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 4lym_1_A 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 1 K CB 0.000 32.362 32.500 -0.230 0.000 1.064 2 V N 5.354 125.277 119.914 0.016 0.000 2.334 2 V HA 0.395 4.507 4.120 -0.012 0.000 0.267 2 V C -0.229 175.913 176.094 0.080 0.000 1.040 2 V CA -0.465 61.905 62.300 0.118 0.000 0.866 2 V CB -0.159 31.722 31.823 0.097 0.000 1.019 2 V HN 0.503 nan 8.190 nan 0.000 0.468 3 F N 2.397 122.362 119.950 0.025 0.000 2.378 3 F HA 0.651 5.181 4.527 0.004 0.000 0.319 3 F C 1.228 176.963 175.800 -0.109 0.000 1.155 3 F CA 0.035 57.987 58.000 -0.081 0.000 1.157 3 F CB 0.761 39.651 39.000 -0.184 0.000 1.252 3 F HN 0.514 nan 8.300 nan 0.000 0.550 4 G N 0.561 109.404 108.800 0.073 0.000 2.451 4 G HA2 0.288 4.241 3.960 -0.012 0.000 0.303 4 G HA3 0.288 4.241 3.960 -0.012 0.000 0.303 4 G C 0.656 175.445 174.900 -0.185 0.000 1.166 4 G CA -0.627 44.476 45.100 0.005 0.000 0.884 4 G HN 0.714 nan 8.290 nan 0.000 0.514 5 R N 0.014 120.425 120.500 -0.147 0.000 2.073 5 R HA -0.111 4.222 4.340 -0.012 0.000 0.234 5 R C 2.224 178.445 176.300 -0.132 0.000 1.134 5 R CA 1.997 57.959 56.100 -0.230 0.000 0.952 5 R CB -0.570 29.825 30.300 0.159 0.000 0.850 5 R HN 0.542 nan 8.270 nan 0.000 0.433 6 c N 0.552 119.133 118.600 -0.033 0.000 2.435 6 c HA -0.017 4.546 4.570 -0.012 0.000 0.279 6 c C 2.550 176.630 174.090 -0.016 0.000 1.321 6 c CA 0.711 57.035 56.329 -0.008 0.000 1.752 6 c CB -0.687 41.832 42.510 0.014 0.000 1.959 6 c HN 0.640 nan 8.230 nan 0.000 0.500 7 E N 0.642 120.839 120.200 -0.005 0.000 2.106 7 E HA -0.203 4.139 4.350 -0.012 0.000 0.192 7 E C 2.062 178.700 176.600 0.063 0.000 0.984 7 E CA 0.926 57.363 56.400 0.062 0.000 0.806 7 E CB -0.152 29.611 29.700 0.106 0.000 0.750 7 E HN 0.482 nan 8.360 nan 0.000 0.458 8 L N 1.030 122.189 121.223 -0.107 0.000 2.056 8 L HA -0.015 4.317 4.340 -0.012 0.000 0.207 8 L C 2.287 179.001 176.870 -0.260 0.000 1.078 8 L CA 2.169 56.774 54.840 -0.391 0.000 0.749 8 L CB -0.857 40.791 42.059 -0.685 0.000 0.901 8 L HN 0.163 nan 8.230 nan 0.000 0.433 9 A N -0.369 122.354 122.820 -0.161 0.000 1.933 9 A HA -0.102 4.211 4.320 -0.012 0.000 0.218 9 A C 2.467 180.020 177.584 -0.053 0.000 1.175 9 A CA 1.840 53.830 52.037 -0.077 0.000 0.628 9 A CB -1.163 17.831 19.000 -0.009 0.000 0.814 9 A HN 0.587 nan 8.150 nan 0.000 0.444 10 A N -0.025 122.775 122.820 -0.033 0.000 1.883 10 A HA 0.093 4.406 4.320 -0.012 0.000 0.217 10 A C 2.536 180.108 177.584 -0.020 0.000 1.186 10 A CA 2.376 54.405 52.037 -0.014 0.000 0.624 10 A CB -1.116 17.887 19.000 0.006 0.000 0.822 10 A HN 1.106 nan 8.150 nan 0.000 0.444 11 A N -1.099 121.713 122.820 -0.013 0.000 1.898 11 A HA -0.083 4.229 4.320 -0.012 0.000 0.216 11 A C 2.274 179.889 177.584 0.051 0.000 1.181 11 A CA 1.814 53.869 52.037 0.030 0.000 0.620 11 A CB -0.491 18.544 19.000 0.058 0.000 0.819 11 A HN 0.527 nan 8.150 nan 0.000 0.442 12 M N -1.051 118.498 119.600 -0.084 0.000 2.117 12 M HA -0.137 4.336 4.480 -0.012 0.000 0.262 12 M C 2.289 178.519 176.300 -0.115 0.000 1.065 12 M CA 1.442 56.652 55.300 -0.150 0.000 1.114 12 M CB -0.123 32.353 32.600 -0.208 0.000 1.361 12 M HN 0.236 nan 8.290 nan 0.000 0.408 13 K N 0.395 120.749 120.400 -0.076 0.000 1.991 13 K HA -0.162 4.151 4.320 -0.012 0.000 0.212 13 K C 2.008 178.569 176.600 -0.065 0.000 1.049 13 K CA 1.523 57.778 56.287 -0.054 0.000 0.932 13 K CB -0.531 31.952 32.500 -0.028 0.000 0.717 13 K HN 0.196 nan 8.250 nan 0.000 0.441 14 R N 0.460 120.913 120.500 -0.079 0.000 2.133 14 R HA -0.165 4.167 4.340 -0.012 0.000 0.247 14 R C 1.335 177.493 176.300 -0.236 0.000 1.151 14 R CA 1.639 57.646 56.100 -0.155 0.000 0.971 14 R CB -0.465 29.734 30.300 -0.169 0.000 0.866 14 R HN 0.407 nan 8.270 nan 0.000 0.447 15 H N -1.416 117.581 119.070 -0.123 0.000 2.592 15 H HA 0.186 4.733 4.556 -0.014 0.000 0.291 15 H C 0.847 176.058 175.328 -0.194 0.000 1.052 15 H CA 0.523 56.477 56.048 -0.156 0.000 1.175 15 H CB 0.150 29.790 29.762 -0.202 0.000 1.378 15 H HN 0.491 nan 8.280 nan 0.000 0.576 16 G N 0.844 109.603 108.800 -0.068 0.000 2.249 16 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.273 16 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.273 16 G C 0.847 175.686 174.900 -0.102 0.000 1.036 16 G CA 0.488 45.556 45.100 -0.053 0.000 0.824 16 G HN 0.498 nan 8.290 nan 0.000 0.504 17 L N -0.680 120.395 121.223 -0.247 0.000 2.375 17 L HA 0.142 4.474 4.340 -0.012 0.000 0.215 17 L C 1.282 178.050 176.870 -0.171 0.000 1.108 17 L CA 0.266 54.811 54.840 -0.492 0.000 0.830 17 L CB 0.013 41.481 42.059 -0.986 0.000 0.959 17 L HN 0.261 nan 8.230 nan 0.000 0.457 18 D N 1.297 121.688 120.400 -0.014 0.000 2.358 18 D HA -0.042 4.590 4.640 -0.012 0.000 0.258 18 D C 0.553 176.952 176.300 0.165 0.000 1.223 18 D CA 0.465 54.537 54.000 0.121 0.000 0.886 18 D CB 0.139 40.990 40.800 0.085 0.000 1.120 18 D HN 0.041 nan 8.370 nan 0.000 0.482 19 N N 2.554 121.406 118.700 0.252 0.000 2.782 19 N HA -0.302 4.430 4.740 -0.012 0.000 0.251 19 N C -0.858 174.793 175.510 0.234 0.000 1.101 19 N CA 0.317 53.496 53.050 0.214 0.000 0.764 19 N CB -1.530 37.019 38.487 0.103 0.000 1.122 19 N HN 0.551 nan 8.380 nan 0.000 0.561 20 Y N 1.825 122.254 120.300 0.215 0.000 2.465 20 Y HA 0.115 4.658 4.550 -0.011 0.000 0.331 20 Y C 1.435 177.531 175.900 0.326 0.000 1.102 20 Y CA 0.441 58.645 58.100 0.173 0.000 1.358 20 Y CB 0.402 38.882 38.460 0.033 0.000 1.213 20 Y HN 0.089 nan 8.280 nan 0.000 0.525 21 R N 4.359 124.756 120.500 -0.171 0.000 3.502 21 R HA -0.240 4.093 4.340 -0.012 0.000 0.266 21 R C 0.919 177.195 176.300 -0.040 0.000 1.077 21 R CA 0.956 56.995 56.100 -0.102 0.000 0.718 21 R CB -1.780 28.515 30.300 -0.008 0.000 1.120 21 R HN 1.344 nan 8.270 nan 0.000 0.457 22 G N -1.282 107.487 108.800 -0.052 0.000 2.143 22 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.248 22 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.248 22 G C -0.366 174.415 174.900 -0.199 0.000 0.991 22 G CA 0.499 45.517 45.100 -0.136 0.000 0.689 22 G HN 0.444 nan 8.290 nan 0.000 0.522 23 Y N 1.906 122.296 120.300 0.150 0.000 2.417 23 Y HA 0.533 5.075 4.550 -0.012 0.000 0.336 23 Y C 1.168 177.223 175.900 0.257 0.000 0.961 23 Y CA -0.335 57.819 58.100 0.091 0.000 1.215 23 Y CB 1.130 39.465 38.460 -0.209 0.000 1.120 23 Y HN 0.407 nan 8.280 nan 0.000 0.499 24 S N 2.799 118.669 115.700 0.284 0.000 2.569 24 S HA -0.029 4.433 4.470 -0.012 0.000 0.274 24 S C 1.301 176.119 174.600 0.364 0.000 1.353 24 S CA -0.533 57.827 58.200 0.267 0.000 1.023 24 S CB 0.618 63.927 63.200 0.182 0.000 0.876 24 S HN 0.887 nan 8.310 nan 0.000 0.540 25 L N 1.927 123.342 121.223 0.320 0.000 2.127 25 L HA -0.064 4.268 4.340 -0.012 0.000 0.211 25 L C 2.616 179.654 176.870 0.281 0.000 1.089 25 L CA 1.769 56.811 54.840 0.336 0.000 0.757 25 L CB -1.323 40.850 42.059 0.190 0.000 0.899 25 L HN 1.050 nan 8.230 nan 0.000 0.434 26 G N -0.742 108.203 108.800 0.241 0.000 2.471 26 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.219 26 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.219 26 G C 1.343 176.346 174.900 0.172 0.000 1.125 26 G CA 0.397 45.656 45.100 0.265 0.000 0.775 26 G HN 0.397 nan 8.290 nan 0.000 0.548 27 N N 0.395 119.166 118.700 0.118 0.000 2.058 27 N HA -0.130 4.602 4.740 -0.012 0.000 0.191 27 N C 2.016 177.371 175.510 -0.259 0.000 1.037 27 N CA 1.327 54.378 53.050 0.003 0.000 0.848 27 N CB -0.333 38.086 38.487 -0.115 0.000 1.021 27 N HN 0.570 nan 8.380 nan 0.000 0.422 28 W N 1.460 122.675 121.300 -0.142 0.000 2.335 28 W HA -0.122 4.530 4.660 -0.013 0.000 0.311 28 W C 2.431 178.793 176.519 -0.262 0.000 1.213 28 W CA 0.318 57.498 57.345 -0.275 0.000 1.274 28 W CB -0.818 28.509 29.460 -0.221 0.000 1.148 28 W HN -0.167 nan 8.180 nan 0.000 0.498 29 V N -0.559 119.370 119.914 0.024 0.000 2.379 29 V HA -0.315 3.797 4.120 -0.012 0.000 0.245 29 V C 2.189 178.085 176.094 -0.331 0.000 1.044 29 V CA 1.665 63.936 62.300 -0.048 0.000 1.036 29 V CB -1.274 30.594 31.823 0.075 0.000 0.664 29 V HN 0.443 nan 8.190 nan 0.000 0.453 30 c N 0.494 118.698 118.600 -0.660 0.000 2.413 30 c HA -0.150 4.413 4.570 -0.012 0.000 0.276 30 c C 3.127 176.870 174.090 -0.578 0.000 1.236 30 c CA 1.015 56.647 56.329 -1.162 0.000 1.735 30 c CB -1.224 40.839 42.510 -0.744 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.588 123.231 122.820 -0.295 0.000 1.873 31 A HA -0.012 4.301 4.320 -0.012 0.000 0.218 31 A C 2.522 179.947 177.584 -0.265 0.000 1.193 31 A CA 2.784 54.679 52.037 -0.235 0.000 0.629 31 A CB -1.427 17.285 19.000 -0.481 0.000 0.826 31 A HN 0.930 nan 8.150 nan 0.000 0.447 32 A N -0.290 122.383 122.820 -0.245 0.000 1.892 32 A HA -0.234 4.079 4.320 -0.012 0.000 0.218 32 A C 2.091 179.544 177.584 -0.219 0.000 1.188 32 A CA 2.707 54.677 52.037 -0.111 0.000 0.631 32 A CB -0.507 18.530 19.000 0.062 0.000 0.822 32 A HN 0.478 nan 8.150 nan 0.000 0.447 33 K N -0.502 119.554 120.400 -0.574 0.000 1.991 33 K HA -0.131 4.182 4.320 -0.012 0.000 0.212 33 K C 1.373 177.464 176.600 -0.849 0.000 1.049 33 K CA 1.995 57.540 56.287 -1.236 0.000 0.932 33 K CB -0.787 30.688 32.500 -1.710 0.000 0.717 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 1.111 120.864 119.950 -0.329 0.000 2.512 34 F HA 0.109 4.630 4.527 -0.010 0.000 0.296 34 F C 2.111 177.846 175.800 -0.107 0.000 1.110 34 F CA 0.603 58.496 58.000 -0.180 0.000 1.446 34 F CB -0.114 38.797 39.000 -0.147 0.000 1.092 34 F HN 0.119 nan 8.300 nan 0.000 0.554 35 E N -0.405 119.812 120.200 0.029 0.000 2.075 35 E HA -0.031 4.311 4.350 -0.012 0.000 0.190 35 E C 2.059 178.675 176.600 0.028 0.000 0.969 35 E CA 1.599 58.032 56.400 0.054 0.000 0.815 35 E CB -0.299 29.431 29.700 0.051 0.000 0.776 35 E HN 0.374 nan 8.360 nan 0.000 0.457 36 S N -0.782 114.903 115.700 -0.025 0.000 2.687 36 S HA 0.062 4.525 4.470 -0.012 0.000 0.247 36 S C 0.486 175.066 174.600 -0.034 0.000 1.050 36 S CA 0.403 58.605 58.200 0.004 0.000 1.063 36 S CB 0.043 63.271 63.200 0.048 0.000 1.039 36 S HN 0.185 nan 8.310 nan 0.000 0.580 37 N N 1.109 119.710 118.700 -0.165 0.000 2.740 37 N HA -0.236 4.497 4.740 -0.012 0.000 0.248 37 N C -0.436 174.965 175.510 -0.183 0.000 1.062 37 N CA 0.882 53.718 53.050 -0.357 0.000 0.704 37 N CB -2.190 36.175 38.487 -0.205 0.000 0.968 37 N HN 0.481 nan 8.380 nan 0.000 0.547 38 F N -3.836 116.093 119.950 -0.035 0.000 2.926 38 F HA -0.233 4.286 4.527 -0.013 0.000 0.288 38 F C 0.593 176.456 175.800 0.105 0.000 0.756 38 F CA 0.751 58.761 58.000 0.018 0.000 1.292 38 F CB -2.193 36.833 39.000 0.042 0.000 1.482 38 F HN 0.509 nan 8.300 nan 0.000 0.400 39 N N 0.876 119.717 118.700 0.234 0.000 2.485 39 N HA 0.283 5.016 4.740 -0.012 0.000 0.243 39 N C 1.242 176.849 175.510 0.163 0.000 0.987 39 N CA 0.682 53.839 53.050 0.178 0.000 0.940 39 N CB 1.163 39.717 38.487 0.112 0.000 1.122 39 N HN 0.227 nan 8.380 nan 0.000 0.509 40 T N 0.761 115.433 114.554 0.198 0.000 2.897 40 T HA -0.174 4.169 4.350 -0.012 0.000 0.271 40 T C 0.840 175.617 174.700 0.128 0.000 1.084 40 T CA 1.309 63.513 62.100 0.172 0.000 1.123 40 T CB -0.070 68.920 68.868 0.203 0.000 0.865 40 T HN 0.605 nan 8.240 nan 0.000 0.496 41 Q N 0.756 120.620 119.800 0.107 0.000 2.247 41 Q HA 0.526 4.859 4.340 -0.012 0.000 0.204 41 Q C 0.691 176.739 176.000 0.080 0.000 0.872 41 Q CA -0.215 55.645 55.803 0.094 0.000 0.951 41 Q CB 0.338 29.120 28.738 0.073 0.000 1.099 41 Q HN 0.656 nan 8.270 nan 0.000 0.501 42 A N 2.001 124.867 122.820 0.076 0.000 2.488 42 A HA 0.305 4.618 4.320 -0.012 0.000 0.249 42 A C 0.457 178.056 177.584 0.024 0.000 1.083 42 A CA 0.214 52.279 52.037 0.046 0.000 0.768 42 A CB 0.114 19.143 19.000 0.049 0.000 1.017 42 A HN 0.248 nan 8.150 nan 0.000 0.496 43 T N 0.478 115.013 114.554 -0.032 0.000 2.907 43 T HA 0.739 5.081 4.350 -0.012 0.000 0.292 43 T C -0.883 173.737 174.700 -0.133 0.000 1.043 43 T CA -1.065 60.944 62.100 -0.152 0.000 1.003 43 T CB 1.562 70.307 68.868 -0.205 0.000 1.084 43 T HN 0.569 nan 8.240 nan 0.000 0.483 44 N N 1.036 119.622 118.700 -0.191 0.000 2.537 44 N HA 0.296 5.029 4.740 -0.012 0.000 0.281 44 N C -1.403 174.035 175.510 -0.120 0.000 1.097 44 N CA -0.674 52.312 53.050 -0.106 0.000 0.964 44 N CB 2.928 41.389 38.487 -0.044 0.000 1.588 44 N HN 0.668 nan 8.380 nan 0.000 0.511 45 R N 1.364 121.815 120.500 -0.082 0.000 2.308 45 R HA 0.331 4.663 4.340 -0.012 0.000 0.305 45 R C -0.376 175.906 176.300 -0.030 0.000 1.053 45 R CA -0.153 55.910 56.100 -0.062 0.000 0.957 45 R CB 0.491 30.765 30.300 -0.044 0.000 1.022 45 R HN 0.529 nan 8.270 nan 0.000 0.461 46 N N 0.228 118.917 118.700 -0.019 0.000 2.476 46 N HA 0.158 4.891 4.740 -0.012 0.000 0.276 46 N C 0.693 176.201 175.510 -0.003 0.000 1.204 46 N CA -0.364 52.685 53.050 -0.002 0.000 0.974 46 N CB 1.284 39.779 38.487 0.013 0.000 1.204 46 N HN 0.655 nan 8.380 nan 0.000 0.543 47 T N -1.788 112.768 114.554 0.002 0.000 2.684 47 T HA -0.241 4.102 4.350 -0.012 0.000 0.267 47 T C 1.203 175.901 174.700 -0.005 0.000 1.036 47 T CA 1.567 63.668 62.100 0.000 0.000 1.148 47 T CB -0.503 68.368 68.868 0.004 0.000 0.863 47 T HN 0.737 nan 8.240 nan 0.000 0.436 48 D N 1.881 122.279 120.400 -0.004 0.000 2.403 48 D HA 0.108 4.741 4.640 -0.012 0.000 0.227 48 D C 1.698 177.983 176.300 -0.025 0.000 0.995 48 D CA 0.907 54.897 54.000 -0.016 0.000 0.928 48 D CB -0.985 39.803 40.800 -0.019 0.000 0.887 48 D HN 0.721 nan 8.370 nan 0.000 0.529 49 G N -0.110 108.679 108.800 -0.018 0.000 2.217 49 G HA2 -0.299 3.653 3.960 -0.012 0.000 0.246 49 G HA3 -0.299 3.653 3.960 -0.012 0.000 0.246 49 G C 0.453 175.346 174.900 -0.013 0.000 0.990 49 G CA 0.549 45.639 45.100 -0.017 0.000 0.627 49 G HN 0.882 nan 8.290 nan 0.000 0.522 50 S N -0.325 115.366 115.700 -0.014 0.000 2.624 50 S HA 0.728 5.191 4.470 -0.012 0.000 0.263 50 S C 0.067 174.678 174.600 0.019 0.000 1.287 50 S CA 0.848 59.052 58.200 0.006 0.000 0.990 50 S CB 1.911 65.102 63.200 -0.016 0.000 0.950 50 S HN 0.738 nan 8.310 nan 0.000 0.561 51 T N 1.290 115.880 114.554 0.060 0.000 2.900 51 T HA 0.465 4.808 4.350 -0.012 0.000 0.295 51 T C -1.578 173.051 174.700 -0.119 0.000 1.044 51 T CA -0.713 61.320 62.100 -0.113 0.000 0.995 51 T CB 1.423 70.110 68.868 -0.302 0.000 1.072 51 T HN 0.630 nan 8.240 nan 0.000 0.473 52 D N 1.516 121.787 120.400 -0.216 0.000 2.198 52 D HA 0.432 5.065 4.640 -0.012 0.000 0.245 52 D C -1.004 175.192 176.300 -0.173 0.000 1.079 52 D CA 0.078 54.054 54.000 -0.040 0.000 0.854 52 D CB 1.058 41.877 40.800 0.031 0.000 1.148 52 D HN 0.424 nan 8.370 nan 0.000 0.456 53 Y N 0.248 120.613 120.300 0.107 0.000 2.406 53 Y HA 0.497 5.039 4.550 -0.014 0.000 0.340 53 Y C 0.994 176.950 175.900 0.092 0.000 0.975 53 Y CA -0.446 57.708 58.100 0.089 0.000 1.056 53 Y CB 2.268 40.777 38.460 0.081 0.000 1.210 53 Y HN 0.640 nan 8.280 nan 0.000 0.448 54 G N 1.766 110.699 108.800 0.221 0.000 2.681 54 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.220 54 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.220 54 G C 0.559 175.530 174.900 0.119 0.000 1.353 54 G CA -0.072 45.123 45.100 0.159 0.000 0.872 54 G HN 0.804 nan 8.290 nan 0.000 0.557 55 I N -0.287 120.336 120.570 0.089 0.000 2.185 55 I HA -0.104 4.059 4.170 -0.012 0.000 0.246 55 I C 2.064 178.193 176.117 0.020 0.000 1.088 55 I CA 2.298 63.626 61.300 0.047 0.000 1.347 55 I CB -0.110 37.878 38.000 -0.021 0.000 1.041 55 I HN 0.402 nan 8.210 nan 0.000 0.415 56 L N 0.189 121.439 121.223 0.045 0.000 3.014 56 L HA 0.232 4.564 4.340 -0.012 0.000 0.263 56 L C 0.006 177.073 176.870 0.328 0.000 1.207 56 L CA -0.205 54.666 54.840 0.052 0.000 1.017 56 L CB 0.145 42.176 42.059 -0.046 0.000 1.360 56 L HN 0.134 nan 8.230 nan 0.000 0.560 57 Q N 1.322 121.270 119.800 0.247 0.000 2.431 57 Q HA -0.190 4.143 4.340 -0.012 0.000 0.344 57 Q C -0.072 176.114 176.000 0.310 0.000 1.384 57 Q CA 0.971 56.931 55.803 0.262 0.000 0.984 57 Q CB -1.491 27.391 28.738 0.240 0.000 1.204 57 Q HN 0.523 nan 8.270 nan 0.000 0.392 58 I N 1.058 121.811 120.570 0.306 0.000 2.556 58 I HA 0.035 4.197 4.170 -0.012 0.000 0.284 58 I C 1.281 177.611 176.117 0.355 0.000 1.114 58 I CA 0.102 61.563 61.300 0.268 0.000 1.418 58 I CB 0.448 38.567 38.000 0.198 0.000 1.394 58 I HN 0.186 nan 8.210 nan 0.000 0.552 59 N N 3.898 122.833 118.700 0.391 0.000 2.499 59 N HA 0.047 4.780 4.740 -0.012 0.000 0.281 59 N C 0.939 176.671 175.510 0.369 0.000 1.098 59 N CA -0.191 53.083 53.050 0.373 0.000 0.979 59 N CB 1.471 40.157 38.487 0.331 0.000 1.121 59 N HN 0.686 nan 8.380 nan 0.000 0.466 60 S N 3.377 119.244 115.700 0.278 0.000 2.474 60 S HA -0.131 4.332 4.470 -0.012 0.000 0.235 60 S C 1.747 176.332 174.600 -0.025 0.000 0.997 60 S CA 0.461 58.755 58.200 0.157 0.000 0.949 60 S CB -0.046 63.276 63.200 0.204 0.000 0.766 60 S HN 0.729 nan 8.310 nan 0.000 0.517 61 R N 0.084 120.506 120.500 -0.129 0.000 2.115 61 R HA -0.022 4.311 4.340 -0.012 0.000 0.230 61 R C 1.265 177.083 176.300 -0.802 0.000 1.111 61 R CA 1.721 57.519 56.100 -0.504 0.000 0.976 61 R CB -0.157 29.763 30.300 -0.633 0.000 0.870 61 R HN 0.634 nan 8.270 nan 0.000 0.445 62 W N -2.907 118.219 121.300 -0.290 0.000 3.283 62 W HA 0.249 4.901 4.660 -0.013 0.000 0.235 62 W C 1.130 177.297 176.519 -0.586 0.000 1.123 62 W CA -0.822 56.154 57.345 -0.616 0.000 1.534 62 W CB -0.082 28.633 29.460 -1.242 0.000 0.839 62 W HN -0.013 nan 8.180 nan 0.000 0.734 63 W N 0.223 121.654 121.300 0.218 0.000 2.808 63 W HA 0.268 4.921 4.660 -0.012 0.000 0.266 63 W C 0.817 177.369 176.519 0.054 0.000 1.247 63 W CA -0.012 57.407 57.345 0.123 0.000 1.440 63 W CB -0.212 29.312 29.460 0.106 0.000 1.040 63 W HN -0.294 nan 8.180 nan 0.000 0.606 64 c N -0.941 117.772 118.600 0.189 0.000 3.171 64 c HA 0.548 5.111 4.570 -0.012 0.000 0.308 64 c C -0.500 173.582 174.090 -0.013 0.000 1.334 64 c CA -1.247 55.118 56.329 0.061 0.000 1.473 64 c CB 1.198 43.712 42.510 0.006 0.000 1.866 64 c HN 0.222 nan 8.230 nan 0.000 0.465 65 N N 1.299 119.968 118.700 -0.051 0.000 2.425 65 N HA 0.289 5.021 4.740 -0.012 0.000 0.268 65 N C -0.482 174.966 175.510 -0.103 0.000 0.991 65 N CA 0.052 53.065 53.050 -0.062 0.000 0.931 65 N CB 1.316 39.778 38.487 -0.042 0.000 1.130 65 N HN 0.944 nan 8.380 nan 0.000 0.493 66 D N 2.489 122.844 120.400 -0.075 0.000 2.469 66 D HA 0.160 4.793 4.640 -0.012 0.000 0.213 66 D C 1.122 177.416 176.300 -0.009 0.000 1.135 66 D CA 0.244 54.207 54.000 -0.062 0.000 0.834 66 D CB -0.096 40.698 40.800 -0.010 0.000 1.009 66 D HN 0.764 nan 8.370 nan 0.000 0.507 67 G N 2.021 110.811 108.800 -0.017 0.000 2.212 67 G HA2 -0.386 3.566 3.960 -0.012 0.000 0.266 67 G HA3 -0.386 3.566 3.960 -0.012 0.000 0.266 67 G C 0.868 175.766 174.900 -0.003 0.000 0.978 67 G CA 0.559 45.653 45.100 -0.010 0.000 0.632 67 G HN 0.645 nan 8.290 nan 0.000 0.537 68 R N -0.746 119.758 120.500 0.007 0.000 2.637 68 R HA 0.508 4.840 4.340 -0.012 0.000 0.446 68 R C -0.295 176.003 176.300 -0.004 0.000 1.024 68 R CA 0.333 56.437 56.100 0.006 0.000 1.080 68 R CB -0.347 29.967 30.300 0.024 0.000 1.421 68 R HN 0.149 nan 8.270 nan 0.000 0.593 69 T N 1.804 116.343 114.554 -0.024 0.000 3.064 69 T HA 0.371 4.713 4.350 -0.012 0.000 0.367 69 T C -2.688 171.960 174.700 -0.087 0.000 1.202 69 T CA -1.619 60.448 62.100 -0.055 0.000 1.133 69 T CB 1.561 70.394 68.868 -0.058 0.000 1.074 69 T HN 0.004 nan 8.240 nan 0.000 0.519 70 P HA 0.298 nan 4.420 nan 0.000 0.266 70 P C 0.985 178.213 177.300 -0.119 0.000 1.215 70 P CA 0.577 63.628 63.100 -0.082 0.000 0.763 70 P CB 0.219 31.883 31.700 -0.061 0.000 0.806 71 G N 2.143 110.872 108.800 -0.119 0.000 2.314 71 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.292 71 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.292 71 G C 0.293 175.044 174.900 -0.248 0.000 1.059 71 G CA 0.217 45.227 45.100 -0.150 0.000 0.982 71 G HN 0.747 nan 8.290 nan 0.000 0.505 72 S N -1.029 114.526 115.700 -0.241 0.000 2.610 72 S HA 0.644 5.107 4.470 -0.012 0.000 0.273 72 S C 1.567 176.021 174.600 -0.242 0.000 1.274 72 S CA -0.164 57.858 58.200 -0.296 0.000 1.023 72 S CB 0.791 63.879 63.200 -0.188 0.000 0.962 72 S HN 0.460 nan 8.310 nan 0.000 0.523 73 R N 1.944 122.292 120.500 -0.254 0.000 2.335 73 R HA 0.192 4.525 4.340 -0.012 0.000 0.210 73 R C 0.111 176.377 176.300 -0.057 0.000 0.892 73 R CA 0.096 56.126 56.100 -0.115 0.000 1.048 73 R CB -0.572 29.718 30.300 -0.017 0.000 1.067 73 R HN 0.764 nan 8.270 nan 0.000 0.524 74 N N 1.330 120.004 118.700 -0.042 0.000 2.714 74 N HA -0.171 4.562 4.740 -0.012 0.000 0.252 74 N C 0.461 176.006 175.510 0.059 0.000 1.014 74 N CA 0.080 53.140 53.050 0.017 0.000 0.735 74 N CB -0.675 37.813 38.487 0.003 0.000 0.924 74 N HN 0.102 nan 8.380 nan 0.000 0.540 75 L N -0.754 120.517 121.223 0.080 0.000 2.131 75 L HA -0.074 4.258 4.340 -0.012 0.000 0.210 75 L C 2.036 179.049 176.870 0.238 0.000 1.092 75 L CA 1.384 56.312 54.840 0.147 0.000 0.759 75 L CB -0.872 41.236 42.059 0.083 0.000 0.903 75 L HN 0.664 nan 8.230 nan 0.000 0.435 76 c N -0.636 118.134 118.600 0.284 0.000 2.626 76 c HA 0.168 4.731 4.570 -0.012 0.000 0.266 76 c C 1.080 175.235 174.090 0.108 0.000 1.317 76 c CA -0.536 55.911 56.329 0.196 0.000 1.716 76 c CB -2.061 40.557 42.510 0.180 0.000 1.819 76 c HN 0.643 nan 8.230 nan 0.000 0.578 77 N N 0.306 119.059 118.700 0.089 0.000 2.705 77 N HA -0.189 4.543 4.740 -0.012 0.000 0.255 77 N C -0.937 174.591 175.510 0.031 0.000 1.008 77 N CA 0.430 53.509 53.050 0.049 0.000 0.742 77 N CB -0.745 37.764 38.487 0.037 0.000 0.906 77 N HN 0.462 nan 8.380 nan 0.000 0.541 78 I N -0.079 120.508 120.570 0.028 0.000 2.865 78 I HA 0.517 4.679 4.170 -0.012 0.000 0.302 78 I C -2.328 173.774 176.117 -0.025 0.000 1.140 78 I CA -2.633 58.669 61.300 0.003 0.000 1.021 78 I CB 1.981 39.989 38.000 0.014 0.000 1.233 78 I HN -0.159 nan 8.210 nan 0.000 0.427 79 P HA 0.149 nan 4.420 nan 0.000 0.276 79 P C 0.605 177.820 177.300 -0.143 0.000 1.235 79 P CA -0.028 63.023 63.100 -0.082 0.000 0.772 79 P CB 0.649 32.313 31.700 -0.060 0.000 0.871 80 c N 1.876 120.313 118.600 -0.272 0.000 2.409 80 c HA -0.125 4.438 4.570 -0.012 0.000 0.284 80 c C 2.839 176.694 174.090 -0.392 0.000 1.354 80 c CA 1.495 57.520 56.329 -0.508 0.000 1.787 80 c CB -2.098 39.631 42.510 -1.302 0.000 1.900 80 c HN 0.687 nan 8.230 nan 0.000 0.520 81 S N 2.109 117.677 115.700 -0.220 0.000 2.399 81 S HA -0.078 4.385 4.470 -0.012 0.000 0.231 81 S C 1.950 176.534 174.600 -0.027 0.000 1.022 81 S CA 1.222 59.379 58.200 -0.072 0.000 0.983 81 S CB -0.527 62.655 63.200 -0.030 0.000 0.803 81 S HN 0.664 nan 8.310 nan 0.000 0.480 82 A N 1.519 124.316 122.820 -0.039 0.000 2.125 82 A HA 0.213 4.526 4.320 -0.012 0.000 0.219 82 A C 2.127 179.711 177.584 -0.000 0.000 1.156 82 A CA 0.936 52.964 52.037 -0.015 0.000 0.671 82 A CB -0.704 18.284 19.000 -0.020 0.000 0.794 82 A HN 0.579 nan 8.150 nan 0.000 0.459 83 L N -0.916 120.308 121.223 0.001 0.000 2.492 83 L HA 0.061 4.393 4.340 -0.012 0.000 0.223 83 L C 1.540 178.460 176.870 0.084 0.000 1.132 83 L CA 0.332 55.198 54.840 0.042 0.000 0.850 83 L CB -0.146 41.946 42.059 0.054 0.000 0.966 83 L HN 0.382 nan 8.230 nan 0.000 0.454 84 L N -1.344 119.934 121.223 0.093 0.000 2.592 84 L HA 0.103 4.436 4.340 -0.012 0.000 0.227 84 L C 1.344 178.264 176.870 0.084 0.000 1.127 84 L CA -0.191 54.714 54.840 0.109 0.000 0.884 84 L CB -0.025 42.108 42.059 0.124 0.000 1.065 84 L HN 0.095 nan 8.230 nan 0.000 0.457 85 S N -0.588 115.152 115.700 0.066 0.000 2.572 85 S HA 0.042 4.505 4.470 -0.012 0.000 0.279 85 S C 1.468 176.116 174.600 0.080 0.000 1.341 85 S CA -0.261 57.972 58.200 0.055 0.000 1.043 85 S CB 1.346 64.568 63.200 0.036 0.000 0.887 85 S HN 0.211 nan 8.310 nan 0.000 0.516 86 S N 1.867 117.602 115.700 0.059 0.000 2.383 86 S HA -0.101 4.361 4.470 -0.012 0.000 0.229 86 S C 0.602 175.270 174.600 0.114 0.000 1.030 86 S CA 1.253 59.479 58.200 0.044 0.000 1.002 86 S CB -0.390 62.797 63.200 -0.021 0.000 0.829 86 S HN 0.886 nan 8.310 nan 0.000 0.467 87 D N 1.443 121.900 120.400 0.096 0.000 2.380 87 D HA 0.141 4.773 4.640 -0.012 0.000 0.230 87 D C 0.835 177.169 176.300 0.056 0.000 1.154 87 D CA -0.558 53.504 54.000 0.102 0.000 0.859 87 D CB 0.272 41.110 40.800 0.063 0.000 1.045 87 D HN 0.365 nan 8.370 nan 0.000 0.495 88 I N 1.015 121.601 120.570 0.027 0.000 3.605 88 I HA 0.001 4.164 4.170 -0.012 0.000 0.301 88 I C 1.117 177.045 176.117 -0.316 0.000 1.267 88 I CA -0.190 61.029 61.300 -0.134 0.000 1.236 88 I CB -0.335 37.532 38.000 -0.220 0.000 1.010 88 I HN 0.077 nan 8.210 nan 0.000 0.491 89 T N 2.009 116.402 114.554 -0.269 0.000 2.555 89 T HA -0.266 4.077 4.350 -0.012 0.000 0.264 89 T C 2.172 176.750 174.700 -0.204 0.000 1.083 89 T CA 2.306 64.228 62.100 -0.297 0.000 1.179 89 T CB -0.471 68.389 68.868 -0.012 0.000 0.863 89 T HN 0.644 nan 8.240 nan 0.000 0.412 90 A N 1.269 124.025 122.820 -0.106 0.000 1.948 90 A HA -0.168 4.145 4.320 -0.012 0.000 0.220 90 A C 2.612 180.139 177.584 -0.096 0.000 1.177 90 A CA 2.305 54.296 52.037 -0.076 0.000 0.636 90 A CB -0.966 18.013 19.000 -0.035 0.000 0.815 90 A HN 0.468 nan 8.150 nan 0.000 0.449 91 S N -0.627 115.005 115.700 -0.113 0.000 2.355 91 S HA -0.118 4.345 4.470 -0.012 0.000 0.222 91 S C 1.900 176.391 174.600 -0.183 0.000 1.031 91 S CA 1.336 59.474 58.200 -0.103 0.000 0.993 91 S CB -0.550 62.597 63.200 -0.089 0.000 0.859 91 S HN 0.354 nan 8.310 nan 0.000 0.453 92 V N 2.860 122.595 119.914 -0.298 0.000 2.332 92 V HA -0.260 3.852 4.120 -0.012 0.000 0.248 92 V C 1.956 177.843 176.094 -0.344 0.000 1.055 92 V CA 1.821 63.890 62.300 -0.385 0.000 1.038 92 V CB -0.979 30.546 31.823 -0.497 0.000 0.651 92 V HN 0.506 nan 8.190 nan 0.000 0.450 93 N N -1.038 117.511 118.700 -0.252 0.000 2.142 93 N HA -0.212 4.520 4.740 -0.012 0.000 0.186 93 N C 1.945 177.362 175.510 -0.155 0.000 1.023 93 N CA 1.561 54.497 53.050 -0.190 0.000 0.852 93 N CB -0.267 38.154 38.487 -0.110 0.000 0.998 93 N HN 0.534 nan 8.380 nan 0.000 0.424 94 c N 0.952 119.478 118.600 -0.124 0.000 2.446 94 c HA 0.106 4.669 4.570 -0.012 0.000 0.277 94 c C 2.887 176.868 174.090 -0.182 0.000 1.275 94 c CA 0.909 57.178 56.329 -0.100 0.000 1.727 94 c CB -1.140 41.345 42.510 -0.042 0.000 2.010 94 c HN 0.463 nan 8.230 nan 0.000 0.486 95 A N 0.300 123.042 122.820 -0.130 0.000 1.972 95 A HA -0.180 4.132 4.320 -0.012 0.000 0.219 95 A C 2.186 179.726 177.584 -0.073 0.000 1.169 95 A CA 1.811 53.852 52.037 0.006 0.000 0.635 95 A CB -0.570 18.465 19.000 0.059 0.000 0.810 95 A HN 0.777 nan 8.150 nan 0.000 0.446 96 K N 0.034 120.279 120.400 -0.259 0.000 2.097 96 K HA -0.130 4.183 4.320 -0.012 0.000 0.206 96 K C 1.899 178.476 176.600 -0.038 0.000 1.049 96 K CA 1.498 57.592 56.287 -0.322 0.000 0.933 96 K CB -0.114 32.033 32.500 -0.587 0.000 0.717 96 K HN 0.504 nan 8.250 nan 0.000 0.442 97 K N 0.623 120.973 120.400 -0.083 0.000 2.103 97 K HA -0.056 4.257 4.320 -0.012 0.000 0.204 97 K C 2.126 178.613 176.600 -0.188 0.000 1.052 97 K CA 1.056 57.322 56.287 -0.036 0.000 0.945 97 K CB -0.191 32.324 32.500 0.025 0.000 0.722 97 K HN 0.146 nan 8.250 nan 0.000 0.443 98 I N 1.134 121.397 120.570 -0.512 0.000 2.142 98 I HA -0.241 3.922 4.170 -0.012 0.000 0.240 98 I C 2.494 178.449 176.117 -0.270 0.000 1.078 98 I CA 0.937 61.778 61.300 -0.766 0.000 1.343 98 I CB -0.462 36.907 38.000 -1.052 0.000 1.046 98 I HN -0.074 nan 8.210 nan 0.000 0.405 99 V N -0.112 119.790 119.914 -0.019 0.000 2.594 99 V HA -0.227 3.885 4.120 -0.012 0.000 0.253 99 V C 2.368 178.557 176.094 0.158 0.000 1.069 99 V CA 2.114 64.501 62.300 0.146 0.000 1.082 99 V CB -0.037 32.037 31.823 0.418 0.000 0.680 99 V HN 0.366 nan 8.190 nan 0.000 0.469 100 S N -0.531 115.263 115.700 0.156 0.000 2.489 100 S HA -0.108 4.355 4.470 -0.012 0.000 0.228 100 S C 1.436 176.088 174.600 0.087 0.000 0.995 100 S CA 1.019 59.305 58.200 0.142 0.000 0.934 100 S CB -0.276 63.022 63.200 0.162 0.000 0.771 100 S HN 0.760 nan 8.310 nan 0.000 0.522 101 D N 0.917 121.355 120.400 0.065 0.000 2.108 101 D HA -0.044 4.589 4.640 -0.012 0.000 0.190 101 D C 1.658 177.978 176.300 0.035 0.000 0.995 101 D CA 1.944 55.984 54.000 0.067 0.000 0.834 101 D CB -0.123 40.738 40.800 0.102 0.000 0.967 101 D HN 0.469 nan 8.370 nan 0.000 0.446 102 G N -1.826 106.989 108.800 0.024 0.000 4.044 102 G HA2 -0.111 3.842 3.960 -0.012 0.000 0.189 102 G HA3 -0.111 3.842 3.960 -0.012 0.000 0.189 102 G C 0.521 175.437 174.900 0.027 0.000 0.838 102 G CA 0.023 45.136 45.100 0.021 0.000 0.876 102 G HN 0.249 nan 8.290 nan 0.000 0.419 103 N N 1.322 120.031 118.700 0.015 0.000 2.276 103 N HA 0.422 5.154 4.740 -0.012 0.000 0.212 103 N C 1.498 177.032 175.510 0.040 0.000 1.127 103 N CA 0.512 53.578 53.050 0.027 0.000 0.834 103 N CB 1.000 39.488 38.487 0.001 0.000 1.014 103 N HN 0.704 nan 8.380 nan 0.000 0.491 104 G N 1.929 110.767 108.800 0.062 0.000 2.627 104 G HA2 -0.398 3.554 3.960 -0.012 0.000 0.312 104 G HA3 -0.398 3.554 3.960 -0.012 0.000 0.312 104 G C 0.760 175.572 174.900 -0.147 0.000 1.299 104 G CA 0.406 45.564 45.100 0.097 0.000 0.989 104 G HN 0.263 nan 8.290 nan 0.000 0.547 105 M N 1.548 120.816 119.600 -0.553 0.000 2.659 105 M HA 0.045 4.517 4.480 -0.012 0.000 0.243 105 M C 1.935 178.068 176.300 -0.279 0.000 1.111 105 M CA 0.349 55.150 55.300 -0.831 0.000 1.070 105 M CB -0.285 30.887 32.600 -2.380 0.000 1.525 105 M HN 0.448 nan 8.290 nan 0.000 0.517 106 N N 0.962 119.650 118.700 -0.019 0.000 2.520 106 N HA -0.064 4.669 4.740 -0.012 0.000 0.185 106 N C 1.585 177.159 175.510 0.107 0.000 1.068 106 N CA 0.924 54.117 53.050 0.239 0.000 0.911 106 N CB -0.030 38.585 38.487 0.214 0.000 0.961 106 N HN 0.349 nan 8.380 nan 0.000 0.446 107 A N 0.142 122.925 122.820 -0.061 0.000 2.019 107 A HA -0.110 4.203 4.320 -0.012 0.000 0.219 107 A C 0.626 178.014 177.584 -0.327 0.000 1.164 107 A CA 0.627 52.497 52.037 -0.278 0.000 0.644 107 A CB -0.192 18.469 19.000 -0.565 0.000 0.805 107 A HN 0.284 nan 8.150 nan 0.000 0.449 108 W N -0.039 121.260 121.300 -0.003 0.000 2.278 108 W HA 0.372 5.025 4.660 -0.012 0.000 0.317 108 W C 1.151 177.738 176.519 0.113 0.000 1.030 108 W CA -0.726 56.644 57.345 0.042 0.000 1.334 108 W CB 1.034 30.495 29.460 0.002 0.000 1.215 108 W HN 0.067 nan 8.180 nan 0.000 0.405 109 V N 4.769 124.830 119.914 0.246 0.000 2.324 109 V HA -0.337 3.776 4.120 -0.012 0.000 0.250 109 V C 1.980 178.168 176.094 0.156 0.000 1.060 109 V CA 3.173 65.573 62.300 0.166 0.000 1.042 109 V CB -0.395 31.491 31.823 0.104 0.000 0.650 109 V HN 0.567 nan 8.190 nan 0.000 0.450 110 A N -1.017 121.916 122.820 0.188 0.000 1.940 110 A HA -0.268 4.045 4.320 -0.012 0.000 0.219 110 A C 1.966 179.640 177.584 0.150 0.000 1.176 110 A CA 2.039 54.159 52.037 0.138 0.000 0.631 110 A CB -1.152 17.955 19.000 0.179 0.000 0.814 110 A HN 0.939 nan 8.150 nan 0.000 0.446 111 W N 0.327 121.653 121.300 0.044 0.000 2.381 111 W HA -0.105 4.547 4.660 -0.013 0.000 0.301 111 W C 2.364 178.874 176.519 -0.016 0.000 1.205 111 W CA 1.681 59.009 57.345 -0.028 0.000 1.285 111 W CB -0.151 29.240 29.460 -0.116 0.000 1.133 111 W HN 0.228 nan 8.180 nan 0.000 0.521 112 R N 0.318 120.893 120.500 0.126 0.000 2.091 112 R HA -0.189 4.144 4.340 -0.012 0.000 0.238 112 R C 1.518 177.680 176.300 -0.230 0.000 1.136 112 R CA 1.901 57.945 56.100 -0.092 0.000 0.959 112 R CB -0.595 29.790 30.300 0.143 0.000 0.856 112 R HN 0.227 nan 8.270 nan 0.000 0.437 113 N N -0.093 118.522 118.700 -0.142 0.000 2.424 113 N HA -0.024 4.708 4.740 -0.012 0.000 0.178 113 N C 0.830 176.210 175.510 -0.217 0.000 1.060 113 N CA 0.776 53.736 53.050 -0.149 0.000 0.901 113 N CB 0.320 38.756 38.487 -0.086 0.000 0.979 113 N HN 0.312 nan 8.380 nan 0.000 0.451 114 R N -1.764 118.573 120.500 -0.273 0.000 2.555 114 R HA 0.350 4.683 4.340 -0.012 0.000 0.312 114 R C 0.654 176.803 176.300 -0.251 0.000 0.938 114 R CA 0.051 55.941 56.100 -0.349 0.000 1.112 114 R CB 0.191 30.076 30.300 -0.692 0.000 1.535 114 R HN 0.106 nan 8.270 nan 0.000 0.525 115 c N 0.971 119.362 118.600 -0.348 0.000 2.374 115 c HA 0.228 4.791 4.570 -0.012 0.000 0.412 115 c C 1.131 174.893 174.090 -0.547 0.000 1.421 115 c CA -0.252 55.870 56.329 -0.345 0.000 2.484 115 c CB 0.206 42.515 42.510 -0.335 0.000 2.598 115 c HN 0.277 nan 8.230 nan 0.000 0.584 116 K N 1.187 120.898 120.400 -1.149 0.000 2.548 116 K HA 0.126 4.439 4.320 -0.012 0.000 0.277 116 K C 1.207 177.557 176.600 -0.417 0.000 1.001 116 K CA 1.339 56.975 56.287 -1.086 0.000 1.102 116 K CB -0.168 31.626 32.500 -1.176 0.000 0.848 116 K HN 0.748 nan 8.250 nan 0.000 0.487 117 G N 2.526 111.206 108.800 -0.200 0.000 2.186 117 G HA2 -0.332 3.621 3.960 -0.012 0.000 0.266 117 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.266 117 G C 0.254 175.122 174.900 -0.053 0.000 0.982 117 G CA 1.185 46.231 45.100 -0.091 0.000 0.670 117 G HN 0.851 nan 8.290 nan 0.000 0.533 118 T N -2.739 111.793 114.554 -0.038 0.000 2.912 118 T HA 0.531 4.873 4.350 -0.012 0.000 0.280 118 T C -0.076 174.667 174.700 0.072 0.000 0.989 118 T CA 0.124 62.236 62.100 0.020 0.000 0.995 118 T CB 2.074 70.972 68.868 0.051 0.000 1.077 118 T HN 0.105 nan 8.240 nan 0.000 0.531 119 D N 1.200 121.648 120.400 0.080 0.000 2.508 119 D HA 0.193 4.825 4.640 -0.012 0.000 0.224 119 D C 1.535 177.933 176.300 0.163 0.000 1.171 119 D CA -0.393 53.659 54.000 0.087 0.000 1.006 119 D CB -0.237 40.587 40.800 0.039 0.000 1.073 119 D HN 0.530 nan 8.370 nan 0.000 0.513 120 V N 0.956 121.019 119.914 0.247 0.000 3.186 120 V HA -0.160 3.953 4.120 -0.012 0.000 0.270 120 V C 1.738 178.061 176.094 0.382 0.000 1.149 120 V CA 1.001 63.565 62.300 0.440 0.000 1.160 120 V CB -0.466 31.554 31.823 0.327 0.000 0.758 120 V HN 0.478 nan 8.190 nan 0.000 0.516 121 Q N 0.527 120.455 119.800 0.213 0.000 2.230 121 Q HA 0.018 4.351 4.340 -0.012 0.000 0.202 121 Q C 2.394 178.454 176.000 0.100 0.000 0.963 121 Q CA 1.462 57.355 55.803 0.150 0.000 0.866 121 Q CB -0.127 28.670 28.738 0.098 0.000 0.931 121 Q HN 0.788 nan 8.270 nan 0.000 0.452 122 A N -0.344 122.485 122.820 0.014 0.000 2.070 122 A HA -0.172 4.140 4.320 -0.012 0.000 0.220 122 A C 1.449 178.920 177.584 -0.188 0.000 1.159 122 A CA 0.755 52.709 52.037 -0.138 0.000 0.656 122 A CB -0.907 17.931 19.000 -0.270 0.000 0.800 122 A HN 0.485 nan 8.150 nan 0.000 0.453 123 W N 0.160 121.502 121.300 0.070 0.000 2.392 123 W HA -0.029 4.623 4.660 -0.014 0.000 0.279 123 W C 1.807 178.364 176.519 0.063 0.000 1.225 123 W CA 1.049 58.441 57.345 0.078 0.000 1.233 123 W CB -0.159 29.358 29.460 0.095 0.000 1.122 123 W HN 0.505 nan 8.180 nan 0.000 0.561 124 I N -1.981 118.728 120.570 0.231 0.000 4.025 124 I HA 0.398 4.560 4.170 -0.012 0.000 0.336 124 I C 0.600 176.765 176.117 0.080 0.000 1.390 124 I CA -0.574 60.811 61.300 0.143 0.000 1.099 124 I CB -0.123 37.956 38.000 0.132 0.000 1.049 124 I HN -0.394 nan 8.210 nan 0.000 0.394 125 R N 1.938 122.470 120.500 0.053 0.000 2.590 125 R HA 0.440 4.772 4.340 -0.012 0.000 0.274 125 R C 1.282 177.593 176.300 0.018 0.000 1.061 125 R CA 1.461 57.574 56.100 0.022 0.000 1.081 125 R CB 0.573 30.871 30.300 -0.004 0.000 0.984 125 R HN 0.528 nan 8.270 nan 0.000 0.448 126 G N 1.381 110.191 108.800 0.016 0.000 2.225 126 G HA2 -0.315 3.637 3.960 -0.012 0.000 0.254 126 G HA3 -0.315 3.637 3.960 -0.012 0.000 0.254 126 G C 0.068 174.979 174.900 0.019 0.000 0.988 126 G CA 0.162 45.270 45.100 0.013 0.000 0.625 126 G HN 0.678 nan 8.290 nan 0.000 0.527 127 c N 1.970 120.586 118.600 0.026 0.000 2.632 127 c HA 0.562 5.125 4.570 -0.012 0.000 0.415 127 c C 1.183 175.285 174.090 0.020 0.000 1.332 127 c CA -0.789 55.556 56.329 0.025 0.000 1.874 127 c CB 0.724 43.254 42.510 0.033 0.000 2.596 127 c HN 0.417 nan 8.230 nan 0.000 0.590 128 R N 3.492 124.001 120.500 0.015 0.000 2.429 128 R HA 0.455 4.788 4.340 -0.012 0.000 0.302 128 R C -0.537 175.771 176.300 0.012 0.000 1.268 128 R CA 0.304 56.411 56.100 0.012 0.000 1.090 128 R CB -0.499 29.806 30.300 0.009 0.000 1.102 128 R HN 0.751 nan 8.270 nan 0.000 0.522 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502