0.007 0.000 0.811 562 A HN 0.393 nan 8.150 nan 0.000 0.451 563 K N -0.213 120.197 120.400 0.016 0.000 2.167 563 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 563 K C 1.935 178.549 176.600 0.023 0.000 1.052 563 K CA 0.764 57.061 56.287 0.017 0.000 0.956 563 K CB -0.217 32.291 32.500 0.013 0.000 0.735 563 K HN 0.473 nan 8.250 nan 0.000 0.451 564 E N 0.800 121.016 120.200 0.026 0.000 2.002 564 E HA -0.183 4.166 4.350 -0.001 0.000 0.205 564 E C 2.017 178.647 176.600 0.049 0.000 1.020 564 E CA 1.186 57.606 56.400 0.034 0.000 0.856 564 E CB -0.544 29.178 29.700 0.037 0.000 0.788 564 E HN 0.126 nan 8.360 nan 0.000 0.477 565 L N 0.531 121.786 121.223 0.054 0.000 1.997 565 L HA -0.354 3.986 4.340 -0.001 0.000 0.227 565 L C 2.620 179.526 176.870 0.059 0.000 1.087 565 L CA 1.983 56.862 54.840 0.064 0.000 0.797 565 L CB -0.711 41.377 42.059 0.049 0.000 0.902 565 L HN 0.206 nan 8.230 nan 0.000 0.441 566 A N -0.223 122.621 122.820 0.041 0.000 1.915 566 A HA -0.359 3.960 4.320 -0.001 0.000 0.220 566 A C 2.130 179.749 177.584 0.057 0.000 1.198 566 A CA 2.583 54.642 52.037 0.037 0.000 0.647 566 A CB -1.114 17.902 19.000 0.025 0.000 0.825 566 A HN 0.672 nan 8.150 nan 0.000 0.456 567 N N -0.379 118.356 118.700 0.058 0.000 2.025 567 N HA -0.166 4.573 4.740 -0.001 0.000 0.194 567 N C 1.709 177.294 175.510 0.124 0.000 1.044 567 N CA 2.097 55.189 53.050 0.069 0.000 0.851 567 N CB -0.236 38.274 38.487 0.038 0.000 1.036 567 N HN 0.360 nan 8.380 nan 0.000 0.422 568 I N 1.603 122.254 120.570 0.136 0.000 2.202 568 I HA -0.171 3.998 4.170 -0.001 0.000 0.242 568 I C 2.452 178.754 176.117 0.308 0.000 1.091 568 I CA 0.605 62.051 61.300 0.242 0.000 1.368 568 I CB -0.498 37.624 38.000 0.204 0.000 1.058 568 I HN 0.169 nan 8.210 nan 0.000 0.410 569 L N -0.077 121.221 121.223 0.125 0.000 2.042 569 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 569 L C 2.412 179.355 176.870 0.121 0.000 1.076 569 L CA 1.510 56.368 54.840 0.029 0.000 0.749 569 L CB -0.547 41.519 42.059 0.011 0.000 0.893 569 L HN 0.203 nan 8.230 nan 0.000 0.432 570 K N -1.237 119.244 120.400 0.135 0.000 2.283 570 K HA -0.212 4.107 4.320 -0.001 0.000 0.202 570 K C 1.885 178.603 176.600 0.197 0.000 1.048 570 K CA 0.981 57.338 56.287 0.116 0.000 0.948 570 K CB -0.023 32.532 32.500 0.091 0.000 0.742 570 K HN 0.214 nan 8.250 nan 0.000 0.458 571 Y N -0.077 120.322 120.300 0.165 0.000 2.475 571 Y HA -0.047 4.503 4.550 -0.000 0.000 0.289 571 Y C 1.139 177.129 175.900 0.150 0.000 1.121 571 Y CA 1.164 59.344 58.100 0.134 0.000 1.257 571 Y CB 0.140 38.652 38.460 0.087 0.000 1.026 571 Y HN 0.127 nan 8.280 nan 0.000 0.555 572 H N -0.222 118.826 119.070 -0.036 0.000 2.539 572 H HA 0.274 4.830 4.556 -0.000 0.000 0.267 572 H C -0.139 175.233 175.328 0.073 0.000 0.982 572 H CA 0.313 56.354 56.048 -0.011 0.000 1.146 572 H CB -0.176 29.633 29.762 0.077 0.000 1.382 572 H HN 0.150 nan 8.280 nan 0.000 0.577 573 I N 1.457 122.100 120.570 0.121 0.000 2.306 573 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 573 I C 1.009 177.160 176.117 0.056 0.000 1.036 573 I CA -0.705 60.623 61.300 0.047 0.000 1.221 573 I CB 1.253 39.214 38.000 -0.065 0.000 1.385 573 I HN 0.168 nan 8.210 nan 0.000 0.472 574 G N 3.470 112.334 108.800 0.107 0.000 2.606 574 G HA2 0.015 3.974 3.960 -0.001 0.000 0.252 574 G HA3 0.015 3.974 3.960 -0.001 0.000 0.252 574 G C 0.363 175.364 174.900 0.168 0.000 1.206 574 G CA -0.202 44.979 45.100 0.135 0.000 0.861 574 G HN 0.571 nan 8.290 nan 0.000 0.561 575 D N -0.112 120.376 120.400 0.147 0.000 2.183 575 D HA 0.062 4.702 4.640 -0.001 0.000 0.205 575 D C 1.187 177.558 176.300 0.119 0.000 0.962 575 D CA 0.865 54.961 54.000 0.160 0.000 0.849 575 D CB 0.427 41.290 40.800 0.106 0.000 0.978 575 D HN 0.614 nan 8.370 nan 0.000 0.488 576 E N -0.048 120.201 120.200 0.081 0.000 2.446 576 E HA 0.353 4.702 4.350 -0.001 0.000 0.251 576 E C -0.013 176.600 176.600 0.023 0.000 1.087 576 E CA -0.827 55.593 56.400 0.033 0.000 0.937 576 E CB 1.480 31.200 29.700 0.033 0.000 1.254 576 E HN -0.030 nan 8.360 nan 0.000 0.479 577 I N 0.123 120.689 120.570 -0.007 0.000 2.377 577 I HA 0.488 4.657 4.170 -0.001 0.000 0.293 577 I C -0.967 175.159 176.117 0.016 0.000 0.987 577 I CA -0.766 60.523 61.300 -0.018 0.000 1.185 577 I CB 0.805 38.773 38.000 -0.053 0.000 1.341 577 I HN 0.324 nan 8.210 nan 0.000 0.455 578 L N 8.108 129.360 121.223 0.049 0.000 2.541 578 L HA 0.520 4.860 4.340 -0.001 0.000 0.266 578 L C -0.732 176.238 176.870 0.167 0.000 0.966 578 L CA -0.402 54.493 54.840 0.091 0.000 0.871 578 L CB 1.615 43.737 42.059 0.106 0.000 1.232 578 L HN 0.669 nan 8.230 nan 0.000 0.408 579 V N 1.930 121.913 119.914 0.116 0.000 3.211 579 V HA 0.632 4.751 4.120 -0.001 0.000 0.319 579 V C 1.323 177.479 176.094 0.103 0.000 1.096 579 V CA -0.024 62.372 62.300 0.160 0.000 1.029 579 V CB 1.178 33.047 31.823 0.075 0.000 1.137 579 V HN 0.816 nan 8.190 nan 0.000 0.453 580 S N 1.623 117.378 115.700 0.092 0.000 2.398 580 S HA -0.030 4.440 4.470 -0.001 0.000 0.220 580 S C 1.365 175.982 174.600 0.028 0.000 1.038 580 S CA 1.354 59.577 58.200 0.039 0.000 1.080 580 S CB -1.028 62.197 63.200 0.040 0.000 1.039 580 S HN 1.514 nan 8.310 nan 0.000 0.419 581 G N -0.024 108.793 108.800 0.028 0.000 2.254 581 G HA2 0.388 4.347 3.960 -0.001 0.000 0.253 581 G HA3 0.388 4.347 3.960 -0.001 0.000 0.253 581 G C 0.825 175.738 174.900 0.022 0.000 1.246 581 G CA 0.181 45.292 45.100 0.020 0.000 0.946 581 G HN 0.961 nan 8.290 nan 0.000 0.474 582 G N 1.551 110.362 108.800 0.017 0.000 2.485 582 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.181 582 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.181 582 G C 0.225 175.135 174.900 0.017 0.000 0.999 582 G CA -0.311 44.800 45.100 0.019 0.000 0.721 582 G HN 0.668 nan 8.290 nan 0.000 0.486 583 I N 3.089 123.667 120.570 0.014 0.000 2.313 583 I HA 0.472 4.642 4.170 -0.001 0.000 0.286 583 I C 1.434 177.554 176.117 0.006 0.000 1.091 583 I CA 0.554 61.859 61.300 0.009 0.000 1.216 583 I CB 0.239 38.240 38.000 0.003 0.000 1.434 583 I HN 0.121 nan 8.210 nan 0.000 0.487 584 G N 4.306 113.110 108.800 0.006 0.000 2.833 584 G HA2 0.494 4.453 3.960 -0.001 0.000 0.210 584 G HA3 0.494 4.453 3.960 -0.001 0.000 0.210 584 G C 0.497 175.399 174.900 0.002 0.000 1.139 584 G CA 0.444 45.546 45.100 0.004 0.000 0.771 584 G HN 0.617 nan 8.290 nan 0.000 0.535 585 A N -0.457 122.365 122.820 0.002 0.000 2.593 585 A HA 0.640 4.959 4.320 -0.001 0.000 0.290 585 A C -0.842 176.742 177.584 -0.001 0.000 1.126 585 A CA -0.670 51.367 52.037 0.000 0.000 0.695 585 A CB 0.828 19.829 19.000 0.001 0.000 1.290 585 A HN 0.338 nan 8.150 nan 0.000 0.414 586 L N 2.230 123.451 121.223 -0.004 0.000 2.638 586 L HA 0.334 4.673 4.340 -0.001 0.000 0.273 586 L C -0.875 175.993 176.870 -0.003 0.000 1.147 586 L CA 0.450 55.285 54.840 -0.008 0.000 0.941 586 L CB -0.550 41.503 42.059 -0.011 0.000 1.251 586 L HN 0.416 nan 8.230 nan 0.000 0.479 587 V N 6.856 126.770 119.914 -0.001 0.000 2.509 587 V HA 0.454 4.574 4.120 -0.001 0.000 0.284 587 V C 0.485 176.584 176.094 0.007 0.000 1.047 587 V CA -0.717 61.589 62.300 0.009 0.000 0.952 587 V CB 1.447 33.283 31.823 0.021 0.000 0.988 587 V HN 0.705 nan 8.190 nan 0.000 0.469 588 R N 4.686 125.194 120.500 0.014 0.000 2.343 588 R HA 0.616 4.955 4.340 -0.001 0.000 0.320 588 R C -1.261 175.057 176.300 0.031 0.000 0.956 588 R CA -0.622 55.486 56.100 0.015 0.000 0.836 588 R CB 1.782 32.091 30.300 0.014 0.000 1.151 588 R HN 0.570 nan 8.270 nan 0.000 0.450 589 L N 3.000 124.244 121.223 0.036 0.000 2.305 589 L HA 0.343 4.682 4.340 -0.001 0.000 0.284 589 L C 0.132 177.035 176.870 0.055 0.000 1.013 589 L CA -0.673 54.202 54.840 0.058 0.000 0.819 589 L CB 1.672 43.791 42.059 0.099 0.000 1.227 589 L HN 0.380 nan 8.230 nan 0.000 0.417 590 K N 2.693 123.130 120.400 0.062 0.000 2.436 590 K HA 0.078 4.398 4.320 -0.001 0.000 0.282 590 K C 0.312 176.958 176.600 0.076 0.000 1.044 590 K CA -0.114 56.215 56.287 0.069 0.000 1.028 590 K CB 0.547 33.085 32.500 0.064 0.000 0.919 590 K HN 0.653 nan 8.250 nan 0.000 0.474 591 S N 3.480 119.229 115.700 0.082 0.000 2.614 591 S HA 0.127 4.596 4.470 -0.001 0.000 0.265 591 S C 1.262 175.917 174.600 0.093 0.000 1.303 591 S CA -0.750 57.493 58.200 0.071 0.000 1.000 591 S CB 0.793 64.049 63.200 0.094 0.000 0.935 591 S HN 0.661 nan 8.310 nan 0.000 0.551 592 L N 0.873 122.138 121.223 0.072 0.000 2.456 592 L HA -0.068 4.271 4.340 -0.001 0.000 0.224 592 L C 2.871 179.787 176.870 0.076 0.000 1.148 592 L CA 0.824 55.697 54.840 0.056 0.000 0.825 592 L CB -0.458 41.599 42.059 -0.002 0.000 0.937 592 L HN 0.809 nan 8.230 nan 0.000 0.450 593 Q N 0.316 120.191 119.800 0.124 0.000 2.245 593 Q HA -0.087 4.252 4.340 -0.001 0.000 0.201 593 Q C 1.521 177.584 176.000 0.104 0.000 0.955 593 Q CA 1.482 57.363 55.803 0.131 0.000 0.870 593 Q CB 0.536 29.402 28.738 0.213 0.000 0.945 593 Q HN 0.495 nan 8.270 nan 0.000 0.461 594 G N 0.315 109.186 108.800 0.118 0.000 2.481 594 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.200 594 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.200 594 G C -0.347 174.614 174.900 0.101 0.000 1.012 594 G CA 0.024 45.176 45.100 0.086 0.000 0.676 594 G HN 0.402 nan 8.290 nan 0.000 0.488 595 D N 1.676 122.166 120.400 0.151 0.000 2.225 595 D HA 0.578 5.217 4.640 -0.001 0.000 0.249 595 D C 0.443 176.901 176.300 0.264 0.000 1.052 595 D CA -0.251 53.849 54.000 0.166 0.000 0.909 595 D CB 1.459 42.304 40.800 0.075 0.000 1.186 595 D HN 0.044 nan 8.370 nan 0.000 0.431 596 K N 0.467 120.970 120.400 0.171 0.000 2.336 596 K HA 0.284 4.603 4.320 -0.001 0.000 0.262 596 K C -0.330 176.326 176.600 0.093 0.000 0.992 596 K CA 0.032 56.386 56.287 0.111 0.000 0.927 596 K CB 0.311 32.848 32.500 0.062 0.000 0.956 596 K HN 0.284 nan 8.250 nan 0.000 0.495 597 L N 2.568 123.770 121.223 -0.035 0.000 2.342 597 L HA 0.258 4.597 4.340 -0.001 0.000 0.276 597 L C -0.516 176.279 176.870 -0.126 0.000 0.997 597 L CA -0.764 53.969 54.840 -0.179 0.000 0.838 597 L CB 1.647 43.539 42.059 -0.279 0.000 1.224 597 L HN 0.454 nan 8.230 nan 0.000 0.416 598 E N 2.712 122.838 120.200 -0.125 0.000 2.029 598 E HA 0.256 4.605 4.350 -0.001 0.000 0.276 598 E C -0.711 175.808 176.600 -0.135 0.000 1.163 598 E CA 0.054 56.398 56.400 -0.094 0.000 0.909 598 E CB 0.794 30.453 29.700 -0.069 0.000 1.046 598 E HN 0.175 nan 8.360 nan 0.000 0.406 599 V N 2.808 122.670 119.914 -0.088 0.000 2.612 599 V HA 0.751 4.871 4.120 -0.001 0.000 0.301 599 V C 0.187 176.256 176.094 -0.043 0.000 1.046 599 V CA -0.483 61.774 62.300 -0.072 0.000 0.946 599 V CB 1.623 33.457 31.823 0.018 0.000 1.003 599 V HN 0.783 nan 8.190 nan 0.000 0.459 600 S N 3.298 118.973 115.700 -0.043 0.000 2.655 600 S HA 0.788 5.257 4.470 -0.001 0.000 0.266 600 S C -1.621 172.964 174.600 -0.026 0.000 1.149 600 S CA -0.764 57.419 58.200 -0.029 0.000 0.818 600 S CB 1.692 64.874 63.200 -0.030 0.000 1.130 600 S HN 0.832 nan 8.310 nan 0.000 0.476 601 L N 0.542 121.754 121.223 -0.017 0.000 2.408 601 L HA 0.878 5.217 4.340 -0.001 0.000 0.268 601 L C -1.214 175.651 176.870 -0.009 0.000 0.986 601 L CA -0.169 54.663 54.840 -0.012 0.000 0.820 601 L CB 1.877 43.932 42.059 -0.007 0.000 1.303 601 L HN 0.997 nan 8.230 nan 0.000 0.411 602 K N 3.735 124.131 120.400 -0.007 0.000 2.565 602 K HA 0.369 4.688 4.320 -0.001 0.000 0.251 602 K C -0.456 176.144 176.600 -0.000 0.000 0.956 602 K CA -0.430 55.855 56.287 -0.004 0.000 0.809 602 K CB 1.111 33.607 32.500 -0.007 0.000 1.267 602 K HN 0.770 nan 8.250 nan 0.000 0.438 603 N N 3.860 122.561 118.700 0.001 0.000 2.721 603 N HA -0.280 4.459 4.740 -0.001 0.000 0.249 603 N C -0.699 174.815 175.510 0.007 0.000 1.072 603 N CA 0.819 53.871 53.050 0.004 0.000 0.710 603 N CB -0.658 37.831 38.487 0.004 0.000 0.993 603 N HN 0.906 nan 8.380 nan 0.000 0.547 604 N N -3.360 115.344 118.700 0.007 0.000 2.965 604 N HA -0.170 4.569 4.740 -0.001 0.000 0.232 604 N C -0.493 175.026 175.510 0.014 0.000 0.913 604 N CA 1.120 54.176 53.050 0.011 0.000 0.981 604 N CB -0.774 37.721 38.487 0.013 0.000 1.077 604 N HN 0.094 nan 8.380 nan 0.000 0.589 605 V N 2.446 122.366 119.914 0.011 0.000 2.385 605 V HA 0.276 4.395 4.120 -0.001 0.000 0.269 605 V C 0.885 176.980 176.094 0.003 0.000 1.043 605 V CA -0.380 61.927 62.300 0.012 0.000 0.906 605 V CB 1.688 33.518 31.823 0.011 0.000 0.995 605 V HN -0.027 nan 8.190 nan 0.000 0.467 606 V N 5.060 124.975 119.914 0.001 0.000 2.881 606 V HA 0.384 4.504 4.120 -0.001 0.000 0.303 606 V C 0.496 176.579 176.094 -0.019 0.000 1.070 606 V CA 0.285 62.573 62.300 -0.021 0.000 1.074 606 V CB 1.904 33.691 31.823 -0.060 0.000 1.012 606 V HN 0.960 nan 8.190 nan 0.000 0.482 607 S N 1.761 117.436 115.700 -0.041 0.000 2.569 607 S HA 0.667 5.137 4.470 -0.001 0.000 0.280 607 S C -1.043 173.470 174.600 -0.145 0.000 1.111 607 S CA -0.496 57.663 58.200 -0.068 0.000 0.887 607 S CB 2.076 65.241 63.200 -0.058 0.000 1.095 607 S HN 0.622 nan 8.310 nan 0.000 0.476 608 V N 3.423 123.198 119.914 -0.231 0.000 2.462 608 V HA 0.471 4.590 4.120 -0.001 0.000 0.288 608 V C -1.140 174.766 176.094 -0.313 0.000 1.020 608 V CA -0.455 61.584 62.300 -0.434 0.000 0.857 608 V CB 0.690 31.920 31.823 -0.989 0.000 1.013 608 V HN 0.946 nan 8.190 nan 0.000 0.431 609 N N 4.993 123.560 118.700 -0.222 0.000 2.756 609 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 609 N C 0.239 175.687 175.510 -0.103 0.000 1.062 609 N CA 1.265 54.233 53.050 -0.138 0.000 0.696 609 N CB -0.973 37.436 38.487 -0.131 0.000 0.946 609 N HN 1.004 nan 8.380 nan 0.000 0.548 610 K N -2.021 118.324 120.400 -0.091 0.000 3.077 610 K HA -0.257 4.062 4.320 -0.001 0.000 0.264 610 K C -0.625 175.939 176.600 -0.060 0.000 1.008 610 K CA 0.931 57.179 56.287 -0.064 0.000 0.740 610 K CB -0.925 31.547 32.500 -0.046 0.000 1.273 610 K HN 0.432 nan 8.250 nan 0.000 0.477 611 E N 0.443 120.598 120.200 -0.076 0.000 2.263 611 E HA 0.249 4.598 4.350 -0.001 0.000 0.268 611 E C -2.624 173.951 176.600 -0.043 0.000 0.884 611 E CA -2.042 54.325 56.400 -0.056 0.000 0.766 611 E CB 2.507 32.167 29.700 -0.066 0.000 1.196 611 E HN -0.048 nan 8.360 nan 0.000 0.416 612 P HA 0.113 nan 4.420 nan 0.000 0.276 612 P C -0.004 177.317 177.300 0.035 0.000 1.230 612 P CA -0.362 62.741 63.100 0.005 0.000 0.776 612 P CB 0.920 32.625 31.700 0.007 0.000 0.888 613 V N 4.088 124.035 119.914 0.056 0.000 2.470 613 V HA 0.110 4.229 4.120 -0.001 0.000 0.276 613 V C 1.925 178.074 176.094 0.093 0.000 1.040 613 V CA 0.472 62.836 62.300 0.107 0.000 1.008 613 V CB 0.268 32.171 31.823 0.133 0.000 0.990 613 V HN 0.726 nan 8.190 nan 0.000 0.477 614 A N 4.381 127.263 122.820 0.103 0.000 2.070 614 A HA -0.037 4.282 4.320 -0.001 0.000 0.220 614 A C 1.010 178.646 177.584 0.088 0.000 1.159 614 A CA 1.227 53.314 52.037 0.083 0.000 0.656 614 A CB -0.075 18.974 19.000 0.083 0.000 0.800 614 A HN 0.867 nan 8.150 nan 0.000 0.453 615 E N -0.614 119.655 120.200 0.116 0.000 2.466 615 E HA 0.317 4.666 4.350 -0.001 0.000 0.308 615 E C -3.083 173.601 176.600 0.140 0.000 0.933 615 E CA -1.859 54.608 56.400 0.111 0.000 0.800 615 E CB 1.337 31.105 29.700 0.113 0.000 1.434 615 E HN 0.026 nan 8.360 nan 0.000 0.389 616 P HA -0.000 nan 4.420 nan 0.000 0.268 616 P C -1.111 176.314 177.300 0.207 0.000 1.208 616 P CA 0.106 63.323 63.100 0.195 0.000 0.777 616 P CB 0.269 32.041 31.700 0.120 0.000 0.875 617 D N 0.868 121.510 120.400 0.404 0.000 6.321 617 D HA -0.207 4.432 4.640 -0.001 0.000 0.124 617 D C -0.784 175.477 176.300 -0.065 0.000 1.040 617 D CA 1.044 55.040 54.000 -0.006 0.000 0.707 617 D CB -0.772 40.076 40.800 0.081 0.000 1.390 617 D HN 0.204 nan 8.370 nan 0.000 0.789 618 I N 1.712 122.188 120.570 -0.157 0.000 2.433 618 I HA 0.223 4.392 4.170 -0.001 0.000 0.292 618 I C 0.485 176.523 176.117 -0.131 0.000 1.001 618 I CA -1.342 59.901 61.300 -0.095 0.000 1.119 618 I CB 1.372 39.330 38.000 -0.069 0.000 1.289 618 I HN 0.311 nan 8.210 nan 0.000 0.438 619 M N 4.235 123.784 119.600 -0.085 0.000 2.197 619 M HA 0.712 5.191 4.480 -0.001 0.000 0.305 619 M C -0.007 176.247 176.300 -0.076 0.000 1.162 619 M CA -0.397 54.853 55.300 -0.084 0.000 1.099 619 M CB 0.822 33.388 32.600 -0.056 0.000 1.430 619 M HN 0.713 nan 8.290 nan 0.000 0.481 620 A N -0.128 122.649 122.820 -0.071 0.000 2.590 620 A HA 0.463 4.782 4.320 -0.001 0.000 0.296 620 A C 0.508 178.060 177.584 -0.053 0.000 1.050 620 A CA -0.063 51.940 52.037 -0.058 0.000 0.697 620 A CB 0.092 19.054 19.000 -0.063 0.000 1.277 620 A HN 0.919 nan 8.150 nan 0.000 0.411 621 T N -0.925 113.604 114.554 -0.042 0.000 2.918 621 T HA -0.150 4.199 4.350 -0.001 0.000 0.271 621 T C 0.603 175.269 174.700 -0.057 0.000 1.104 621 T CA 1.885 63.960 62.100 -0.042 0.000 1.114 621 T CB -0.553 68.296 68.868 -0.031 0.000 0.855 621 T HN 1.314 nan 8.240 nan 0.000 0.518 622 N N 0.662 119.327 118.700 -0.059 0.000 2.622 622 N HA 0.465 5.204 4.740 -0.001 0.000 0.304 622 N C 0.324 175.769 175.510 -0.109 0.000 1.844 622 N CA 0.009 53.003 53.050 -0.094 0.000 0.886 622 N CB 0.621 39.073 38.487 -0.059 0.000 1.366 622 N HN 0.619 nan 8.380 nan 0.000 0.491 623 G N -0.872 107.865 108.800 -0.105 0.000 2.270 623 G HA2 0.293 4.253 3.960 -0.001 0.000 0.268 623 G HA3 0.293 4.253 3.960 -0.001 0.000 0.268 623 G C -2.014 172.820 174.900 -0.110 0.000 1.312 623 G CA -0.172 44.871 45.100 -0.094 0.000 1.050 623 G HN 0.918 nan 8.290 nan 0.000 0.474 624 V N -0.848 118.972 119.914 -0.157 0.000 3.120 624 V HA 0.870 4.989 4.120 -0.001 0.000 0.303 624 V C -0.959 174.895 176.094 -0.400 0.000 1.238 624 V CA 0.282 62.426 62.300 -0.260 0.000 1.008 624 V CB 1.757 33.412 31.823 -0.281 0.000 1.064 624 V HN 2.443 nan 8.190 nan 0.000 0.434 625 V N 4.282 123.923 119.914 -0.455 0.000 2.823 625 V HA 0.771 4.890 4.120 -0.001 0.000 0.312 625 V C -1.447 174.314 176.094 -0.555 0.000 1.072 625 V CA -0.260 61.748 62.300 -0.487 0.000 0.937 625 V CB 2.231 33.867 31.823 -0.312 0.000 1.013 625 V HN 1.045 nan 8.190 nan 0.000 0.430 626 H N 3.800 122.728 119.070 -0.236 0.000 2.589 626 H HA 0.525 5.083 4.556 0.003 0.000 0.335 626 H C -0.701 174.655 175.328 0.046 0.000 1.019 626 H CA -0.479 55.510 56.048 -0.098 0.000 1.213 626 H CB 1.932 31.609 29.762 -0.142 0.000 1.472 626 H HN 0.666 nan 8.280 nan 0.000 0.508 627 V N 5.867 125.915 119.914 0.223 0.000 2.555 627 V HA 0.189 4.308 4.120 -0.001 0.000 0.286 627 V C 0.937 177.182 176.094 0.253 0.000 1.044 627 V CA -0.145 62.323 62.300 0.280 0.000 1.026 627 V CB 0.299 32.309 31.823 0.312 0.000 0.981 627 V HN 0.616 nan 8.190 nan 0.000 0.480 628 I N 1.796 122.520 120.570 0.256 0.000 3.074 628 I HA 0.755 4.924 4.170 -0.001 0.000 0.310 628 I C 0.194 176.395 176.117 0.141 0.000 1.153 628 I CA -0.653 60.755 61.300 0.180 0.000 0.993 628 I CB 2.751 40.857 38.000 0.176 0.000 1.237 628 I HN 0.537 nan 8.210 nan 0.000 0.443 629 T N -0.983 113.619 114.554 0.081 0.000 3.393 629 T HA 0.517 4.867 4.350 -0.001 0.000 0.255 629 T C -0.319 174.389 174.700 0.015 0.000 1.008 629 T CA -0.450 61.680 62.100 0.050 0.000 1.053 629 T CB -0.937 67.955 68.868 0.040 0.000 1.120 629 T HN 0.687 nan 8.240 nan 0.000 0.538 630 N N 0.050 118.748 118.700 -0.002 0.000 2.815 630 N HA 0.269 5.008 4.740 -0.001 0.000 0.253 630 N C -1.442 174.043 175.510 -0.042 0.000 1.202 630 N CA -0.487 52.543 53.050 -0.034 0.000 0.925 630 N CB 2.418 40.893 38.487 -0.020 0.000 1.622 630 N HN 0.081 nan 8.380 nan 0.000 0.497 631 V N 2.140 122.009 119.914 -0.074 0.000 2.607 631 V HA 0.393 4.512 4.120 -0.001 0.000 0.289 631 V C 0.997 177.124 176.094 0.054 0.000 1.053 631 V CA -0.539 61.783 62.300 0.035 0.000 0.996 631 V CB 0.836 32.611 31.823 -0.078 0.000 0.995 631 V HN 0.424 nan 8.190 nan 0.000 0.476 632 L N 0.000 121.211 121.223 -0.021 0.000 2.949 632 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 632 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 632 L CB 0.000 41.846 42.059 -0.354 0.000 0.961 632 L HN 0.000 nan 8.230 nan 0.000 0.502