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 1vhw_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATPHINAQMG DFADVVLMPG DPLRAKYIAE NFLDNAVQVC DVRNMFGYTG DATA SEQUENCE TYKGRRISVM GHGMGIPSCS IYVTELIKDY GVKKIIRVGS CGAVNEGIKV DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD YKMVKAAEEA AKARGIDVKV DATA SEQUENCE GNLFSAELFY TPDPSMFDVM DKYGIVGVEM EAAGIYGVAA EYGAKALAIC DATA SEQUENCE TVSDHIKTGE QTXXXERQNT FNEMIEIALD SVLIGDQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.102 52.037 0.109 0.000 0.836 2 A CB 0.000 19.058 19.000 0.097 0.000 0.831 3 T N 0.019 114.654 114.554 0.136 0.000 2.936 3 T HA 0.689 5.038 4.350 -0.001 0.000 0.282 3 T C -2.022 172.689 174.700 0.018 0.000 1.003 3 T CA -1.586 60.565 62.100 0.084 0.000 1.005 3 T CB 1.015 69.985 68.868 0.170 0.000 1.097 3 T HN 0.270 nan 8.240 nan 0.000 0.532 4 P HA -0.009 nan 4.420 nan 0.000 0.220 4 P C 0.528 177.540 177.300 -0.481 0.000 1.148 4 P CA 1.209 64.108 63.100 -0.334 0.000 0.803 4 P CB -0.059 31.331 31.700 -0.517 0.000 0.782 5 H N -2.640 116.457 119.070 0.046 0.000 2.827 5 H HA 0.367 4.922 4.556 -0.001 0.000 0.269 5 H C 0.456 175.897 175.328 0.189 0.000 1.031 5 H CA -0.124 55.966 56.048 0.070 0.000 1.202 5 H CB 0.384 30.083 29.762 -0.105 0.000 1.511 5 H HN 0.057 nan 8.280 nan 0.000 0.517 6 I N 2.398 123.125 120.570 0.263 0.000 2.478 6 I HA 0.128 4.297 4.170 -0.001 0.000 0.287 6 I C -0.594 175.657 176.117 0.223 0.000 1.042 6 I CA -0.984 60.474 61.300 0.263 0.000 1.067 6 I CB 1.647 39.814 38.000 0.278 0.000 1.233 6 I HN 0.196 nan 8.210 nan 0.000 0.431 7 N N 5.749 124.542 118.700 0.154 0.000 3.209 7 N HA 0.425 5.164 4.740 -0.001 0.000 0.309 7 N C -0.535 175.034 175.510 0.098 0.000 1.384 7 N CA -0.343 52.777 53.050 0.118 0.000 1.173 7 N CB 0.725 39.256 38.487 0.072 0.000 1.460 7 N HN 0.566 nan 8.380 nan 0.000 0.534 8 A N -0.601 122.319 122.820 0.167 0.000 2.347 8 A HA 0.877 5.196 4.320 -0.001 0.000 0.301 8 A C -0.186 177.580 177.584 0.303 0.000 1.163 8 A CA -0.433 51.670 52.037 0.111 0.000 0.860 8 A CB 0.700 19.649 19.000 -0.085 0.000 1.367 8 A HN 0.559 nan 8.150 nan 0.000 0.461 9 Q N -0.533 119.418 119.800 0.251 0.000 2.399 9 Q HA 0.732 5.071 4.340 -0.001 0.000 0.276 9 Q C -0.287 175.928 176.000 0.357 0.000 1.098 9 Q CA -0.746 55.218 55.803 0.269 0.000 0.827 9 Q CB 1.042 29.852 28.738 0.120 0.000 1.386 9 Q HN 1.500 nan 8.270 nan 0.000 0.443 10 M N 1.385 121.137 119.600 0.253 0.000 2.248 10 M HA 0.406 4.885 4.480 -0.001 0.000 0.343 10 M C 1.308 177.724 176.300 0.195 0.000 1.243 10 M CA 2.070 57.514 55.300 0.240 0.000 1.025 10 M CB -0.323 32.329 32.600 0.087 0.000 1.759 10 M HN 1.828 nan 8.290 nan 0.000 0.452 11 G N 3.145 112.078 108.800 0.221 0.000 2.213 11 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.236 11 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.236 11 G C 0.650 175.604 174.900 0.091 0.000 0.991 11 G CA 0.311 45.493 45.100 0.137 0.000 0.629 11 G HN 0.699 nan 8.290 nan 0.000 0.517 12 D N -0.103 120.336 120.400 0.065 0.000 2.224 12 D HA 0.152 4.791 4.640 -0.001 0.000 0.205 12 D C 0.826 176.952 176.300 -0.291 0.000 0.965 12 D CA 0.652 54.558 54.000 -0.156 0.000 0.852 12 D CB -0.025 40.593 40.800 -0.304 0.000 0.947 12 D HN 0.433 nan 8.370 nan 0.000 0.494 13 F N 0.176 120.134 119.950 0.012 0.000 2.425 13 F HA 0.529 5.056 4.527 -0.000 0.000 0.331 13 F C 0.922 176.748 175.800 0.044 0.000 1.085 13 F CA -1.230 56.771 58.000 0.002 0.000 1.028 13 F CB 1.124 40.105 39.000 -0.031 0.000 1.177 13 F HN -0.248 nan 8.300 nan 0.000 0.487 14 A N 1.022 123.983 122.820 0.234 0.000 2.292 14 A HA 0.183 4.502 4.320 -0.001 0.000 0.265 14 A C 0.914 178.595 177.584 0.161 0.000 1.133 14 A CA 0.007 52.139 52.037 0.158 0.000 0.807 14 A CB -0.008 19.067 19.000 0.125 0.000 1.102 14 A HN 0.808 nan 8.150 nan 0.000 0.502 15 D N -1.230 119.240 120.400 0.115 0.000 2.349 15 D HA 0.063 4.702 4.640 -0.001 0.000 0.224 15 D C -0.059 176.288 176.300 0.078 0.000 1.029 15 D CA 0.389 54.447 54.000 0.096 0.000 0.879 15 D CB -0.312 40.535 40.800 0.078 0.000 0.906 15 D HN 0.083 nan 8.370 nan 0.000 0.528 16 V N 0.846 120.808 119.914 0.081 0.000 2.531 16 V HA 0.407 4.526 4.120 -0.001 0.000 0.301 16 V C -0.445 175.693 176.094 0.074 0.000 1.034 16 V CA -0.972 61.366 62.300 0.063 0.000 0.865 16 V CB 2.288 34.142 31.823 0.051 0.000 0.995 16 V HN -0.083 nan 8.190 nan 0.000 0.424 17 V N 5.902 125.850 119.914 0.056 0.000 2.483 17 V HA 0.476 4.595 4.120 -0.001 0.000 0.297 17 V C -0.492 175.628 176.094 0.042 0.000 1.027 17 V CA -0.642 61.696 62.300 0.064 0.000 0.855 17 V CB 1.760 33.603 31.823 0.034 0.000 0.995 17 V HN 0.612 nan 8.190 nan 0.000 0.424 18 L N 5.899 127.144 121.223 0.037 0.000 2.305 18 L HA 0.584 4.923 4.340 -0.001 0.000 0.281 18 L C 0.008 176.894 176.870 0.026 0.000 1.085 18 L CA 0.547 55.392 54.840 0.008 0.000 0.813 18 L CB 1.026 43.064 42.059 -0.035 0.000 1.157 18 L HN 0.577 nan 8.230 nan 0.000 0.436 19 M N 6.226 125.842 119.600 0.028 0.000 2.124 19 M HA 0.401 4.880 4.480 -0.001 0.000 0.280 19 M C -2.565 173.694 176.300 -0.069 0.000 0.954 19 M CA -1.498 53.810 55.300 0.014 0.000 0.958 19 M CB 2.312 34.983 32.600 0.117 0.000 1.611 19 M HN 0.267 nan 8.290 nan 0.000 0.449 20 P HA 0.315 nan 4.420 nan 0.000 0.281 20 P C 0.339 177.253 177.300 -0.642 0.000 1.281 20 P CA -0.244 62.733 63.100 -0.207 0.000 0.811 20 P CB 1.087 32.780 31.700 -0.012 0.000 1.154 21 G N -0.737 107.739 108.800 -0.540 0.000 2.408 21 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.215 21 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.215 21 G C 0.289 175.021 174.900 -0.280 0.000 1.156 21 G CA 0.465 45.239 45.100 -0.543 0.000 0.793 21 G HN 0.518 nan 8.290 nan 0.000 0.535 22 D N 0.538 120.824 120.400 -0.190 0.000 2.277 22 D HA 0.220 4.859 4.640 -0.001 0.000 0.249 22 D C -1.015 175.216 176.300 -0.115 0.000 1.134 22 D CA -2.507 51.408 54.000 -0.141 0.000 0.863 22 D CB 2.103 42.831 40.800 -0.121 0.000 1.143 22 D HN 0.010 nan 8.370 nan 0.000 0.458 23 P HA -0.112 nan 4.420 nan 0.000 0.220 23 P C 1.671 179.009 177.300 0.063 0.000 1.148 23 P CA 0.743 63.788 63.100 -0.092 0.000 0.803 23 P CB 0.407 31.908 31.700 -0.332 0.000 0.782 24 L N -0.958 120.268 121.223 0.005 0.000 2.217 24 L HA -0.015 4.324 4.340 -0.001 0.000 0.211 24 L C 2.908 179.836 176.870 0.096 0.000 1.107 24 L CA 1.001 55.898 54.840 0.095 0.000 0.783 24 L CB -0.553 41.521 42.059 0.025 0.000 0.919 24 L HN -0.112 nan 8.230 nan 0.000 0.442 25 R N -0.202 120.318 120.500 0.032 0.000 2.153 25 R HA -0.025 4.314 4.340 -0.001 0.000 0.218 25 R C 2.415 178.831 176.300 0.194 0.000 1.072 25 R CA 0.996 57.128 56.100 0.054 0.000 0.990 25 R CB -0.204 30.074 30.300 -0.035 0.000 0.889 25 R HN 0.311 nan 8.270 nan 0.000 0.452 26 A N 1.531 124.454 122.820 0.172 0.000 1.898 26 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 26 A C 2.042 179.704 177.584 0.129 0.000 1.181 26 A CA 1.388 53.552 52.037 0.213 0.000 0.620 26 A CB -0.307 18.866 19.000 0.288 0.000 0.819 26 A HN 0.199 nan 8.150 nan 0.000 0.442 27 K N -1.569 118.937 120.400 0.175 0.000 2.026 27 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 27 K C 1.968 178.502 176.600 -0.110 0.000 1.048 27 K CA 1.872 58.069 56.287 -0.151 0.000 0.929 27 K CB -0.452 32.169 32.500 0.202 0.000 0.713 27 K HN 0.513 nan 8.250 nan 0.000 0.439 28 Y N 1.406 121.692 120.300 -0.023 0.000 2.165 28 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 28 Y C 1.784 177.763 175.900 0.131 0.000 1.155 28 Y CA 1.840 59.964 58.100 0.040 0.000 1.164 28 Y CB -0.109 38.389 38.460 0.063 0.000 0.978 28 Y HN 0.052 nan 8.280 nan 0.000 0.513 29 I N 0.117 120.839 120.570 0.252 0.000 2.179 29 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 29 I C 2.717 178.880 176.117 0.078 0.000 1.088 29 I CA 1.231 62.664 61.300 0.221 0.000 1.357 29 I CB -0.795 37.285 38.000 0.134 0.000 1.051 29 I HN 0.349 nan 8.210 nan 0.000 0.409 30 A N 0.509 123.268 122.820 -0.101 0.000 1.902 30 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 30 A C 2.203 179.682 177.584 -0.174 0.000 1.181 30 A CA 1.784 53.710 52.037 -0.185 0.000 0.623 30 A CB -0.571 18.110 19.000 -0.532 0.000 0.818 30 A HN 0.476 nan 8.150 nan 0.000 0.443 31 E N -0.481 119.579 120.200 -0.234 0.000 2.158 31 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 31 E C 1.180 177.652 176.600 -0.213 0.000 0.982 31 E CA 0.922 57.202 56.400 -0.199 0.000 0.823 31 E CB -0.086 29.499 29.700 -0.191 0.000 0.766 31 E HN 0.604 nan 8.360 nan 0.000 0.468 32 N N -0.744 117.778 118.700 -0.295 0.000 2.322 32 N HA 0.066 4.805 4.740 -0.001 0.000 0.181 32 N C 0.676 175.851 175.510 -0.558 0.000 1.088 32 N CA 0.455 53.218 53.050 -0.479 0.000 0.885 32 N CB 0.487 38.484 38.487 -0.818 0.000 1.013 32 N HN 0.098 nan 8.380 nan 0.000 0.472 33 F N 0.458 120.318 119.950 -0.150 0.000 2.752 33 F HA 0.377 4.903 4.527 -0.001 0.000 0.310 33 F C 0.700 176.506 175.800 0.010 0.000 1.097 33 F CA -0.041 57.920 58.000 -0.065 0.000 1.238 33 F CB 0.658 39.601 39.000 -0.095 0.000 1.061 33 F HN -0.234 nan 8.300 nan 0.000 0.591 34 L N 0.230 121.533 121.223 0.133 0.000 2.322 34 L HA 0.453 4.792 4.340 -0.001 0.000 0.269 34 L C -0.697 176.204 176.870 0.051 0.000 1.012 34 L CA -1.038 53.873 54.840 0.118 0.000 0.815 34 L CB 1.237 43.348 42.059 0.088 0.000 1.295 34 L HN -0.189 nan 8.230 nan 0.000 0.438 35 D N 1.439 121.872 120.400 0.056 0.000 2.168 35 D HA 0.173 4.812 4.640 -0.001 0.000 0.246 35 D C -0.187 176.121 176.300 0.012 0.000 1.050 35 D CA -0.220 53.790 54.000 0.017 0.000 0.857 35 D CB 1.266 42.071 40.800 0.009 0.000 1.169 35 D HN 0.436 nan 8.370 nan 0.000 0.453 36 N N 0.135 118.833 118.700 -0.003 0.000 2.725 36 N HA -0.187 4.553 4.740 -0.001 0.000 0.251 36 N C -0.467 175.048 175.510 0.008 0.000 1.031 36 N CA 0.618 53.667 53.050 -0.002 0.000 0.720 36 N CB -1.219 37.267 38.487 -0.001 0.000 0.930 36 N HN 0.526 nan 8.380 nan 0.000 0.543 37 A N -0.107 122.718 122.820 0.007 0.000 2.440 37 A HA 0.512 4.831 4.320 -0.001 0.000 0.251 37 A C 0.852 178.470 177.584 0.057 0.000 1.089 37 A CA -0.142 51.914 52.037 0.032 0.000 0.779 37 A CB 0.741 19.741 19.000 -0.000 0.000 1.022 37 A HN 0.542 nan 8.150 nan 0.000 0.492 38 V N 0.906 120.868 119.914 0.081 0.000 2.735 38 V HA 0.580 4.699 4.120 -0.001 0.000 0.310 38 V C -0.250 175.887 176.094 0.071 0.000 1.061 38 V CA -0.920 61.415 62.300 0.057 0.000 0.913 38 V CB 1.376 33.193 31.823 -0.011 0.000 1.005 38 V HN 0.972 nan 8.190 nan 0.000 0.428 39 Q N 1.764 121.564 119.800 0.000 0.000 2.304 39 Q HA 0.440 4.779 4.340 -0.001 0.000 0.260 39 Q C 0.457 176.281 176.000 -0.294 0.000 0.965 39 Q CA 0.122 55.740 55.803 -0.308 0.000 0.898 39 Q CB 1.789 30.286 28.738 -0.401 0.000 1.196 39 Q HN 1.132 nan 8.270 nan 0.000 0.402 40 V N 0.455 120.140 119.914 -0.381 0.000 3.645 40 V HA 0.291 4.410 4.120 -0.001 0.000 0.275 40 V C 0.211 176.139 176.094 -0.278 0.000 1.356 40 V CA 0.173 62.258 62.300 -0.359 0.000 1.051 40 V CB -0.439 31.034 31.823 -0.583 0.000 0.828 40 V HN 0.800 nan 8.190 nan 0.000 0.441 41 C N -0.228 118.930 119.300 -0.237 0.000 3.284 41 C HA 0.862 5.321 4.460 -0.001 0.000 0.338 41 C C -0.694 174.287 174.990 -0.014 0.000 1.237 41 C CA 0.272 59.246 59.018 -0.073 0.000 1.276 41 C CB 1.654 29.417 27.740 0.038 0.000 1.601 41 C HN 0.546 nan 8.230 nan 0.000 0.494 42 D N -0.212 120.239 120.400 0.085 0.000 2.682 42 D HA 0.123 4.762 4.640 -0.001 0.000 0.291 42 D C -0.183 176.223 176.300 0.176 0.000 1.585 42 D CA -0.143 53.992 54.000 0.224 0.000 0.845 42 D CB -0.579 40.344 40.800 0.204 0.000 1.323 42 D HN 0.558 nan 8.370 nan 0.000 0.438 43 V N 1.723 121.721 119.914 0.141 0.000 2.694 43 V HA 0.071 4.190 4.120 -0.001 0.000 0.306 43 V C 1.273 177.448 176.094 0.134 0.000 1.054 43 V CA 0.379 62.758 62.300 0.130 0.000 1.161 43 V CB -0.045 31.863 31.823 0.142 0.000 0.916 43 V HN 0.374 nan 8.190 nan 0.000 0.490 44 R N 3.071 123.632 120.500 0.101 0.000 3.863 44 R HA -0.210 4.129 4.340 -0.001 0.000 0.313 44 R C 0.745 177.049 176.300 0.007 0.000 1.202 44 R CA 0.682 56.828 56.100 0.076 0.000 0.852 44 R CB -1.586 28.795 30.300 0.134 0.000 1.292 44 R HN 0.903 nan 8.270 nan 0.000 0.519 45 N N -1.811 116.880 118.700 -0.015 0.000 2.741 45 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 45 N C -0.512 174.741 175.510 -0.428 0.000 1.112 45 N CA 1.809 54.725 53.050 -0.223 0.000 0.750 45 N CB -0.569 37.753 38.487 -0.275 0.000 1.119 45 N HN 0.289 nan 8.380 nan 0.000 0.561 46 M N 1.204 120.715 119.600 -0.149 0.000 2.664 46 M HA 0.332 4.811 4.480 -0.001 0.000 0.332 46 M C -0.630 175.654 176.300 -0.027 0.000 1.354 46 M CA -0.177 55.013 55.300 -0.183 0.000 1.399 46 M CB -0.604 31.875 32.600 -0.200 0.000 1.224 46 M HN 0.075 nan 8.290 nan 0.000 0.479 47 F N 1.631 121.529 119.950 -0.087 0.000 2.529 47 F HA 0.476 5.003 4.527 -0.000 0.000 0.365 47 F C 1.288 176.977 175.800 -0.185 0.000 1.102 47 F CA -0.546 57.356 58.000 -0.163 0.000 1.271 47 F CB 0.661 39.624 39.000 -0.061 0.000 1.120 47 F HN 0.574 nan 8.300 nan 0.000 0.579 48 G N 2.938 111.632 108.800 -0.176 0.000 2.638 48 G HA2 0.612 4.571 3.960 -0.001 0.000 0.302 48 G HA3 0.612 4.571 3.960 -0.001 0.000 0.302 48 G C -2.161 172.471 174.900 -0.447 0.000 1.365 48 G CA -0.457 44.596 45.100 -0.079 0.000 0.987 48 G HN 0.517 nan 8.290 nan 0.000 0.495 49 Y N -0.429 119.886 120.300 0.025 0.000 2.609 49 Y HA 0.763 5.311 4.550 -0.002 0.000 0.342 49 Y C 0.264 176.132 175.900 -0.054 0.000 1.058 49 Y CA -0.893 57.179 58.100 -0.047 0.000 1.055 49 Y CB 2.829 41.284 38.460 -0.009 0.000 1.292 49 Y HN 0.491 nan 8.280 nan 0.000 0.476 50 T N 0.834 115.437 114.554 0.083 0.000 2.991 50 T HA 0.717 5.066 4.350 -0.001 0.000 0.303 50 T C -0.286 174.445 174.700 0.051 0.000 1.015 50 T CA -0.699 61.423 62.100 0.037 0.000 1.007 50 T CB 1.609 70.439 68.868 -0.062 0.000 1.034 50 T HN 1.032 nan 8.240 nan 0.000 0.446 51 G N 1.350 110.189 108.800 0.065 0.000 2.815 51 G HA2 0.795 4.754 3.960 -0.001 0.000 0.305 51 G HA3 0.795 4.754 3.960 -0.001 0.000 0.305 51 G C -0.911 174.031 174.900 0.070 0.000 1.277 51 G CA -0.496 44.638 45.100 0.056 0.000 0.795 51 G HN 0.867 nan 8.290 nan 0.000 0.528 52 T N -2.868 111.730 114.554 0.074 0.000 2.907 52 T HA 0.659 5.008 4.350 -0.001 0.000 0.292 52 T C -1.590 173.201 174.700 0.151 0.000 1.043 52 T CA -0.642 61.513 62.100 0.091 0.000 1.003 52 T CB 2.196 71.092 68.868 0.047 0.000 1.084 52 T HN 0.848 nan 8.240 nan 0.000 0.483 53 Y N 1.374 121.688 120.300 0.024 0.000 2.349 53 Y HA 0.413 4.962 4.550 -0.002 0.000 0.324 53 Y C 0.292 176.203 175.900 0.019 0.000 1.005 53 Y CA -0.759 57.356 58.100 0.026 0.000 1.240 53 Y CB 0.708 39.188 38.460 0.033 0.000 1.117 53 Y HN 0.959 nan 8.280 nan 0.000 0.463 54 K N 4.553 124.685 120.400 -0.446 0.000 3.071 54 K HA -0.246 4.073 4.320 -0.001 0.000 0.265 54 K C 0.912 177.423 176.600 -0.149 0.000 1.060 54 K CA 0.969 57.042 56.287 -0.357 0.000 0.767 54 K CB -1.625 30.582 32.500 -0.487 0.000 1.241 54 K HN 1.309 nan 8.250 nan 0.000 0.486 55 G N -0.020 108.733 108.800 -0.078 0.000 2.234 55 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 55 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 55 G C 0.046 174.948 174.900 0.004 0.000 0.987 55 G CA 0.426 45.509 45.100 -0.029 0.000 0.625 55 G HN 0.287 nan 8.290 nan 0.000 0.532 56 R N 1.190 121.705 120.500 0.025 0.000 2.254 56 R HA 0.375 4.714 4.340 -0.001 0.000 0.318 56 R C 0.436 176.787 176.300 0.085 0.000 1.031 56 R CA -0.644 55.492 56.100 0.060 0.000 0.905 56 R CB 0.316 30.668 30.300 0.085 0.000 1.050 56 R HN 0.294 nan 8.270 nan 0.000 0.456 57 R N 4.390 124.933 120.500 0.071 0.000 2.489 57 R HA 0.230 4.569 4.340 -0.001 0.000 0.287 57 R C -0.103 176.252 176.300 0.092 0.000 1.053 57 R CA 0.384 56.529 56.100 0.075 0.000 1.036 57 R CB 0.356 30.695 30.300 0.065 0.000 0.966 57 R HN 0.510 nan 8.270 nan 0.000 0.432 58 I N 1.138 121.767 120.570 0.098 0.000 2.656 58 I HA 0.165 4.334 4.170 -0.001 0.000 0.292 58 I C -0.359 175.823 176.117 0.108 0.000 1.144 58 I CA -0.478 60.882 61.300 0.099 0.000 1.038 58 I CB 2.544 40.598 38.000 0.090 0.000 1.244 58 I HN 0.488 nan 8.210 nan 0.000 0.420 59 S N 3.669 119.448 115.700 0.132 0.000 2.621 59 S HA 0.717 5.186 4.470 -0.001 0.000 0.302 59 S C -1.018 173.682 174.600 0.166 0.000 1.093 59 S CA -0.638 57.671 58.200 0.181 0.000 1.017 59 S CB 2.624 66.016 63.200 0.321 0.000 1.077 59 S HN 0.392 nan 8.310 nan 0.000 0.517 60 V N 3.531 123.570 119.914 0.209 0.000 2.733 60 V HA 0.774 4.893 4.120 -0.001 0.000 0.306 60 V C -1.276 174.965 176.094 0.245 0.000 1.084 60 V CA -0.452 61.957 62.300 0.182 0.000 0.905 60 V CB 1.636 33.544 31.823 0.142 0.000 1.010 60 V HN 0.952 nan 8.190 nan 0.000 0.424 61 M N 5.126 124.817 119.600 0.152 0.000 2.465 61 M HA 0.723 5.203 4.480 -0.001 0.000 0.284 61 M C -0.106 176.179 176.300 -0.025 0.000 1.212 61 M CA -0.226 55.138 55.300 0.107 0.000 0.910 61 M CB 2.191 34.846 32.600 0.092 0.000 1.725 61 M HN 0.841 nan 8.290 nan 0.000 0.477 62 G N 0.711 109.453 108.800 -0.096 0.000 2.503 62 G HA2 0.359 4.318 3.960 -0.001 0.000 0.257 62 G HA3 0.359 4.318 3.960 -0.001 0.000 0.257 62 G C -0.244 174.447 174.900 -0.348 0.000 1.214 62 G CA -0.080 44.880 45.100 -0.234 0.000 0.839 62 G HN 1.002 nan 8.290 nan 0.000 0.559 63 H N -0.947 117.994 119.070 -0.215 0.000 2.893 63 H HA 0.444 4.999 4.556 -0.001 0.000 0.270 63 H C 1.113 176.406 175.328 -0.058 0.000 1.095 63 H CA -0.243 55.689 56.048 -0.194 0.000 1.186 63 H CB -0.210 29.529 29.762 -0.038 0.000 1.562 63 H HN 1.272 nan 8.280 nan 0.000 0.536 64 G N 0.794 109.636 108.800 0.071 0.000 2.741 64 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.222 64 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.222 64 G C -0.504 174.523 174.900 0.212 0.000 1.364 64 G CA -0.225 44.951 45.100 0.127 0.000 0.866 64 G HN 0.381 nan 8.290 nan 0.000 0.555 65 M N 0.974 120.641 119.600 0.113 0.000 2.268 65 M HA 0.585 5.064 4.480 -0.001 0.000 0.344 65 M C 0.613 176.945 176.300 0.053 0.000 1.106 65 M CA 0.527 55.877 55.300 0.084 0.000 1.010 65 M CB 1.435 34.046 32.600 0.017 0.000 1.649 65 M HN 2.571 nan 8.290 nan 0.000 0.443 66 G N 1.829 110.647 108.800 0.029 0.000 2.663 66 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 66 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 66 G C 0.110 174.980 174.900 -0.050 0.000 1.246 66 G CA -0.880 44.217 45.100 -0.004 0.000 0.795 66 G HN 0.797 nan 8.290 nan 0.000 0.627 67 I N 1.219 121.750 120.570 -0.064 0.000 2.163 67 I HA -0.129 4.040 4.170 -0.001 0.000 0.243 67 I C 0.201 176.270 176.117 -0.079 0.000 1.085 67 I CA 2.095 63.341 61.300 -0.090 0.000 1.347 67 I CB -0.771 37.178 38.000 -0.086 0.000 1.044 67 I HN 0.443 nan 8.210 nan 0.000 0.408 68 P HA -0.151 nan 4.420 nan 0.000 0.217 68 P C 1.875 179.120 177.300 -0.092 0.000 1.150 68 P CA 1.435 64.493 63.100 -0.069 0.000 0.832 68 P CB 0.044 31.714 31.700 -0.051 0.000 0.787 69 S N -0.524 115.143 115.700 -0.055 0.000 2.338 69 S HA -0.179 4.290 4.470 -0.001 0.000 0.218 69 S C 2.154 176.768 174.600 0.024 0.000 1.032 69 S CA 1.732 59.918 58.200 -0.023 0.000 0.999 69 S CB -1.343 61.904 63.200 0.078 0.000 0.905 69 S HN 0.364 nan 8.310 nan 0.000 0.439 70 C N 1.112 120.418 119.300 0.010 0.000 2.419 70 C HA 0.122 4.582 4.460 -0.001 0.000 0.281 70 C C 2.742 177.705 174.990 -0.045 0.000 1.336 70 C CA 0.746 59.759 59.018 -0.008 0.000 1.770 70 C CB -1.814 25.723 27.740 -0.338 0.000 1.929 70 C HN 0.493 nan 8.230 nan 0.000 0.509 71 S N 1.703 117.346 115.700 -0.096 0.000 2.368 71 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 71 S C 1.703 176.213 174.600 -0.150 0.000 1.030 71 S CA 1.863 59.999 58.200 -0.106 0.000 0.999 71 S CB -0.433 62.711 63.200 -0.094 0.000 0.844 71 S HN 0.717 nan 8.310 nan 0.000 0.459 72 I N 0.150 120.576 120.570 -0.240 0.000 2.127 72 I HA -0.234 3.936 4.170 -0.001 0.000 0.241 72 I C 2.080 177.993 176.117 -0.341 0.000 1.075 72 I CA 1.494 62.558 61.300 -0.394 0.000 1.334 72 I CB -0.416 37.142 38.000 -0.737 0.000 1.040 72 I HN 0.266 nan 8.210 nan 0.000 0.405 73 Y N 0.030 120.249 120.300 -0.134 0.000 2.163 73 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 73 Y C 2.552 178.389 175.900 -0.105 0.000 1.136 73 Y CA 1.178 59.225 58.100 -0.087 0.000 1.147 73 Y CB -1.074 37.361 38.460 -0.042 0.000 0.987 73 Y HN -0.099 nan 8.280 nan 0.000 0.509 74 V N -0.761 119.178 119.914 0.042 0.000 2.407 74 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 74 V C 2.168 178.189 176.094 -0.122 0.000 1.055 74 V CA 2.348 64.627 62.300 -0.036 0.000 1.049 74 V CB -1.061 30.741 31.823 -0.034 0.000 0.662 74 V HN 0.456 nan 8.190 nan 0.000 0.455 75 T N -0.468 113.970 114.554 -0.193 0.000 2.746 75 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 75 T C 1.827 176.353 174.700 -0.290 0.000 1.039 75 T CA 1.682 63.551 62.100 -0.384 0.000 1.142 75 T CB -0.218 68.414 68.868 -0.394 0.000 0.866 75 T HN 0.575 nan 8.240 nan 0.000 0.444 76 E N 0.582 120.702 120.200 -0.133 0.000 2.106 76 E HA -0.034 4.316 4.350 -0.001 0.000 0.192 76 E C 2.241 178.882 176.600 0.068 0.000 0.984 76 E CA 0.718 57.111 56.400 -0.012 0.000 0.806 76 E CB -0.247 29.511 29.700 0.097 0.000 0.750 76 E HN 0.411 nan 8.360 nan 0.000 0.458 77 L N 0.573 121.800 121.223 0.007 0.000 2.046 77 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 77 L C 2.380 179.251 176.870 0.002 0.000 1.077 77 L CA 1.029 55.848 54.840 -0.035 0.000 0.747 77 L CB -0.320 41.615 42.059 -0.207 0.000 0.896 77 L HN 0.172 nan 8.230 nan 0.000 0.432 78 I N 0.053 120.586 120.570 -0.060 0.000 2.162 78 I HA -0.281 3.888 4.170 -0.001 0.000 0.238 78 I C 2.653 178.750 176.117 -0.032 0.000 1.076 78 I CA 1.529 62.801 61.300 -0.046 0.000 1.353 78 I CB -0.301 37.647 38.000 -0.087 0.000 1.063 78 I HN 0.284 nan 8.210 nan 0.000 0.408 79 K N 0.016 120.355 120.400 -0.101 0.000 2.228 79 K HA -0.073 4.247 4.320 -0.001 0.000 0.202 79 K C 0.871 177.434 176.600 -0.062 0.000 1.051 79 K CA 1.393 57.657 56.287 -0.037 0.000 0.960 79 K CB -0.011 32.471 32.500 -0.030 0.000 0.743 79 K HN 0.260 nan 8.250 nan 0.000 0.458 80 D N -0.488 119.838 120.400 -0.124 0.000 2.423 80 D HA 0.026 4.665 4.640 -0.001 0.000 0.212 80 D C 0.560 176.561 176.300 -0.499 0.000 1.060 80 D CA 0.510 54.322 54.000 -0.313 0.000 0.872 80 D CB 0.304 40.847 40.800 -0.428 0.000 1.012 80 D HN 0.276 nan 8.370 nan 0.000 0.503 81 Y N 0.048 120.355 120.300 0.011 0.000 2.557 81 Y HA 0.313 4.862 4.550 -0.001 0.000 0.247 81 Y C 1.559 177.493 175.900 0.056 0.000 1.164 81 Y CA -0.126 58.009 58.100 0.059 0.000 1.218 81 Y CB 1.173 39.664 38.460 0.052 0.000 1.210 81 Y HN -0.040 nan 8.280 nan 0.000 0.529 82 G N 0.875 109.741 108.800 0.109 0.000 2.179 82 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 82 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 82 G C 0.019 174.974 174.900 0.092 0.000 1.010 82 G CA 0.303 45.457 45.100 0.090 0.000 0.736 82 G HN 0.137 nan 8.290 nan 0.000 0.513 83 V N 0.618 120.581 119.914 0.083 0.000 2.585 83 V HA 0.206 4.325 4.120 -0.001 0.000 0.296 83 V C 1.474 177.598 176.094 0.050 0.000 1.035 83 V CA 0.538 62.874 62.300 0.059 0.000 1.084 83 V CB 1.399 33.228 31.823 0.010 0.000 0.953 83 V HN 0.301 nan 8.190 nan 0.000 0.483 84 K N 3.141 123.573 120.400 0.053 0.000 2.244 84 K HA 0.246 4.566 4.320 -0.001 0.000 0.200 84 K C 0.266 176.893 176.600 0.045 0.000 1.052 84 K CA 0.642 56.959 56.287 0.050 0.000 0.980 84 K CB 0.386 32.916 32.500 0.050 0.000 0.838 84 K HN 0.523 nan 8.250 nan 0.000 0.481 85 K N 1.078 121.503 120.400 0.042 0.000 2.427 85 K HA 0.449 4.768 4.320 -0.001 0.000 0.252 85 K C -0.798 175.825 176.600 0.038 0.000 0.931 85 K CA -0.547 55.764 56.287 0.039 0.000 0.793 85 K CB 2.382 34.901 32.500 0.033 0.000 1.211 85 K HN -0.177 nan 8.250 nan 0.000 0.426 86 I N 4.201 124.799 120.570 0.046 0.000 2.436 86 I HA 0.388 4.557 4.170 -0.001 0.000 0.289 86 I C -0.385 175.768 176.117 0.059 0.000 1.010 86 I CA -0.622 60.708 61.300 0.049 0.000 1.098 86 I CB 1.524 39.556 38.000 0.054 0.000 1.266 86 I HN 0.573 nan 8.210 nan 0.000 0.434 87 I N 5.961 126.557 120.570 0.043 0.000 2.405 87 I HA 0.326 4.495 4.170 -0.001 0.000 0.280 87 I C 0.519 176.660 176.117 0.039 0.000 1.027 87 I CA -0.659 60.662 61.300 0.035 0.000 1.161 87 I CB 1.079 39.076 38.000 -0.005 0.000 1.300 87 I HN 0.522 nan 8.210 nan 0.000 0.463 88 R N 6.477 127.017 120.500 0.066 0.000 2.401 88 R HA 0.327 4.667 4.340 -0.001 0.000 0.299 88 R C -0.709 175.615 176.300 0.040 0.000 1.064 88 R CA -0.240 55.914 56.100 0.090 0.000 1.000 88 R CB 0.766 31.122 30.300 0.092 0.000 0.973 88 R HN 0.504 nan 8.270 nan 0.000 0.438 89 V N 2.747 122.671 119.914 0.017 0.000 2.266 89 V HA 0.702 4.821 4.120 -0.001 0.000 0.271 89 V C 0.264 176.369 176.094 0.018 0.000 1.032 89 V CA -0.307 61.965 62.300 -0.046 0.000 0.806 89 V CB 0.798 32.530 31.823 -0.152 0.000 1.052 89 V HN 0.872 nan 8.190 nan 0.000 0.449 90 G N 3.181 112.008 108.800 0.046 0.000 3.251 90 G HA2 0.821 4.780 3.960 -0.001 0.000 0.248 90 G HA3 0.821 4.780 3.960 -0.001 0.000 0.248 90 G C -0.515 174.444 174.900 0.099 0.000 1.320 90 G CA -0.219 44.936 45.100 0.092 0.000 0.982 90 G HN 1.086 nan 8.290 nan 0.000 0.575 91 S N -2.187 113.567 115.700 0.090 0.000 2.566 91 S HA 0.754 5.224 4.470 -0.001 0.000 0.298 91 S C -0.255 174.379 174.600 0.058 0.000 1.083 91 S CA -0.341 57.903 58.200 0.075 0.000 0.978 91 S CB 1.015 64.253 63.200 0.063 0.000 1.073 91 S HN 1.828 nan 8.310 nan 0.000 0.491 92 C N -0.531 118.793 119.300 0.039 0.000 3.318 92 C HA 0.985 5.444 4.460 -0.001 0.000 0.322 92 C C 0.244 175.224 174.990 -0.016 0.000 1.398 92 C CA -0.386 58.646 59.018 0.023 0.000 1.339 92 C CB 0.796 28.548 27.740 0.020 0.000 1.668 92 C HN 1.270 nan 8.230 nan 0.000 0.462 93 G N 0.343 109.109 108.800 -0.057 0.000 2.388 93 G HA2 0.779 4.738 3.960 -0.001 0.000 0.330 93 G HA3 0.779 4.738 3.960 -0.001 0.000 0.330 93 G C -0.271 174.504 174.900 -0.209 0.000 1.142 93 G CA 0.083 45.099 45.100 -0.141 0.000 0.908 93 G HN 1.659 nan 8.290 nan 0.000 0.473 94 A N 0.716 123.343 122.820 -0.321 0.000 2.293 94 A HA 0.631 4.950 4.320 -0.001 0.000 0.302 94 A C 1.043 178.207 177.584 -0.699 0.000 1.119 94 A CA 0.007 51.762 52.037 -0.471 0.000 0.823 94 A CB 1.474 20.163 19.000 -0.519 0.000 1.097 94 A HN 1.656 nan 8.150 nan 0.000 0.491 95 V N -1.058 118.588 119.914 -0.447 0.000 3.485 95 V HA 0.286 4.405 4.120 -0.001 0.000 0.280 95 V C 0.311 176.383 176.094 -0.036 0.000 1.495 95 V CA 0.196 62.342 62.300 -0.257 0.000 1.018 95 V CB -0.689 31.067 31.823 -0.112 0.000 0.818 95 V HN 0.757 nan 8.190 nan 0.000 0.436 96 N N 1.170 119.863 118.700 -0.012 0.000 2.361 96 N HA 0.283 5.022 4.740 -0.001 0.000 0.302 96 N C 0.358 176.012 175.510 0.239 0.000 1.074 96 N CA -0.200 52.914 53.050 0.107 0.000 0.850 96 N CB 2.573 41.092 38.487 0.054 0.000 1.228 96 N HN 0.294 nan 8.380 nan 0.000 0.491 97 E N 1.492 121.781 120.200 0.149 0.000 2.409 97 E HA -0.052 4.297 4.350 -0.001 0.000 0.198 97 E C 1.356 177.995 176.600 0.066 0.000 1.024 97 E CA 0.528 56.974 56.400 0.076 0.000 0.861 97 E CB 0.068 29.767 29.700 -0.003 0.000 0.788 97 E HN 0.779 nan 8.360 nan 0.000 0.521 98 G N 0.607 109.448 108.800 0.069 0.000 2.572 98 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.216 98 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.216 98 G C 0.580 175.516 174.900 0.061 0.000 1.133 98 G CA 0.111 45.240 45.100 0.047 0.000 0.791 98 G HN -0.004 nan 8.290 nan 0.000 0.538 99 I N 0.933 121.563 120.570 0.100 0.000 2.392 99 I HA 0.380 4.549 4.170 -0.001 0.000 0.295 99 I C -0.310 175.900 176.117 0.155 0.000 0.985 99 I CA -0.625 60.731 61.300 0.094 0.000 1.221 99 I CB 2.030 40.062 38.000 0.053 0.000 1.366 99 I HN -0.230 nan 8.210 nan 0.000 0.467 100 K N 4.492 124.954 120.400 0.104 0.000 2.221 100 K HA 0.598 4.917 4.320 -0.001 0.000 0.243 100 K C -0.765 175.894 176.600 0.100 0.000 0.968 100 K CA -0.962 55.392 56.287 0.111 0.000 0.846 100 K CB 2.053 34.583 32.500 0.051 0.000 1.141 100 K HN 0.219 nan 8.250 nan 0.000 0.434 101 V N 2.740 122.716 119.914 0.103 0.000 2.763 101 V HA 0.027 4.146 4.120 -0.001 0.000 0.306 101 V C 1.260 177.381 176.094 0.045 0.000 1.059 101 V CA 0.450 62.791 62.300 0.068 0.000 1.138 101 V CB -0.166 31.693 31.823 0.060 0.000 0.940 101 V HN 0.784 nan 8.190 nan 0.000 0.489 102 R N 0.014 120.537 120.500 0.038 0.000 3.584 102 R HA -0.128 4.211 4.340 -0.001 0.000 0.488 102 R C -0.160 176.158 176.300 0.031 0.000 0.869 102 R CA 0.772 56.894 56.100 0.036 0.000 1.325 102 R CB -1.063 29.257 30.300 0.033 0.000 2.015 102 R HN 0.811 nan 8.270 nan 0.000 0.489 103 D N 0.237 120.656 120.400 0.031 0.000 2.339 103 D HA 0.278 4.917 4.640 -0.001 0.000 0.245 103 D C -0.046 176.265 176.300 0.018 0.000 1.115 103 D CA 0.041 54.056 54.000 0.025 0.000 0.917 103 D CB 1.073 41.890 40.800 0.028 0.000 1.192 103 D HN -0.141 nan 8.370 nan 0.000 0.428 104 V N 2.203 122.124 119.914 0.011 0.000 2.370 104 V HA 0.362 4.481 4.120 -0.001 0.000 0.283 104 V C 0.130 176.228 176.094 0.006 0.000 1.023 104 V CA -0.657 61.644 62.300 0.002 0.000 0.857 104 V CB 1.333 33.149 31.823 -0.012 0.000 0.985 104 V HN 0.383 nan 8.190 nan 0.000 0.443 105 V N 3.913 123.832 119.914 0.008 0.000 2.815 105 V HA 0.730 4.849 4.120 -0.001 0.000 0.314 105 V C -0.606 175.499 176.094 0.020 0.000 1.064 105 V CA -0.775 61.535 62.300 0.016 0.000 0.952 105 V CB 2.132 33.968 31.823 0.021 0.000 1.020 105 V HN 0.643 nan 8.190 nan 0.000 0.439 106 I N 2.653 123.241 120.570 0.029 0.000 2.465 106 I HA 0.598 4.767 4.170 -0.001 0.000 0.291 106 I C 0.738 176.896 176.117 0.068 0.000 1.014 106 I CA -0.598 60.727 61.300 0.041 0.000 1.093 106 I CB 2.092 40.106 38.000 0.024 0.000 1.267 106 I HN 0.924 nan 8.210 nan 0.000 0.431 107 G N 6.483 115.349 108.800 0.110 0.000 2.639 107 G HA2 0.296 4.255 3.960 -0.001 0.000 0.312 107 G HA3 0.296 4.255 3.960 -0.001 0.000 0.312 107 G C 0.989 175.997 174.900 0.181 0.000 0.911 107 G CA -0.529 44.666 45.100 0.158 0.000 1.410 107 G HN 0.826 nan 8.290 nan 0.000 0.469 108 M N 2.137 121.791 119.600 0.090 0.000 2.229 108 M HA 0.172 4.651 4.480 -0.001 0.000 0.264 108 M C 0.916 177.216 176.300 0.001 0.000 1.063 108 M CA 1.270 56.586 55.300 0.025 0.000 1.114 108 M CB 0.079 32.697 32.600 0.029 0.000 1.387 108 M HN 0.295 nan 8.290 nan 0.000 0.420 109 G N 0.212 109.062 108.800 0.083 0.000 2.605 109 G HA2 0.751 4.710 3.960 -0.001 0.000 0.296 109 G HA3 0.751 4.710 3.960 -0.001 0.000 0.296 109 G C -1.941 173.082 174.900 0.205 0.000 1.304 109 G CA -0.484 44.676 45.100 0.100 0.000 0.941 109 G HN 0.440 nan 8.290 nan 0.000 0.475 110 A N -0.153 122.779 122.820 0.187 0.000 2.446 110 A HA 0.580 4.899 4.320 -0.001 0.000 0.282 110 A C -0.077 177.494 177.584 -0.022 0.000 1.102 110 A CA -0.530 51.548 52.037 0.068 0.000 0.737 110 A CB 0.270 19.241 19.000 -0.047 0.000 1.212 110 A HN 0.930 nan 8.150 nan 0.000 0.434 111 C N 0.718 119.990 119.300 -0.046 0.000 2.563 111 C HA 0.913 5.372 4.460 -0.001 0.000 0.358 111 C C 1.094 175.815 174.990 -0.448 0.000 1.336 111 C CA 0.082 59.032 59.018 -0.114 0.000 2.454 111 C CB 1.079 28.867 27.740 0.080 0.000 2.448 111 C HN 0.979 nan 8.230 nan 0.000 0.670 112 T N -0.686 113.566 114.554 -0.504 0.000 2.827 112 T HA 0.318 4.668 4.350 -0.001 0.000 0.328 112 T C -0.803 173.655 174.700 -0.403 0.000 1.598 112 T CA -0.365 61.285 62.100 -0.749 0.000 1.043 112 T CB 1.146 69.783 68.868 -0.384 0.000 1.447 112 T HN 0.765 nan 8.240 nan 0.000 0.491 113 D N 0.750 120.977 120.400 -0.287 0.000 2.363 113 D HA 0.251 4.890 4.640 -0.001 0.000 0.214 113 D C 0.822 177.105 176.300 -0.029 0.000 1.093 113 D CA -0.172 53.827 54.000 -0.003 0.000 0.837 113 D CB 0.218 41.122 40.800 0.173 0.000 0.948 113 D HN 0.310 nan 8.370 nan 0.000 0.507 114 S N 0.085 115.737 115.700 -0.080 0.000 2.603 114 S HA 0.191 4.661 4.470 -0.001 0.000 0.268 114 S C 0.811 175.395 174.600 -0.027 0.000 1.317 114 S CA -0.504 57.668 58.200 -0.048 0.000 1.012 114 S CB 1.372 64.531 63.200 -0.069 0.000 0.926 114 S HN 0.071 nan 8.310 nan 0.000 0.539 115 K N 1.796 122.187 120.400 -0.015 0.000 2.374 115 K HA 0.120 4.439 4.320 -0.001 0.000 0.196 115 K C 1.591 178.188 176.600 -0.005 0.000 1.023 115 K CA 0.440 56.724 56.287 -0.004 0.000 1.103 115 K CB -0.132 32.367 32.500 -0.003 0.000 0.848 115 K HN 0.625 nan 8.250 nan 0.000 0.528 116 V N -0.919 118.986 119.914 -0.015 0.000 2.343 116 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 116 V C 1.438 177.525 176.094 -0.011 0.000 1.051 116 V CA 1.647 63.937 62.300 -0.017 0.000 1.036 116 V CB -0.449 31.357 31.823 -0.028 0.000 0.654 116 V HN 0.266 nan 8.190 nan 0.000 0.451 117 N N 0.647 119.350 118.700 0.006 0.000 2.354 117 N HA -0.015 4.725 4.740 -0.001 0.000 0.179 117 N C 1.981 177.535 175.510 0.073 0.000 1.021 117 N CA 1.337 54.397 53.050 0.017 0.000 0.887 117 N CB -0.392 38.148 38.487 0.088 0.000 0.974 117 N HN 0.576 nan 8.380 nan 0.000 0.437 118 R N 0.600 121.142 120.500 0.070 0.000 2.092 118 R HA 0.100 4.439 4.340 -0.001 0.000 0.231 118 R C 2.132 178.452 176.300 0.034 0.000 1.119 118 R CA 0.682 56.827 56.100 0.074 0.000 0.970 118 R CB -0.231 30.094 30.300 0.041 0.000 0.864 118 R HN 0.211 nan 8.270 nan 0.000 0.440 119 I N 0.444 121.021 120.570 0.011 0.000 2.264 119 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 119 I C 2.378 178.491 176.117 -0.006 0.000 1.111 119 I CA 1.454 62.749 61.300 -0.007 0.000 1.382 119 I CB -0.185 37.808 38.000 -0.012 0.000 1.060 119 I HN 0.145 nan 8.210 nan 0.000 0.418 120 R N -0.387 120.114 120.500 0.003 0.000 2.093 120 R HA -0.063 4.276 4.340 -0.001 0.000 0.224 120 R C 0.920 177.267 176.300 0.080 0.000 1.101 120 R CA 0.970 57.069 56.100 -0.002 0.000 0.979 120 R CB -0.002 30.252 30.300 -0.077 0.000 0.877 120 R HN 0.155 nan 8.270 nan 0.000 0.441 121 F N 1.692 121.587 119.950 -0.092 0.000 2.963 121 F HA 0.256 4.782 4.527 -0.001 0.000 0.321 121 F C -0.192 175.579 175.800 -0.048 0.000 1.234 121 F CA -0.662 57.315 58.000 -0.040 0.000 1.296 121 F CB -0.137 38.885 39.000 0.037 0.000 0.981 121 F HN -0.149 nan 8.300 nan 0.000 0.507 122 K N 1.157 121.475 120.400 -0.136 0.000 3.035 122 K HA -0.318 4.001 4.320 -0.001 0.000 0.262 122 K C 0.247 176.566 176.600 -0.469 0.000 1.024 122 K CA 1.138 57.255 56.287 -0.283 0.000 0.748 122 K CB -1.197 31.112 32.500 -0.319 0.000 1.247 122 K HN 0.574 nan 8.250 nan 0.000 0.482 123 D N -1.112 119.151 120.400 -0.229 0.000 3.012 123 D HA -0.173 4.466 4.640 -0.001 0.000 0.222 123 D C -0.061 176.144 176.300 -0.158 0.000 1.167 123 D CA 1.530 55.425 54.000 -0.175 0.000 0.854 123 D CB -0.386 40.306 40.800 -0.180 0.000 1.107 123 D HN 0.549 nan 8.370 nan 0.000 0.421 124 H N -0.231 118.921 119.070 0.135 0.000 2.760 124 H HA 0.478 5.033 4.556 -0.001 0.000 0.301 124 H C -0.017 175.498 175.328 0.311 0.000 1.498 124 H CA -0.320 55.838 56.048 0.184 0.000 1.525 124 H CB 0.281 30.120 29.762 0.128 0.000 1.771 124 H HN -0.048 nan 8.280 nan 0.000 0.827 125 D N 0.821 121.484 120.400 0.439 0.000 2.380 125 D HA 0.113 4.753 4.640 -0.001 0.000 0.230 125 D C -0.553 175.893 176.300 0.243 0.000 1.154 125 D CA -0.089 54.075 54.000 0.274 0.000 0.859 125 D CB -0.268 40.616 40.800 0.140 0.000 1.045 125 D HN 0.197 nan 8.370 nan 0.000 0.495 126 F N 2.036 121.945 119.950 -0.068 0.000 2.411 126 F HA 0.456 4.982 4.527 -0.001 0.000 0.355 126 F C 0.193 175.852 175.800 -0.234 0.000 1.117 126 F CA -1.063 56.639 58.000 -0.496 0.000 1.139 126 F CB 0.829 39.406 39.000 -0.705 0.000 1.120 126 F HN 0.324 nan 8.300 nan 0.000 0.493 127 A N 6.066 128.346 122.820 -0.901 0.000 2.437 127 A HA 0.570 4.889 4.320 -0.001 0.000 0.303 127 A C 0.091 177.168 177.584 -0.845 0.000 1.324 127 A CA -0.183 51.487 52.037 -0.611 0.000 0.983 127 A CB -0.694 18.055 19.000 -0.418 0.000 1.142 127 A HN 1.047 nan 8.150 nan 0.000 0.541 128 A N 4.009 126.609 122.820 -0.366 0.000 2.444 128 A HA 0.507 4.826 4.320 -0.001 0.000 0.287 128 A C 0.299 177.889 177.584 0.009 0.000 1.195 128 A CA -0.106 51.911 52.037 -0.032 0.000 0.858 128 A CB -0.817 18.314 19.000 0.218 0.000 1.117 128 A HN 1.225 nan 8.150 nan 0.000 0.521 129 I N -0.379 120.076 120.570 -0.191 0.000 2.740 129 I HA 0.858 5.027 4.170 -0.001 0.000 0.303 129 I C 0.336 175.950 176.117 -0.839 0.000 1.044 129 I CA -1.147 59.921 61.300 -0.386 0.000 1.064 129 I CB 2.054 39.890 38.000 -0.273 0.000 1.249 129 I HN 0.508 nan 8.210 nan 0.000 0.433 130 A N 2.632 124.860 122.820 -0.988 0.000 2.280 130 A HA 0.271 4.590 4.320 -0.001 0.000 0.268 130 A C -0.449 176.937 177.584 -0.329 0.000 1.111 130 A CA -0.178 51.346 52.037 -0.854 0.000 0.814 130 A CB 0.202 18.927 19.000 -0.459 0.000 1.093 130 A HN 0.898 nan 8.150 nan 0.000 0.498 131 D N -1.503 118.785 120.400 -0.186 0.000 2.351 131 D HA 0.181 4.821 4.640 -0.001 0.000 0.251 131 D C 0.760 177.044 176.300 -0.025 0.000 1.137 131 D CA -0.026 53.936 54.000 -0.064 0.000 0.879 131 D CB 0.296 41.075 40.800 -0.034 0.000 1.181 131 D HN 0.476 nan 8.370 nan 0.000 0.448 132 Y N 4.134 124.389 120.300 -0.074 0.000 2.128 132 Y HA -0.201 4.348 4.550 -0.001 0.000 0.284 132 Y C 1.743 177.622 175.900 -0.035 0.000 1.154 132 Y CA 1.487 59.554 58.100 -0.055 0.000 1.149 132 Y CB 0.175 38.608 38.460 -0.044 0.000 0.976 132 Y HN 0.405 nan 8.280 nan 0.000 0.505 133 K N -0.234 120.046 120.400 -0.199 0.000 2.147 133 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 133 K C 2.032 178.495 176.600 -0.230 0.000 1.049 133 K CA 1.884 58.005 56.287 -0.275 0.000 0.936 133 K CB -0.195 32.264 32.500 -0.068 0.000 0.722 133 K HN 0.465 nan 8.250 nan 0.000 0.446 134 M N 0.131 119.643 119.600 -0.146 0.000 2.156 134 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 134 M C 2.182 178.404 176.300 -0.130 0.000 1.067 134 M CA 1.168 56.405 55.300 -0.105 0.000 1.131 134 M CB -0.181 32.386 32.600 -0.056 0.000 1.368 134 M HN -0.076 nan 8.290 nan 0.000 0.416 135 V N 0.829 120.647 119.914 -0.160 0.000 2.255 135 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 135 V C 2.368 178.350 176.094 -0.187 0.000 1.051 135 V CA 2.048 64.265 62.300 -0.139 0.000 1.018 135 V CB -0.809 30.950 31.823 -0.106 0.000 0.641 135 V HN 0.476 nan 8.190 nan 0.000 0.445 136 K N 0.082 120.269 120.400 -0.354 0.000 2.063 136 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 136 K C 2.201 178.695 176.600 -0.176 0.000 1.048 136 K CA 1.694 57.791 56.287 -0.317 0.000 0.928 136 K CB -0.364 31.811 32.500 -0.542 0.000 0.713 136 K HN 0.435 nan 8.250 nan 0.000 0.442 137 A N 0.955 123.678 122.820 -0.161 0.000 1.902 137 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 137 A C 2.318 179.860 177.584 -0.071 0.000 1.181 137 A CA 1.968 53.949 52.037 -0.093 0.000 0.623 137 A CB -0.806 18.149 19.000 -0.076 0.000 0.818 137 A HN 0.498 nan 8.150 nan 0.000 0.443 138 A N -0.630 122.145 122.820 -0.075 0.000 1.898 138 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 138 A C 2.093 179.647 177.584 -0.050 0.000 1.181 138 A CA 1.733 53.734 52.037 -0.060 0.000 0.620 138 A CB -0.471 18.496 19.000 -0.056 0.000 0.819 138 A HN 0.570 nan 8.150 nan 0.000 0.442 139 E N 0.287 120.455 120.200 -0.054 0.000 2.110 139 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 139 E C 1.793 178.375 176.600 -0.030 0.000 0.988 139 E CA 1.473 57.851 56.400 -0.036 0.000 0.804 139 E CB -0.184 29.495 29.700 -0.035 0.000 0.745 139 E HN 0.756 nan 8.360 nan 0.000 0.458 140 E N 0.025 120.203 120.200 -0.037 0.000 2.107 140 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 140 E C 2.038 178.628 176.600 -0.016 0.000 0.982 140 E CA 0.745 57.131 56.400 -0.024 0.000 0.809 140 E CB -0.069 29.614 29.700 -0.027 0.000 0.756 140 E HN 0.292 nan 8.360 nan 0.000 0.459 141 A N 1.630 124.437 122.820 -0.022 0.000 1.902 141 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 141 A C 2.393 179.970 177.584 -0.013 0.000 1.181 141 A CA 1.691 53.720 52.037 -0.014 0.000 0.623 141 A CB -0.557 18.428 19.000 -0.024 0.000 0.818 141 A HN 0.286 nan 8.150 nan 0.000 0.443 142 A N -0.232 122.576 122.820 -0.020 0.000 1.898 142 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 142 A C 2.066 179.646 177.584 -0.005 0.000 1.181 142 A CA 2.277 54.305 52.037 -0.015 0.000 0.620 142 A CB -0.401 18.588 19.000 -0.019 0.000 0.819 142 A HN 0.439 nan 8.150 nan 0.000 0.442 143 K N 0.412 120.809 120.400 -0.005 0.000 2.097 143 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 143 K C 1.914 178.516 176.600 0.004 0.000 1.049 143 K CA 1.671 57.959 56.287 0.000 0.000 0.933 143 K CB -0.593 31.907 32.500 0.000 0.000 0.717 143 K HN 0.325 nan 8.250 nan 0.000 0.442 144 A N 0.375 123.197 122.820 0.004 0.000 1.972 144 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 144 A C 1.958 179.549 177.584 0.012 0.000 1.169 144 A CA 1.555 53.597 52.037 0.009 0.000 0.635 144 A CB -0.368 18.638 19.000 0.011 0.000 0.810 144 A HN 0.329 nan 8.150 nan 0.000 0.446 145 R N -1.449 119.058 120.500 0.011 0.000 2.310 145 R HA 0.219 4.559 4.340 -0.001 0.000 0.202 145 R C 1.162 177.469 176.300 0.013 0.000 0.933 145 R CA 0.588 56.696 56.100 0.014 0.000 1.054 145 R CB -0.082 30.226 30.300 0.013 0.000 0.985 145 R HN 0.666 nan 8.270 nan 0.000 0.489 146 G N 1.108 109.914 108.800 0.010 0.000 2.153 146 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.252 146 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.252 146 G C 0.055 174.961 174.900 0.009 0.000 0.994 146 G CA -0.042 45.065 45.100 0.010 0.000 0.698 146 G HN 0.255 nan 8.290 nan 0.000 0.521 147 I N 1.217 121.792 120.570 0.007 0.000 2.321 147 I HA 0.502 4.671 4.170 -0.001 0.000 0.291 147 I C 0.601 176.720 176.117 0.004 0.000 0.998 147 I CA 0.275 61.578 61.300 0.005 0.000 1.227 147 I CB 1.415 39.416 38.000 0.001 0.000 1.368 147 I HN 0.227 nan 8.210 nan 0.000 0.466 148 D N 7.323 127.727 120.400 0.007 0.000 2.441 148 D HA 0.465 5.105 4.640 -0.001 0.000 0.221 148 D C 0.153 176.457 176.300 0.007 0.000 1.156 148 D CA -0.498 53.507 54.000 0.007 0.000 0.896 148 D CB 0.797 41.603 40.800 0.010 0.000 1.028 148 D HN 0.429 nan 8.370 nan 0.000 0.509 149 V N -0.991 118.925 119.914 0.004 0.000 2.686 149 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 149 V C 0.112 176.213 176.094 0.011 0.000 1.055 149 V CA -1.036 61.267 62.300 0.005 0.000 1.050 149 V CB 1.242 33.063 31.823 -0.002 0.000 0.984 149 V HN 0.396 nan 8.190 nan 0.000 0.482 150 K N 4.229 124.639 120.400 0.015 0.000 2.264 150 K HA 0.509 4.828 4.320 -0.001 0.000 0.277 150 K C -0.849 175.767 176.600 0.025 0.000 1.067 150 K CA -0.396 55.904 56.287 0.021 0.000 0.900 150 K CB 1.417 33.932 32.500 0.024 0.000 1.124 150 K HN 0.648 nan 8.250 nan 0.000 0.469 151 V N 2.281 122.212 119.914 0.027 0.000 2.383 151 V HA 0.674 4.793 4.120 -0.001 0.000 0.275 151 V C 0.841 176.959 176.094 0.040 0.000 1.036 151 V CA -0.324 61.996 62.300 0.033 0.000 0.889 151 V CB 0.996 32.837 31.823 0.030 0.000 0.985 151 V HN 0.993 nan 8.190 nan 0.000 0.459 152 G N 4.175 113.005 108.800 0.049 0.000 2.529 152 G HA2 0.221 4.180 3.960 -0.001 0.000 0.238 152 G HA3 0.221 4.180 3.960 -0.001 0.000 0.238 152 G C -1.307 173.635 174.900 0.070 0.000 1.207 152 G CA -0.614 44.519 45.100 0.055 0.000 0.928 152 G HN 0.428 nan 8.290 nan 0.000 0.495 153 N N 0.708 119.456 118.700 0.079 0.000 2.426 153 N HA 0.581 5.321 4.740 -0.001 0.000 0.275 153 N C -0.171 175.403 175.510 0.106 0.000 1.019 153 N CA -0.226 52.882 53.050 0.096 0.000 0.941 153 N CB 1.464 40.015 38.487 0.106 0.000 1.123 153 N HN 0.353 nan 8.380 nan 0.000 0.486 154 L N 1.284 122.568 121.223 0.102 0.000 2.454 154 L HA 0.477 4.816 4.340 -0.001 0.000 0.256 154 L C -0.201 176.752 176.870 0.139 0.000 1.136 154 L CA -0.760 54.139 54.840 0.099 0.000 0.804 154 L CB 0.653 42.739 42.059 0.046 0.000 1.181 154 L HN 0.399 nan 8.230 nan 0.000 0.469 155 F N 0.168 120.129 119.950 0.018 0.000 2.460 155 F HA 0.358 4.885 4.527 -0.001 0.000 0.341 155 F C -0.295 175.510 175.800 0.008 0.000 1.130 155 F CA -0.440 57.572 58.000 0.020 0.000 0.962 155 F CB 1.428 40.453 39.000 0.041 0.000 1.171 155 F HN 0.215 nan 8.300 nan 0.000 0.436 156 S N 5.741 121.180 115.700 -0.435 0.000 2.415 156 S HA 0.667 5.137 4.470 -0.001 0.000 0.313 156 S C 0.115 174.523 174.600 -0.320 0.000 1.067 156 S CA -0.559 57.485 58.200 -0.260 0.000 1.099 156 S CB 0.523 63.565 63.200 -0.262 0.000 0.991 156 S HN 0.814 nan 8.310 nan 0.000 0.491 157 A N 2.737 125.580 122.820 0.040 0.000 2.340 157 A HA 0.424 4.743 4.320 -0.001 0.000 0.268 157 A C 1.109 178.748 177.584 0.091 0.000 1.100 157 A CA -0.440 51.718 52.037 0.202 0.000 0.803 157 A CB 0.319 19.526 19.000 0.344 0.000 1.043 157 A HN 0.711 nan 8.150 nan 0.000 0.488 158 E N 0.806 121.063 120.200 0.094 0.000 2.140 158 E HA 0.078 4.427 4.350 -0.001 0.000 0.191 158 E C -0.246 176.413 176.600 0.098 0.000 0.973 158 E CA 0.815 57.254 56.400 0.064 0.000 0.829 158 E CB 0.040 29.768 29.700 0.047 0.000 0.781 158 E HN 0.621 nan 8.360 nan 0.000 0.466 159 L N 1.401 122.695 121.223 0.118 0.000 2.324 159 L HA 0.248 4.588 4.340 -0.001 0.000 0.274 159 L C 0.756 177.712 176.870 0.143 0.000 1.012 159 L CA -0.570 54.352 54.840 0.136 0.000 0.859 159 L CB 1.014 43.138 42.059 0.108 0.000 1.224 159 L HN -0.052 nan 8.230 nan 0.000 0.429 160 F N 3.127 123.072 119.950 -0.008 0.000 2.091 160 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 160 F C 0.800 176.461 175.800 -0.231 0.000 1.103 160 F CA 1.436 59.346 58.000 -0.150 0.000 1.228 160 F CB 0.071 38.888 39.000 -0.305 0.000 0.984 160 F HN 0.306 nan 8.300 nan 0.000 0.477 161 Y N 1.085 121.539 120.300 0.255 0.000 2.736 161 Y HA 0.174 4.724 4.550 -0.002 0.000 0.339 161 Y C 0.736 176.676 175.900 0.068 0.000 1.301 161 Y CA -0.599 57.586 58.100 0.140 0.000 1.676 161 Y CB -0.419 38.151 38.460 0.184 0.000 1.725 161 Y HN -0.207 nan 8.280 nan 0.000 0.466 162 T N 3.515 118.124 114.554 0.091 0.000 2.928 162 T HA 0.028 4.377 4.350 -0.001 0.000 0.305 162 T C -1.036 173.675 174.700 0.018 0.000 1.035 162 T CA -1.207 60.903 62.100 0.016 0.000 1.145 162 T CB 0.708 69.490 68.868 -0.145 0.000 0.963 162 T HN 0.387 nan 8.240 nan 0.000 0.545 163 P HA 0.178 nan 4.420 nan 0.000 0.241 163 P C -0.121 177.154 177.300 -0.041 0.000 1.191 163 P CA 0.426 63.527 63.100 0.001 0.000 0.771 163 P CB 0.262 31.967 31.700 0.009 0.000 0.929 164 D N 0.530 120.868 120.400 -0.103 0.000 2.502 164 D HA 0.147 4.787 4.640 -0.001 0.000 0.301 164 D C -1.596 174.529 176.300 -0.291 0.000 1.202 164 D CA -2.153 51.756 54.000 -0.152 0.000 0.878 164 D CB 0.750 41.463 40.800 -0.146 0.000 1.062 164 D HN -0.037 nan 8.370 nan 0.000 0.499 165 P HA -0.128 nan 4.420 nan 0.000 0.226 165 P C 1.311 178.480 177.300 -0.218 0.000 1.153 165 P CA 0.596 63.540 63.100 -0.261 0.000 0.777 165 P CB 0.141 31.859 31.700 0.029 0.000 0.794 166 S N -0.765 114.846 115.700 -0.149 0.000 2.442 166 S HA -0.153 4.316 4.470 -0.001 0.000 0.236 166 S C 1.946 176.459 174.600 -0.146 0.000 1.007 166 S CA 0.954 59.099 58.200 -0.093 0.000 0.965 166 S CB -1.127 62.036 63.200 -0.061 0.000 0.773 166 S HN -0.045 nan 8.310 nan 0.000 0.504 167 M N 1.288 120.709 119.600 -0.299 0.000 2.279 167 M HA 0.199 4.679 4.480 -0.001 0.000 0.264 167 M C 1.330 177.437 176.300 -0.323 0.000 1.062 167 M CA 1.125 56.222 55.300 -0.338 0.000 1.099 167 M CB -1.008 31.317 32.600 -0.458 0.000 1.394 167 M HN 0.412 nan 8.290 nan 0.000 0.426 168 F N -0.068 119.778 119.950 -0.173 0.000 2.216 168 F HA -0.227 4.299 4.527 -0.001 0.000 0.300 168 F C 1.935 177.675 175.800 -0.099 0.000 1.085 168 F CA 0.659 58.559 58.000 -0.167 0.000 1.326 168 F CB -0.511 38.407 39.000 -0.135 0.000 1.027 168 F HN 0.192 nan 8.300 nan 0.000 0.497 169 D N 0.021 120.478 120.400 0.095 0.000 2.183 169 D HA -0.102 4.537 4.640 -0.001 0.000 0.203 169 D C 2.421 178.760 176.300 0.064 0.000 0.969 169 D CA 1.014 55.055 54.000 0.068 0.000 0.842 169 D CB -0.332 40.497 40.800 0.048 0.000 0.957 169 D HN 0.142 nan 8.370 nan 0.000 0.484 170 V N 1.237 121.178 119.914 0.044 0.000 2.379 170 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 170 V C 2.549 178.739 176.094 0.160 0.000 1.044 170 V CA 1.162 63.529 62.300 0.111 0.000 1.036 170 V CB -0.403 31.439 31.823 0.032 0.000 0.664 170 V HN 0.159 nan 8.190 nan 0.000 0.453 171 M N 0.113 119.737 119.600 0.041 0.000 2.108 171 M HA -0.198 4.281 4.480 -0.001 0.000 0.261 171 M C 2.135 178.497 176.300 0.104 0.000 1.066 171 M CA 2.238 57.570 55.300 0.053 0.000 1.107 171 M CB -0.664 31.907 32.600 -0.049 0.000 1.356 171 M HN 0.370 nan 8.290 nan 0.000 0.406 172 D N 0.830 121.276 120.400 0.078 0.000 2.097 172 D HA -0.199 4.441 4.640 -0.001 0.000 0.195 172 D C 1.868 178.193 176.300 0.042 0.000 0.989 172 D CA 1.517 55.552 54.000 0.058 0.000 0.827 172 D CB -0.124 40.709 40.800 0.055 0.000 0.966 172 D HN 0.249 nan 8.370 nan 0.000 0.456 173 K N -1.164 119.259 120.400 0.038 0.000 2.097 173 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 173 K C 1.543 178.006 176.600 -0.228 0.000 1.049 173 K CA 1.006 57.243 56.287 -0.083 0.000 0.933 173 K CB -0.289 32.159 32.500 -0.086 0.000 0.717 173 K HN 0.249 nan 8.250 nan 0.000 0.442 174 Y N -0.055 120.257 120.300 0.020 0.000 2.471 174 Y HA 0.158 4.707 4.550 -0.001 0.000 0.286 174 Y C 1.217 177.136 175.900 0.032 0.000 1.188 174 Y CA 0.594 58.710 58.100 0.027 0.000 1.286 174 Y CB 0.663 39.144 38.460 0.035 0.000 1.072 174 Y HN 0.375 nan 8.280 nan 0.000 0.517 175 G N 0.539 109.389 108.800 0.082 0.000 2.147 175 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.244 175 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.244 175 G C -0.055 174.896 174.900 0.085 0.000 1.005 175 G CA -0.192 44.947 45.100 0.065 0.000 0.713 175 G HN 0.169 nan 8.290 nan 0.000 0.515 176 I N 0.824 121.459 120.570 0.108 0.000 2.752 176 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 176 I C 1.979 178.135 176.117 0.065 0.000 1.197 176 I CA 0.862 62.227 61.300 0.108 0.000 1.432 176 I CB 1.354 39.438 38.000 0.139 0.000 1.359 176 I HN 0.442 nan 8.210 nan 0.000 0.571 177 V N 3.421 123.372 119.914 0.062 0.000 3.052 177 V HA 0.516 4.635 4.120 -0.001 0.000 0.254 177 V C 0.801 176.902 176.094 0.011 0.000 1.100 177 V CA 1.003 63.323 62.300 0.034 0.000 1.112 177 V CB -0.686 31.161 31.823 0.040 0.000 0.738 177 V HN 0.862 nan 8.190 nan 0.000 0.469 178 G N -0.911 107.906 108.800 0.029 0.000 2.616 178 G HA2 0.515 4.474 3.960 -0.001 0.000 0.294 178 G HA3 0.515 4.474 3.960 -0.001 0.000 0.294 178 G C -1.720 173.216 174.900 0.061 0.000 1.489 178 G CA -0.236 44.869 45.100 0.008 0.000 0.836 178 G HN 0.259 nan 8.290 nan 0.000 0.527 179 V N 1.645 121.583 119.914 0.040 0.000 2.347 179 V HA 0.637 4.756 4.120 -0.001 0.000 0.280 179 V C 0.095 176.246 176.094 0.095 0.000 1.021 179 V CA -0.336 62.035 62.300 0.117 0.000 0.847 179 V CB 0.609 32.482 31.823 0.084 0.000 0.990 179 V HN 1.054 nan 8.190 nan 0.000 0.444 180 E N 4.446 124.714 120.200 0.114 0.000 2.475 180 E HA 0.666 5.015 4.350 -0.001 0.000 0.221 180 E C -0.372 176.278 176.600 0.083 0.000 0.793 180 E CA -0.866 55.587 56.400 0.087 0.000 0.922 180 E CB 1.325 31.057 29.700 0.054 0.000 1.778 180 E HN 0.293 nan 8.360 nan 0.000 0.392 181 M N -0.556 119.069 119.600 0.042 0.000 2.540 181 M HA 0.338 4.818 4.480 -0.001 0.000 0.404 181 M C -0.436 175.822 176.300 -0.070 0.000 1.133 181 M CA 0.218 55.526 55.300 0.013 0.000 0.900 181 M CB 0.770 33.411 32.600 0.069 0.000 1.540 181 M HN 0.476 nan 8.290 nan 0.000 0.539 182 E N 0.085 120.207 120.200 -0.131 0.000 2.583 182 E HA 0.317 4.666 4.350 -0.001 0.000 0.204 182 E C 1.811 178.231 176.600 -0.300 0.000 0.860 182 E CA 0.712 56.972 56.400 -0.233 0.000 1.473 182 E CB -0.006 29.477 29.700 -0.361 0.000 1.469 182 E HN 0.290 nan 8.360 nan 0.000 0.788 183 A N 1.646 124.262 122.820 -0.339 0.000 1.915 183 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 183 A C 2.350 179.516 177.584 -0.696 0.000 1.198 183 A CA 2.531 54.200 52.037 -0.612 0.000 0.647 183 A CB -1.050 17.595 19.000 -0.592 0.000 0.825 183 A HN 0.280 nan 8.150 nan 0.000 0.456 184 A N -0.978 121.615 122.820 -0.379 0.000 1.972 184 A HA 0.140 4.459 4.320 -0.001 0.000 0.219 184 A C 2.364 179.883 177.584 -0.109 0.000 1.169 184 A CA 1.951 53.873 52.037 -0.192 0.000 0.635 184 A CB -1.220 17.689 19.000 -0.152 0.000 0.810 184 A HN 0.789 nan 8.150 nan 0.000 0.446 185 G N -0.115 108.592 108.800 -0.155 0.000 2.394 185 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.215 185 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.215 185 G C 1.504 176.357 174.900 -0.079 0.000 1.165 185 G CA 0.960 45.999 45.100 -0.101 0.000 0.784 185 G HN 0.464 nan 8.290 nan 0.000 0.535 186 I N -0.498 119.982 120.570 -0.150 0.000 2.226 186 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 186 I C 2.441 178.626 176.117 0.114 0.000 1.100 186 I CA 1.007 62.265 61.300 -0.071 0.000 1.374 186 I CB -0.292 37.622 38.000 -0.143 0.000 1.057 186 I HN 0.235 nan 8.210 nan 0.000 0.413 187 Y N 0.539 120.848 120.300 0.014 0.000 2.242 187 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 187 Y C 2.696 178.661 175.900 0.109 0.000 1.137 187 Y CA 0.352 58.490 58.100 0.064 0.000 1.181 187 Y CB -0.535 37.963 38.460 0.063 0.000 0.989 187 Y HN 0.207 nan 8.280 nan 0.000 0.527 188 G N -0.240 108.692 108.800 0.221 0.000 2.402 188 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 188 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 188 G C 1.677 176.600 174.900 0.037 0.000 1.162 188 G CA 1.030 46.173 45.100 0.071 0.000 0.777 188 G HN 0.219 nan 8.290 nan 0.000 0.539 189 V N 1.580 121.539 119.914 0.075 0.000 2.343 189 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 189 V C 3.332 179.527 176.094 0.167 0.000 1.051 189 V CA 1.992 64.362 62.300 0.117 0.000 1.036 189 V CB -0.807 31.035 31.823 0.031 0.000 0.654 189 V HN 0.466 nan 8.190 nan 0.000 0.451 190 A N -0.055 122.850 122.820 0.141 0.000 1.902 190 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 190 A C 2.402 180.064 177.584 0.131 0.000 1.181 190 A CA 2.188 54.309 52.037 0.140 0.000 0.623 190 A CB -0.725 18.360 19.000 0.141 0.000 0.818 190 A HN 0.573 nan 8.150 nan 0.000 0.443 191 A N -0.542 122.348 122.820 0.116 0.000 1.898 191 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 191 A C 2.033 179.622 177.584 0.008 0.000 1.181 191 A CA 1.670 53.751 52.037 0.075 0.000 0.620 191 A CB -0.519 18.538 19.000 0.095 0.000 0.819 191 A HN 0.659 nan 8.150 nan 0.000 0.442 192 E N -1.446 118.745 120.200 -0.016 0.000 2.077 192 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 192 E C 1.172 177.678 176.600 -0.158 0.000 0.989 192 E CA 1.341 57.688 56.400 -0.090 0.000 0.800 192 E CB -0.187 29.481 29.700 -0.053 0.000 0.746 192 E HN 0.768 nan 8.360 nan 0.000 0.452 193 Y N -0.897 119.395 120.300 -0.014 0.000 2.457 193 Y HA 0.254 4.803 4.550 -0.001 0.000 0.263 193 Y C 1.169 177.074 175.900 0.009 0.000 1.164 193 Y CA 0.302 58.401 58.100 -0.002 0.000 1.274 193 Y CB 1.273 39.733 38.460 -0.000 0.000 1.097 193 Y HN 0.207 nan 8.280 nan 0.000 0.523 194 G N 0.585 109.450 108.800 0.109 0.000 2.225 194 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.264 194 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.264 194 G C 0.146 175.100 174.900 0.089 0.000 1.060 194 G CA 0.148 45.295 45.100 0.079 0.000 0.833 194 G HN 0.614 nan 8.290 nan 0.000 0.498 195 A N -0.847 122.034 122.820 0.102 0.000 2.468 195 A HA 0.969 5.288 4.320 -0.001 0.000 0.270 195 A C 0.158 177.783 177.584 0.069 0.000 1.217 195 A CA -0.535 51.552 52.037 0.082 0.000 0.908 195 A CB 1.171 20.220 19.000 0.082 0.000 1.423 195 A HN 0.403 nan 8.150 nan 0.000 0.459 196 K N -0.839 119.595 120.400 0.057 0.000 2.378 196 K HA 0.704 5.023 4.320 -0.001 0.000 0.252 196 K C -0.856 175.777 176.600 0.054 0.000 0.931 196 K CA -0.348 55.964 56.287 0.043 0.000 0.794 196 K CB 2.364 34.882 32.500 0.029 0.000 1.181 196 K HN 0.926 nan 8.250 nan 0.000 0.425 197 A N 2.069 124.920 122.820 0.052 0.000 2.566 197 A HA 0.866 5.185 4.320 -0.001 0.000 0.292 197 A C -2.042 175.610 177.584 0.114 0.000 1.112 197 A CA -0.661 51.449 52.037 0.121 0.000 0.707 197 A CB 1.555 20.705 19.000 0.250 0.000 1.302 197 A HN 0.538 nan 8.150 nan 0.000 0.409 198 L N -0.116 121.239 121.223 0.219 0.000 2.513 198 L HA 0.805 5.144 4.340 -0.001 0.000 0.261 198 L C -0.753 176.260 176.870 0.238 0.000 0.945 198 L CA 0.108 55.079 54.840 0.219 0.000 0.848 198 L CB 1.950 44.050 42.059 0.068 0.000 1.334 198 L HN 1.458 nan 8.230 nan 0.000 0.407 199 A N 5.789 128.768 122.820 0.264 0.000 2.311 199 A HA 0.828 5.147 4.320 -0.001 0.000 0.306 199 A C -1.035 176.594 177.584 0.075 0.000 1.189 199 A CA -0.324 51.777 52.037 0.107 0.000 0.791 199 A CB 0.470 19.462 19.000 -0.012 0.000 1.172 199 A HN 0.623 nan 8.150 nan 0.000 0.481 200 I N 1.670 122.258 120.570 0.031 0.000 2.404 200 I HA 0.501 4.670 4.170 -0.001 0.000 0.293 200 I C -0.468 175.647 176.117 -0.004 0.000 0.992 200 I CA -0.420 60.882 61.300 0.003 0.000 1.149 200 I CB 1.793 39.771 38.000 -0.036 0.000 1.315 200 I HN 0.588 nan 8.210 nan 0.000 0.446 201 C N 2.557 121.859 119.300 0.003 0.000 2.898 201 C HA 0.671 5.131 4.460 -0.001 0.000 0.304 201 C C 0.253 175.250 174.990 0.012 0.000 1.237 201 C CA -0.630 58.397 59.018 0.014 0.000 1.529 201 C CB 2.145 29.902 27.740 0.028 0.000 2.021 201 C HN 0.817 nan 8.230 nan 0.000 0.474 202 T N -0.911 113.662 114.554 0.030 0.000 2.867 202 T HA 0.632 4.981 4.350 -0.001 0.000 0.282 202 T C -0.586 174.135 174.700 0.035 0.000 1.000 202 T CA -0.482 61.639 62.100 0.036 0.000 1.042 202 T CB 0.974 69.882 68.868 0.067 0.000 0.973 202 T HN 0.455 nan 8.240 nan 0.000 0.465 203 V N 4.008 123.937 119.914 0.025 0.000 2.387 203 V HA 0.190 4.309 4.120 -0.001 0.000 0.260 203 V C 1.622 177.727 176.094 0.019 0.000 1.054 203 V CA 0.095 62.402 62.300 0.011 0.000 0.967 203 V CB 0.123 31.949 31.823 0.005 0.000 1.036 203 V HN 1.175 nan 8.190 nan 0.000 0.481 204 S N 2.894 118.602 115.700 0.014 0.000 2.446 204 S HA 0.061 4.530 4.470 -0.001 0.000 0.225 204 S C 0.347 174.953 174.600 0.010 0.000 1.016 204 S CA 0.490 58.700 58.200 0.016 0.000 0.943 204 S CB -0.173 63.038 63.200 0.017 0.000 0.786 204 S HN 0.942 nan 8.310 nan 0.000 0.508 205 D N -1.807 118.590 120.400 -0.004 0.000 2.710 205 D HA 0.286 4.926 4.640 -0.001 0.000 0.276 205 D C -1.399 174.889 176.300 -0.020 0.000 1.267 205 D CA -0.739 53.263 54.000 0.003 0.000 0.772 205 D CB 0.261 41.059 40.800 -0.003 0.000 1.299 205 D HN 0.060 nan 8.370 nan 0.000 0.421 206 H N 0.448 119.479 119.070 -0.065 0.000 2.476 206 H HA 0.410 4.965 4.556 -0.001 0.000 0.328 206 H C 0.447 175.699 175.328 -0.126 0.000 1.073 206 H CA -0.508 55.489 56.048 -0.086 0.000 1.229 206 H CB 1.622 31.348 29.762 -0.060 0.000 1.432 206 H HN 0.487 nan 8.280 nan 0.000 0.477 207 I N 3.062 123.515 120.570 -0.196 0.000 2.480 207 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 207 I C 2.535 178.612 176.117 -0.067 0.000 1.124 207 I CA 0.623 61.778 61.300 -0.243 0.000 1.444 207 I CB 0.139 37.784 38.000 -0.592 0.000 1.098 207 I HN 0.450 nan 8.210 nan 0.000 0.428 208 K N 0.887 121.370 120.400 0.139 0.000 2.021 208 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 208 K C 2.232 178.886 176.600 0.089 0.000 1.047 208 K CA 1.956 58.329 56.287 0.144 0.000 0.943 208 K CB -0.036 32.586 32.500 0.204 0.000 0.725 208 K HN 0.335 nan 8.250 nan 0.000 0.439 209 T N -3.386 111.198 114.554 0.050 0.000 2.978 209 T HA 0.135 4.484 4.350 -0.001 0.000 0.262 209 T C 1.431 176.101 174.700 -0.049 0.000 1.063 209 T CA 1.067 63.096 62.100 -0.119 0.000 1.140 209 T CB 0.178 68.831 68.868 -0.358 0.000 0.886 209 T HN 0.455 nan 8.240 nan 0.000 0.470 210 G N 0.464 109.271 108.800 0.011 0.000 2.176 210 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.232 210 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.232 210 G C 0.095 175.000 174.900 0.009 0.000 0.986 210 G CA 0.590 45.694 45.100 0.008 0.000 0.643 210 G HN 1.145 nan 8.290 nan 0.000 0.522 211 E N -0.163 120.039 120.200 0.003 0.000 2.465 211 E HA 0.582 4.931 4.350 -0.001 0.000 0.260 211 E C 0.447 177.067 176.600 0.032 0.000 0.980 211 E CA 1.738 58.141 56.400 0.005 0.000 0.927 211 E CB -0.239 29.450 29.700 -0.018 0.000 0.934 211 E HN 2.022 nan 8.360 nan 0.000 0.459 212 Q N -0.301 119.509 119.800 0.017 0.000 2.286 212 Q HA 0.886 5.225 4.340 -0.001 0.000 0.250 212 Q C 0.614 176.624 176.000 0.016 0.000 1.021 212 Q CA 0.046 55.860 55.803 0.017 0.000 0.930 212 Q CB 1.037 29.781 28.738 0.011 0.000 1.266 212 Q HN 1.671 nan 8.270 nan 0.000 0.491 218 R N 0.637 121.152 120.500 0.025 0.000 2.081 218 R HA -0.020 4.319 4.340 -0.001 0.000 0.235 218 R C 2.369 178.704 176.300 0.057 0.000 1.131 218 R CA 2.351 58.468 56.100 0.029 0.000 0.960 218 R CB -1.097 29.194 30.300 -0.015 0.000 0.856 218 R HN 0.514 nan 8.270 nan 0.000 0.436 219 Q N 0.783 120.599 119.800 0.027 0.000 2.050 219 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 219 Q C 1.936 178.040 176.000 0.172 0.000 0.980 219 Q CA 2.476 58.313 55.803 0.058 0.000 0.840 219 Q CB -0.375 28.372 28.738 0.015 0.000 0.898 219 Q HN 0.850 nan 8.270 nan 0.000 0.424 220 N N -1.302 117.473 118.700 0.125 0.000 2.043 220 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 220 N C 1.613 177.203 175.510 0.134 0.000 1.037 220 N CA 1.687 54.814 53.050 0.128 0.000 0.851 220 N CB -0.203 38.334 38.487 0.083 0.000 1.027 220 N HN 0.242 nan 8.380 nan 0.000 0.422 221 T N 0.732 115.355 114.554 0.114 0.000 2.746 221 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 221 T C 1.558 176.324 174.700 0.109 0.000 1.039 221 T CA 0.851 63.006 62.100 0.092 0.000 1.142 221 T CB -0.486 68.427 68.868 0.076 0.000 0.866 221 T HN 0.218 nan 8.240 nan 0.000 0.444 222 F N 2.994 122.951 119.950 0.012 0.000 2.095 222 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 222 F C 2.057 177.866 175.800 0.015 0.000 1.104 222 F CA 1.220 59.218 58.000 -0.004 0.000 1.232 222 F CB -0.407 38.579 39.000 -0.024 0.000 0.987 222 F HN 0.036 nan 8.300 nan 0.000 0.475 223 N N 0.482 119.339 118.700 0.261 0.000 2.104 223 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 223 N C 1.928 177.462 175.510 0.039 0.000 1.024 223 N CA 1.640 54.857 53.050 0.278 0.000 0.853 223 N CB -0.860 37.906 38.487 0.464 0.000 1.008 223 N HN 0.339 nan 8.380 nan 0.000 0.424 224 E N 0.932 121.151 120.200 0.031 0.000 2.051 224 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 224 E C 1.923 178.454 176.600 -0.115 0.000 0.991 224 E CA 1.066 57.458 56.400 -0.012 0.000 0.799 224 E CB -0.424 29.283 29.700 0.010 0.000 0.748 224 E HN 0.555 nan 8.360 nan 0.000 0.449 225 M N 0.009 119.498 119.600 -0.186 0.000 2.080 225 M HA -0.166 4.313 4.480 -0.001 0.000 0.260 225 M C 1.982 178.064 176.300 -0.362 0.000 1.068 225 M CA 1.878 57.025 55.300 -0.254 0.000 1.109 225 M CB -0.206 32.217 32.600 -0.295 0.000 1.342 225 M HN 0.179 nan 8.290 nan 0.000 0.405 226 I N 0.776 121.005 120.570 -0.569 0.000 2.315 226 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 226 I C 2.117 177.935 176.117 -0.498 0.000 1.117 226 I CA 1.602 62.485 61.300 -0.694 0.000 1.404 226 I CB -1.615 35.649 38.000 -1.227 0.000 1.071 226 I HN 0.451 nan 8.210 nan 0.000 0.419 227 E N 0.878 120.887 120.200 -0.318 0.000 2.077 227 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 227 E C 2.358 178.868 176.600 -0.150 0.000 0.989 227 E CA 1.099 57.413 56.400 -0.143 0.000 0.800 227 E CB -0.091 29.622 29.700 0.022 0.000 0.746 227 E HN 0.442 nan 8.360 nan 0.000 0.452 228 I N 1.187 121.672 120.570 -0.142 0.000 2.179 228 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 228 I C 2.569 178.604 176.117 -0.136 0.000 1.088 228 I CA 0.979 62.214 61.300 -0.109 0.000 1.357 228 I CB -0.308 37.637 38.000 -0.092 0.000 1.051 228 I HN 0.084 nan 8.210 nan 0.000 0.409 229 A N 0.978 123.685 122.820 -0.188 0.000 1.883 229 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 229 A C 2.301 179.769 177.584 -0.194 0.000 1.186 229 A CA 1.582 53.511 52.037 -0.179 0.000 0.624 229 A CB -0.974 17.900 19.000 -0.210 0.000 0.822 229 A HN 0.379 nan 8.150 nan 0.000 0.444 230 L N -0.625 120.412 121.223 -0.310 0.000 2.046 230 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 230 L C 2.134 178.849 176.870 -0.259 0.000 1.077 230 L CA 1.543 56.112 54.840 -0.452 0.000 0.747 230 L CB -0.700 40.761 42.059 -0.998 0.000 0.896 230 L HN 0.305 nan 8.230 nan 0.000 0.432 231 D N -0.497 119.815 120.400 -0.147 0.000 2.178 231 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 231 D C 2.406 178.716 176.300 0.017 0.000 0.980 231 D CA 1.593 55.618 54.000 0.041 0.000 0.842 231 D CB -0.045 40.785 40.800 0.050 0.000 0.948 231 D HN 0.332 nan 8.370 nan 0.000 0.472 232 S N -0.081 115.598 115.700 -0.036 0.000 2.399 232 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 232 S C 2.175 176.765 174.600 -0.016 0.000 1.022 232 S CA 0.832 59.012 58.200 -0.032 0.000 0.983 232 S CB -0.493 62.675 63.200 -0.054 0.000 0.803 232 S HN 0.074 nan 8.310 nan 0.000 0.480 233 V N 2.273 122.180 119.914 -0.012 0.000 2.343 233 V HA -0.117 4.002 4.120 -0.001 0.000 0.247 233 V C 2.600 178.720 176.094 0.043 0.000 1.051 233 V CA 1.885 64.193 62.300 0.014 0.000 1.036 233 V CB -0.843 30.991 31.823 0.020 0.000 0.654 233 V HN 0.505 nan 8.190 nan 0.000 0.451 234 L N -0.781 120.488 121.223 0.077 0.000 2.093 234 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 234 L C 2.387 179.283 176.870 0.044 0.000 1.085 234 L CA 1.559 56.447 54.840 0.079 0.000 0.755 234 L CB -0.561 41.569 42.059 0.118 0.000 0.904 234 L HN 0.263 nan 8.230 nan 0.000 0.435 235 I N 0.266 120.855 120.570 0.031 0.000 2.226 235 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 235 I C 2.647 178.765 176.117 0.002 0.000 1.100 235 I CA 1.478 62.785 61.300 0.012 0.000 1.374 235 I CB -0.788 37.211 38.000 -0.002 0.000 1.057 235 I HN 0.263 nan 8.210 nan 0.000 0.413 236 G N 0.246 109.045 108.800 -0.002 0.000 2.432 236 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.219 236 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.219 236 G C 1.263 176.168 174.900 0.008 0.000 1.135 236 G CA 0.899 45.996 45.100 -0.006 0.000 0.767 236 G HN 0.296 nan 8.290 nan 0.000 0.550 237 D N 0.348 120.759 120.400 0.018 0.000 2.149 237 D HA 0.009 4.648 4.640 -0.001 0.000 0.201 237 D C 1.785 178.096 176.300 0.019 0.000 0.972 237 D CA 0.534 54.548 54.000 0.023 0.000 0.835 237 D CB 0.016 40.834 40.800 0.031 0.000 0.966 237 D HN 0.413 nan 8.370 nan 0.000 0.476 238 Q N 0.000 119.810 119.800 0.017 0.000 2.315 238 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 238 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 238 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481