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 1tjo_1_A DATA FIRST_RESID 2 DATA SEQUENCE STQKNARATA GEVEGSDALR MDADRAEQCV DALNADLANV YVLYHQLKKH DATA SEQUENCE HWNVEGAEFR DLHLFLGEAA ETAEEVADEL AERVQALGGV PHASPETLQA DATA SEQUENCE EASVDVEDED VYDIRTSLAN DMAIYGDIIE ATREHTELAE NLGDHATAHM DATA SEQUENCE LREGLIELED DAHHIEHYLE DDTLVTQGAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 T N 1.934 116.487 114.554 -0.001 0.000 3.113 3 T HA 0.196 4.546 4.350 0.001 0.000 0.256 3 T C 1.107 175.807 174.700 -0.001 0.000 1.131 3 T CA 0.789 62.888 62.100 -0.001 0.000 1.074 3 T CB -0.069 68.799 68.868 -0.001 0.000 0.944 3 T HN 0.470 nan 8.240 nan 0.000 0.516 4 Q N -0.021 119.779 119.800 -0.001 0.000 2.171 4 Q HA 0.206 4.547 4.340 0.001 0.000 0.218 4 Q C 0.029 176.029 176.000 -0.000 0.000 0.822 4 Q CA -0.119 55.683 55.803 -0.000 0.000 0.987 4 Q CB 0.724 29.462 28.738 -0.000 0.000 1.144 4 Q HN 0.265 nan 8.270 nan 0.000 0.494 5 K N 0.923 121.322 120.400 -0.000 0.000 2.295 5 K HA 0.136 4.456 4.320 0.001 0.000 0.270 5 K C 0.477 177.077 176.600 -0.000 0.000 1.011 5 K CA -0.114 56.172 56.287 -0.000 0.000 0.953 5 K CB 0.722 33.222 32.500 -0.000 0.000 0.956 5 K HN 0.147 nan 8.250 nan 0.000 0.477 6 N N 0.923 119.623 118.700 0.000 0.000 2.207 6 N HA -0.081 4.660 4.740 0.001 0.000 0.182 6 N C 0.371 175.881 175.510 0.000 0.000 1.020 6 N CA 0.388 53.438 53.050 0.000 0.000 0.858 6 N CB 0.140 38.627 38.487 0.000 0.000 0.991 6 N HN 0.592 nan 8.380 nan 0.000 0.427 7 A N 1.163 123.983 122.820 0.000 0.000 2.445 7 A HA 0.089 4.410 4.320 0.001 0.000 0.242 7 A C 1.333 178.917 177.584 -0.000 0.000 1.075 7 A CA -0.134 51.903 52.037 0.001 0.000 0.777 7 A CB 0.589 19.590 19.000 0.001 0.000 1.013 7 A HN 0.260 nan 8.150 nan 0.000 0.493 8 R N 0.860 121.359 120.500 -0.001 0.000 2.119 8 R HA 0.241 4.581 4.340 0.001 0.000 0.222 8 R C 0.445 176.743 176.300 -0.002 0.000 1.088 8 R CA 1.352 57.451 56.100 -0.002 0.000 0.984 8 R CB 0.012 30.311 30.300 -0.002 0.000 0.884 8 R HN 0.889 nan 8.270 nan 0.000 0.447 9 A N -0.422 122.396 122.820 -0.002 0.000 2.520 9 A HA 0.487 4.807 4.320 0.001 0.000 0.298 9 A C -1.148 176.435 177.584 -0.001 0.000 1.051 9 A CA -0.652 51.383 52.037 -0.003 0.000 0.690 9 A CB 1.938 20.934 19.000 -0.006 0.000 1.281 9 A HN 0.115 nan 8.150 nan 0.000 0.402 10 T N 2.080 116.634 114.554 -0.000 0.000 2.799 10 T HA 0.582 4.932 4.350 0.001 0.000 0.286 10 T C 0.647 175.351 174.700 0.006 0.000 0.973 10 T CA 0.441 62.543 62.100 0.003 0.000 1.035 10 T CB 1.239 70.109 68.868 0.003 0.000 0.932 10 T HN 1.383 nan 8.240 nan 0.000 0.469 11 A N 2.137 124.965 122.820 0.013 0.000 2.565 11 A HA 0.472 4.793 4.320 0.001 0.000 0.237 11 A C 1.650 179.248 177.584 0.023 0.000 1.053 11 A CA 0.513 52.565 52.037 0.024 0.000 0.755 11 A CB -0.846 18.180 19.000 0.044 0.000 0.980 11 A HN 1.632 nan 8.150 nan 0.000 0.506 12 G N 1.286 110.097 108.800 0.018 0.000 2.225 12 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 12 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 12 G C 0.132 175.032 174.900 -0.001 0.000 0.988 12 G CA 0.615 45.724 45.100 0.015 0.000 0.625 12 G HN 0.900 nan 8.290 nan 0.000 0.527 13 E N -0.367 119.829 120.200 -0.005 0.000 2.319 13 E HA 0.571 4.921 4.350 0.001 0.000 0.268 13 E C -0.458 176.131 176.600 -0.018 0.000 1.050 13 E CA -0.432 55.962 56.400 -0.010 0.000 0.878 13 E CB 2.161 31.857 29.700 -0.007 0.000 1.066 13 E HN 0.159 nan 8.360 nan 0.000 0.406 14 V N 2.157 122.059 119.914 -0.019 0.000 2.569 14 V HA 0.063 4.183 4.120 0.001 0.000 0.301 14 V C 0.291 176.373 176.094 -0.019 0.000 1.044 14 V CA -0.556 61.730 62.300 -0.024 0.000 0.874 14 V CB 1.458 33.263 31.823 -0.029 0.000 1.002 14 V HN 0.840 nan 8.190 nan 0.000 0.424 15 E N 3.473 123.662 120.200 -0.018 0.000 2.489 15 E HA 0.502 4.852 4.350 0.001 0.000 0.204 15 E C 0.975 177.566 176.600 -0.015 0.000 1.006 15 E CA 0.338 56.729 56.400 -0.015 0.000 0.936 15 E CB 0.979 30.672 29.700 -0.012 0.000 1.002 15 E HN 1.067 nan 8.360 nan 0.000 0.488 16 G N 1.129 109.918 108.800 -0.018 0.000 2.697 16 G HA2 -0.259 3.701 3.960 0.001 0.000 0.240 16 G HA3 -0.259 3.701 3.960 0.001 0.000 0.240 16 G C -0.424 174.467 174.900 -0.015 0.000 1.346 16 G CA -0.101 44.989 45.100 -0.017 0.000 0.887 16 G HN 0.413 nan 8.290 nan 0.000 0.569 17 S N -0.995 114.698 115.700 -0.012 0.000 2.619 17 S HA 0.579 5.049 4.470 0.001 0.000 0.280 17 S C 0.437 175.033 174.600 -0.007 0.000 1.150 17 S CA 0.362 58.556 58.200 -0.010 0.000 0.978 17 S CB 1.666 64.861 63.200 -0.010 0.000 1.041 17 S HN 0.533 nan 8.310 nan 0.000 0.485 18 D N 3.361 123.758 120.400 -0.006 0.000 2.213 18 D HA 0.068 4.708 4.640 0.001 0.000 0.205 18 D C 2.109 178.407 176.300 -0.003 0.000 0.961 18 D CA 1.184 55.181 54.000 -0.004 0.000 0.853 18 D CB -0.193 40.604 40.800 -0.004 0.000 0.967 18 D HN 0.628 nan 8.370 nan 0.000 0.496 19 A N 1.123 123.941 122.820 -0.003 0.000 1.908 19 A HA -0.131 4.189 4.320 0.001 0.000 0.218 19 A C 2.170 179.753 177.584 -0.001 0.000 1.181 19 A CA 1.028 53.064 52.037 -0.002 0.000 0.627 19 A CB -0.706 18.293 19.000 -0.003 0.000 0.818 19 A HN 0.229 nan 8.150 nan 0.000 0.445 20 L N -1.541 119.681 121.223 -0.002 0.000 2.592 20 L HA 0.096 4.436 4.340 0.001 0.000 0.227 20 L C 0.201 177.071 176.870 0.000 0.000 1.127 20 L CA -0.300 54.540 54.840 -0.000 0.000 0.884 20 L CB -0.126 41.932 42.059 -0.002 0.000 1.065 20 L HN 0.293 nan 8.230 nan 0.000 0.457 21 R N 0.468 120.967 120.500 -0.001 0.000 3.333 21 R HA -0.194 4.146 4.340 0.001 0.000 0.256 21 R C -0.344 175.955 176.300 -0.002 0.000 1.010 21 R CA 0.652 56.751 56.100 -0.001 0.000 0.680 21 R CB -1.825 28.477 30.300 0.003 0.000 1.102 21 R HN 0.277 nan 8.270 nan 0.000 0.440 22 M N 1.922 121.518 119.600 -0.006 0.000 2.046 22 M HA 0.176 4.656 4.480 0.001 0.000 0.309 22 M C -0.218 176.075 176.300 -0.012 0.000 0.935 22 M CA -0.729 54.565 55.300 -0.011 0.000 0.915 22 M CB 1.033 33.624 32.600 -0.015 0.000 1.474 22 M HN 0.176 nan 8.290 nan 0.000 0.415 23 D N 2.983 123.376 120.400 -0.011 0.000 2.378 23 D HA 0.076 4.716 4.640 0.001 0.000 0.238 23 D C 0.598 176.889 176.300 -0.015 0.000 1.180 23 D CA 0.211 54.205 54.000 -0.011 0.000 0.895 23 D CB 0.904 41.698 40.800 -0.010 0.000 1.192 23 D HN 0.670 nan 8.370 nan 0.000 0.438 24 A N 1.517 124.329 122.820 -0.013 0.000 1.969 24 A HA -0.223 4.097 4.320 0.001 0.000 0.218 24 A C 1.821 179.394 177.584 -0.017 0.000 1.169 24 A CA 1.902 53.929 52.037 -0.016 0.000 0.635 24 A CB -0.672 18.320 19.000 -0.013 0.000 0.810 24 A HN 0.751 nan 8.150 nan 0.000 0.445 25 D N -1.014 119.377 120.400 -0.015 0.000 2.097 25 D HA -0.157 4.483 4.640 0.001 0.000 0.195 25 D C 2.186 178.475 176.300 -0.019 0.000 0.989 25 D CA 1.420 55.411 54.000 -0.015 0.000 0.827 25 D CB -0.031 40.762 40.800 -0.011 0.000 0.966 25 D HN 0.389 nan 8.370 nan 0.000 0.456 26 R N -0.252 120.235 120.500 -0.021 0.000 2.073 26 R HA -0.048 4.292 4.340 0.001 0.000 0.234 26 R C 2.167 178.447 176.300 -0.032 0.000 1.134 26 R CA 1.448 57.532 56.100 -0.026 0.000 0.952 26 R CB -0.339 29.945 30.300 -0.027 0.000 0.850 26 R HN 0.184 nan 8.270 nan 0.000 0.433 27 A N 0.442 123.243 122.820 -0.030 0.000 1.933 27 A HA -0.230 4.090 4.320 0.001 0.000 0.218 27 A C 2.025 179.584 177.584 -0.041 0.000 1.175 27 A CA 1.728 53.744 52.037 -0.035 0.000 0.628 27 A CB -0.599 18.383 19.000 -0.030 0.000 0.814 27 A HN 0.552 nan 8.150 nan 0.000 0.444 28 E N -0.384 119.795 120.200 -0.035 0.000 2.110 28 E HA -0.261 4.089 4.350 0.001 0.000 0.193 28 E C 2.165 178.739 176.600 -0.044 0.000 0.988 28 E CA 1.422 57.800 56.400 -0.037 0.000 0.804 28 E CB -0.134 29.550 29.700 -0.026 0.000 0.745 28 E HN 0.785 nan 8.360 nan 0.000 0.458 29 Q N -0.423 119.353 119.800 -0.041 0.000 2.079 29 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 29 Q C 2.449 178.405 176.000 -0.073 0.000 0.974 29 Q CA 1.573 57.348 55.803 -0.047 0.000 0.840 29 Q CB -0.093 28.624 28.738 -0.035 0.000 0.898 29 Q HN 0.400 nan 8.270 nan 0.000 0.430 30 C N -0.291 118.966 119.300 -0.072 0.000 2.429 30 C HA -0.082 4.378 4.460 0.001 0.000 0.277 30 C C 2.690 177.611 174.990 -0.114 0.000 1.262 30 C CA 0.411 59.374 59.018 -0.092 0.000 1.733 30 C CB -0.687 27.012 27.740 -0.068 0.000 2.010 30 C HN 0.340 nan 8.230 nan 0.000 0.483 31 V N 1.203 121.062 119.914 -0.093 0.000 2.343 31 V HA -0.192 3.928 4.120 0.001 0.000 0.247 31 V C 2.063 178.086 176.094 -0.118 0.000 1.051 31 V CA 2.210 64.449 62.300 -0.101 0.000 1.036 31 V CB -0.720 31.053 31.823 -0.084 0.000 0.654 31 V HN 0.481 nan 8.190 nan 0.000 0.451 32 D N 0.536 120.876 120.400 -0.101 0.000 2.123 32 D HA -0.163 4.478 4.640 0.001 0.000 0.196 32 D C 2.178 178.395 176.300 -0.138 0.000 0.992 32 D CA 1.754 55.703 54.000 -0.086 0.000 0.833 32 D CB -0.302 40.464 40.800 -0.057 0.000 0.954 32 D HN 0.472 nan 8.370 nan 0.000 0.455 33 A N 0.335 123.002 122.820 -0.255 0.000 1.872 33 A HA -0.045 4.275 4.320 0.001 0.000 0.214 33 A C 2.394 179.721 177.584 -0.428 0.000 1.187 33 A CA 0.700 52.384 52.037 -0.589 0.000 0.614 33 A CB -0.745 17.726 19.000 -0.882 0.000 0.826 33 A HN 0.180 nan 8.150 nan 0.000 0.442 34 L N -0.247 120.827 121.223 -0.249 0.000 2.046 34 L HA -0.196 4.144 4.340 0.001 0.000 0.208 34 L C 2.398 179.220 176.870 -0.080 0.000 1.077 34 L CA 1.277 56.041 54.840 -0.127 0.000 0.747 34 L CB -0.609 41.391 42.059 -0.100 0.000 0.896 34 L HN 0.350 nan 8.230 nan 0.000 0.432 35 N N 0.104 118.738 118.700 -0.109 0.000 2.166 35 N HA -0.132 4.608 4.740 0.001 0.000 0.186 35 N C 1.814 177.377 175.510 0.088 0.000 1.019 35 N CA 1.450 54.428 53.050 -0.121 0.000 0.856 35 N CB -0.112 38.160 38.487 -0.360 0.000 0.993 35 N HN 0.317 nan 8.380 nan 0.000 0.426 36 A N 0.813 123.679 122.820 0.077 0.000 1.898 36 A HA -0.126 4.194 4.320 0.001 0.000 0.216 36 A C 1.833 179.495 177.584 0.131 0.000 1.181 36 A CA 1.546 53.662 52.037 0.132 0.000 0.620 36 A CB -0.434 18.632 19.000 0.110 0.000 0.819 36 A HN 0.159 nan 8.150 nan 0.000 0.442 37 D N -0.316 120.154 120.400 0.116 0.000 2.097 37 D HA -0.143 4.498 4.640 0.001 0.000 0.195 37 D C 1.874 178.214 176.300 0.067 0.000 0.989 37 D CA 1.400 55.465 54.000 0.109 0.000 0.827 37 D CB -0.512 40.361 40.800 0.122 0.000 0.966 37 D HN 0.344 nan 8.370 nan 0.000 0.456 38 L N 1.032 122.292 121.223 0.063 0.000 2.013 38 L HA -0.159 4.182 4.340 0.001 0.000 0.212 38 L C 2.101 179.055 176.870 0.141 0.000 1.073 38 L CA 2.080 56.961 54.840 0.068 0.000 0.753 38 L CB -0.846 41.258 42.059 0.074 0.000 0.890 38 L HN -0.010 nan 8.230 nan 0.000 0.432 39 A N -0.484 122.447 122.820 0.186 0.000 1.877 39 A HA -0.217 4.103 4.320 0.001 0.000 0.216 39 A C 2.113 179.773 177.584 0.126 0.000 1.186 39 A CA 1.866 54.008 52.037 0.176 0.000 0.620 39 A CB -0.822 18.259 19.000 0.135 0.000 0.822 39 A HN 0.615 nan 8.150 nan 0.000 0.443 40 N N 0.026 118.778 118.700 0.087 0.000 2.188 40 N HA -0.102 4.639 4.740 0.001 0.000 0.184 40 N C 1.644 177.165 175.510 0.018 0.000 1.018 40 N CA 1.524 54.602 53.050 0.046 0.000 0.858 40 N CB -0.439 38.067 38.487 0.033 0.000 0.989 40 N HN 0.265 nan 8.380 nan 0.000 0.426 41 V N 0.041 119.956 119.914 0.002 0.000 2.453 41 V HA -0.166 3.954 4.120 0.001 0.000 0.247 41 V C 1.726 177.792 176.094 -0.046 0.000 1.048 41 V CA 1.131 63.385 62.300 -0.076 0.000 1.049 41 V CB -0.600 31.144 31.823 -0.132 0.000 0.672 41 V HN 0.305 nan 8.190 nan 0.000 0.457 42 Y N 0.355 120.671 120.300 0.027 0.000 2.314 42 Y HA -0.186 4.364 4.550 0.000 0.000 0.293 42 Y C 2.458 178.470 175.900 0.186 0.000 1.129 42 Y CA 1.338 59.490 58.100 0.088 0.000 1.201 42 Y CB 0.099 38.611 38.460 0.087 0.000 0.999 42 Y HN 0.269 nan 8.280 nan 0.000 0.541 43 V N -1.609 118.462 119.914 0.262 0.000 2.343 43 V HA -0.270 3.851 4.120 0.001 0.000 0.247 43 V C 2.114 178.258 176.094 0.083 0.000 1.051 43 V CA 1.594 63.995 62.300 0.168 0.000 1.036 43 V CB -1.174 30.698 31.823 0.082 0.000 0.654 43 V HN 0.368 nan 8.190 nan 0.000 0.451 44 L N 0.209 121.434 121.223 0.003 0.000 1.989 44 L HA -0.131 4.209 4.340 0.001 0.000 0.211 44 L C 2.505 179.305 176.870 -0.116 0.000 1.071 44 L CA 2.667 57.432 54.840 -0.125 0.000 0.749 44 L CB -1.211 40.695 42.059 -0.254 0.000 0.890 44 L HN 0.514 nan 8.230 nan 0.000 0.431 45 Y N -0.353 119.845 120.300 -0.170 0.000 2.114 45 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 45 Y C 2.700 178.445 175.900 -0.259 0.000 1.165 45 Y CA 2.417 60.382 58.100 -0.225 0.000 1.148 45 Y CB -0.613 37.724 38.460 -0.204 0.000 0.972 45 Y HN 0.384 nan 8.280 nan 0.000 0.504 46 H N -0.305 118.693 119.070 -0.121 0.000 2.423 46 H HA -0.138 4.418 4.556 0.001 0.000 0.297 46 H C 2.150 177.249 175.328 -0.381 0.000 1.075 46 H CA 1.803 57.685 56.048 -0.277 0.000 1.342 46 H CB -0.130 29.624 29.762 -0.012 0.000 1.395 46 H HN 0.555 nan 8.280 nan 0.000 0.530 47 Q N 0.398 120.067 119.800 -0.218 0.000 2.187 47 Q HA -0.019 4.321 4.340 0.001 0.000 0.199 47 Q C 2.343 177.986 176.000 -0.594 0.000 0.957 47 Q CA 0.301 55.874 55.803 -0.384 0.000 0.857 47 Q CB 0.213 28.785 28.738 -0.277 0.000 0.929 47 Q HN 0.359 nan 8.270 nan 0.000 0.453 48 L N 0.325 121.285 121.223 -0.438 0.000 2.056 48 L HA -0.198 4.142 4.340 0.001 0.000 0.207 48 L C 2.398 178.964 176.870 -0.506 0.000 1.078 48 L CA 0.877 55.494 54.840 -0.370 0.000 0.749 48 L CB -0.385 41.486 42.059 -0.313 0.000 0.901 48 L HN 0.098 nan 8.230 nan 0.000 0.433 49 K N 0.528 120.465 120.400 -0.772 0.000 2.032 49 K HA -0.229 4.091 4.320 0.001 0.000 0.209 49 K C 1.988 177.800 176.600 -1.314 0.000 1.048 49 K CA 1.389 56.982 56.287 -1.156 0.000 0.927 49 K CB -0.384 31.279 32.500 -1.395 0.000 0.712 49 K HN 0.248 nan 8.250 nan 0.000 0.441 50 K N 0.547 120.434 120.400 -0.855 0.000 2.020 50 K HA -0.201 4.119 4.320 0.001 0.000 0.212 50 K C 2.029 178.612 176.600 -0.028 0.000 1.050 50 K CA 1.802 57.902 56.287 -0.312 0.000 0.929 50 K CB -0.199 32.189 32.500 -0.187 0.000 0.714 50 K HN 0.387 nan 8.250 nan 0.000 0.443 51 H N -2.006 117.011 119.070 -0.087 0.000 2.357 51 H HA -0.150 4.406 4.556 0.000 0.000 0.301 51 H C 2.261 177.628 175.328 0.066 0.000 1.082 51 H CA 1.237 57.295 56.048 0.018 0.000 1.342 51 H CB -0.173 29.602 29.762 0.023 0.000 1.389 51 H HN 0.466 nan 8.280 nan 0.000 0.511 52 H N 0.243 119.290 119.070 -0.039 0.000 2.319 52 H HA -0.222 4.334 4.556 0.001 0.000 0.297 52 H C 1.697 177.181 175.328 0.260 0.000 1.097 52 H CA 2.074 58.094 56.048 -0.046 0.000 1.285 52 H CB -0.261 29.290 29.762 -0.351 0.000 1.368 52 H HN 0.367 nan 8.280 nan 0.000 0.495 53 W N 0.525 121.891 121.300 0.111 0.000 2.388 53 W HA -0.023 4.637 4.660 0.001 0.000 0.294 53 W C 1.694 178.251 176.519 0.064 0.000 1.212 53 W CA 0.800 58.175 57.345 0.051 0.000 1.271 53 W CB -0.626 28.878 29.460 0.073 0.000 1.126 53 W HN 0.372 nan 8.180 nan 0.000 0.535 54 N N -0.445 118.446 118.700 0.318 0.000 2.322 54 N HA -0.025 4.715 4.740 0.001 0.000 0.181 54 N C 0.470 176.064 175.510 0.141 0.000 1.088 54 N CA 0.118 53.288 53.050 0.201 0.000 0.885 54 N CB 0.468 39.075 38.487 0.200 0.000 1.013 54 N HN -0.202 nan 8.380 nan 0.000 0.472 55 V N 1.843 121.872 119.914 0.191 0.000 2.694 55 V HA -0.034 4.087 4.120 0.001 0.000 0.306 55 V C -0.015 176.171 176.094 0.153 0.000 1.054 55 V CA 0.570 62.974 62.300 0.174 0.000 1.161 55 V CB 0.357 32.308 31.823 0.214 0.000 0.916 55 V HN 0.169 nan 8.190 nan 0.000 0.490 56 E N 3.829 124.078 120.200 0.081 0.000 2.433 56 E HA 0.763 5.113 4.350 0.001 0.000 0.273 56 E C 0.008 176.643 176.600 0.058 0.000 0.950 56 E CA -0.261 56.116 56.400 -0.038 0.000 0.796 56 E CB 2.095 31.731 29.700 -0.106 0.000 1.330 56 E HN 1.218 nan 8.360 nan 0.000 0.455 57 G N 0.116 108.927 108.800 0.018 0.000 2.500 57 G HA2 -0.087 3.874 3.960 0.001 0.000 0.209 57 G HA3 -0.087 3.874 3.960 0.001 0.000 0.209 57 G C 0.500 175.504 174.900 0.174 0.000 1.283 57 G CA -0.109 45.034 45.100 0.071 0.000 0.960 57 G HN 0.659 nan 8.290 nan 0.000 0.528 58 A N -0.879 122.011 122.820 0.117 0.000 2.019 58 A HA 0.235 4.555 4.320 0.001 0.000 0.219 58 A C 1.715 179.372 177.584 0.122 0.000 1.164 58 A CA 2.521 54.625 52.037 0.113 0.000 0.644 58 A CB -0.316 18.724 19.000 0.068 0.000 0.805 58 A HN 0.822 nan 8.150 nan 0.000 0.449 59 E N -1.066 119.204 120.200 0.117 0.000 2.558 59 E HA 0.202 4.553 4.350 0.001 0.000 0.205 59 E C 0.887 177.515 176.600 0.047 0.000 1.006 59 E CA -0.161 56.282 56.400 0.070 0.000 0.961 59 E CB -0.248 29.483 29.700 0.051 0.000 1.044 59 E HN 0.787 nan 8.360 nan 0.000 0.465 60 F N 0.123 120.085 119.950 0.019 0.000 2.234 60 F HA 0.039 4.566 4.527 0.000 0.000 0.299 60 F C 1.984 177.825 175.800 0.068 0.000 1.087 60 F CA 0.827 58.842 58.000 0.025 0.000 1.340 60 F CB 0.090 39.092 39.000 0.003 0.000 1.031 60 F HN -0.091 nan 8.300 nan 0.000 0.500 61 R N 0.541 120.253 120.500 -1.315 0.000 2.073 61 R HA -0.148 4.192 4.340 0.001 0.000 0.229 61 R C 1.949 178.075 176.300 -0.290 0.000 1.120 61 R CA 1.790 57.254 56.100 -1.060 0.000 0.967 61 R CB -0.661 29.127 30.300 -0.853 0.000 0.862 61 R HN 0.446 nan 8.270 nan 0.000 0.436 62 D N 0.164 120.471 120.400 -0.154 0.000 2.117 62 D HA -0.162 4.478 4.640 0.001 0.000 0.197 62 D C 1.935 178.300 176.300 0.109 0.000 0.987 62 D CA 1.161 55.179 54.000 0.030 0.000 0.829 62 D CB 0.016 40.868 40.800 0.086 0.000 0.961 62 D HN 0.194 nan 8.370 nan 0.000 0.460 63 L N -0.826 120.413 121.223 0.026 0.000 2.093 63 L HA -0.102 4.239 4.340 0.001 0.000 0.208 63 L C 2.365 179.342 176.870 0.179 0.000 1.085 63 L CA 1.128 55.995 54.840 0.045 0.000 0.755 63 L CB -0.527 41.484 42.059 -0.081 0.000 0.904 63 L HN 0.239 nan 8.230 nan 0.000 0.435 64 H N 0.242 119.341 119.070 0.048 0.000 2.352 64 H HA -0.170 4.386 4.556 0.001 0.000 0.299 64 H C 2.148 177.615 175.328 0.231 0.000 1.097 64 H CA 1.798 57.919 56.048 0.122 0.000 1.311 64 H CB 0.019 29.784 29.762 0.005 0.000 1.377 64 H HN 0.151 nan 8.280 nan 0.000 0.504 65 L N -0.988 120.327 121.223 0.154 0.000 2.027 65 L HA -0.122 4.218 4.340 0.001 0.000 0.206 65 L C 2.303 179.213 176.870 0.067 0.000 1.074 65 L CA 1.294 56.191 54.840 0.094 0.000 0.745 65 L CB -0.560 41.570 42.059 0.118 0.000 0.898 65 L HN 0.301 nan 8.230 nan 0.000 0.433 66 F N 0.823 120.801 119.950 0.046 0.000 2.095 66 F HA -0.226 4.301 4.527 0.000 0.000 0.298 66 F C 2.129 177.924 175.800 -0.007 0.000 1.104 66 F CA 1.605 59.636 58.000 0.050 0.000 1.232 66 F CB -0.300 38.808 39.000 0.179 0.000 0.987 66 F HN -0.130 nan 8.300 nan 0.000 0.475 67 L N 0.012 121.102 121.223 -0.221 0.000 2.093 67 L HA -0.060 4.280 4.340 0.001 0.000 0.208 67 L C 2.825 179.424 176.870 -0.452 0.000 1.085 67 L CA 1.160 55.801 54.840 -0.332 0.000 0.755 67 L CB -1.494 40.553 42.059 -0.020 0.000 0.904 67 L HN 0.356 nan 8.230 nan 0.000 0.435 68 G N -0.286 108.231 108.800 -0.473 0.000 2.421 68 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 68 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 68 G C 1.426 176.059 174.900 -0.446 0.000 1.171 68 G CA 0.541 45.175 45.100 -0.776 0.000 0.775 68 G HN 0.396 nan 8.290 nan 0.000 0.543 69 E N 0.545 120.545 120.200 -0.333 0.000 2.077 69 E HA -0.041 4.310 4.350 0.001 0.000 0.193 69 E C 2.914 179.331 176.600 -0.306 0.000 0.989 69 E CA 0.782 57.028 56.400 -0.257 0.000 0.800 69 E CB -0.185 29.401 29.700 -0.190 0.000 0.746 69 E HN 0.410 nan 8.360 nan 0.000 0.452 70 A N 1.454 123.989 122.820 -0.475 0.000 1.902 70 A HA -0.105 4.215 4.320 0.001 0.000 0.217 70 A C 2.385 179.833 177.584 -0.227 0.000 1.181 70 A CA 1.646 53.449 52.037 -0.392 0.000 0.623 70 A CB -0.603 18.061 19.000 -0.560 0.000 0.818 70 A HN 0.293 nan 8.150 nan 0.000 0.443 71 A N -0.356 122.293 122.820 -0.286 0.000 1.898 71 A HA -0.168 4.153 4.320 0.001 0.000 0.216 71 A C 2.023 179.586 177.584 -0.035 0.000 1.181 71 A CA 1.760 53.673 52.037 -0.207 0.000 0.620 71 A CB -0.528 18.211 19.000 -0.436 0.000 0.819 71 A HN 0.679 nan 8.150 nan 0.000 0.442 72 E N -0.709 119.426 120.200 -0.109 0.000 2.110 72 E HA -0.164 4.187 4.350 0.001 0.000 0.193 72 E C 1.893 178.447 176.600 -0.077 0.000 0.988 72 E CA 1.608 57.970 56.400 -0.063 0.000 0.804 72 E CB -0.161 29.486 29.700 -0.089 0.000 0.745 72 E HN 0.530 nan 8.360 nan 0.000 0.458 73 T N 0.356 114.855 114.554 -0.092 0.000 2.708 73 T HA -0.120 4.231 4.350 0.001 0.000 0.266 73 T C 1.814 176.462 174.700 -0.087 0.000 1.037 73 T CA 1.347 63.399 62.100 -0.080 0.000 1.146 73 T CB -0.282 68.545 68.868 -0.069 0.000 0.865 73 T HN 0.352 nan 8.240 nan 0.000 0.435 74 A N 1.150 123.923 122.820 -0.079 0.000 1.933 74 A HA -0.113 4.208 4.320 0.001 0.000 0.218 74 A C 2.203 179.642 177.584 -0.242 0.000 1.175 74 A CA 1.699 53.665 52.037 -0.118 0.000 0.628 74 A CB -0.541 18.412 19.000 -0.080 0.000 0.814 74 A HN 0.577 nan 8.150 nan 0.000 0.444 75 E N -0.193 119.864 120.200 -0.237 0.000 2.077 75 E HA -0.230 4.120 4.350 0.001 0.000 0.193 75 E C 1.899 178.298 176.600 -0.335 0.000 0.989 75 E CA 1.450 57.572 56.400 -0.464 0.000 0.800 75 E CB -0.092 29.385 29.700 -0.372 0.000 0.746 75 E HN 0.765 nan 8.360 nan 0.000 0.452 76 E N -0.307 119.773 120.200 -0.200 0.000 2.072 76 E HA -0.144 4.206 4.350 0.001 0.000 0.191 76 E C 2.149 178.660 176.600 -0.148 0.000 0.985 76 E CA 1.136 57.449 56.400 -0.145 0.000 0.801 76 E CB 0.177 29.819 29.700 -0.097 0.000 0.750 76 E HN 0.106 nan 8.360 nan 0.000 0.452 77 V N 1.229 121.049 119.914 -0.156 0.000 2.358 77 V HA -0.262 3.858 4.120 0.001 0.000 0.246 77 V C 2.291 178.279 176.094 -0.177 0.000 1.047 77 V CA 1.764 63.983 62.300 -0.136 0.000 1.035 77 V CB -0.686 31.071 31.823 -0.109 0.000 0.658 77 V HN 0.327 nan 8.190 nan 0.000 0.452 78 A N 0.076 122.717 122.820 -0.298 0.000 1.940 78 A HA -0.326 3.994 4.320 0.001 0.000 0.219 78 A C 2.035 179.482 177.584 -0.227 0.000 1.176 78 A CA 2.335 54.147 52.037 -0.375 0.000 0.631 78 A CB -0.715 17.741 19.000 -0.908 0.000 0.814 78 A HN 0.606 nan 8.150 nan 0.000 0.446 79 D N -0.786 119.492 120.400 -0.203 0.000 2.117 79 D HA -0.137 4.503 4.640 0.001 0.000 0.197 79 D C 1.976 178.234 176.300 -0.071 0.000 0.987 79 D CA 1.383 55.322 54.000 -0.102 0.000 0.829 79 D CB -0.034 40.710 40.800 -0.093 0.000 0.961 79 D HN 0.420 nan 8.370 nan 0.000 0.460 80 E N -0.393 119.759 120.200 -0.079 0.000 2.072 80 E HA -0.125 4.226 4.350 0.001 0.000 0.191 80 E C 2.195 178.766 176.600 -0.049 0.000 0.985 80 E CA 0.526 56.893 56.400 -0.055 0.000 0.801 80 E CB -0.105 29.561 29.700 -0.056 0.000 0.750 80 E HN 0.324 nan 8.360 nan 0.000 0.452 81 L N 0.745 121.932 121.223 -0.060 0.000 2.056 81 L HA -0.084 4.256 4.340 0.001 0.000 0.207 81 L C 2.429 179.273 176.870 -0.044 0.000 1.078 81 L CA 1.712 56.523 54.840 -0.049 0.000 0.749 81 L CB -1.328 40.701 42.059 -0.050 0.000 0.901 81 L HN 0.010 nan 8.230 nan 0.000 0.433 82 A N -0.646 122.152 122.820 -0.037 0.000 1.902 82 A HA -0.197 4.124 4.320 0.001 0.000 0.217 82 A C 2.244 179.813 177.584 -0.026 0.000 1.181 82 A CA 1.538 53.562 52.037 -0.021 0.000 0.623 82 A CB -0.493 18.516 19.000 0.015 0.000 0.818 82 A HN 0.500 nan 8.150 nan 0.000 0.443 83 E N -1.022 119.163 120.200 -0.024 0.000 2.150 83 E HA -0.201 4.149 4.350 0.001 0.000 0.193 83 E C 2.259 178.845 176.600 -0.023 0.000 0.985 83 E CA 1.100 57.488 56.400 -0.021 0.000 0.814 83 E CB -0.101 29.588 29.700 -0.018 0.000 0.752 83 E HN 0.436 nan 8.360 nan 0.000 0.466 84 R N 0.903 121.386 120.500 -0.027 0.000 2.075 84 R HA -0.089 4.252 4.340 0.001 0.000 0.232 84 R C 2.134 178.412 176.300 -0.037 0.000 1.126 84 R CA 0.847 56.931 56.100 -0.027 0.000 0.963 84 R CB -0.661 29.623 30.300 -0.026 0.000 0.858 84 R HN -0.006 nan 8.270 nan 0.000 0.435 85 V N 0.976 120.861 119.914 -0.049 0.000 2.282 85 V HA -0.295 3.826 4.120 0.001 0.000 0.249 85 V C 2.486 178.549 176.094 -0.051 0.000 1.057 85 V CA 2.180 64.442 62.300 -0.063 0.000 1.032 85 V CB -0.596 31.174 31.823 -0.088 0.000 0.645 85 V HN 0.445 nan 8.190 nan 0.000 0.447 86 Q N -0.356 119.420 119.800 -0.041 0.000 2.124 86 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 86 Q C 2.318 178.303 176.000 -0.025 0.000 0.977 86 Q CA 1.993 57.778 55.803 -0.031 0.000 0.850 86 Q CB -0.343 28.381 28.738 -0.023 0.000 0.901 86 Q HN 0.642 nan 8.270 nan 0.000 0.429 87 A N 0.420 123.226 122.820 -0.022 0.000 1.972 87 A HA -0.098 4.222 4.320 0.001 0.000 0.219 87 A C 1.962 179.535 177.584 -0.019 0.000 1.169 87 A CA 0.880 52.907 52.037 -0.017 0.000 0.635 87 A CB -0.452 18.540 19.000 -0.013 0.000 0.810 87 A HN 0.391 nan 8.150 nan 0.000 0.446 88 L N -1.138 120.070 121.223 -0.025 0.000 2.612 88 L HA 0.210 4.551 4.340 0.001 0.000 0.230 88 L C 1.503 178.356 176.870 -0.028 0.000 1.140 88 L CA 0.472 55.295 54.840 -0.027 0.000 0.896 88 L CB -0.209 41.829 42.059 -0.035 0.000 1.065 88 L HN 0.580 nan 8.230 nan 0.000 0.447 89 G N -0.096 108.688 108.800 -0.027 0.000 2.132 89 G HA2 -0.202 3.758 3.960 0.001 0.000 0.234 89 G HA3 -0.202 3.758 3.960 0.001 0.000 0.234 89 G C 0.416 175.298 174.900 -0.029 0.000 0.989 89 G CA -0.122 44.964 45.100 -0.024 0.000 0.676 89 G HN 0.512 nan 8.290 nan 0.000 0.522 90 G N -1.558 107.218 108.800 -0.040 0.000 2.557 90 G HA2 0.687 4.647 3.960 0.001 0.000 0.302 90 G HA3 0.687 4.647 3.960 0.001 0.000 0.302 90 G C -0.438 174.431 174.900 -0.052 0.000 1.311 90 G CA -0.163 44.907 45.100 -0.050 0.000 1.030 90 G HN 0.931 nan 8.290 nan 0.000 0.509 91 V N 2.552 122.428 119.914 -0.064 0.000 2.326 91 V HA 0.322 4.443 4.120 0.001 0.000 0.281 91 V C -1.953 174.078 176.094 -0.106 0.000 1.015 91 V CA -1.317 60.948 62.300 -0.058 0.000 0.823 91 V CB 1.430 33.236 31.823 -0.028 0.000 1.009 91 V HN 0.603 nan 8.190 nan 0.000 0.436 92 P HA 0.151 nan 4.420 nan 0.000 0.271 92 P C -0.356 176.902 177.300 -0.070 0.000 1.216 92 P CA -0.180 62.846 63.100 -0.123 0.000 0.776 92 P CB 0.420 32.092 31.700 -0.047 0.000 0.881 93 H N 1.316 120.399 119.070 0.021 0.000 2.928 93 H HA 0.173 4.730 4.556 0.001 0.000 0.338 93 H C 1.069 176.407 175.328 0.017 0.000 1.047 93 H CA 0.429 56.488 56.048 0.019 0.000 1.435 93 H CB 0.549 30.328 29.762 0.028 0.000 1.428 93 H HN 0.550 nan 8.280 nan 0.000 0.590 94 A N 2.869 125.761 122.820 0.120 0.000 1.921 94 A HA 0.079 4.399 4.320 0.001 0.000 0.202 94 A C 0.954 178.526 177.584 -0.020 0.000 1.721 94 A CA 0.430 52.488 52.037 0.035 0.000 1.025 94 A CB -0.391 18.623 19.000 0.023 0.000 1.060 94 A HN 0.628 nan 8.150 nan 0.000 0.535 95 S N 0.609 116.303 115.700 -0.011 0.000 2.585 95 S HA 0.322 4.792 4.470 0.001 0.000 0.273 95 S C -1.789 172.776 174.600 -0.059 0.000 1.339 95 S CA -0.479 57.699 58.200 -0.038 0.000 1.028 95 S CB 0.883 64.067 63.200 -0.026 0.000 0.906 95 S HN 0.080 nan 8.310 nan 0.000 0.528 96 P HA -0.150 nan 4.420 nan 0.000 0.215 96 P C 1.568 178.823 177.300 -0.076 0.000 1.153 96 P CA 1.463 64.503 63.100 -0.100 0.000 0.853 96 P CB -0.008 31.618 31.700 -0.122 0.000 0.788 97 E N -0.740 119.423 120.200 -0.062 0.000 2.085 97 E HA -0.186 4.164 4.350 0.001 0.000 0.194 97 E C 1.504 178.069 176.600 -0.058 0.000 0.994 97 E CA 1.905 58.273 56.400 -0.053 0.000 0.801 97 E CB -0.728 28.946 29.700 -0.042 0.000 0.743 97 E HN 0.100 nan 8.360 nan 0.000 0.453 98 T N 1.678 116.196 114.554 -0.060 0.000 2.708 98 T HA -0.136 4.215 4.350 0.001 0.000 0.266 98 T C 1.955 176.579 174.700 -0.126 0.000 1.037 98 T CA 1.479 63.524 62.100 -0.093 0.000 1.146 98 T CB -0.264 68.568 68.868 -0.059 0.000 0.865 98 T HN 0.157 nan 8.240 nan 0.000 0.435 99 L N 0.686 121.874 121.223 -0.058 0.000 2.012 99 L HA -0.192 4.148 4.340 0.001 0.000 0.210 99 L C 2.900 179.761 176.870 -0.015 0.000 1.073 99 L CA 1.620 56.456 54.840 -0.007 0.000 0.748 99 L CB -0.515 41.573 42.059 0.048 0.000 0.891 99 L HN 0.318 nan 8.230 nan 0.000 0.431 100 Q N -0.342 119.445 119.800 -0.023 0.000 2.123 100 Q HA -0.166 4.174 4.340 0.001 0.000 0.199 100 Q C 2.283 178.262 176.000 -0.035 0.000 0.966 100 Q CA 1.356 57.149 55.803 -0.016 0.000 0.845 100 Q CB -0.027 28.698 28.738 -0.023 0.000 0.907 100 Q HN 0.499 nan 8.270 nan 0.000 0.439 101 A N 0.902 123.686 122.820 -0.059 0.000 1.933 101 A HA -0.175 4.146 4.320 0.001 0.000 0.218 101 A C 1.768 179.303 177.584 -0.082 0.000 1.175 101 A CA 1.525 53.522 52.037 -0.066 0.000 0.628 101 A CB -0.362 18.592 19.000 -0.077 0.000 0.814 101 A HN 0.387 nan 8.150 nan 0.000 0.444 102 E N -0.081 120.036 120.200 -0.137 0.000 2.435 102 E HA 0.194 4.545 4.350 0.001 0.000 0.195 102 E C 0.778 177.350 176.600 -0.047 0.000 1.029 102 E CA 0.551 56.859 56.400 -0.153 0.000 0.865 102 E CB -0.258 29.189 29.700 -0.422 0.000 0.833 102 E HN 0.545 nan 8.360 nan 0.000 0.510 103 A N 1.493 124.301 122.820 -0.019 0.000 2.401 103 A HA 0.179 4.500 4.320 0.001 0.000 0.259 103 A C 1.328 178.920 177.584 0.013 0.000 1.103 103 A CA 0.144 52.191 52.037 0.017 0.000 0.789 103 A CB 0.456 19.472 19.000 0.028 0.000 1.035 103 A HN 0.137 nan 8.150 nan 0.000 0.491 104 S N 1.495 117.210 115.700 0.024 0.000 2.503 104 S HA 0.111 4.581 4.470 0.001 0.000 0.217 104 S C 0.799 175.410 174.600 0.017 0.000 0.999 104 S CA 0.530 58.743 58.200 0.021 0.000 0.914 104 S CB -1.212 62.006 63.200 0.029 0.000 0.782 104 S HN 1.443 nan 8.310 nan 0.000 0.520 105 V N 0.364 120.288 119.914 0.017 0.000 3.133 105 V HA 0.421 4.541 4.120 0.001 0.000 0.305 105 V C -0.428 175.674 176.094 0.012 0.000 1.084 105 V CA -0.989 61.319 62.300 0.013 0.000 1.089 105 V CB 0.294 32.120 31.823 0.005 0.000 1.073 105 V HN 0.155 nan 8.190 nan 0.000 0.477 106 D N 1.850 122.258 120.400 0.013 0.000 2.225 106 D HA 0.449 5.090 4.640 0.001 0.000 0.248 106 D C -0.065 176.245 176.300 0.017 0.000 1.096 106 D CA 0.032 54.040 54.000 0.014 0.000 0.863 106 D CB 1.846 42.653 40.800 0.013 0.000 1.156 106 D HN 0.835 nan 8.370 nan 0.000 0.450 107 V N -0.305 119.621 119.914 0.019 0.000 2.483 107 V HA 0.403 4.523 4.120 0.001 0.000 0.295 107 V C 0.266 176.385 176.094 0.041 0.000 1.035 107 V CA -0.860 61.455 62.300 0.026 0.000 0.896 107 V CB 1.674 33.510 31.823 0.021 0.000 0.986 107 V HN 0.344 nan 8.190 nan 0.000 0.447 108 E N 2.863 123.103 120.200 0.067 0.000 2.415 108 E HA 0.108 4.458 4.350 0.001 0.000 0.262 108 E C -0.271 176.403 176.600 0.123 0.000 1.038 108 E CA 0.108 56.576 56.400 0.113 0.000 0.921 108 E CB 0.596 30.424 29.700 0.213 0.000 0.950 108 E HN 1.019 nan 8.360 nan 0.000 0.438 109 D N 1.647 122.142 120.400 0.159 0.000 2.393 109 D HA -0.056 4.584 4.640 0.001 0.000 0.246 109 D C 0.517 176.921 176.300 0.173 0.000 1.275 109 D CA -0.140 53.949 54.000 0.149 0.000 0.979 109 D CB 0.503 41.389 40.800 0.143 0.000 1.101 109 D HN 0.235 nan 8.370 nan 0.000 0.505 110 E N -0.771 119.496 120.200 0.112 0.000 2.502 110 E HA 0.014 4.365 4.350 0.001 0.000 0.194 110 E C -0.311 176.311 176.600 0.038 0.000 1.062 110 E CA 0.168 56.615 56.400 0.079 0.000 0.867 110 E CB -0.151 29.579 29.700 0.050 0.000 0.888 110 E HN 0.423 nan 8.360 nan 0.000 0.510 111 D N 0.253 120.657 120.400 0.007 0.000 2.358 111 D HA 0.100 4.740 4.640 0.001 0.000 0.244 111 D C 0.034 176.112 176.300 -0.370 0.000 1.163 111 D CA -0.200 53.681 54.000 -0.198 0.000 0.945 111 D CB 1.456 42.080 40.800 -0.294 0.000 1.152 111 D HN -0.266 nan 8.370 nan 0.000 0.451 112 V N 1.782 121.427 119.914 -0.449 0.000 2.394 112 V HA 0.257 4.377 4.120 0.001 0.000 0.282 112 V C -0.538 175.213 176.094 -0.571 0.000 1.031 112 V CA -0.507 61.596 62.300 -0.328 0.000 0.881 112 V CB 0.243 31.998 31.823 -0.113 0.000 0.982 112 V HN 0.361 nan 8.190 nan 0.000 0.451 113 Y N 1.578 121.901 120.300 0.039 0.000 2.568 113 Y HA 0.456 5.006 4.550 0.001 0.000 0.327 113 Y C 0.700 176.588 175.900 -0.020 0.000 1.163 113 Y CA -1.272 56.833 58.100 0.008 0.000 1.219 113 Y CB 0.867 39.331 38.460 0.007 0.000 1.308 113 Y HN 0.837 nan 8.280 nan 0.000 0.503 114 D N -0.291 120.195 120.400 0.144 0.000 2.354 114 D HA -0.041 4.600 4.640 0.001 0.000 0.238 114 D C 0.838 177.150 176.300 0.020 0.000 1.250 114 D CA -0.221 53.814 54.000 0.058 0.000 0.911 114 D CB 0.790 41.621 40.800 0.052 0.000 1.163 114 D HN 0.461 nan 8.370 nan 0.000 0.456 115 I N 0.021 120.588 120.570 -0.004 0.000 2.315 115 I HA -0.153 4.017 4.170 0.001 0.000 0.248 115 I C 2.148 178.236 176.117 -0.049 0.000 1.117 115 I CA 1.263 62.537 61.300 -0.044 0.000 1.404 115 I CB -0.253 37.731 38.000 -0.026 0.000 1.071 115 I HN 0.395 nan 8.210 nan 0.000 0.419 116 R N -0.679 119.812 120.500 -0.016 0.000 2.081 116 R HA -0.126 4.214 4.340 0.001 0.000 0.235 116 R C 2.173 178.466 176.300 -0.011 0.000 1.131 116 R CA 1.953 58.049 56.100 -0.006 0.000 0.960 116 R CB -0.814 29.490 30.300 0.007 0.000 0.856 116 R HN 0.355 nan 8.270 nan 0.000 0.436 117 T N 0.576 115.125 114.554 -0.009 0.000 2.708 117 T HA -0.103 4.248 4.350 0.001 0.000 0.266 117 T C 2.016 176.690 174.700 -0.044 0.000 1.037 117 T CA 1.647 63.735 62.100 -0.020 0.000 1.146 117 T CB -0.119 68.748 68.868 -0.002 0.000 0.865 117 T HN 0.222 nan 8.240 nan 0.000 0.435 118 S N 1.436 117.070 115.700 -0.109 0.000 2.353 118 S HA -0.057 4.414 4.470 0.001 0.000 0.222 118 S C 1.952 176.439 174.600 -0.189 0.000 1.035 118 S CA 0.864 58.852 58.200 -0.353 0.000 1.025 118 S CB -0.485 62.205 63.200 -0.850 0.000 0.902 118 S HN 0.156 nan 8.310 nan 0.000 0.440 119 L N 1.557 122.725 121.223 -0.092 0.000 2.083 119 L HA 0.027 4.367 4.340 0.001 0.000 0.209 119 L C 2.603 179.531 176.870 0.097 0.000 1.083 119 L CA 1.494 56.366 54.840 0.054 0.000 0.752 119 L CB -1.601 40.488 42.059 0.051 0.000 0.899 119 L HN 0.319 nan 8.230 nan 0.000 0.433 120 A N -0.555 122.298 122.820 0.054 0.000 1.930 120 A HA -0.190 4.130 4.320 0.001 0.000 0.217 120 A C 2.122 179.753 177.584 0.078 0.000 1.175 120 A CA 1.582 53.656 52.037 0.062 0.000 0.627 120 A CB -0.512 18.507 19.000 0.030 0.000 0.815 120 A HN 0.460 nan 8.150 nan 0.000 0.443 121 N N 0.700 119.446 118.700 0.077 0.000 2.166 121 N HA -0.122 4.618 4.740 0.001 0.000 0.186 121 N C 1.046 176.640 175.510 0.141 0.000 1.019 121 N CA 1.532 54.640 53.050 0.095 0.000 0.856 121 N CB -0.405 38.148 38.487 0.109 0.000 0.993 121 N HN 0.453 nan 8.380 nan 0.000 0.426 122 D N 0.619 121.142 120.400 0.206 0.000 2.117 122 D HA -0.095 4.545 4.640 0.001 0.000 0.198 122 D C 1.933 178.410 176.300 0.296 0.000 0.982 122 D CA 0.471 54.613 54.000 0.236 0.000 0.828 122 D CB -0.231 40.772 40.800 0.338 0.000 0.967 122 D HN 0.228 nan 8.370 nan 0.000 0.464 123 M N 0.568 120.334 119.600 0.276 0.000 2.149 123 M HA -0.196 4.285 4.480 0.001 0.000 0.261 123 M C 1.979 178.404 176.300 0.207 0.000 1.064 123 M CA 1.569 57.024 55.300 0.259 0.000 1.102 123 M CB 0.096 32.789 32.600 0.155 0.000 1.369 123 M HN 0.012 nan 8.290 nan 0.000 0.408 124 A N 0.252 123.157 122.820 0.141 0.000 1.930 124 A HA -0.116 4.204 4.320 0.001 0.000 0.217 124 A C 1.911 179.546 177.584 0.085 0.000 1.175 124 A CA 1.359 53.453 52.037 0.095 0.000 0.627 124 A CB -0.834 18.204 19.000 0.063 0.000 0.815 124 A HN 0.571 nan 8.150 nan 0.000 0.443 125 I N -2.002 118.610 120.570 0.071 0.000 2.179 125 I HA -0.296 3.874 4.170 0.001 0.000 0.242 125 I C 2.400 178.521 176.117 0.007 0.000 1.088 125 I CA 1.593 62.895 61.300 0.003 0.000 1.357 125 I CB -0.547 37.411 38.000 -0.069 0.000 1.051 125 I HN 0.397 nan 8.210 nan 0.000 0.409 126 Y N 1.046 121.371 120.300 0.043 0.000 2.128 126 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 126 Y C 2.672 178.590 175.900 0.030 0.000 1.154 126 Y CA 1.621 59.745 58.100 0.040 0.000 1.149 126 Y CB -0.885 37.610 38.460 0.059 0.000 0.976 126 Y HN 0.165 nan 8.280 nan 0.000 0.505 127 G N -0.450 108.472 108.800 0.203 0.000 2.418 127 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 127 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 127 G C 1.177 176.118 174.900 0.069 0.000 1.158 127 G CA 1.378 46.548 45.100 0.117 0.000 0.771 127 G HN 0.288 nan 8.290 nan 0.000 0.545 128 D N 0.512 120.945 120.400 0.055 0.000 2.117 128 D HA -0.055 4.586 4.640 0.001 0.000 0.197 128 D C 2.509 178.815 176.300 0.010 0.000 0.987 128 D CA 0.459 54.473 54.000 0.024 0.000 0.829 128 D CB -0.157 40.655 40.800 0.020 0.000 0.961 128 D HN 0.379 nan 8.370 nan 0.000 0.460 129 I N 0.272 120.853 120.570 0.019 0.000 2.315 129 I HA -0.175 3.995 4.170 0.001 0.000 0.248 129 I C 2.254 178.376 176.117 0.009 0.000 1.117 129 I CA 0.559 61.864 61.300 0.008 0.000 1.404 129 I CB -0.030 37.967 38.000 -0.005 0.000 1.071 129 I HN -0.044 nan 8.210 nan 0.000 0.419 130 I N 0.620 121.215 120.570 0.041 0.000 2.252 130 I HA -0.261 3.909 4.170 0.001 0.000 0.245 130 I C 2.453 178.563 176.117 -0.011 0.000 1.102 130 I CA 1.479 62.800 61.300 0.034 0.000 1.385 130 I CB -0.259 37.781 38.000 0.067 0.000 1.064 130 I HN 0.220 nan 8.210 nan 0.000 0.414 131 E N 0.779 120.968 120.200 -0.017 0.000 2.072 131 E HA -0.202 4.149 4.350 0.001 0.000 0.191 131 E C 2.339 178.872 176.600 -0.112 0.000 0.985 131 E CA 1.263 57.637 56.400 -0.044 0.000 0.801 131 E CB -0.193 29.491 29.700 -0.027 0.000 0.750 131 E HN 0.508 nan 8.360 nan 0.000 0.452 132 A N 0.979 123.708 122.820 -0.151 0.000 1.933 132 A HA -0.159 4.161 4.320 0.001 0.000 0.218 132 A C 2.368 179.640 177.584 -0.521 0.000 1.175 132 A CA 1.773 53.592 52.037 -0.362 0.000 0.628 132 A CB -0.796 18.040 19.000 -0.274 0.000 0.814 132 A HN 0.161 nan 8.150 nan 0.000 0.444 133 T N -0.395 114.031 114.554 -0.214 0.000 2.788 133 T HA -0.127 4.223 4.350 0.001 0.000 0.268 133 T C 2.045 176.699 174.700 -0.076 0.000 1.044 133 T CA 1.481 63.525 62.100 -0.095 0.000 1.139 133 T CB -0.224 68.637 68.868 -0.012 0.000 0.867 133 T HN 0.506 nan 8.240 nan 0.000 0.454 134 R N 0.920 121.373 120.500 -0.080 0.000 2.083 134 R HA -0.091 4.250 4.340 0.001 0.000 0.237 134 R C 2.565 178.836 176.300 -0.049 0.000 1.137 134 R CA 1.521 57.594 56.100 -0.046 0.000 0.951 134 R CB -0.211 30.067 30.300 -0.037 0.000 0.851 134 R HN 0.547 nan 8.270 nan 0.000 0.434 135 E N -0.530 119.602 120.200 -0.112 0.000 2.085 135 E HA -0.209 4.141 4.350 0.001 0.000 0.194 135 E C 1.838 178.452 176.600 0.023 0.000 0.994 135 E CA 1.399 57.752 56.400 -0.078 0.000 0.801 135 E CB -0.143 29.470 29.700 -0.144 0.000 0.743 135 E HN 0.624 nan 8.360 nan 0.000 0.453 136 H N -0.498 118.572 119.070 0.002 0.000 2.462 136 H HA -0.053 4.503 4.556 0.001 0.000 0.292 136 H C 2.581 177.905 175.328 -0.006 0.000 1.049 136 H CA 1.244 57.290 56.048 -0.003 0.000 1.334 136 H CB 0.085 29.845 29.762 -0.004 0.000 1.404 136 H HN 0.235 nan 8.280 nan 0.000 0.544 137 T N -0.639 113.976 114.554 0.102 0.000 2.777 137 T HA -0.147 4.203 4.350 0.001 0.000 0.266 137 T C 1.745 176.472 174.700 0.045 0.000 1.040 137 T CA 1.332 63.468 62.100 0.060 0.000 1.141 137 T CB -0.095 68.796 68.868 0.038 0.000 0.868 137 T HN 0.414 nan 8.240 nan 0.000 0.444 138 E N 0.774 120.998 120.200 0.041 0.000 2.106 138 E HA -0.014 4.337 4.350 0.001 0.000 0.192 138 E C 2.121 178.737 176.600 0.027 0.000 0.984 138 E CA 1.047 57.466 56.400 0.031 0.000 0.806 138 E CB -0.305 29.410 29.700 0.025 0.000 0.750 138 E HN 0.384 nan 8.360 nan 0.000 0.458 139 L N 1.117 122.367 121.223 0.045 0.000 2.012 139 L HA -0.165 4.176 4.340 0.001 0.000 0.210 139 L C 2.235 179.103 176.870 -0.003 0.000 1.073 139 L CA 2.192 57.051 54.840 0.031 0.000 0.748 139 L CB -0.617 41.479 42.059 0.061 0.000 0.891 139 L HN 0.037 nan 8.230 nan 0.000 0.431 140 A N -0.997 121.822 122.820 -0.003 0.000 1.902 140 A HA -0.191 4.130 4.320 0.001 0.000 0.217 140 A C 2.214 179.740 177.584 -0.096 0.000 1.181 140 A CA 1.743 53.754 52.037 -0.043 0.000 0.623 140 A CB -0.640 18.347 19.000 -0.022 0.000 0.818 140 A HN 0.612 nan 8.150 nan 0.000 0.443 141 E N -0.162 119.999 120.200 -0.064 0.000 2.150 141 E HA -0.154 4.197 4.350 0.001 0.000 0.193 141 E C 1.719 178.259 176.600 -0.100 0.000 0.985 141 E CA 1.133 57.471 56.400 -0.102 0.000 0.814 141 E CB -0.312 29.402 29.700 0.022 0.000 0.752 141 E HN 0.754 nan 8.360 nan 0.000 0.466 142 N N 0.466 119.138 118.700 -0.046 0.000 2.244 142 N HA -0.086 4.655 4.740 0.001 0.000 0.183 142 N C 1.683 177.165 175.510 -0.047 0.000 1.016 142 N CA 0.440 53.474 53.050 -0.028 0.000 0.866 142 N CB 0.046 38.528 38.487 -0.008 0.000 0.980 142 N HN 0.067 nan 8.380 nan 0.000 0.430 143 L N -0.359 120.821 121.223 -0.071 0.000 2.599 143 L HA 0.150 4.490 4.340 0.001 0.000 0.230 143 L C 1.250 178.051 176.870 -0.116 0.000 1.141 143 L CA 0.114 54.910 54.840 -0.073 0.000 0.877 143 L CB -0.111 41.910 42.059 -0.063 0.000 1.009 143 L HN 0.243 nan 8.230 nan 0.000 0.447 144 G N 0.143 108.810 108.800 -0.221 0.000 2.143 144 G HA2 -0.288 3.672 3.960 0.001 0.000 0.249 144 G HA3 -0.288 3.672 3.960 0.001 0.000 0.249 144 G C 0.087 174.729 174.900 -0.431 0.000 0.981 144 G CA 0.259 45.151 45.100 -0.345 0.000 0.665 144 G HN 0.369 nan 8.290 nan 0.000 0.528 145 D N 0.180 120.372 120.400 -0.347 0.000 2.564 145 D HA 0.320 4.960 4.640 0.001 0.000 0.226 145 D C 1.554 177.737 176.300 -0.194 0.000 1.149 145 D CA -0.625 53.260 54.000 -0.191 0.000 0.994 145 D CB -0.210 40.531 40.800 -0.099 0.000 1.029 145 D HN 0.432 nan 8.370 nan 0.000 0.517 146 H N 1.381 120.462 119.070 0.018 0.000 2.423 146 H HA -0.033 4.523 4.556 0.001 0.000 0.297 146 H C 1.720 177.078 175.328 0.049 0.000 1.075 146 H CA 1.209 57.273 56.048 0.027 0.000 1.342 146 H CB 0.188 29.955 29.762 0.008 0.000 1.395 146 H HN 0.475 nan 8.280 nan 0.000 0.530 147 A N 0.654 123.554 122.820 0.133 0.000 1.898 147 A HA -0.137 4.183 4.320 0.001 0.000 0.216 147 A C 2.606 180.256 177.584 0.110 0.000 1.181 147 A CA 1.909 54.016 52.037 0.116 0.000 0.620 147 A CB -0.832 18.210 19.000 0.071 0.000 0.819 147 A HN 0.335 nan 8.150 nan 0.000 0.442 148 T N 0.378 114.965 114.554 0.054 0.000 2.746 148 T HA -0.048 4.302 4.350 0.001 0.000 0.267 148 T C 2.221 176.949 174.700 0.045 0.000 1.039 148 T CA 1.630 63.749 62.100 0.031 0.000 1.142 148 T CB -0.463 68.403 68.868 -0.003 0.000 0.866 148 T HN 0.595 nan 8.240 nan 0.000 0.444 149 A N 1.057 123.911 122.820 0.056 0.000 1.908 149 A HA -0.195 4.125 4.320 0.001 0.000 0.218 149 A C 2.019 179.661 177.584 0.096 0.000 1.181 149 A CA 2.332 54.411 52.037 0.069 0.000 0.627 149 A CB -0.986 18.061 19.000 0.078 0.000 0.818 149 A HN 0.670 nan 8.150 nan 0.000 0.445 150 H N -0.784 118.311 119.070 0.042 0.000 2.321 150 H HA -0.102 4.454 4.556 0.001 0.000 0.300 150 H C 1.980 177.319 175.328 0.020 0.000 1.087 150 H CA 2.193 58.262 56.048 0.034 0.000 1.319 150 H CB -0.277 29.507 29.762 0.037 0.000 1.379 150 H HN 0.423 nan 8.280 nan 0.000 0.501 151 M N -0.360 119.224 119.600 -0.027 0.000 2.117 151 M HA -0.153 4.327 4.480 0.001 0.000 0.262 151 M C 1.833 178.078 176.300 -0.091 0.000 1.065 151 M CA 1.667 56.916 55.300 -0.085 0.000 1.114 151 M CB -0.077 32.520 32.600 -0.004 0.000 1.361 151 M HN 0.407 nan 8.290 nan 0.000 0.408 152 L N -0.413 120.786 121.223 -0.040 0.000 2.046 152 L HA -0.206 4.134 4.340 0.001 0.000 0.208 152 L C 2.597 179.442 176.870 -0.042 0.000 1.077 152 L CA 1.303 56.131 54.840 -0.020 0.000 0.747 152 L CB -0.584 41.488 42.059 0.020 0.000 0.896 152 L HN 0.307 nan 8.230 nan 0.000 0.432 153 R N -0.360 120.101 120.500 -0.064 0.000 2.092 153 R HA -0.126 4.215 4.340 0.001 0.000 0.231 153 R C 2.214 178.451 176.300 -0.106 0.000 1.119 153 R CA 0.986 57.045 56.100 -0.068 0.000 0.970 153 R CB -0.185 30.085 30.300 -0.050 0.000 0.864 153 R HN 0.370 nan 8.270 nan 0.000 0.440 154 E N -0.200 119.887 120.200 -0.190 0.000 2.110 154 E HA -0.133 4.217 4.350 0.001 0.000 0.193 154 E C 2.058 178.601 176.600 -0.096 0.000 0.988 154 E CA 1.428 57.723 56.400 -0.175 0.000 0.804 154 E CB -0.175 29.368 29.700 -0.262 0.000 0.745 154 E HN 0.488 nan 8.360 nan 0.000 0.458 155 G N 1.496 110.248 108.800 -0.080 0.000 2.402 155 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 155 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 155 G C 1.632 176.519 174.900 -0.022 0.000 1.162 155 G CA 0.516 45.588 45.100 -0.047 0.000 0.777 155 G HN 0.190 nan 8.290 nan 0.000 0.539 156 L N 0.817 122.028 121.223 -0.020 0.000 2.042 156 L HA 0.021 4.361 4.340 0.001 0.000 0.210 156 L C 2.408 179.279 176.870 0.001 0.000 1.076 156 L CA 1.308 56.148 54.840 -0.000 0.000 0.749 156 L CB -0.330 41.725 42.059 -0.006 0.000 0.893 156 L HN 0.210 nan 8.230 nan 0.000 0.432 157 I N -0.583 119.977 120.570 -0.017 0.000 2.286 157 I HA -0.224 3.946 4.170 0.001 0.000 0.248 157 I C 2.172 178.286 176.117 -0.006 0.000 1.115 157 I CA 1.445 62.736 61.300 -0.016 0.000 1.392 157 I CB -0.414 37.570 38.000 -0.026 0.000 1.065 157 I HN 0.401 nan 8.210 nan 0.000 0.418 158 E N 0.652 120.847 120.200 -0.007 0.000 2.072 158 E HA -0.192 4.159 4.350 0.001 0.000 0.191 158 E C 2.151 178.766 176.600 0.026 0.000 0.985 158 E CA 1.001 57.400 56.400 -0.001 0.000 0.801 158 E CB -0.376 29.316 29.700 -0.013 0.000 0.750 158 E HN 0.371 nan 8.360 nan 0.000 0.452 159 L N 1.385 122.644 121.223 0.060 0.000 2.093 159 L HA -0.107 4.233 4.340 0.001 0.000 0.208 159 L C 2.151 179.066 176.870 0.075 0.000 1.085 159 L CA 1.424 56.358 54.840 0.158 0.000 0.755 159 L CB -0.817 41.356 42.059 0.190 0.000 0.904 159 L HN 0.107 nan 8.230 nan 0.000 0.435 160 E N -0.547 119.677 120.200 0.040 0.000 2.110 160 E HA -0.257 4.093 4.350 0.001 0.000 0.193 160 E C 1.692 178.296 176.600 0.006 0.000 0.988 160 E CA 1.289 57.695 56.400 0.011 0.000 0.804 160 E CB -0.081 29.621 29.700 0.004 0.000 0.745 160 E HN 0.466 nan 8.360 nan 0.000 0.458 161 D N 0.911 121.324 120.400 0.021 0.000 2.097 161 D HA -0.161 4.480 4.640 0.001 0.000 0.195 161 D C 1.518 177.893 176.300 0.125 0.000 0.989 161 D CA 1.169 55.224 54.000 0.092 0.000 0.827 161 D CB 0.015 40.854 40.800 0.065 0.000 0.966 161 D HN 0.004 nan 8.370 nan 0.000 0.456 162 D N -0.313 120.067 120.400 -0.034 0.000 2.144 162 D HA -0.074 4.567 4.640 0.001 0.000 0.200 162 D C 1.969 178.104 176.300 -0.276 0.000 0.978 162 D CA 1.174 55.130 54.000 -0.075 0.000 0.833 162 D CB -0.442 40.282 40.800 -0.128 0.000 0.961 162 D HN 0.285 nan 8.370 nan 0.000 0.470 163 A N 0.774 123.242 122.820 -0.587 0.000 1.908 163 A HA -0.243 4.077 4.320 0.001 0.000 0.218 163 A C 2.094 179.596 177.584 -0.136 0.000 1.181 163 A CA 1.747 53.480 52.037 -0.507 0.000 0.627 163 A CB -0.979 17.845 19.000 -0.293 0.000 0.818 163 A HN 0.414 nan 8.150 nan 0.000 0.445 164 H N -1.195 117.794 119.070 -0.135 0.000 2.353 164 H HA -0.175 4.381 4.556 0.001 0.000 0.300 164 H C 1.949 177.150 175.328 -0.213 0.000 1.090 164 H CA 1.913 57.866 56.048 -0.157 0.000 1.327 164 H CB -0.367 29.289 29.762 -0.177 0.000 1.383 164 H HN 0.713 nan 8.280 nan 0.000 0.508 165 H N 0.186 118.987 119.070 -0.448 0.000 2.353 165 H HA -0.106 4.450 4.556 0.001 0.000 0.300 165 H C 2.645 177.699 175.328 -0.456 0.000 1.090 165 H CA 1.405 57.094 56.048 -0.597 0.000 1.327 165 H CB 0.244 29.674 29.762 -0.553 0.000 1.383 165 H HN 0.371 nan 8.280 nan 0.000 0.508 166 I N 0.758 121.299 120.570 -0.049 0.000 2.226 166 I HA -0.252 3.919 4.170 0.001 0.000 0.245 166 I C 2.657 178.801 176.117 0.044 0.000 1.100 166 I CA 1.203 62.566 61.300 0.104 0.000 1.374 166 I CB -0.237 37.863 38.000 0.165 0.000 1.057 166 I HN 0.287 nan 8.210 nan 0.000 0.413 167 E N 0.612 120.789 120.200 -0.038 0.000 2.070 167 E HA -0.287 4.064 4.350 0.001 0.000 0.197 167 E C 2.162 178.773 176.600 0.019 0.000 1.004 167 E CA 1.629 58.026 56.400 -0.005 0.000 0.805 167 E CB -0.113 29.587 29.700 0.000 0.000 0.744 167 E HN 0.579 nan 8.360 nan 0.000 0.451 168 H N -1.760 117.108 119.070 -0.337 0.000 2.387 168 H HA -0.152 4.405 4.556 0.000 0.000 0.299 168 H C 1.871 177.042 175.328 -0.261 0.000 1.090 168 H CA 1.197 57.025 56.048 -0.366 0.000 1.332 168 H CB 0.024 29.435 29.762 -0.584 0.000 1.386 168 H HN 0.292 nan 8.280 nan 0.000 0.516 169 Y N 0.707 120.950 120.300 -0.095 0.000 2.274 169 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 169 Y C 2.344 178.208 175.900 -0.061 0.000 1.145 169 Y CA 0.850 58.893 58.100 -0.096 0.000 1.203 169 Y CB -0.184 38.209 38.460 -0.111 0.000 0.984 169 Y HN 0.141 nan 8.280 nan 0.000 0.533 170 L N -0.703 120.587 121.223 0.112 0.000 2.492 170 L HA -0.006 4.335 4.340 0.001 0.000 0.223 170 L C 0.883 177.761 176.870 0.014 0.000 1.132 170 L CA 0.087 54.961 54.840 0.057 0.000 0.850 170 L CB -0.219 41.872 42.059 0.053 0.000 0.966 170 L HN 0.010 nan 8.230 nan 0.000 0.454 171 E N 1.587 121.773 120.200 -0.022 0.000 2.418 171 E HA -0.051 4.299 4.350 0.001 0.000 0.261 171 E C -0.191 176.379 176.600 -0.051 0.000 1.070 171 E CA 0.057 56.420 56.400 -0.061 0.000 0.931 171 E CB 0.687 30.297 29.700 -0.151 0.000 0.954 171 E HN 0.152 nan 8.360 nan 0.000 0.439 172 D N 1.589 121.960 120.400 -0.049 0.000 2.845 172 D HA 0.140 4.781 4.640 0.001 0.000 0.235 172 D C -0.487 175.786 176.300 -0.044 0.000 1.158 172 D CA -0.219 53.759 54.000 -0.035 0.000 0.990 172 D CB -0.048 40.736 40.800 -0.026 0.000 1.094 172 D HN 0.060 nan 8.370 nan 0.000 0.486 173 D N -0.572 119.796 120.400 -0.053 0.000 2.570 173 D HA 0.674 5.314 4.640 0.001 0.000 0.244 173 D C -1.434 174.842 176.300 -0.039 0.000 1.178 173 D CA -0.505 53.464 54.000 -0.052 0.000 0.881 173 D CB 2.323 43.076 40.800 -0.078 0.000 1.453 173 D HN 0.065 nan 8.370 nan 0.000 0.447 174 T N 0.802 115.338 114.554 -0.031 0.000 2.907 174 T HA 0.198 4.549 4.350 0.001 0.000 0.344 174 T C 0.477 175.168 174.700 -0.016 0.000 1.675 174 T CA -0.527 61.562 62.100 -0.017 0.000 1.076 174 T CB 0.435 69.300 68.868 -0.005 0.000 1.483 174 T HN 0.286 nan 8.240 nan 0.000 0.487 175 L N 2.345 123.562 121.223 -0.010 0.000 2.275 175 L HA 0.157 4.497 4.340 0.001 0.000 0.215 175 L C 1.123 177.991 176.870 -0.003 0.000 1.119 175 L CA 0.528 55.364 54.840 -0.007 0.000 0.790 175 L CB -0.069 41.987 42.059 -0.004 0.000 0.919 175 L HN 0.460 nan 8.230 nan 0.000 0.443 176 V N 0.493 120.408 119.914 0.001 0.000 2.763 176 V HA 0.036 4.156 4.120 0.001 0.000 0.306 176 V C 0.607 176.702 176.094 0.000 0.000 1.059 176 V CA 0.237 62.539 62.300 0.003 0.000 1.138 176 V CB 0.797 32.624 31.823 0.007 0.000 0.940 176 V HN 0.410 nan 8.190 nan 0.000 0.489 177 T N 1.240 115.794 114.554 0.001 0.000 2.916 177 T HA 0.409 4.759 4.350 0.001 0.000 0.292 177 T C 0.430 175.130 174.700 0.001 0.000 1.055 177 T CA -0.700 61.400 62.100 -0.000 0.000 1.009 177 T CB 1.855 70.722 68.868 -0.001 0.000 1.118 177 T HN 0.378 nan 8.240 nan 0.000 0.497 178 Q N 1.039 120.839 119.800 0.000 0.000 2.135 178 Q HA 0.059 4.400 4.340 0.001 0.000 0.204 178 Q C 2.296 178.297 176.000 0.002 0.000 0.981 178 Q CA 2.396 58.200 55.803 0.001 0.000 0.856 178 Q CB -0.930 27.808 28.738 0.000 0.000 0.902 178 Q HN 0.989 nan 8.270 nan 0.000 0.425 179 G N -0.659 108.142 108.800 0.001 0.000 2.422 179 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 179 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 179 G C 1.358 176.259 174.900 0.003 0.000 1.140 179 G CA 0.688 45.789 45.100 0.001 0.000 0.775 179 G HN 0.459 nan 8.290 nan 0.000 0.545 180 A N -0.023 122.799 122.820 0.003 0.000 1.968 180 A HA 0.316 4.636 4.320 0.001 0.000 0.217 180 A C 1.344 178.931 177.584 0.006 0.000 1.169 180 A CA 0.355 52.395 52.037 0.005 0.000 0.638 180 A CB -0.200 18.803 19.000 0.006 0.000 0.812 180 A HN 0.273 nan 8.150 nan 0.000 0.446 181 L N 0.000 121.226 121.223 0.005 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.843 54.840 0.006 0.000 0.813 181 L CB 0.000 42.062 42.059 0.005 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502