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 1bvk_1_F DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.529 176.600 -0.119 0.000 0.988 1 K CA 0.000 56.209 56.287 -0.129 0.000 0.838 1 K CB 0.000 32.335 32.500 -0.275 0.000 1.064 2 V N 5.658 125.546 119.914 -0.043 0.000 2.427 2 V HA 0.293 4.413 4.120 -0.000 0.000 0.268 2 V C 0.452 176.575 176.094 0.049 0.000 1.046 2 V CA -0.191 62.159 62.300 0.082 0.000 0.970 2 V CB -0.294 31.598 31.823 0.116 0.000 1.001 2 V HN 0.491 nan 8.190 nan 0.000 0.476 3 F N 2.432 122.434 119.950 0.087 0.000 2.435 3 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 3 F C 1.234 177.067 175.800 0.055 0.000 1.220 3 F CA 0.506 58.499 58.000 -0.012 0.000 1.241 3 F CB 0.612 39.492 39.000 -0.199 0.000 1.234 3 F HN 0.528 nan 8.300 nan 0.000 0.569 4 G N 0.568 109.512 108.800 0.239 0.000 2.417 4 G HA2 0.353 4.313 3.960 -0.000 0.000 0.320 4 G HA3 0.353 4.313 3.960 -0.000 0.000 0.320 4 G C 0.517 175.477 174.900 0.099 0.000 1.204 4 G CA -0.626 44.594 45.100 0.200 0.000 0.923 4 G HN 0.750 nan 8.290 nan 0.000 0.466 5 R N 1.370 122.002 120.500 0.221 0.000 2.265 5 R HA -0.308 4.032 4.340 -0.000 0.000 0.256 5 R C 1.807 178.145 176.300 0.064 0.000 1.120 5 R CA 2.880 59.104 56.100 0.207 0.000 0.956 5 R CB -0.722 29.863 30.300 0.473 0.000 0.925 5 R HN 0.523 nan 8.270 nan 0.000 0.448 6 c N -0.005 118.655 118.600 0.099 0.000 2.464 6 c HA 0.055 4.625 4.570 -0.000 0.000 0.278 6 c C 2.479 176.585 174.090 0.028 0.000 1.375 6 c CA 0.490 56.858 56.329 0.065 0.000 1.761 6 c CB -0.680 41.876 42.510 0.077 0.000 1.944 6 c HN 0.671 nan 8.230 nan 0.000 0.509 7 E N 0.841 121.068 120.200 0.046 0.000 2.051 7 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 7 E C 2.060 178.661 176.600 0.003 0.000 0.991 7 E CA 1.148 57.597 56.400 0.082 0.000 0.799 7 E CB -0.158 29.659 29.700 0.196 0.000 0.748 7 E HN 0.477 nan 8.360 nan 0.000 0.449 8 L N 0.871 121.995 121.223 -0.164 0.000 2.093 8 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 8 L C 2.230 178.926 176.870 -0.290 0.000 1.085 8 L CA 2.103 56.665 54.840 -0.464 0.000 0.755 8 L CB -0.790 40.790 42.059 -0.798 0.000 0.904 8 L HN 0.154 nan 8.230 nan 0.000 0.435 9 A N -0.322 122.394 122.820 -0.174 0.000 1.940 9 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 9 A C 2.445 179.987 177.584 -0.069 0.000 1.176 9 A CA 1.797 53.782 52.037 -0.087 0.000 0.631 9 A CB -1.103 17.895 19.000 -0.004 0.000 0.814 9 A HN 0.580 nan 8.150 nan 0.000 0.446 10 A N -0.303 122.485 122.820 -0.054 0.000 1.930 10 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 10 A C 2.454 180.000 177.584 -0.062 0.000 1.175 10 A CA 1.872 53.886 52.037 -0.039 0.000 0.627 10 A CB -0.889 18.104 19.000 -0.012 0.000 0.815 10 A HN 0.937 nan 8.150 nan 0.000 0.443 11 A N 0.124 122.892 122.820 -0.086 0.000 1.828 11 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 11 A C 2.250 179.798 177.584 -0.059 0.000 1.203 11 A CA 1.872 53.865 52.037 -0.073 0.000 0.614 11 A CB -0.721 18.181 19.000 -0.164 0.000 0.844 11 A HN 0.505 nan 8.150 nan 0.000 0.445 12 M N -0.459 119.053 119.600 -0.147 0.000 2.144 12 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 12 M C 2.215 178.427 176.300 -0.147 0.000 1.067 12 M CA 2.217 57.409 55.300 -0.179 0.000 1.095 12 M CB -0.527 31.925 32.600 -0.246 0.000 1.365 12 M HN 0.536 nan 8.290 nan 0.000 0.406 13 K N 0.920 121.254 120.400 -0.109 0.000 2.032 13 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 13 K C 2.080 178.619 176.600 -0.101 0.000 1.048 13 K CA 1.582 57.819 56.287 -0.084 0.000 0.927 13 K CB -0.050 32.420 32.500 -0.051 0.000 0.712 13 K HN 0.267 nan 8.250 nan 0.000 0.441 14 R N -0.486 119.938 120.500 -0.127 0.000 2.091 14 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 14 R C 1.160 177.300 176.300 -0.267 0.000 1.136 14 R CA 1.667 57.647 56.100 -0.200 0.000 0.959 14 R CB -0.420 29.728 30.300 -0.254 0.000 0.856 14 R HN 0.423 nan 8.270 nan 0.000 0.437 15 H N -0.276 118.701 119.070 -0.156 0.000 2.930 15 H HA 0.138 4.694 4.556 -0.000 0.000 0.307 15 H C 0.605 175.788 175.328 -0.241 0.000 1.247 15 H CA 0.224 56.157 56.048 -0.192 0.000 1.181 15 H CB -0.201 29.426 29.762 -0.225 0.000 1.390 15 H HN 0.422 nan 8.280 nan 0.000 0.549 16 G N 0.915 109.644 108.800 -0.118 0.000 2.441 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.298 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.298 16 G C 0.807 175.588 174.900 -0.198 0.000 0.949 16 G CA 0.537 45.566 45.100 -0.119 0.000 1.072 16 G HN 0.562 nan 8.290 nan 0.000 0.512 17 L N -0.983 120.070 121.223 -0.282 0.000 2.513 17 L HA 0.164 4.504 4.340 -0.000 0.000 0.222 17 L C 1.312 178.081 176.870 -0.168 0.000 1.096 17 L CA -0.037 54.502 54.840 -0.501 0.000 0.857 17 L CB 0.157 41.664 42.059 -0.920 0.000 1.026 17 L HN 0.246 nan 8.230 nan 0.000 0.469 18 D N 1.024 121.404 120.400 -0.034 0.000 2.389 18 D HA -0.078 4.562 4.640 -0.000 0.000 0.263 18 D C 0.720 177.110 176.300 0.149 0.000 1.255 18 D CA 0.570 54.624 54.000 0.091 0.000 0.914 18 D CB 0.185 41.015 40.800 0.050 0.000 1.116 18 D HN 0.025 nan 8.370 nan 0.000 0.502 19 N N 2.695 121.533 118.700 0.230 0.000 2.878 19 N HA -0.293 4.447 4.740 -0.000 0.000 0.247 19 N C -1.024 174.620 175.510 0.223 0.000 1.021 19 N CA 0.290 53.460 53.050 0.201 0.000 0.873 19 N CB -1.982 36.573 38.487 0.113 0.000 1.128 19 N HN 0.512 nan 8.380 nan 0.000 0.571 20 Y N 2.431 122.842 120.300 0.184 0.000 2.677 20 Y HA 0.144 4.694 4.550 -0.000 0.000 0.335 20 Y C 1.310 177.384 175.900 0.291 0.000 1.162 20 Y CA 0.790 58.985 58.100 0.159 0.000 1.483 20 Y CB 0.230 38.714 38.460 0.040 0.000 1.209 20 Y HN 0.163 nan 8.280 nan 0.000 0.528 21 R N 3.109 123.382 120.500 -0.377 0.000 3.922 21 R HA -0.215 4.125 4.340 -0.000 0.000 0.447 21 R C 1.081 177.307 176.300 -0.123 0.000 1.035 21 R CA 1.146 57.090 56.100 -0.261 0.000 1.289 21 R CB -2.138 28.046 30.300 -0.193 0.000 1.906 21 R HN 1.404 nan 8.270 nan 0.000 0.540 22 G N -1.128 107.640 108.800 -0.054 0.000 2.428 22 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.199 22 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.199 22 G C -0.175 174.672 174.900 -0.087 0.000 1.005 22 G CA -0.087 44.935 45.100 -0.129 0.000 0.671 22 G HN 0.162 nan 8.290 nan 0.000 0.485 23 Y N 3.590 123.930 120.300 0.068 0.000 2.587 23 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 23 Y C 1.502 177.511 175.900 0.183 0.000 1.061 23 Y CA 0.222 58.371 58.100 0.082 0.000 1.370 23 Y CB 0.619 39.071 38.460 -0.012 0.000 1.163 23 Y HN 0.396 nan 8.280 nan 0.000 0.527 24 S N 3.018 118.878 115.700 0.268 0.000 2.589 24 S HA -0.002 4.468 4.470 -0.000 0.000 0.265 24 S C 1.205 175.983 174.600 0.297 0.000 1.342 24 S CA -0.836 57.503 58.200 0.233 0.000 1.005 24 S CB 0.721 64.017 63.200 0.161 0.000 0.909 24 S HN 0.726 nan 8.310 nan 0.000 0.555 25 L N 2.857 124.227 121.223 0.245 0.000 1.976 25 L HA -0.012 4.328 4.340 -0.000 0.000 0.223 25 L C 2.601 179.624 176.870 0.255 0.000 1.081 25 L CA 2.758 57.747 54.840 0.248 0.000 0.784 25 L CB -1.784 40.361 42.059 0.144 0.000 0.896 25 L HN 1.028 nan 8.230 nan 0.000 0.438 26 G N -0.788 108.138 108.800 0.210 0.000 2.532 26 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.222 26 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.222 26 G C 1.476 176.480 174.900 0.172 0.000 1.102 26 G CA 1.031 46.266 45.100 0.224 0.000 0.742 26 G HN 0.581 nan 8.290 nan 0.000 0.577 27 N N -0.080 118.700 118.700 0.133 0.000 2.188 27 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 27 N C 1.961 177.322 175.510 -0.249 0.000 1.018 27 N CA 1.248 54.318 53.050 0.033 0.000 0.858 27 N CB -0.220 38.200 38.487 -0.111 0.000 0.989 27 N HN 0.607 nan 8.380 nan 0.000 0.426 28 W N 1.218 122.402 121.300 -0.193 0.000 2.379 28 W HA -0.037 4.623 4.660 -0.000 0.000 0.307 28 W C 2.365 178.702 176.519 -0.305 0.000 1.200 28 W CA 0.088 57.225 57.345 -0.346 0.000 1.297 28 W CB -0.887 28.380 29.460 -0.321 0.000 1.140 28 W HN -0.214 nan 8.180 nan 0.000 0.507 29 V N -0.257 119.653 119.914 -0.006 0.000 2.469 29 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 29 V C 2.182 178.116 176.094 -0.266 0.000 1.064 29 V CA 1.633 63.873 62.300 -0.100 0.000 1.066 29 V CB -1.226 30.598 31.823 0.001 0.000 0.667 29 V HN 0.453 nan 8.190 nan 0.000 0.461 30 c N 0.322 118.658 118.600 -0.439 0.000 2.496 30 c HA -0.047 4.523 4.570 -0.000 0.000 0.281 30 c C 3.162 176.951 174.090 -0.502 0.000 1.250 30 c CA 0.876 56.708 56.329 -0.829 0.000 1.717 30 c CB -1.211 40.968 42.510 -0.552 0.000 2.082 30 c HN 0.582 nan 8.230 nan 0.000 0.472 31 A N 0.626 123.268 122.820 -0.296 0.000 1.940 31 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 31 A C 2.429 179.923 177.584 -0.150 0.000 1.190 31 A CA 3.010 54.898 52.037 -0.248 0.000 0.647 31 A CB -1.325 17.368 19.000 -0.512 0.000 0.821 31 A HN 1.015 nan 8.150 nan 0.000 0.457 32 A N -0.537 122.224 122.820 -0.097 0.000 1.933 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 32 A C 2.050 179.777 177.584 0.239 0.000 1.175 32 A CA 2.369 54.459 52.037 0.089 0.000 0.628 32 A CB -0.386 18.669 19.000 0.091 0.000 0.814 32 A HN 0.517 nan 8.150 nan 0.000 0.444 33 K N -0.944 119.563 120.400 0.178 0.000 2.148 33 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 33 K C 0.991 177.634 176.600 0.071 0.000 1.050 33 K CA 1.552 57.680 56.287 -0.266 0.000 0.942 33 K CB -0.433 31.729 32.500 -0.563 0.000 0.724 33 K HN 0.374 nan 8.250 nan 0.000 0.446 34 F N 0.513 120.345 119.950 -0.197 0.000 2.746 34 F HA 0.271 4.798 4.527 -0.000 0.000 0.297 34 F C 1.841 177.620 175.800 -0.036 0.000 1.113 34 F CA 0.048 57.987 58.000 -0.102 0.000 1.367 34 F CB 0.060 39.023 39.000 -0.062 0.000 1.111 34 F HN 0.014 nan 8.300 nan 0.000 0.590 35 E N 0.046 120.357 120.200 0.184 0.000 2.048 35 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 35 E C 2.265 178.933 176.600 0.112 0.000 0.956 35 E CA 1.514 58.003 56.400 0.149 0.000 0.846 35 E CB -0.697 29.100 29.700 0.162 0.000 0.827 35 E HN 0.251 nan 8.360 nan 0.000 0.466 36 S N 0.443 116.218 115.700 0.125 0.000 2.501 36 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 36 S C 0.957 175.622 174.600 0.107 0.000 0.997 36 S CA 0.438 58.718 58.200 0.132 0.000 0.919 36 S CB 0.003 63.311 63.200 0.179 0.000 0.778 36 S HN 0.254 nan 8.310 nan 0.000 0.523 37 N N 0.477 119.199 118.700 0.037 0.000 2.747 37 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 37 N C -0.655 174.869 175.510 0.024 0.000 1.107 37 N CA 0.974 53.943 53.050 -0.135 0.000 0.707 37 N CB -1.519 36.914 38.487 -0.089 0.000 1.054 37 N HN 0.468 nan 8.380 nan 0.000 0.555 38 F N -3.025 116.965 119.950 0.066 0.000 2.794 38 F HA -0.239 4.288 4.527 -0.000 0.000 0.335 38 F C 0.802 176.713 175.800 0.185 0.000 0.653 38 F CA 0.718 58.794 58.000 0.127 0.000 1.266 38 F CB -2.221 36.866 39.000 0.146 0.000 1.666 38 F HN 0.248 nan 8.300 nan 0.000 0.314 39 N N 1.114 119.994 118.700 0.300 0.000 2.439 39 N HA 0.318 5.058 4.740 -0.000 0.000 0.249 39 N C 1.213 176.840 175.510 0.196 0.000 1.003 39 N CA 0.763 53.938 53.050 0.208 0.000 0.942 39 N CB 1.125 39.690 38.487 0.131 0.000 1.115 39 N HN 0.209 nan 8.380 nan 0.000 0.505 40 T N 0.783 115.461 114.554 0.207 0.000 2.849 40 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 40 T C 0.797 175.581 174.700 0.140 0.000 1.066 40 T CA 1.285 63.499 62.100 0.189 0.000 1.130 40 T CB -0.140 68.842 68.868 0.191 0.000 0.864 40 T HN 0.584 nan 8.240 nan 0.000 0.481 41 Q N 1.264 121.132 119.800 0.114 0.000 2.242 41 Q HA 0.567 4.907 4.340 -0.000 0.000 0.246 41 Q C 0.016 176.077 176.000 0.101 0.000 0.883 41 Q CA -0.517 55.346 55.803 0.101 0.000 0.984 41 Q CB 0.289 29.071 28.738 0.073 0.000 1.096 41 Q HN 0.602 nan 8.270 nan 0.000 0.452 42 A N 0.873 123.760 122.820 0.111 0.000 2.309 42 A HA 0.487 4.807 4.320 -0.000 0.000 0.290 42 A C -0.156 177.471 177.584 0.071 0.000 1.206 42 A CA -0.035 52.053 52.037 0.086 0.000 0.850 42 A CB 0.704 19.758 19.000 0.090 0.000 1.118 42 A HN 0.098 nan 8.150 nan 0.000 0.523 43 T N 3.180 117.749 114.554 0.026 0.000 2.848 43 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 43 T C -0.603 174.046 174.700 -0.086 0.000 0.995 43 T CA -0.649 61.416 62.100 -0.059 0.000 0.970 43 T CB 0.843 69.700 68.868 -0.019 0.000 0.976 43 T HN 0.765 nan 8.240 nan 0.000 0.441 44 N N 2.054 120.661 118.700 -0.154 0.000 2.369 44 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 44 N C -1.056 174.376 175.510 -0.129 0.000 1.067 44 N CA -0.654 52.336 53.050 -0.099 0.000 0.888 44 N CB 2.063 40.523 38.487 -0.045 0.000 1.616 44 N HN 0.441 nan 8.380 nan 0.000 0.482 45 R N 2.641 123.090 120.500 -0.084 0.000 2.357 45 R HA 0.291 4.631 4.340 -0.000 0.000 0.296 45 R C -0.619 175.663 176.300 -0.031 0.000 1.052 45 R CA -0.374 55.687 56.100 -0.065 0.000 0.988 45 R CB 0.564 30.840 30.300 -0.039 0.000 1.025 45 R HN 0.551 nan 8.270 nan 0.000 0.469 46 N N 0.938 119.628 118.700 -0.016 0.000 2.482 46 N HA 0.058 4.798 4.740 -0.000 0.000 0.279 46 N C 0.294 175.812 175.510 0.014 0.000 1.182 46 N CA -0.280 52.773 53.050 0.006 0.000 0.969 46 N CB 1.748 40.247 38.487 0.021 0.000 1.201 46 N HN 0.556 nan 8.380 nan 0.000 0.523 47 T N -0.090 114.475 114.554 0.018 0.000 3.118 47 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 47 T C -0.214 174.500 174.700 0.023 0.000 1.166 47 T CA 0.969 63.080 62.100 0.018 0.000 1.073 47 T CB -0.383 68.496 68.868 0.018 0.000 0.884 47 T HN 0.570 nan 8.240 nan 0.000 0.550 48 D N -1.583 118.835 120.400 0.030 0.000 2.808 48 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 48 D C 1.579 177.900 176.300 0.034 0.000 1.151 48 D CA -0.198 53.823 54.000 0.036 0.000 1.089 48 D CB -0.227 40.604 40.800 0.051 0.000 1.295 48 D HN -0.000 nan 8.370 nan 0.000 0.631 49 G N -0.384 108.440 108.800 0.040 0.000 2.430 49 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 49 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 49 G C 0.603 175.535 174.900 0.053 0.000 1.146 49 G CA 0.851 45.974 45.100 0.039 0.000 0.793 49 G HN 0.579 nan 8.290 nan 0.000 0.537 50 S N -0.099 115.642 115.700 0.069 0.000 2.554 50 S HA 0.349 4.819 4.470 -0.000 0.000 0.290 50 S C -0.271 174.357 174.600 0.048 0.000 1.309 50 S CA 0.127 58.383 58.200 0.092 0.000 1.047 50 S CB 0.941 64.213 63.200 0.121 0.000 0.828 50 S HN 0.079 nan 8.310 nan 0.000 0.509 51 T N 2.405 116.981 114.554 0.038 0.000 2.991 51 T HA 0.331 4.681 4.350 -0.000 0.000 0.303 51 T C -1.439 173.095 174.700 -0.277 0.000 1.015 51 T CA -0.769 61.232 62.100 -0.166 0.000 1.007 51 T CB 1.230 69.945 68.868 -0.256 0.000 1.034 51 T HN 0.667 nan 8.240 nan 0.000 0.446 52 D N 2.289 122.534 120.400 -0.260 0.000 2.256 52 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 52 D C -0.715 175.422 176.300 -0.271 0.000 1.093 52 D CA 0.134 54.063 54.000 -0.118 0.000 0.882 52 D CB 1.131 41.929 40.800 -0.004 0.000 1.185 52 D HN 0.435 nan 8.370 nan 0.000 0.437 53 Y N 0.109 120.466 120.300 0.096 0.000 2.409 53 Y HA 0.481 5.031 4.550 -0.000 0.000 0.343 53 Y C 1.148 177.105 175.900 0.095 0.000 0.973 53 Y CA -0.363 57.790 58.100 0.088 0.000 1.064 53 Y CB 2.151 40.658 38.460 0.079 0.000 1.207 53 Y HN 0.659 nan 8.280 nan 0.000 0.452 54 G N 1.843 110.791 108.800 0.247 0.000 2.693 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.226 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.226 54 G C 0.580 175.575 174.900 0.159 0.000 1.354 54 G CA 0.007 45.218 45.100 0.186 0.000 0.873 54 G HN 0.836 nan 8.290 nan 0.000 0.562 55 I N -0.348 120.307 120.570 0.142 0.000 2.454 55 I HA 0.078 4.248 4.170 -0.000 0.000 0.254 55 I C 1.798 177.976 176.117 0.102 0.000 1.156 55 I CA 1.327 62.702 61.300 0.125 0.000 1.433 55 I CB -0.098 37.957 38.000 0.091 0.000 1.082 55 I HN 0.331 nan 8.210 nan 0.000 0.432 56 L N 0.769 122.068 121.223 0.127 0.000 3.110 56 L HA 0.199 4.539 4.340 -0.000 0.000 0.266 56 L C -0.007 177.094 176.870 0.384 0.000 1.257 56 L CA -0.231 54.720 54.840 0.185 0.000 1.038 56 L CB 0.275 42.424 42.059 0.149 0.000 1.395 56 L HN 0.152 nan 8.230 nan 0.000 0.566 57 Q N 0.976 120.931 119.800 0.259 0.000 2.402 57 Q HA -0.210 4.130 4.340 -0.000 0.000 0.356 57 Q C 0.017 176.138 176.000 0.201 0.000 1.344 57 Q CA 1.060 56.996 55.803 0.221 0.000 1.062 57 Q CB -1.521 27.335 28.738 0.197 0.000 1.268 57 Q HN 0.533 nan 8.270 nan 0.000 0.383 58 I N 1.148 121.848 120.570 0.216 0.000 2.556 58 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 58 I C 1.346 177.608 176.117 0.242 0.000 1.114 58 I CA 0.128 61.523 61.300 0.158 0.000 1.418 58 I CB 0.433 38.532 38.000 0.164 0.000 1.394 58 I HN 0.189 nan 8.210 nan 0.000 0.552 59 N N 3.748 122.599 118.700 0.251 0.000 2.530 59 N HA -0.011 4.729 4.740 -0.000 0.000 0.273 59 N C 1.028 176.778 175.510 0.400 0.000 1.173 59 N CA 0.034 53.284 53.050 0.333 0.000 0.967 59 N CB 1.200 39.884 38.487 0.329 0.000 1.109 59 N HN 0.718 nan 8.380 nan 0.000 0.453 60 S N 3.328 119.238 115.700 0.350 0.000 2.461 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 60 S C 1.717 176.410 174.600 0.156 0.000 1.005 60 S CA 0.423 58.798 58.200 0.291 0.000 0.942 60 S CB 0.004 63.438 63.200 0.391 0.000 0.776 60 S HN 0.742 nan 8.310 nan 0.000 0.514 61 R N -0.985 119.612 120.500 0.161 0.000 2.236 61 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 61 R C 1.125 177.282 176.300 -0.238 0.000 1.036 61 R CA 0.905 57.009 56.100 0.006 0.000 1.001 61 R CB -0.080 30.275 30.300 0.093 0.000 0.896 61 R HN 0.554 nan 8.270 nan 0.000 0.464 62 W N -2.140 119.093 121.300 -0.111 0.000 3.097 62 W HA 0.251 4.911 4.660 -0.000 0.000 0.245 62 W C 0.695 176.772 176.519 -0.738 0.000 1.120 62 W CA -0.496 56.557 57.345 -0.486 0.000 1.468 62 W CB 0.144 29.195 29.460 -0.683 0.000 0.851 62 W HN 0.029 nan 8.180 nan 0.000 0.692 63 W N -0.866 120.549 121.300 0.192 0.000 2.968 63 W HA 0.265 4.925 4.660 -0.000 0.000 0.253 63 W C 1.071 177.624 176.519 0.056 0.000 1.150 63 W CA 0.031 57.445 57.345 0.115 0.000 1.463 63 W CB -0.816 28.706 29.460 0.103 0.000 0.906 63 W HN -0.302 nan 8.180 nan 0.000 0.650 64 c N 0.100 118.839 118.600 0.232 0.000 2.857 64 c HA 0.800 5.370 4.570 -0.000 0.000 0.397 64 c C -0.348 173.761 174.090 0.032 0.000 1.558 64 c CA -1.004 55.386 56.329 0.103 0.000 1.694 64 c CB 0.941 43.492 42.510 0.069 0.000 2.120 64 c HN 0.203 nan 8.230 nan 0.000 0.475 65 N N 0.463 119.144 118.700 -0.031 0.000 2.410 65 N HA 0.391 5.131 4.740 -0.000 0.000 0.287 65 N C -0.683 174.773 175.510 -0.091 0.000 1.044 65 N CA -0.137 52.885 53.050 -0.046 0.000 0.881 65 N CB 1.289 39.747 38.487 -0.048 0.000 1.405 65 N HN 0.861 nan 8.380 nan 0.000 0.490 66 D N 2.350 122.722 120.400 -0.046 0.000 2.462 66 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 66 D C 0.782 177.087 176.300 0.007 0.000 1.173 66 D CA -0.149 53.822 54.000 -0.048 0.000 0.831 66 D CB -0.515 40.335 40.800 0.083 0.000 1.001 66 D HN 0.772 nan 8.370 nan 0.000 0.499 67 G N 2.430 111.225 108.800 -0.008 0.000 2.449 67 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.304 67 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.304 67 G C 0.836 175.743 174.900 0.011 0.000 0.962 67 G CA 1.191 46.288 45.100 -0.005 0.000 0.943 67 G HN 0.637 nan 8.290 nan 0.000 0.514 68 R N -1.713 118.803 120.500 0.028 0.000 2.688 68 R HA 0.088 4.428 4.340 -0.000 0.000 0.236 68 R C 0.706 177.027 176.300 0.035 0.000 0.981 68 R CA 0.872 56.992 56.100 0.035 0.000 1.139 68 R CB -0.150 30.184 30.300 0.056 0.000 1.677 68 R HN 0.599 nan 8.270 nan 0.000 0.554 69 T N 1.888 116.467 114.554 0.042 0.000 2.806 69 T HA 0.515 4.865 4.350 -0.000 0.000 0.290 69 T C -2.276 172.422 174.700 -0.003 0.000 0.966 69 T CA -1.725 60.396 62.100 0.035 0.000 1.060 69 T CB 1.634 70.543 68.868 0.069 0.000 0.927 69 T HN 0.047 nan 8.240 nan 0.000 0.485 70 P HA 0.395 nan 4.420 nan 0.000 0.286 70 P C 0.875 178.134 177.300 -0.069 0.000 1.269 70 P CA 0.124 63.204 63.100 -0.035 0.000 0.787 70 P CB 0.940 32.629 31.700 -0.019 0.000 0.920 71 G N 2.430 111.165 108.800 -0.108 0.000 2.157 71 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 71 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 71 G C 0.232 174.958 174.900 -0.291 0.000 0.979 71 G CA 0.137 45.128 45.100 -0.181 0.000 0.650 71 G HN 0.777 nan 8.290 nan 0.000 0.529 72 S N -0.085 115.485 115.700 -0.215 0.000 2.946 72 S HA 0.270 4.740 4.470 -0.000 0.000 0.349 72 S C 1.295 175.701 174.600 -0.324 0.000 1.189 72 S CA 0.450 58.507 58.200 -0.238 0.000 1.285 72 S CB 1.204 64.329 63.200 -0.125 0.000 1.010 72 S HN 0.406 nan 8.310 nan 0.000 0.538 73 R N 2.282 122.466 120.500 -0.527 0.000 2.236 73 R HA 0.102 4.442 4.340 -0.000 0.000 0.208 73 R C 0.783 176.883 176.300 -0.333 0.000 1.036 73 R CA 0.351 56.127 56.100 -0.540 0.000 1.001 73 R CB -0.702 29.037 30.300 -0.936 0.000 0.896 73 R HN 0.848 nan 8.270 nan 0.000 0.464 74 N N 0.667 119.220 118.700 -0.246 0.000 2.696 74 N HA -0.210 4.530 4.740 -0.000 0.000 0.271 74 N C -0.042 175.410 175.510 -0.096 0.000 0.997 74 N CA 0.199 53.178 53.050 -0.118 0.000 0.801 74 N CB -0.702 37.737 38.487 -0.081 0.000 0.913 74 N HN 0.094 nan 8.380 nan 0.000 0.557 75 L N -0.394 120.748 121.223 -0.136 0.000 2.291 75 L HA 0.012 4.351 4.340 -0.000 0.000 0.214 75 L C 2.248 179.168 176.870 0.084 0.000 1.120 75 L CA 1.010 55.804 54.840 -0.078 0.000 0.799 75 L CB -0.534 41.380 42.059 -0.241 0.000 0.925 75 L HN 0.605 nan 8.230 nan 0.000 0.446 76 c N -0.757 117.946 118.600 0.173 0.000 2.539 76 c HA 0.160 4.730 4.570 -0.000 0.000 0.268 76 c C 1.188 175.335 174.090 0.096 0.000 1.395 76 c CA -0.276 56.170 56.329 0.196 0.000 1.757 76 c CB -1.550 41.116 42.510 0.259 0.000 1.851 76 c HN 0.786 nan 8.230 nan 0.000 0.545 77 N N 0.191 118.923 118.700 0.054 0.000 2.671 77 N HA -0.210 4.530 4.740 -0.000 0.000 0.261 77 N C -1.101 174.419 175.510 0.018 0.000 1.053 77 N CA 0.654 53.716 53.050 0.020 0.000 0.732 77 N CB -1.099 37.397 38.487 0.015 0.000 0.887 77 N HN 0.518 nan 8.380 nan 0.000 0.546 78 I N 0.594 121.173 120.570 0.016 0.000 2.882 78 I HA 0.559 4.729 4.170 -0.000 0.000 0.298 78 I C -2.580 173.525 176.117 -0.019 0.000 1.462 78 I CA -1.686 59.615 61.300 0.002 0.000 1.000 78 I CB 2.254 40.264 38.000 0.017 0.000 1.340 78 I HN 0.002 nan 8.210 nan 0.000 0.462 79 P HA 0.225 nan 4.420 nan 0.000 0.288 79 P C 0.503 177.722 177.300 -0.136 0.000 1.267 79 P CA -0.149 62.900 63.100 -0.084 0.000 0.815 79 P CB 1.371 33.025 31.700 -0.077 0.000 0.989 80 c N 1.730 120.182 118.600 -0.248 0.000 2.396 80 c HA -0.131 4.439 4.570 -0.000 0.000 0.277 80 c C 2.853 176.700 174.090 -0.406 0.000 1.231 80 c CA 1.760 57.813 56.329 -0.460 0.000 1.775 80 c CB -1.899 39.920 42.510 -1.152 0.000 2.036 80 c HN 0.611 nan 8.230 nan 0.000 0.484 81 S N 0.843 116.351 115.700 -0.321 0.000 2.469 81 S HA -0.059 4.411 4.470 -0.000 0.000 0.238 81 S C 2.002 176.555 174.600 -0.079 0.000 0.998 81 S CA 0.996 59.096 58.200 -0.167 0.000 0.957 81 S CB -0.324 62.809 63.200 -0.111 0.000 0.764 81 S HN 0.757 nan 8.310 nan 0.000 0.514 82 A N 1.314 124.089 122.820 -0.075 0.000 2.067 82 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 82 A C 1.685 179.261 177.584 -0.014 0.000 1.158 82 A CA 0.836 52.851 52.037 -0.035 0.000 0.661 82 A CB -0.522 18.459 19.000 -0.031 0.000 0.801 82 A HN 0.536 nan 8.150 nan 0.000 0.452 83 L N -0.769 120.448 121.223 -0.011 0.000 2.611 83 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 83 L C 0.565 177.478 176.870 0.071 0.000 1.137 83 L CA -0.167 54.693 54.840 0.034 0.000 0.901 83 L CB -0.047 42.048 42.059 0.061 0.000 1.098 83 L HN 0.200 nan 8.230 nan 0.000 0.456 84 L N 0.571 121.830 121.223 0.060 0.000 2.912 84 L HA 0.246 4.586 4.340 -0.000 0.000 0.240 84 L C 0.668 177.578 176.870 0.065 0.000 1.262 84 L CA 0.110 55.000 54.840 0.084 0.000 1.058 84 L CB -0.322 41.791 42.059 0.089 0.000 1.383 84 L HN 0.312 nan 8.230 nan 0.000 0.512 85 S N -2.720 113.016 115.700 0.061 0.000 2.664 85 S HA 0.351 4.821 4.470 -0.000 0.000 0.304 85 S C 1.095 175.741 174.600 0.077 0.000 1.099 85 S CA -0.505 57.725 58.200 0.051 0.000 1.003 85 S CB 2.110 65.330 63.200 0.033 0.000 1.092 85 S HN 0.103 nan 8.310 nan 0.000 0.525 86 S N 0.696 116.424 115.700 0.048 0.000 2.420 86 S HA -0.085 4.385 4.470 -0.000 0.000 0.237 86 S C 0.546 175.238 174.600 0.153 0.000 1.023 86 S CA 1.305 59.529 58.200 0.041 0.000 0.991 86 S CB -0.589 62.596 63.200 -0.025 0.000 0.792 86 S HN 0.839 nan 8.310 nan 0.000 0.488 87 D N 1.151 121.612 120.400 0.102 0.000 2.348 87 D HA 0.134 4.774 4.640 -0.000 0.000 0.253 87 D C 0.774 177.107 176.300 0.054 0.000 1.161 87 D CA -0.285 53.768 54.000 0.090 0.000 0.876 87 D CB 0.582 41.407 40.800 0.041 0.000 1.160 87 D HN 0.342 nan 8.370 nan 0.000 0.459 88 I N 0.583 121.154 120.570 0.002 0.000 3.904 88 I HA 0.110 4.280 4.170 -0.000 0.000 0.333 88 I C 0.945 176.875 176.117 -0.311 0.000 1.361 88 I CA -0.311 60.912 61.300 -0.129 0.000 1.116 88 I CB 0.264 38.132 38.000 -0.221 0.000 1.028 88 I HN 0.063 nan 8.210 nan 0.000 0.398 89 T N 1.381 115.745 114.554 -0.316 0.000 2.821 89 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 89 T C 2.059 176.604 174.700 -0.258 0.000 1.046 89 T CA 1.676 63.503 62.100 -0.454 0.000 1.139 89 T CB -0.034 68.714 68.868 -0.200 0.000 0.871 89 T HN 0.602 nan 8.240 nan 0.000 0.454 90 A N 1.110 123.846 122.820 -0.140 0.000 2.014 90 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 90 A C 2.488 180.025 177.584 -0.078 0.000 1.163 90 A CA 1.415 53.401 52.037 -0.085 0.000 0.652 90 A CB -0.409 18.567 19.000 -0.041 0.000 0.808 90 A HN 0.449 nan 8.150 nan 0.000 0.449 91 S N -0.580 115.062 115.700 -0.097 0.000 2.388 91 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 91 S C 1.838 176.368 174.600 -0.117 0.000 1.034 91 S CA 0.992 59.155 58.200 -0.062 0.000 0.963 91 S CB -0.354 62.824 63.200 -0.037 0.000 0.827 91 S HN 0.288 nan 8.310 nan 0.000 0.481 92 V N 3.592 123.363 119.914 -0.237 0.000 2.261 92 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 92 V C 2.047 177.970 176.094 -0.285 0.000 1.047 92 V CA 1.806 63.908 62.300 -0.330 0.000 1.015 92 V CB -0.956 30.587 31.823 -0.468 0.000 0.642 92 V HN 0.534 nan 8.190 nan 0.000 0.446 93 N N -0.743 117.815 118.700 -0.237 0.000 2.149 93 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 93 N C 1.902 177.356 175.510 -0.093 0.000 1.019 93 N CA 1.669 54.618 53.050 -0.169 0.000 0.857 93 N CB -0.317 38.097 38.487 -0.120 0.000 0.997 93 N HN 0.570 nan 8.380 nan 0.000 0.426 94 c N 1.064 119.636 118.600 -0.047 0.000 2.446 94 c HA 0.165 4.735 4.570 -0.000 0.000 0.279 94 c C 2.889 176.973 174.090 -0.010 0.000 1.366 94 c CA 0.602 56.944 56.329 0.022 0.000 1.763 94 c CB -1.134 41.412 42.510 0.061 0.000 1.929 94 c HN 0.425 nan 8.230 nan 0.000 0.509 95 A N 1.005 123.816 122.820 -0.015 0.000 1.877 95 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 95 A C 2.228 179.850 177.584 0.063 0.000 1.186 95 A CA 1.689 53.792 52.037 0.109 0.000 0.620 95 A CB -0.617 18.439 19.000 0.094 0.000 0.822 95 A HN 0.734 nan 8.150 nan 0.000 0.443 96 K N -0.477 119.851 120.400 -0.119 0.000 2.360 96 K HA -0.135 4.185 4.320 -0.000 0.000 0.201 96 K C 1.780 178.423 176.600 0.073 0.000 1.046 96 K CA 1.418 57.614 56.287 -0.152 0.000 0.945 96 K CB -0.086 32.163 32.500 -0.418 0.000 0.750 96 K HN 0.377 nan 8.250 nan 0.000 0.464 97 K N 0.804 121.238 120.400 0.057 0.000 2.186 97 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 97 K C 1.920 178.599 176.600 0.130 0.000 1.052 97 K CA 0.397 56.767 56.287 0.138 0.000 0.965 97 K CB 0.247 32.866 32.500 0.199 0.000 0.746 97 K HN 0.054 nan 8.250 nan 0.000 0.457 98 I N 0.177 120.671 120.570 -0.126 0.000 2.277 98 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 98 I C 0.588 176.639 176.117 -0.112 0.000 1.094 98 I CA 0.544 61.564 61.300 -0.468 0.000 1.393 98 I CB -0.169 37.212 38.000 -1.032 0.000 1.078 98 I HN -0.229 nan 8.210 nan 0.000 0.417 99 V N 3.478 123.447 119.914 0.091 0.000 2.242 99 V HA -0.004 4.116 4.120 -0.000 0.000 0.242 99 V C 1.480 177.710 176.094 0.227 0.000 1.240 99 V CA 0.332 62.766 62.300 0.222 0.000 1.211 99 V CB -0.479 31.636 31.823 0.487 0.000 1.338 99 V HN 0.396 nan 8.190 nan 0.000 0.499 100 S N 2.762 118.546 115.700 0.139 0.000 2.336 100 S HA -0.058 4.412 4.470 -0.000 0.000 0.216 100 S C 0.808 175.454 174.600 0.076 0.000 1.032 100 S CA 0.690 58.962 58.200 0.119 0.000 0.973 100 S CB -0.048 63.217 63.200 0.108 0.000 0.888 100 S HN 0.815 nan 8.310 nan 0.000 0.455 101 D N 0.576 121.020 120.400 0.074 0.000 2.494 101 D HA 0.462 5.102 4.640 -0.000 0.000 0.256 101 D C 1.145 177.495 176.300 0.082 0.000 1.197 101 D CA -0.105 53.923 54.000 0.047 0.000 1.096 101 D CB -0.476 40.344 40.800 0.034 0.000 1.191 101 D HN 0.265 nan 8.370 nan 0.000 0.608 102 G N -1.765 107.054 108.800 0.032 0.000 3.233 102 G HA2 0.069 4.029 3.960 -0.000 0.000 0.234 102 G HA3 0.069 4.029 3.960 -0.000 0.000 0.234 102 G C 0.105 175.046 174.900 0.069 0.000 1.137 102 G CA -0.323 44.752 45.100 -0.041 0.000 0.763 102 G HN 0.434 nan 8.290 nan 0.000 0.549 103 N N -0.455 118.334 118.700 0.148 0.000 2.241 103 N HA 0.168 4.908 4.740 -0.000 0.000 0.238 103 N C 1.927 177.510 175.510 0.123 0.000 1.244 103 N CA 0.229 53.375 53.050 0.161 0.000 0.880 103 N CB 1.081 39.619 38.487 0.086 0.000 1.179 103 N HN 0.118 nan 8.380 nan 0.000 0.513 104 G N 0.521 109.418 108.800 0.161 0.000 2.443 104 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 104 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 104 G C 1.237 176.066 174.900 -0.118 0.000 1.131 104 G CA 0.434 45.559 45.100 0.042 0.000 0.775 104 G HN 0.252 nan 8.290 nan 0.000 0.547 105 M N 1.034 120.453 119.600 -0.301 0.000 2.659 105 M HA 0.075 4.555 4.480 -0.000 0.000 0.243 105 M C 1.353 177.496 176.300 -0.262 0.000 1.111 105 M CA 0.208 55.138 55.300 -0.616 0.000 1.070 105 M CB -0.122 31.367 32.600 -1.853 0.000 1.525 105 M HN 0.113 nan 8.290 nan 0.000 0.517 106 N N 1.054 119.716 118.700 -0.063 0.000 2.550 106 N HA -0.023 4.716 4.740 -0.000 0.000 0.186 106 N C 1.656 177.134 175.510 -0.054 0.000 1.110 106 N CA 0.749 53.834 53.050 0.057 0.000 0.912 106 N CB -0.035 38.486 38.487 0.057 0.000 0.968 106 N HN 0.338 nan 8.380 nan 0.000 0.448 107 A N 0.997 123.678 122.820 -0.232 0.000 1.865 107 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 107 A C 0.785 178.073 177.584 -0.492 0.000 1.191 107 A CA 0.734 52.458 52.037 -0.521 0.000 0.623 107 A CB -0.478 17.878 19.000 -1.072 0.000 0.826 107 A HN 0.307 nan 8.150 nan 0.000 0.444 108 W N 0.088 121.300 121.300 -0.146 0.000 2.437 108 W HA 0.353 5.013 4.660 -0.000 0.000 0.312 108 W C 1.046 177.587 176.519 0.037 0.000 1.242 108 W CA -0.655 56.649 57.345 -0.067 0.000 1.340 108 W CB 0.916 30.304 29.460 -0.119 0.000 1.327 108 W HN 0.083 nan 8.180 nan 0.000 0.476 109 V N 4.588 124.613 119.914 0.184 0.000 2.343 109 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 109 V C 2.234 178.437 176.094 0.183 0.000 1.051 109 V CA 2.725 65.117 62.300 0.153 0.000 1.036 109 V CB -0.531 31.344 31.823 0.088 0.000 0.654 109 V HN 0.682 nan 8.190 nan 0.000 0.451 110 A N -1.648 121.297 122.820 0.208 0.000 2.019 110 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 110 A C 1.914 179.575 177.584 0.128 0.000 1.164 110 A CA 1.810 53.959 52.037 0.187 0.000 0.644 110 A CB -0.840 18.300 19.000 0.234 0.000 0.805 110 A HN 0.842 nan 8.150 nan 0.000 0.449 111 W N 0.280 121.557 121.300 -0.037 0.000 2.494 111 W HA -0.033 4.627 4.660 -0.000 0.000 0.286 111 W C 2.281 178.745 176.519 -0.091 0.000 1.218 111 W CA 1.220 58.471 57.345 -0.157 0.000 1.313 111 W CB -0.042 29.293 29.460 -0.209 0.000 1.105 111 W HN 0.260 nan 8.180 nan 0.000 0.561 112 R N 0.606 121.271 120.500 0.276 0.000 2.081 112 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 112 R C 1.582 177.811 176.300 -0.119 0.000 1.131 112 R CA 2.163 58.304 56.100 0.070 0.000 0.960 112 R CB -0.853 29.562 30.300 0.192 0.000 0.856 112 R HN 0.335 nan 8.270 nan 0.000 0.436 113 N N -0.661 118.020 118.700 -0.032 0.000 2.354 113 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 113 N C 1.064 176.539 175.510 -0.057 0.000 1.021 113 N CA 0.443 53.476 53.050 -0.028 0.000 0.887 113 N CB 0.284 38.792 38.487 0.036 0.000 0.974 113 N HN 0.109 nan 8.380 nan 0.000 0.437 114 R N -0.904 119.528 120.500 -0.112 0.000 2.549 114 R HA 0.295 4.635 4.340 -0.000 0.000 0.344 114 R C -0.003 176.076 176.300 -0.368 0.000 0.979 114 R CA 0.126 56.166 56.100 -0.100 0.000 1.140 114 R CB 0.654 31.108 30.300 0.256 0.000 1.377 114 R HN 0.256 nan 8.270 nan 0.000 0.541 115 c N -0.517 117.713 118.600 -0.616 0.000 4.049 115 c HA 0.216 4.786 4.570 -0.000 0.000 0.493 115 c C 0.828 174.374 174.090 -0.907 0.000 1.535 115 c CA -0.522 55.351 56.329 -0.759 0.000 2.218 115 c CB 0.687 42.611 42.510 -0.976 0.000 3.323 115 c HN 0.136 nan 8.230 nan 0.000 0.654 116 K N 1.886 121.590 120.400 -1.160 0.000 2.402 116 K HA 0.357 4.677 4.320 -0.000 0.000 0.285 116 K C 0.865 177.220 176.600 -0.408 0.000 1.054 116 K CA 1.221 56.938 56.287 -0.950 0.000 1.001 116 K CB -0.094 31.898 32.500 -0.847 0.000 0.946 116 K HN 0.626 nan 8.250 nan 0.000 0.473 117 G N 3.000 111.651 108.800 -0.250 0.000 2.289 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 117 G C -0.121 174.716 174.900 -0.104 0.000 1.089 117 G CA 0.506 45.529 45.100 -0.127 0.000 0.939 117 G HN 0.779 nan 8.290 nan 0.000 0.499 118 T N -3.440 111.057 114.554 -0.096 0.000 2.864 118 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 118 T C -0.399 174.290 174.700 -0.017 0.000 1.166 118 T CA -0.146 61.922 62.100 -0.054 0.000 1.007 118 T CB 2.152 70.987 68.868 -0.054 0.000 1.219 118 T HN 0.039 nan 8.240 nan 0.000 0.506 119 D N 1.669 122.061 120.400 -0.013 0.000 2.662 119 D HA 0.098 4.738 4.640 -0.000 0.000 0.228 119 D C 1.826 178.146 176.300 0.034 0.000 1.090 119 D CA -0.046 53.951 54.000 -0.005 0.000 1.118 119 D CB -0.525 40.252 40.800 -0.039 0.000 1.129 119 D HN 0.555 nan 8.370 nan 0.000 0.472 120 V N 0.612 120.589 119.914 0.106 0.000 2.720 120 V HA -0.254 3.866 4.120 -0.000 0.000 0.256 120 V C 2.128 178.378 176.094 0.261 0.000 1.082 120 V CA 1.374 63.830 62.300 0.259 0.000 1.101 120 V CB -0.852 31.104 31.823 0.222 0.000 0.693 120 V HN 0.420 nan 8.190 nan 0.000 0.479 121 Q N 0.784 120.666 119.800 0.138 0.000 2.226 121 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 121 Q C 2.215 178.265 176.000 0.083 0.000 0.975 121 Q CA 1.591 57.462 55.803 0.113 0.000 0.866 121 Q CB -0.320 28.458 28.738 0.066 0.000 0.915 121 Q HN 0.763 nan 8.270 nan 0.000 0.440 122 A N -0.508 122.309 122.820 -0.005 0.000 2.125 122 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 122 A C 1.186 178.672 177.584 -0.164 0.000 1.156 122 A CA 0.794 52.742 52.037 -0.148 0.000 0.671 122 A CB -0.833 17.980 19.000 -0.311 0.000 0.794 122 A HN 0.627 nan 8.150 nan 0.000 0.459 123 W N -0.304 121.038 121.300 0.071 0.000 2.770 123 W HA 0.146 4.806 4.660 -0.000 0.000 0.256 123 W C 1.704 178.275 176.519 0.086 0.000 1.291 123 W CA 0.634 58.039 57.345 0.099 0.000 1.396 123 W CB -0.017 29.513 29.460 0.117 0.000 1.114 123 W HN 0.498 nan 8.180 nan 0.000 0.637 124 I N -2.880 117.838 120.570 0.248 0.000 4.181 124 I HA 0.310 4.480 4.170 -0.000 0.000 0.331 124 I C 0.816 176.993 176.117 0.100 0.000 1.312 124 I CA -0.412 60.985 61.300 0.162 0.000 1.146 124 I CB -0.288 37.794 38.000 0.136 0.000 1.074 124 I HN -0.380 nan 8.210 nan 0.000 0.402 125 R N 2.704 123.248 120.500 0.073 0.000 2.484 125 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 125 R C 0.950 177.274 176.300 0.040 0.000 1.023 125 R CA 1.007 57.132 56.100 0.041 0.000 1.037 125 R CB 0.323 30.632 30.300 0.015 0.000 0.951 125 R HN 0.603 nan 8.270 nan 0.000 0.418 126 G N 1.693 110.515 108.800 0.036 0.000 2.163 126 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.213 126 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.213 126 G C 0.121 175.048 174.900 0.045 0.000 0.991 126 G CA -0.391 44.730 45.100 0.035 0.000 0.653 126 G HN 0.621 nan 8.290 nan 0.000 0.518 127 c N -0.369 118.261 118.600 0.049 0.000 2.354 127 c HA 0.777 5.347 4.570 -0.000 0.000 0.381 127 c C 1.250 175.361 174.090 0.036 0.000 1.240 127 c CA -0.697 55.661 56.329 0.049 0.000 2.089 127 c CB 1.493 44.038 42.510 0.057 0.000 2.234 127 c HN 0.452 nan 8.230 nan 0.000 0.544 128 R N 1.306 121.824 120.500 0.031 0.000 3.559 128 R HA 0.466 4.806 4.340 -0.000 0.000 0.273 128 R C -0.824 175.487 176.300 0.017 0.000 1.423 128 R CA -0.027 56.086 56.100 0.022 0.000 1.581 128 R CB -0.407 29.905 30.300 0.020 0.000 1.338 128 R HN 0.683 nan 8.270 nan 0.000 0.667 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502