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 2g3t_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFVIRPATAA DCSDILRLIK ELAKYEYMEE QVILTEKDLL EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMRCRC SSMHFLVAEW NEPSINFYKR RGASDLSSEE DATA SEQUENCE GWRLFKIDKE YLLKMATEE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.840 176.600 0.399 0.000 0.988 3 K CA 0.000 56.420 56.287 0.221 0.000 0.838 3 K CB 0.000 32.673 32.500 0.288 0.000 1.064 4 F N 0.323 120.319 119.950 0.077 0.000 2.842 4 F HA 0.699 5.227 4.527 0.001 0.000 0.319 4 F C -1.910 173.914 175.800 0.042 0.000 1.159 4 F CA -1.262 56.775 58.000 0.061 0.000 0.902 4 F CB 1.220 40.247 39.000 0.044 0.000 1.311 4 F HN -0.140 nan 8.300 nan 0.000 0.453 5 V N 2.633 122.592 119.914 0.074 0.000 2.876 5 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 5 V C -0.893 175.269 176.094 0.113 0.000 1.085 5 V CA -0.740 61.542 62.300 -0.030 0.000 0.945 5 V CB 2.148 33.969 31.823 -0.002 0.000 1.017 5 V HN 0.672 nan 8.190 nan 0.000 0.428 6 I N 4.369 124.980 120.570 0.069 0.000 2.339 6 I HA 0.651 4.821 4.170 -0.000 0.000 0.290 6 I C 0.066 176.224 176.117 0.068 0.000 0.994 6 I CA -0.243 61.116 61.300 0.099 0.000 1.191 6 I CB 1.456 39.518 38.000 0.102 0.000 1.343 6 I HN 0.861 nan 8.210 nan 0.000 0.458 7 R N 6.957 127.505 120.500 0.079 0.000 2.764 7 R HA 0.720 5.060 4.340 -0.000 0.000 0.270 7 R C -3.182 173.184 176.300 0.110 0.000 1.014 7 R CA -1.618 54.531 56.100 0.081 0.000 0.904 7 R CB 1.828 32.168 30.300 0.067 0.000 1.236 7 R HN 0.172 nan 8.270 nan 0.000 0.466 8 P HA 0.098 nan 4.420 nan 0.000 0.271 8 P C -0.571 176.827 177.300 0.163 0.000 1.218 8 P CA -0.158 63.039 63.100 0.163 0.000 0.780 8 P CB 1.057 32.854 31.700 0.162 0.000 0.901 9 A N 2.674 125.618 122.820 0.207 0.000 2.351 9 A HA 0.559 4.878 4.320 -0.000 0.000 0.257 9 A C 0.688 178.445 177.584 0.288 0.000 1.087 9 A CA 0.094 52.264 52.037 0.222 0.000 0.798 9 A CB -0.277 18.893 19.000 0.283 0.000 1.033 9 A HN 0.672 nan 8.150 nan 0.000 0.488 10 T N -2.575 112.049 114.554 0.117 0.000 2.926 10 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 10 T C 1.086 175.424 174.700 -0.603 0.000 1.054 10 T CA -0.026 62.045 62.100 -0.048 0.000 1.015 10 T CB 1.315 70.152 68.868 -0.052 0.000 1.167 10 T HN 1.367 nan 8.240 nan 0.000 0.526 11 A N 0.668 122.841 122.820 -1.079 0.000 1.948 11 A HA 0.134 4.453 4.320 -0.000 0.000 0.220 11 A C 2.526 179.792 177.584 -0.530 0.000 1.177 11 A CA 2.127 53.442 52.037 -1.203 0.000 0.636 11 A CB -1.562 16.982 19.000 -0.759 0.000 0.815 11 A HN 1.380 nan 8.150 nan 0.000 0.449 12 A N -0.359 122.265 122.820 -0.326 0.000 2.070 12 A HA -0.128 4.191 4.320 -0.000 0.000 0.220 12 A C 1.461 178.945 177.584 -0.168 0.000 1.159 12 A CA 1.579 53.501 52.037 -0.192 0.000 0.656 12 A CB -0.374 18.550 19.000 -0.127 0.000 0.800 12 A HN 0.502 nan 8.150 nan 0.000 0.453 13 D N -0.995 119.299 120.400 -0.177 0.000 2.355 13 D HA -0.001 4.638 4.640 -0.000 0.000 0.218 13 D C 1.537 177.766 176.300 -0.119 0.000 1.004 13 D CA 0.351 54.278 54.000 -0.123 0.000 0.880 13 D CB -0.359 40.405 40.800 -0.060 0.000 0.911 13 D HN 0.434 nan 8.370 nan 0.000 0.528 14 C N 1.176 120.397 119.300 -0.132 0.000 2.411 14 C HA -0.144 4.316 4.460 -0.000 0.000 0.279 14 C C 3.001 177.921 174.990 -0.116 0.000 1.288 14 C CA 1.405 60.374 59.018 -0.083 0.000 1.764 14 C CB -0.919 26.789 27.740 -0.053 0.000 1.974 14 C HN 0.433 nan 8.230 nan 0.000 0.498 15 S N 0.861 116.485 115.700 -0.126 0.000 2.368 15 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 15 S C 1.378 175.868 174.600 -0.183 0.000 1.029 15 S CA 1.626 59.746 58.200 -0.133 0.000 0.988 15 S CB -0.506 62.626 63.200 -0.113 0.000 0.838 15 S HN 0.614 nan 8.310 nan 0.000 0.462 16 D N 1.670 121.949 120.400 -0.202 0.000 2.117 16 D HA 0.008 4.648 4.640 -0.000 0.000 0.197 16 D C 2.008 178.162 176.300 -0.245 0.000 0.987 16 D CA 1.267 55.117 54.000 -0.251 0.000 0.829 16 D CB -0.210 40.456 40.800 -0.224 0.000 0.961 16 D HN 0.436 nan 8.370 nan 0.000 0.460 17 I N 0.727 121.146 120.570 -0.253 0.000 2.179 17 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 17 I C 2.457 178.311 176.117 -0.439 0.000 1.088 17 I CA 0.483 61.529 61.300 -0.422 0.000 1.357 17 I CB -0.102 37.671 38.000 -0.378 0.000 1.051 17 I HN -0.012 nan 8.210 nan 0.000 0.409 18 L N 1.135 122.185 121.223 -0.287 0.000 2.083 18 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 18 L C 2.616 179.367 176.870 -0.198 0.000 1.083 18 L CA 1.723 56.424 54.840 -0.231 0.000 0.752 18 L CB -0.696 41.269 42.059 -0.157 0.000 0.899 18 L HN 0.112 nan 8.230 nan 0.000 0.433 19 R N -0.688 119.695 120.500 -0.194 0.000 2.081 19 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 19 R C 2.209 178.435 176.300 -0.122 0.000 1.131 19 R CA 1.900 57.903 56.100 -0.161 0.000 0.960 19 R CB -0.373 29.790 30.300 -0.228 0.000 0.856 19 R HN 0.465 nan 8.270 nan 0.000 0.436 20 L N 0.271 121.421 121.223 -0.122 0.000 2.156 20 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 20 L C 2.375 179.228 176.870 -0.028 0.000 1.095 20 L CA 0.820 55.685 54.840 0.042 0.000 0.770 20 L CB -0.222 41.980 42.059 0.238 0.000 0.914 20 L HN 0.263 nan 8.230 nan 0.000 0.439 21 I N -0.183 120.281 120.570 -0.177 0.000 2.252 21 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 21 I C 2.454 178.492 176.117 -0.133 0.000 1.102 21 I CA 1.348 62.568 61.300 -0.134 0.000 1.385 21 I CB -0.183 37.691 38.000 -0.210 0.000 1.064 21 I HN 0.185 nan 8.210 nan 0.000 0.414 22 K N 0.366 120.689 120.400 -0.127 0.000 2.148 22 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 22 K C 1.993 178.529 176.600 -0.108 0.000 1.050 22 K CA 1.243 57.471 56.287 -0.098 0.000 0.942 22 K CB -0.061 32.393 32.500 -0.076 0.000 0.724 22 K HN 0.296 nan 8.250 nan 0.000 0.446 23 E N 0.730 120.846 120.200 -0.140 0.000 2.158 23 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 23 E C 1.891 178.263 176.600 -0.379 0.000 0.982 23 E CA 0.375 56.686 56.400 -0.148 0.000 0.823 23 E CB 0.132 29.816 29.700 -0.026 0.000 0.766 23 E HN 0.102 nan 8.360 nan 0.000 0.468 24 L N 0.609 121.455 121.223 -0.629 0.000 2.072 24 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 24 L C 2.186 178.913 176.870 -0.237 0.000 1.079 24 L CA 2.051 56.438 54.840 -0.754 0.000 0.752 24 L CB -0.693 41.013 42.059 -0.587 0.000 0.906 24 L HN 0.126 nan 8.230 nan 0.000 0.436 25 A N -0.402 122.328 122.820 -0.151 0.000 1.972 25 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 25 A C 2.465 180.018 177.584 -0.051 0.000 1.169 25 A CA 1.972 53.968 52.037 -0.069 0.000 0.635 25 A CB -0.628 18.339 19.000 -0.054 0.000 0.810 25 A HN 0.555 nan 8.150 nan 0.000 0.446 26 K N -2.013 118.358 120.400 -0.049 0.000 2.062 26 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 26 K C 1.918 178.520 176.600 0.004 0.000 1.051 26 K CA 1.298 57.580 56.287 -0.010 0.000 0.941 26 K CB -0.359 32.149 32.500 0.013 0.000 0.719 26 K HN 0.446 nan 8.250 nan 0.000 0.440 27 Y N 2.477 122.695 120.300 -0.136 0.000 2.097 27 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 27 Y C 0.488 176.211 175.900 -0.296 0.000 1.152 27 Y CA 1.311 59.328 58.100 -0.138 0.000 1.136 27 Y CB -0.218 38.191 38.460 -0.085 0.000 0.975 27 Y HN 0.058 nan 8.280 nan 0.000 0.498 28 E N -0.205 119.867 120.200 -0.214 0.000 2.485 28 E HA -0.194 4.155 4.350 -0.000 0.000 0.266 28 E C 0.409 176.765 176.600 -0.407 0.000 1.090 28 E CA 0.670 56.872 56.400 -0.331 0.000 0.987 28 E CB 0.057 29.715 29.700 -0.072 0.000 0.974 28 E HN 0.477 nan 8.360 nan 0.000 0.455 29 Y N -0.598 119.668 120.300 -0.056 0.000 2.524 29 Y HA 0.100 4.649 4.550 -0.000 0.000 0.270 29 Y C 1.509 177.374 175.900 -0.058 0.000 1.094 29 Y CA -0.079 57.955 58.100 -0.110 0.000 1.276 29 Y CB 0.075 38.398 38.460 -0.229 0.000 1.130 29 Y HN 0.286 nan 8.280 nan 0.000 0.536 30 M N 2.351 122.022 119.600 0.119 0.000 3.759 30 M HA 0.067 4.547 4.480 -0.000 0.000 0.190 30 M C 0.035 176.366 176.300 0.053 0.000 1.478 30 M CA -0.636 54.718 55.300 0.091 0.000 1.691 30 M CB -1.295 31.380 32.600 0.125 0.000 1.113 30 M HN 0.012 nan 8.290 nan 0.000 0.542 31 E N 1.714 121.936 120.200 0.038 0.000 3.197 31 E HA -0.140 4.209 4.350 -0.000 0.000 0.251 31 E C -0.627 175.984 176.600 0.018 0.000 0.912 31 E CA 0.992 57.404 56.400 0.020 0.000 0.960 31 E CB 0.082 29.792 29.700 0.017 0.000 0.897 31 E HN 0.603 nan 8.360 nan 0.000 0.550 32 E N 3.227 123.434 120.200 0.012 0.000 2.356 32 E HA 0.224 4.574 4.350 -0.000 0.000 0.275 32 E C -1.337 175.264 176.600 0.001 0.000 0.904 32 E CA -0.953 55.453 56.400 0.011 0.000 0.757 32 E CB 1.067 30.778 29.700 0.018 0.000 1.232 32 E HN 0.449 nan 8.360 nan 0.000 0.442 33 Q N 1.509 121.309 119.800 -0.001 0.000 2.286 33 Q HA 0.285 4.625 4.340 -0.000 0.000 0.257 33 Q C -1.200 174.791 176.000 -0.014 0.000 0.941 33 Q CA -0.273 55.525 55.803 -0.008 0.000 0.912 33 Q CB 1.531 30.264 28.738 -0.007 0.000 1.192 33 Q HN 0.321 nan 8.270 nan 0.000 0.410 34 V N 6.512 126.412 119.914 -0.023 0.000 2.427 34 V HA 0.025 4.145 4.120 -0.000 0.000 0.268 34 V C 0.748 176.823 176.094 -0.032 0.000 1.046 34 V CA -0.034 62.246 62.300 -0.032 0.000 0.970 34 V CB 0.462 32.257 31.823 -0.047 0.000 1.001 34 V HN 0.812 nan 8.190 nan 0.000 0.476 35 I N 4.250 124.801 120.570 -0.031 0.000 3.228 35 I HA 0.134 4.304 4.170 -0.000 0.000 0.279 35 I C 1.066 177.161 176.117 -0.037 0.000 1.221 35 I CA 0.549 61.831 61.300 -0.030 0.000 1.458 35 I CB -0.302 37.684 38.000 -0.025 0.000 1.105 35 I HN 0.406 nan 8.210 nan 0.000 0.445 36 L N 2.179 123.374 121.223 -0.047 0.000 2.514 36 L HA 0.017 4.356 4.340 -0.000 0.000 0.280 36 L C 0.817 177.655 176.870 -0.053 0.000 1.223 36 L CA 0.591 55.398 54.840 -0.055 0.000 0.864 36 L CB 0.462 42.473 42.059 -0.080 0.000 1.118 36 L HN 0.314 nan 8.230 nan 0.000 0.494 37 T N -1.652 112.877 114.554 -0.042 0.000 2.940 37 T HA 0.196 4.546 4.350 -0.000 0.000 0.288 37 T C 0.658 175.337 174.700 -0.034 0.000 1.045 37 T CA -0.842 61.235 62.100 -0.037 0.000 1.018 37 T CB 1.880 70.733 68.868 -0.025 0.000 1.151 37 T HN 0.677 nan 8.240 nan 0.000 0.529 38 E N 0.160 120.339 120.200 -0.036 0.000 2.153 38 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 38 E C 1.939 178.538 176.600 -0.000 0.000 0.988 38 E CA 0.781 57.163 56.400 -0.030 0.000 0.811 38 E CB 0.011 29.685 29.700 -0.042 0.000 0.746 38 E HN 0.550 nan 8.360 nan 0.000 0.466 39 K N 1.048 121.448 120.400 -0.001 0.000 2.057 39 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 39 K C 1.457 178.079 176.600 0.038 0.000 1.049 39 K CA 1.751 58.046 56.287 0.014 0.000 0.931 39 K CB -0.262 32.240 32.500 0.004 0.000 0.714 39 K HN 0.211 nan 8.250 nan 0.000 0.440 40 D N 0.938 121.354 120.400 0.027 0.000 2.097 40 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 40 D C 2.160 178.525 176.300 0.108 0.000 0.989 40 D CA 0.958 54.983 54.000 0.041 0.000 0.827 40 D CB -0.191 40.611 40.800 0.004 0.000 0.966 40 D HN 0.201 nan 8.370 nan 0.000 0.456 41 L N 0.474 121.760 121.223 0.105 0.000 2.079 41 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 41 L C 2.605 179.695 176.870 0.368 0.000 1.081 41 L CA 0.617 55.596 54.840 0.233 0.000 0.752 41 L CB -0.293 41.832 42.059 0.110 0.000 0.896 41 L HN 0.041 nan 8.230 nan 0.000 0.433 42 L N -0.693 120.668 121.223 0.231 0.000 2.023 42 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 42 L C 2.569 179.585 176.870 0.243 0.000 1.073 42 L CA 1.280 56.270 54.840 0.250 0.000 0.745 42 L CB -0.381 41.732 42.059 0.090 0.000 0.900 42 L HN 0.222 nan 8.230 nan 0.000 0.435 43 E N 0.059 120.352 120.200 0.156 0.000 2.077 43 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 43 E C 1.601 178.287 176.600 0.144 0.000 0.989 43 E CA 1.497 57.972 56.400 0.125 0.000 0.800 43 E CB 0.181 29.933 29.700 0.087 0.000 0.746 43 E HN 0.396 nan 8.360 nan 0.000 0.452 44 D N -1.277 119.230 120.400 0.177 0.000 2.277 44 D HA -0.031 4.608 4.640 -0.000 0.000 0.208 44 D C 1.559 177.851 176.300 -0.014 0.000 0.962 44 D CA 1.129 55.272 54.000 0.238 0.000 0.865 44 D CB 0.101 41.063 40.800 0.270 0.000 0.939 44 D HN 0.322 nan 8.370 nan 0.000 0.510 45 G N -1.134 107.536 108.800 -0.217 0.000 2.784 45 G HA2 0.035 3.994 3.960 -0.000 0.000 0.208 45 G HA3 0.035 3.994 3.960 -0.000 0.000 0.208 45 G C 0.547 174.763 174.900 -1.140 0.000 1.120 45 G CA -0.183 44.270 45.100 -1.079 0.000 0.774 45 G HN 0.124 nan 8.290 nan 0.000 0.528 46 F N 1.065 120.900 119.950 -0.192 0.000 2.815 46 F HA 0.447 4.974 4.527 -0.001 0.000 0.335 46 F C 1.365 177.120 175.800 -0.075 0.000 1.179 46 F CA -0.952 56.969 58.000 -0.130 0.000 1.204 46 F CB 0.767 39.719 39.000 -0.080 0.000 1.050 46 F HN 0.142 nan 8.300 nan 0.000 0.510 47 G N 0.258 109.067 108.800 0.016 0.000 2.714 47 G HA2 0.162 4.121 3.960 -0.000 0.000 0.197 47 G HA3 0.162 4.121 3.960 -0.000 0.000 0.197 47 G C 0.882 175.783 174.900 0.002 0.000 1.449 47 G CA -0.182 44.944 45.100 0.043 0.000 1.065 47 G HN 0.253 nan 8.290 nan 0.000 0.575 48 E N -0.746 119.469 120.200 0.025 0.000 2.072 48 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 48 E C 0.286 176.881 176.600 -0.008 0.000 0.985 48 E CA 0.963 57.374 56.400 0.017 0.000 0.801 48 E CB 0.026 29.751 29.700 0.042 0.000 0.750 48 E HN 0.464 nan 8.360 nan 0.000 0.452 49 H N 0.497 119.461 119.070 -0.178 0.000 2.658 49 H HA 0.217 4.772 4.556 -0.000 0.000 0.337 49 H C -2.636 172.362 175.328 -0.549 0.000 1.009 49 H CA -2.797 53.030 56.048 -0.370 0.000 1.231 49 H CB 1.442 30.908 29.762 -0.494 0.000 1.508 49 H HN -0.196 nan 8.280 nan 0.000 0.517 50 P HA 0.067 nan 4.420 nan 0.000 0.281 50 P C -0.284 176.315 177.300 -1.167 0.000 1.286 50 P CA -0.072 62.420 63.100 -1.014 0.000 0.772 50 P CB 0.503 31.630 31.700 -0.955 0.000 0.862 51 F N 3.032 122.629 119.950 -0.588 0.000 2.789 51 F HA 0.101 4.628 4.527 -0.000 0.000 0.300 51 F C 0.911 176.598 175.800 -0.189 0.000 1.132 51 F CA 0.401 58.226 58.000 -0.291 0.000 1.404 51 F CB -0.064 38.881 39.000 -0.091 0.000 1.114 51 F HN 0.332 nan 8.300 nan 0.000 0.584 52 Y N -2.960 117.172 120.300 -0.280 0.000 2.656 52 Y HA 0.664 5.214 4.550 -0.001 0.000 0.334 52 Y C -1.651 173.852 175.900 -0.662 0.000 1.179 52 Y CA -2.210 55.754 58.100 -0.226 0.000 1.050 52 Y CB 0.669 39.108 38.460 -0.034 0.000 1.308 52 Y HN -0.095 nan 8.280 nan 0.000 0.456 53 H N -0.050 118.839 119.070 -0.302 0.000 2.768 53 H HA 0.805 5.361 4.556 -0.000 0.000 0.371 53 H C -1.322 173.826 175.328 -0.299 0.000 1.151 53 H CA -0.697 55.011 56.048 -0.565 0.000 1.165 53 H CB 2.064 31.174 29.762 -1.086 0.000 1.722 53 H HN 1.016 nan 8.280 nan 0.000 0.543 54 C N 2.725 122.073 119.300 0.080 0.000 2.712 54 C HA 0.561 5.020 4.460 -0.000 0.000 0.308 54 C C -0.629 174.522 174.990 0.268 0.000 1.201 54 C CA -0.791 58.372 59.018 0.241 0.000 1.554 54 C CB 0.866 28.789 27.740 0.305 0.000 2.117 54 C HN 0.584 nan 8.230 nan 0.000 0.480 55 L N 3.066 124.463 121.223 0.291 0.000 2.334 55 L HA 0.901 5.240 4.340 -0.000 0.000 0.273 55 L C -0.300 176.674 176.870 0.174 0.000 1.013 55 L CA -0.539 54.432 54.840 0.220 0.000 0.816 55 L CB 1.634 43.803 42.059 0.184 0.000 1.278 55 L HN 0.575 nan 8.230 nan 0.000 0.431 56 V N -0.916 119.072 119.914 0.123 0.000 2.962 56 V HA 0.901 5.021 4.120 -0.000 0.000 0.313 56 V C -0.435 175.688 176.094 0.049 0.000 1.099 56 V CA -0.830 61.523 62.300 0.089 0.000 0.971 56 V CB 1.779 33.645 31.823 0.071 0.000 1.028 56 V HN 0.803 nan 8.190 nan 0.000 0.430 57 A N 2.054 124.875 122.820 0.003 0.000 2.256 57 A HA 0.713 5.032 4.320 -0.000 0.000 0.317 57 A C -0.209 177.367 177.584 -0.013 0.000 1.318 57 A CA -0.414 51.634 52.037 0.020 0.000 0.894 57 A CB 0.424 19.370 19.000 -0.090 0.000 1.165 57 A HN 1.005 nan 8.150 nan 0.000 0.525 58 E N 2.220 122.453 120.200 0.054 0.000 2.179 58 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 58 E C -0.667 175.995 176.600 0.104 0.000 0.945 58 E CA -0.631 55.783 56.400 0.024 0.000 0.792 58 E CB 1.496 31.216 29.700 0.034 0.000 1.125 58 E HN 0.608 nan 8.360 nan 0.000 0.397 59 V N 1.619 121.583 119.914 0.084 0.000 2.630 59 V HA 0.590 4.710 4.120 -0.000 0.000 0.305 59 V C -2.487 173.804 176.094 0.329 0.000 1.046 59 V CA -2.616 59.822 62.300 0.229 0.000 0.934 59 V CB 1.001 32.971 31.823 0.244 0.000 1.003 59 V HN 0.656 nan 8.190 nan 0.000 0.451 60 P HA 0.132 nan 4.420 nan 0.000 0.266 60 P C 1.026 178.540 177.300 0.356 0.000 1.180 60 P CA 1.146 64.417 63.100 0.284 0.000 0.765 60 P CB 0.347 32.160 31.700 0.188 0.000 0.806 61 K N 2.223 122.733 120.400 0.185 0.000 2.218 61 K HA -0.201 4.118 4.320 -0.000 0.000 0.205 61 K C 1.109 177.353 176.600 -0.593 0.000 1.046 61 K CA 2.193 58.251 56.287 -0.382 0.000 0.933 61 K CB -1.233 31.075 32.500 -0.321 0.000 0.728 61 K HN 0.794 nan 8.250 nan 0.000 0.454 62 E N -1.229 118.881 120.200 -0.150 0.000 2.349 62 E HA 0.241 4.591 4.350 -0.000 0.000 0.201 62 E C 0.367 177.049 176.600 0.138 0.000 1.087 62 E CA -0.141 56.217 56.400 -0.071 0.000 1.128 62 E CB -0.047 29.632 29.700 -0.036 0.000 1.188 62 E HN 0.710 nan 8.360 nan 0.000 0.445 63 H N -1.417 117.712 119.070 0.099 0.000 3.538 63 H HA 0.216 4.772 4.556 0.000 0.000 0.264 63 H C -0.800 174.745 175.328 0.362 0.000 1.146 63 H CA -0.896 55.282 56.048 0.217 0.000 1.097 63 H CB -0.198 29.700 29.762 0.227 0.000 2.087 63 H HN 0.080 nan 8.280 nan 0.000 0.797 64 W N 1.424 122.739 121.300 0.025 0.000 2.055 64 W HA 0.193 4.852 4.660 -0.001 0.000 0.356 64 W C 0.864 177.363 176.519 -0.033 0.000 1.331 64 W CA 0.356 57.687 57.345 -0.023 0.000 1.364 64 W CB -0.168 29.286 29.460 -0.010 0.000 1.274 64 W HN 0.022 nan 8.180 nan 0.000 0.645 65 T N 2.809 117.475 114.554 0.186 0.000 2.899 65 T HA 0.064 4.414 4.350 -0.000 0.000 0.295 65 T C -1.420 173.334 174.700 0.091 0.000 1.033 65 T CA -0.754 61.430 62.100 0.141 0.000 1.084 65 T CB 0.583 69.531 68.868 0.134 0.000 0.979 65 T HN 0.096 nan 8.240 nan 0.000 0.532 66 P HA -0.111 nan 4.420 nan 0.000 0.218 66 P C 1.113 178.408 177.300 -0.007 0.000 1.146 66 P CA 0.962 64.084 63.100 0.037 0.000 0.820 66 P CB 0.206 31.928 31.700 0.036 0.000 0.778 67 E N -1.766 118.387 120.200 -0.079 0.000 2.479 67 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 67 E C 1.034 177.388 176.600 -0.409 0.000 1.049 67 E CA 0.435 56.701 56.400 -0.223 0.000 0.870 67 E CB -0.389 29.171 29.700 -0.234 0.000 0.944 67 E HN 0.157 nan 8.360 nan 0.000 0.492 68 G N 2.039 110.716 108.800 -0.205 0.000 2.370 68 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.268 68 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.268 68 G C -0.577 174.155 174.900 -0.280 0.000 1.122 68 G CA -0.058 45.068 45.100 0.043 0.000 0.963 68 G HN 0.424 nan 8.290 nan 0.000 0.500 69 H N -0.662 118.307 119.070 -0.168 0.000 2.538 69 H HA 0.552 5.108 4.556 -0.001 0.000 0.353 69 H C 1.239 176.109 175.328 -0.763 0.000 1.109 69 H CA -0.433 55.316 56.048 -0.498 0.000 1.192 69 H CB 1.849 31.451 29.762 -0.267 0.000 1.555 69 H HN 0.271 nan 8.280 nan 0.000 0.518 70 S N 1.879 117.024 115.700 -0.926 0.000 2.503 70 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 70 S C 0.485 174.875 174.600 -0.349 0.000 0.999 70 S CA 0.007 57.749 58.200 -0.763 0.000 0.914 70 S CB 0.122 62.887 63.200 -0.726 0.000 0.782 70 S HN 0.279 nan 8.310 nan 0.000 0.520 71 I N 3.091 123.476 120.570 -0.309 0.000 2.304 71 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 71 I C 0.613 176.574 176.117 -0.259 0.000 1.018 71 I CA -0.573 60.592 61.300 -0.225 0.000 1.260 71 I CB 1.743 39.639 38.000 -0.174 0.000 1.390 71 I HN 0.162 nan 8.210 nan 0.000 0.475 72 V N 2.798 122.517 119.914 -0.325 0.000 3.253 72 V HA 0.823 4.943 4.120 -0.000 0.000 0.320 72 V C 0.420 176.329 176.094 -0.308 0.000 1.442 72 V CA 0.182 62.225 62.300 -0.428 0.000 1.097 72 V CB -0.142 31.075 31.823 -1.009 0.000 1.008 72 V HN 0.767 nan 8.190 nan 0.000 0.463 73 G N 0.548 109.240 108.800 -0.180 0.000 2.601 73 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 73 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 73 G C -1.607 173.303 174.900 0.017 0.000 1.456 73 G CA -0.193 44.807 45.100 -0.165 0.000 0.804 73 G HN 1.087 nan 8.290 nan 0.000 0.499 74 F N -1.128 118.718 119.950 -0.174 0.000 2.719 74 F HA 0.889 5.416 4.527 -0.001 0.000 0.309 74 F C -0.863 174.850 175.800 -0.146 0.000 1.138 74 F CA -1.071 56.862 58.000 -0.112 0.000 0.943 74 F CB 1.343 40.326 39.000 -0.030 0.000 1.304 74 F HN 1.258 nan 8.300 nan 0.000 0.445 75 A N 3.822 126.614 122.820 -0.048 0.000 2.422 75 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 75 A C -1.587 176.176 177.584 0.299 0.000 1.041 75 A CA -0.682 51.305 52.037 -0.083 0.000 0.708 75 A CB 1.778 20.730 19.000 -0.079 0.000 1.257 75 A HN 1.127 nan 8.150 nan 0.000 0.414 76 M N 3.236 123.019 119.600 0.306 0.000 2.311 76 M HA 0.746 5.225 4.480 -0.000 0.000 0.325 76 M C -1.618 174.844 176.300 0.271 0.000 1.061 76 M CA -0.617 54.878 55.300 0.325 0.000 0.957 76 M CB 1.394 34.196 32.600 0.336 0.000 1.646 76 M HN 0.898 nan 8.290 nan 0.000 0.434 77 Y N 3.010 123.391 120.300 0.136 0.000 2.655 77 Y HA 0.848 5.398 4.550 0.000 0.000 0.336 77 Y C -2.056 173.849 175.900 0.008 0.000 1.154 77 Y CA -1.209 56.840 58.100 -0.084 0.000 1.055 77 Y CB 0.980 39.352 38.460 -0.146 0.000 1.295 77 Y HN 0.736 nan 8.280 nan 0.000 0.465 78 Y N -1.537 118.858 120.300 0.158 0.000 2.725 78 Y HA 0.763 5.313 4.550 -0.000 0.000 0.333 78 Y C -2.190 173.620 175.900 -0.150 0.000 1.242 78 Y CA -2.730 55.359 58.100 -0.020 0.000 1.059 78 Y CB 0.790 39.315 38.460 0.109 0.000 1.306 78 Y HN 0.514 nan 8.280 nan 0.000 0.454 79 F N 1.075 121.344 119.950 0.532 0.000 2.422 79 F HA 0.740 5.266 4.527 -0.001 0.000 0.333 79 F C 0.647 176.672 175.800 0.376 0.000 1.095 79 F CA -0.281 57.943 58.000 0.373 0.000 1.038 79 F CB 2.135 41.295 39.000 0.267 0.000 1.156 79 F HN 0.747 nan 8.300 nan 0.000 0.483 80 T N -1.205 113.632 114.554 0.471 0.000 2.762 80 T HA 0.653 5.003 4.350 -0.000 0.000 0.272 80 T C -1.784 173.125 174.700 0.349 0.000 0.982 80 T CA -0.845 61.465 62.100 0.350 0.000 1.013 80 T CB 1.793 70.815 68.868 0.256 0.000 1.309 80 T HN 0.469 nan 8.240 nan 0.000 0.572 81 Y N -0.237 120.121 120.300 0.097 0.000 2.504 81 Y HA 0.521 5.071 4.550 -0.001 0.000 0.344 81 Y C -1.580 174.351 175.900 0.053 0.000 1.023 81 Y CA -0.948 57.194 58.100 0.071 0.000 1.020 81 Y CB 2.119 40.619 38.460 0.066 0.000 1.282 81 Y HN 0.882 nan 8.280 nan 0.000 0.454 82 D N 6.012 126.286 120.400 -0.210 0.000 2.502 82 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 82 D C -2.318 173.975 176.300 -0.013 0.000 1.092 82 D CA -2.179 51.806 54.000 -0.025 0.000 0.839 82 D CB 3.031 43.812 40.800 -0.032 0.000 1.264 82 D HN 0.271 nan 8.370 nan 0.000 0.511 83 P HA -0.039 nan 4.420 nan 0.000 0.219 83 P C 1.179 178.450 177.300 -0.050 0.000 1.146 83 P CA 0.824 63.960 63.100 0.060 0.000 0.808 83 P CB 0.252 31.917 31.700 -0.058 0.000 0.779 84 W N -1.614 119.665 121.300 -0.035 0.000 2.481 84 W HA 0.137 4.796 4.660 -0.001 0.000 0.293 84 W C 1.650 178.136 176.519 -0.055 0.000 1.201 84 W CA 0.395 57.726 57.345 -0.024 0.000 1.328 84 W CB -0.223 29.236 29.460 -0.002 0.000 1.112 84 W HN -0.110 nan 8.180 nan 0.000 0.546 85 I N -1.106 119.540 120.570 0.128 0.000 4.288 85 I HA 0.288 4.458 4.170 -0.000 0.000 0.331 85 I C 0.953 176.979 176.117 -0.151 0.000 1.322 85 I CA 1.176 62.481 61.300 0.008 0.000 1.149 85 I CB -0.014 38.008 38.000 0.035 0.000 1.112 85 I HN 0.028 nan 8.210 nan 0.000 0.403 86 G N 0.967 109.531 108.800 -0.394 0.000 2.445 86 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 86 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 86 G C -0.332 174.061 174.900 -0.846 0.000 1.217 86 G CA -0.234 44.363 45.100 -0.838 0.000 1.002 86 G HN 0.329 nan 8.290 nan 0.000 0.574 87 K N 0.444 120.602 120.400 -0.404 0.000 2.451 87 K HA 0.435 4.754 4.320 -0.000 0.000 0.280 87 K C 0.008 176.617 176.600 0.015 0.000 1.020 87 K CA 0.229 56.509 56.287 -0.011 0.000 1.008 87 K CB -0.198 32.383 32.500 0.135 0.000 0.917 87 K HN 0.445 nan 8.250 nan 0.000 0.478 88 L N 3.859 125.145 121.223 0.105 0.000 2.309 88 L HA 0.477 4.817 4.340 -0.000 0.000 0.261 88 L C -0.828 176.185 176.870 0.239 0.000 1.021 88 L CA -1.464 53.426 54.840 0.083 0.000 0.823 88 L CB 1.452 43.449 42.059 -0.104 0.000 1.366 88 L HN 0.505 nan 8.230 nan 0.000 0.423 89 L N 1.165 122.494 121.223 0.176 0.000 2.295 89 L HA 0.438 4.777 4.340 -0.000 0.000 0.285 89 L C -1.334 175.593 176.870 0.095 0.000 1.035 89 L CA -0.002 54.916 54.840 0.130 0.000 0.806 89 L CB 1.100 43.186 42.059 0.045 0.000 1.214 89 L HN 0.410 nan 8.230 nan 0.000 0.426 90 Y N 5.396 125.635 120.300 -0.102 0.000 2.328 90 Y HA 0.545 5.094 4.550 -0.000 0.000 0.336 90 Y C -1.094 174.653 175.900 -0.256 0.000 0.960 90 Y CA -0.934 57.077 58.100 -0.147 0.000 1.134 90 Y CB 1.618 39.941 38.460 -0.229 0.000 1.166 90 Y HN 0.657 nan 8.280 nan 0.000 0.464 91 L N 6.130 127.122 121.223 -0.385 0.000 2.261 91 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 91 L C 0.673 177.434 176.870 -0.182 0.000 1.059 91 L CA 0.243 54.963 54.840 -0.200 0.000 0.816 91 L CB 1.034 42.970 42.059 -0.206 0.000 1.191 91 L HN 0.827 nan 8.230 nan 0.000 0.431 92 E N 2.792 123.018 120.200 0.043 0.000 2.060 92 E HA 0.075 4.425 4.350 -0.000 0.000 0.189 92 E C -0.369 176.342 176.600 0.185 0.000 0.974 92 E CA 1.117 57.658 56.400 0.236 0.000 0.808 92 E CB 0.369 30.264 29.700 0.325 0.000 0.768 92 E HN 0.753 nan 8.360 nan 0.000 0.453 93 D N -1.934 118.558 120.400 0.154 0.000 2.623 93 D HA 0.225 4.865 4.640 -0.000 0.000 0.241 93 D C -1.744 174.576 176.300 0.032 0.000 1.241 93 D CA -0.542 53.527 54.000 0.115 0.000 0.788 93 D CB 1.315 42.209 40.800 0.158 0.000 1.413 93 D HN 0.007 nan 8.370 nan 0.000 0.429 94 F N 2.789 122.601 119.950 -0.230 0.000 2.607 94 F HA 0.652 5.179 4.527 -0.001 0.000 0.322 94 F C -2.305 173.321 175.800 -0.289 0.000 1.176 94 F CA -0.933 56.874 58.000 -0.321 0.000 0.977 94 F CB 1.083 39.970 39.000 -0.188 0.000 1.242 94 F HN 0.187 nan 8.300 nan 0.000 0.465 95 F N 6.335 125.963 119.950 -0.536 0.000 2.615 95 F HA 0.759 5.286 4.527 -0.000 0.000 0.312 95 F C -2.127 173.468 175.800 -0.343 0.000 1.119 95 F CA -0.810 56.990 58.000 -0.333 0.000 0.979 95 F CB 1.749 40.555 39.000 -0.322 0.000 1.266 95 F HN 0.278 nan 8.300 nan 0.000 0.444 96 V N 6.643 125.854 119.914 -1.171 0.000 2.588 96 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 96 V C 0.135 175.528 176.094 -1.170 0.000 1.042 96 V CA -0.912 60.845 62.300 -0.906 0.000 0.877 96 V CB 1.914 33.436 31.823 -0.502 0.000 0.996 96 V HN 0.846 nan 8.190 nan 0.000 0.425 97 M N 2.813 122.000 119.600 -0.688 0.000 2.245 97 M HA -0.011 4.468 4.480 -0.000 0.000 0.335 97 M C 1.813 177.980 176.300 -0.222 0.000 1.155 97 M CA 0.544 55.649 55.300 -0.324 0.000 1.055 97 M CB 0.752 33.367 32.600 0.026 0.000 1.670 97 M HN 1.006 nan 8.290 nan 0.000 0.447 98 S N 1.371 116.989 115.700 -0.138 0.000 2.380 98 S HA -0.217 4.252 4.470 -0.000 0.000 0.229 98 S C 0.966 175.503 174.600 -0.104 0.000 1.050 98 S CA 1.820 59.965 58.200 -0.091 0.000 1.100 98 S CB -0.398 62.806 63.200 0.008 0.000 0.984 98 S HN 0.764 nan 8.310 nan 0.000 0.434 99 D N 0.213 120.524 120.400 -0.149 0.000 2.396 99 D HA 0.121 4.761 4.640 -0.000 0.000 0.255 99 D C -0.331 175.474 176.300 -0.825 0.000 1.224 99 D CA 0.418 54.202 54.000 -0.360 0.000 0.894 99 D CB -0.042 40.519 40.800 -0.399 0.000 0.939 99 D HN 0.619 nan 8.370 nan 0.000 0.506 100 Y N -0.926 119.152 120.300 -0.370 0.000 2.729 100 Y HA 0.207 4.757 4.550 -0.001 0.000 0.266 100 Y C 0.779 176.338 175.900 -0.569 0.000 1.064 100 Y CA -0.581 57.061 58.100 -0.763 0.000 1.251 100 Y CB 0.500 38.600 38.460 -0.600 0.000 1.379 100 Y HN -0.263 nan 8.280 nan 0.000 0.569 101 R N 0.188 120.624 120.500 -0.106 0.000 2.531 101 R HA 0.503 4.842 4.340 -0.000 0.000 0.273 101 R C 1.090 177.580 176.300 0.316 0.000 1.070 101 R CA 1.005 57.120 56.100 0.026 0.000 1.112 101 R CB 0.400 30.675 30.300 -0.042 0.000 1.049 101 R HN 0.358 nan 8.270 nan 0.000 0.508 102 G N 1.284 110.228 108.800 0.239 0.000 2.149 102 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.235 102 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.235 102 G C -0.032 174.981 174.900 0.188 0.000 1.018 102 G CA 0.019 45.233 45.100 0.190 0.000 0.728 102 G HN 0.499 nan 8.290 nan 0.000 0.508 103 F N -0.431 119.503 119.950 -0.026 0.000 2.746 103 F HA 0.455 4.982 4.527 -0.001 0.000 0.320 103 F C 1.970 177.805 175.800 0.059 0.000 1.097 103 F CA 0.217 58.222 58.000 0.008 0.000 1.195 103 F CB 0.777 39.754 39.000 -0.038 0.000 1.056 103 F HN 0.847 nan 8.300 nan 0.000 0.562 104 G N 0.494 109.416 108.800 0.203 0.000 2.194 104 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.236 104 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.236 104 G C 1.351 176.374 174.900 0.205 0.000 0.987 104 G CA 0.403 45.632 45.100 0.216 0.000 0.635 104 G HN 0.322 nan 8.290 nan 0.000 0.520 105 I N 1.291 121.795 120.570 -0.110 0.000 2.151 105 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 105 I C 3.030 179.138 176.117 -0.016 0.000 1.080 105 I CA 1.979 63.070 61.300 -0.348 0.000 1.339 105 I CB -0.598 36.959 38.000 -0.738 0.000 1.039 105 I HN 0.313 nan 8.210 nan 0.000 0.409 106 G N -0.111 108.728 108.800 0.065 0.000 2.440 106 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 106 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 106 G C 1.747 176.898 174.900 0.418 0.000 1.154 106 G CA 1.060 46.396 45.100 0.393 0.000 0.767 106 G HN 0.381 nan 8.290 nan 0.000 0.552 107 S N 0.178 116.043 115.700 0.275 0.000 2.428 107 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 107 S C 2.134 176.857 174.600 0.205 0.000 1.014 107 S CA 1.329 59.675 58.200 0.243 0.000 0.957 107 S CB -0.034 63.277 63.200 0.184 0.000 0.784 107 S HN 0.469 nan 8.310 nan 0.000 0.499 108 E N 1.636 121.970 120.200 0.224 0.000 2.107 108 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 108 E C 1.752 178.439 176.600 0.144 0.000 0.982 108 E CA 0.840 57.360 56.400 0.199 0.000 0.809 108 E CB -0.294 29.603 29.700 0.328 0.000 0.756 108 E HN 0.487 nan 8.360 nan 0.000 0.459 109 I N 0.168 120.810 120.570 0.120 0.000 2.179 109 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 109 I C 2.179 178.362 176.117 0.111 0.000 1.088 109 I CA 0.567 61.887 61.300 0.033 0.000 1.357 109 I CB -0.249 37.604 38.000 -0.245 0.000 1.051 109 I HN 0.240 nan 8.210 nan 0.000 0.409 110 L N 1.229 122.594 121.223 0.237 0.000 2.042 110 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 110 L C 2.511 179.435 176.870 0.090 0.000 1.076 110 L CA 1.937 56.892 54.840 0.191 0.000 0.749 110 L CB -1.031 41.162 42.059 0.223 0.000 0.893 110 L HN 0.312 nan 8.230 nan 0.000 0.432 111 K N -0.376 120.076 120.400 0.088 0.000 2.026 111 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 111 K C 1.831 178.447 176.600 0.027 0.000 1.048 111 K CA 1.554 57.871 56.287 0.050 0.000 0.929 111 K CB -0.039 32.494 32.500 0.055 0.000 0.713 111 K HN 0.397 nan 8.250 nan 0.000 0.439 112 N N 0.700 119.417 118.700 0.029 0.000 2.120 112 N HA -0.138 4.601 4.740 -0.000 0.000 0.188 112 N C 1.973 177.457 175.510 -0.043 0.000 1.024 112 N CA 1.216 54.270 53.050 0.006 0.000 0.852 112 N CB -0.080 38.421 38.487 0.023 0.000 1.003 112 N HN 0.205 nan 8.380 nan 0.000 0.424 113 L N 0.688 121.873 121.223 -0.062 0.000 2.083 113 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 113 L C 2.422 179.219 176.870 -0.121 0.000 1.083 113 L CA 0.794 55.534 54.840 -0.167 0.000 0.752 113 L CB -0.360 41.617 42.059 -0.137 0.000 0.899 113 L HN 0.054 nan 8.230 nan 0.000 0.433 114 S N -0.616 115.056 115.700 -0.047 0.000 2.382 114 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 114 S C 1.939 176.527 174.600 -0.019 0.000 1.027 114 S CA 1.213 59.401 58.200 -0.021 0.000 0.991 114 S CB -0.183 63.019 63.200 0.003 0.000 0.823 114 S HN 0.480 nan 8.310 nan 0.000 0.469 115 Q N 0.243 120.031 119.800 -0.020 0.000 2.167 115 Q HA -0.028 4.311 4.340 -0.000 0.000 0.202 115 Q C 2.238 178.231 176.000 -0.012 0.000 0.970 115 Q CA 1.059 56.856 55.803 -0.009 0.000 0.855 115 Q CB -0.294 28.443 28.738 -0.002 0.000 0.911 115 Q HN 0.365 nan 8.270 nan 0.000 0.438 116 V N 1.167 121.052 119.914 -0.047 0.000 2.295 116 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 116 V C 2.326 178.433 176.094 0.022 0.000 1.049 116 V CA 1.864 64.141 62.300 -0.039 0.000 1.024 116 V CB -0.961 30.736 31.823 -0.211 0.000 0.648 116 V HN 0.396 nan 8.190 nan 0.000 0.447 117 A N -0.398 122.420 122.820 -0.003 0.000 1.883 117 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 117 A C 2.228 179.841 177.584 0.047 0.000 1.186 117 A CA 2.205 54.272 52.037 0.050 0.000 0.624 117 A CB -0.491 18.525 19.000 0.027 0.000 0.822 117 A HN 0.410 nan 8.150 nan 0.000 0.444 118 M N -0.872 118.743 119.600 0.025 0.000 2.086 118 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 118 M C 2.234 178.544 176.300 0.017 0.000 1.067 118 M CA 1.873 57.185 55.300 0.020 0.000 1.116 118 M CB -1.328 31.280 32.600 0.013 0.000 1.348 118 M HN 0.582 nan 8.290 nan 0.000 0.407 119 R N -0.323 120.188 120.500 0.017 0.000 2.081 119 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 119 R C 1.426 177.725 176.300 -0.001 0.000 1.131 119 R CA 1.653 57.759 56.100 0.011 0.000 0.960 119 R CB -0.103 30.207 30.300 0.016 0.000 0.856 119 R HN 0.406 nan 8.270 nan 0.000 0.436 120 C N 0.941 120.245 119.300 0.007 0.000 2.559 120 C HA 0.367 4.826 4.460 -0.000 0.000 0.300 120 C C 0.824 175.790 174.990 -0.040 0.000 1.288 120 C CA 0.314 59.299 59.018 -0.056 0.000 1.699 120 C CB -1.103 26.564 27.740 -0.121 0.000 1.819 120 C HN 0.689 nan 8.230 nan 0.000 0.600 121 R N -1.219 119.280 120.500 -0.002 0.000 3.264 121 R HA -0.233 4.106 4.340 -0.000 0.000 0.251 121 R C -0.190 176.124 176.300 0.022 0.000 0.971 121 R CA 1.149 57.253 56.100 0.006 0.000 0.658 121 R CB -3.380 26.917 30.300 -0.005 0.000 1.095 121 R HN 0.693 nan 8.270 nan 0.000 0.443 122 C N 0.847 120.177 119.300 0.050 0.000 2.307 122 C HA 0.528 4.988 4.460 -0.000 0.000 0.340 122 C C 2.113 177.132 174.990 0.049 0.000 1.275 122 C CA 0.056 59.116 59.018 0.071 0.000 1.811 122 C CB 1.630 29.452 27.740 0.137 0.000 2.372 122 C HN 0.783 nan 8.230 nan 0.000 0.531 123 S N 1.392 117.110 115.700 0.030 0.000 2.447 123 S HA -0.033 4.436 4.470 -0.000 0.000 0.233 123 S C 0.855 175.489 174.600 0.057 0.000 1.006 123 S CA 1.147 59.367 58.200 0.032 0.000 0.957 123 S CB -0.134 63.076 63.200 0.016 0.000 0.773 123 S HN 1.019 nan 8.310 nan 0.000 0.507 124 S N -0.609 115.136 115.700 0.075 0.000 2.643 124 S HA 0.568 5.038 4.470 -0.000 0.000 0.266 124 S C -1.143 173.550 174.600 0.154 0.000 1.130 124 S CA -1.065 57.209 58.200 0.124 0.000 0.817 124 S CB 1.361 64.667 63.200 0.177 0.000 1.107 124 S HN 0.177 nan 8.310 nan 0.000 0.471 125 M N 2.009 121.737 119.600 0.213 0.000 2.253 125 M HA 0.606 5.086 4.480 -0.000 0.000 0.314 125 M C -1.896 174.623 176.300 0.365 0.000 1.019 125 M CA -0.184 55.249 55.300 0.222 0.000 0.932 125 M CB 1.193 33.876 32.600 0.137 0.000 1.606 125 M HN 0.923 nan 8.290 nan 0.000 0.430 126 H N 4.379 123.456 119.070 0.010 0.000 2.533 126 H HA 0.841 5.397 4.556 -0.001 0.000 0.343 126 H C -1.242 173.858 175.328 -0.380 0.000 1.160 126 H CA -0.337 55.608 56.048 -0.170 0.000 1.218 126 H CB 1.238 30.977 29.762 -0.038 0.000 1.566 126 H HN 0.652 nan 8.280 nan 0.000 0.522 127 F N -1.476 118.178 119.950 -0.493 0.000 2.842 127 F HA 0.466 4.993 4.527 -0.000 0.000 0.319 127 F C -2.215 173.380 175.800 -0.343 0.000 1.159 127 F CA -1.275 56.340 58.000 -0.641 0.000 0.902 127 F CB 0.902 39.572 39.000 -0.550 0.000 1.311 127 F HN 0.233 nan 8.300 nan 0.000 0.453 128 L N 2.306 123.483 121.223 -0.076 0.000 2.331 128 L HA 0.893 5.233 4.340 -0.000 0.000 0.275 128 L C -0.897 175.950 176.870 -0.038 0.000 1.022 128 L CA -1.392 53.407 54.840 -0.067 0.000 0.812 128 L CB 1.853 43.944 42.059 0.054 0.000 1.257 128 L HN 0.580 nan 8.230 nan 0.000 0.435 129 V N 1.323 121.172 119.914 -0.108 0.000 2.686 129 V HA 0.505 4.624 4.120 -0.000 0.000 0.306 129 V C 0.059 176.026 176.094 -0.212 0.000 1.065 129 V CA -0.817 61.413 62.300 -0.116 0.000 0.894 129 V CB 1.864 33.647 31.823 -0.067 0.000 1.004 129 V HN 0.873 nan 8.190 nan 0.000 0.424 130 A N 2.802 125.389 122.820 -0.388 0.000 2.477 130 A HA 0.346 4.665 4.320 -0.000 0.000 0.246 130 A C 1.293 178.501 177.584 -0.627 0.000 1.078 130 A CA 0.318 51.977 52.037 -0.630 0.000 0.770 130 A CB 0.121 18.349 19.000 -1.285 0.000 1.011 130 A HN 1.101 nan 8.150 nan 0.000 0.494 131 E N 2.668 122.649 120.200 -0.365 0.000 2.209 131 E HA -0.222 4.127 4.350 -0.000 0.000 0.196 131 E C 1.148 177.686 176.600 -0.104 0.000 0.993 131 E CA 1.613 57.914 56.400 -0.166 0.000 0.819 131 E CB -0.289 29.393 29.700 -0.030 0.000 0.745 131 E HN 0.961 nan 8.360 nan 0.000 0.477 132 W N 1.036 122.363 121.300 0.044 0.000 2.905 132 W HA 0.191 4.851 4.660 -0.000 0.000 0.251 132 W C 0.707 177.258 176.519 0.054 0.000 1.305 132 W CA -0.428 56.941 57.345 0.039 0.000 1.465 132 W CB -0.584 28.893 29.460 0.028 0.000 1.122 132 W HN -0.109 nan 8.180 nan 0.000 0.659 133 N N 2.761 121.295 118.700 -0.278 0.000 3.124 133 N HA -0.025 4.715 4.740 -0.000 0.000 0.284 133 N C 1.101 176.612 175.510 0.003 0.000 1.209 133 N CA 0.244 53.224 53.050 -0.118 0.000 1.149 133 N CB 0.208 38.401 38.487 -0.490 0.000 1.434 133 N HN 0.002 nan 8.380 nan 0.000 0.529 134 E N 0.872 121.129 120.200 0.095 0.000 2.118 134 E HA -0.129 4.220 4.350 -0.000 0.000 0.195 134 E C -0.848 175.800 176.600 0.079 0.000 0.992 134 E CA 1.183 57.629 56.400 0.077 0.000 0.804 134 E CB -0.803 28.950 29.700 0.087 0.000 0.741 134 E HN 0.533 nan 8.360 nan 0.000 0.458 135 P HA -0.084 nan 4.420 nan 0.000 0.216 135 P C 1.689 179.036 177.300 0.077 0.000 1.153 135 P CA 1.518 64.666 63.100 0.081 0.000 0.848 135 P CB -0.012 31.739 31.700 0.084 0.000 0.787 136 S N -1.366 114.366 115.700 0.054 0.000 2.387 136 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 136 S C 1.843 176.576 174.600 0.222 0.000 1.026 136 S CA 0.737 58.971 58.200 0.057 0.000 0.972 136 S CB -0.981 62.243 63.200 0.040 0.000 0.814 136 S HN -0.064 nan 8.310 nan 0.000 0.477 137 I N 2.099 122.762 120.570 0.155 0.000 2.179 137 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 137 I C 2.132 178.353 176.117 0.172 0.000 1.088 137 I CA 1.131 62.530 61.300 0.165 0.000 1.357 137 I CB -0.451 37.590 38.000 0.068 0.000 1.051 137 I HN 0.333 nan 8.210 nan 0.000 0.409 138 N N 0.690 119.464 118.700 0.123 0.000 2.216 138 N HA -0.186 4.553 4.740 -0.000 0.000 0.183 138 N C 1.806 177.363 175.510 0.079 0.000 1.017 138 N CA 1.173 54.275 53.050 0.087 0.000 0.861 138 N CB -0.532 37.993 38.487 0.062 0.000 0.986 138 N HN 0.286 nan 8.380 nan 0.000 0.428 139 F N 1.165 121.063 119.950 -0.087 0.000 2.126 139 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 139 F C 1.907 177.552 175.800 -0.259 0.000 1.096 139 F CA 1.475 59.341 58.000 -0.223 0.000 1.255 139 F CB -0.465 38.304 39.000 -0.384 0.000 0.997 139 F HN -0.010 nan 8.300 nan 0.000 0.479 140 Y N 0.149 120.589 120.300 0.232 0.000 2.337 140 Y HA -0.055 4.495 4.550 -0.001 0.000 0.293 140 Y C 2.380 178.303 175.900 0.039 0.000 1.123 140 Y CA 1.160 59.349 58.100 0.148 0.000 1.201 140 Y CB -0.346 38.306 38.460 0.319 0.000 1.011 140 Y HN -0.057 nan 8.280 nan 0.000 0.545 141 K N 0.158 120.657 120.400 0.165 0.000 2.148 141 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 141 K C 1.889 178.491 176.600 0.004 0.000 1.050 141 K CA 0.944 57.277 56.287 0.076 0.000 0.942 141 K CB -0.118 32.415 32.500 0.056 0.000 0.724 141 K HN 0.268 nan 8.250 nan 0.000 0.446 142 R N 0.479 120.943 120.500 -0.060 0.000 2.285 142 R HA -0.032 4.307 4.340 -0.000 0.000 0.213 142 R C 1.193 177.411 176.300 -0.136 0.000 1.068 142 R CA 0.743 56.775 56.100 -0.113 0.000 1.004 142 R CB 0.080 30.273 30.300 -0.178 0.000 0.873 142 R HN 0.131 nan 8.270 nan 0.000 0.467 143 R N -0.745 119.680 120.500 -0.124 0.000 2.546 143 R HA 0.162 4.502 4.340 -0.000 0.000 0.320 143 R C 0.641 176.937 176.300 -0.007 0.000 1.021 143 R CA 0.442 56.484 56.100 -0.097 0.000 1.088 143 R CB 1.237 31.446 30.300 -0.151 0.000 1.278 143 R HN 0.271 nan 8.270 nan 0.000 0.557 144 G N 0.725 109.530 108.800 0.009 0.000 2.176 144 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.232 144 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.232 144 G C 0.332 175.261 174.900 0.049 0.000 0.986 144 G CA -0.089 45.026 45.100 0.025 0.000 0.643 144 G HN 0.492 nan 8.290 nan 0.000 0.522 145 A N -0.003 122.875 122.820 0.098 0.000 2.483 145 A HA 0.675 4.995 4.320 -0.000 0.000 0.238 145 A C 0.698 178.291 177.584 0.016 0.000 1.070 145 A CA 1.227 53.322 52.037 0.097 0.000 0.770 145 A CB 0.460 19.602 19.000 0.237 0.000 1.008 145 A HN 1.120 nan 8.150 nan 0.000 0.497 146 S N 0.480 116.146 115.700 -0.056 0.000 2.503 146 S HA 0.363 4.833 4.470 -0.000 0.000 0.301 146 S C -0.838 173.683 174.600 -0.132 0.000 1.087 146 S CA -0.565 57.592 58.200 -0.073 0.000 1.042 146 S CB 1.417 64.576 63.200 -0.068 0.000 1.043 146 S HN 0.757 nan 8.310 nan 0.000 0.489 147 D N 2.599 122.941 120.400 -0.097 0.000 2.393 147 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 147 D C 0.864 177.113 176.300 -0.085 0.000 1.192 147 D CA -0.254 53.680 54.000 -0.111 0.000 0.882 147 D CB 0.345 41.103 40.800 -0.070 0.000 1.038 147 D HN 0.436 nan 8.370 nan 0.000 0.499 148 L N 2.244 123.411 121.223 -0.093 0.000 2.217 148 L HA -0.095 4.244 4.340 -0.000 0.000 0.211 148 L C 2.230 179.153 176.870 0.088 0.000 1.107 148 L CA 0.347 55.197 54.840 0.018 0.000 0.783 148 L CB -0.150 41.938 42.059 0.048 0.000 0.919 148 L HN 0.273 nan 8.230 nan 0.000 0.442 149 S N -0.614 115.116 115.700 0.049 0.000 2.368 149 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 149 S C 2.229 176.812 174.600 -0.029 0.000 1.029 149 S CA 1.360 59.591 58.200 0.051 0.000 0.988 149 S CB 0.046 63.271 63.200 0.042 0.000 0.838 149 S HN 0.340 nan 8.310 nan 0.000 0.462 150 S N 1.177 116.854 115.700 -0.038 0.000 2.387 150 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 150 S C 1.837 176.395 174.600 -0.070 0.000 1.026 150 S CA 0.786 58.956 58.200 -0.049 0.000 0.972 150 S CB -0.148 63.028 63.200 -0.040 0.000 0.814 150 S HN 0.511 nan 8.310 nan 0.000 0.477 151 E N 0.765 120.922 120.200 -0.071 0.000 2.051 151 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 151 E C 1.525 178.039 176.600 -0.144 0.000 0.979 151 E CA 0.857 57.206 56.400 -0.085 0.000 0.803 151 E CB 0.031 29.695 29.700 -0.060 0.000 0.761 151 E HN 0.507 nan 8.360 nan 0.000 0.451 152 E N -1.061 119.014 120.200 -0.209 0.000 2.498 152 E HA 0.133 4.483 4.350 -0.000 0.000 0.203 152 E C 0.608 176.793 176.600 -0.693 0.000 1.013 152 E CA 0.280 56.407 56.400 -0.455 0.000 0.927 152 E CB 1.280 30.676 29.700 -0.507 0.000 1.012 152 E HN 0.329 nan 8.360 nan 0.000 0.482 153 G N 1.600 110.153 108.800 -0.412 0.000 2.148 153 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 153 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 153 G C -0.286 174.474 174.900 -0.235 0.000 0.981 153 G CA -0.089 44.826 45.100 -0.308 0.000 0.670 153 G HN 0.247 nan 8.290 nan 0.000 0.528 154 W N 0.650 121.944 121.300 -0.009 0.000 2.223 154 W HA 0.610 5.269 4.660 -0.001 0.000 0.334 154 W C 0.920 177.472 176.519 0.054 0.000 1.334 154 W CA -0.684 56.670 57.345 0.016 0.000 1.246 154 W CB 0.499 29.961 29.460 0.002 0.000 1.184 154 W HN -0.028 nan 8.180 nan 0.000 0.563 155 R N 2.914 123.656 120.500 0.404 0.000 2.599 155 R HA 0.409 4.748 4.340 -0.000 0.000 0.295 155 R C -1.168 175.383 176.300 0.418 0.000 0.963 155 R CA -1.558 54.753 56.100 0.351 0.000 0.883 155 R CB 1.661 32.219 30.300 0.431 0.000 1.171 155 R HN 0.413 nan 8.270 nan 0.000 0.450 156 L N 3.096 124.483 121.223 0.272 0.000 2.290 156 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 156 L C -1.136 175.869 176.870 0.225 0.000 1.078 156 L CA 0.163 55.148 54.840 0.241 0.000 0.815 156 L CB 0.089 42.229 42.059 0.136 0.000 1.162 156 L HN 0.351 nan 8.230 nan 0.000 0.435 157 F N 4.682 124.665 119.950 0.054 0.000 2.538 157 F HA 0.641 5.168 4.527 -0.001 0.000 0.325 157 F C 0.034 175.850 175.800 0.026 0.000 1.066 157 F CA -0.629 57.393 58.000 0.036 0.000 0.946 157 F CB 1.672 40.693 39.000 0.035 0.000 1.199 157 F HN 0.402 nan 8.300 nan 0.000 0.473 158 K N 2.906 123.382 120.400 0.127 0.000 2.498 158 K HA 0.650 4.970 4.320 -0.000 0.000 0.254 158 K C -1.949 174.691 176.600 0.065 0.000 0.933 158 K CA -0.453 55.883 56.287 0.081 0.000 0.806 158 K CB 1.939 34.459 32.500 0.034 0.000 1.301 158 K HN 0.679 nan 8.250 nan 0.000 0.432 159 I N 3.062 123.674 120.570 0.071 0.000 2.410 159 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 159 I C -0.393 175.788 176.117 0.107 0.000 1.009 159 I CA -0.856 60.485 61.300 0.068 0.000 1.111 159 I CB 1.796 39.844 38.000 0.080 0.000 1.262 159 I HN 0.742 nan 8.210 nan 0.000 0.443 160 D N 4.854 125.355 120.400 0.168 0.000 2.361 160 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 160 D C 1.287 177.684 176.300 0.161 0.000 1.200 160 D CA 0.094 54.200 54.000 0.177 0.000 0.915 160 D CB 1.165 42.105 40.800 0.232 0.000 1.170 160 D HN 0.471 nan 8.370 nan 0.000 0.444 161 K N 1.078 121.526 120.400 0.079 0.000 2.074 161 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 161 K C 1.665 178.268 176.600 0.006 0.000 1.048 161 K CA 1.505 57.813 56.287 0.034 0.000 0.926 161 K CB -0.021 32.482 32.500 0.004 0.000 0.713 161 K HN 0.598 nan 8.250 nan 0.000 0.444 162 E N -0.429 119.749 120.200 -0.036 0.000 2.070 162 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 162 E C 1.702 178.144 176.600 -0.262 0.000 1.004 162 E CA 1.688 57.972 56.400 -0.193 0.000 0.805 162 E CB -0.153 29.343 29.700 -0.341 0.000 0.744 162 E HN 0.484 nan 8.360 nan 0.000 0.451 163 Y N 0.202 120.507 120.300 0.010 0.000 2.395 163 Y HA -0.028 4.522 4.550 -0.001 0.000 0.293 163 Y C 2.194 178.101 175.900 0.013 0.000 1.123 163 Y CA 0.478 58.586 58.100 0.014 0.000 1.227 163 Y CB -0.008 38.466 38.460 0.022 0.000 1.012 163 Y HN 0.049 nan 8.280 nan 0.000 0.552 164 L N -0.945 120.359 121.223 0.134 0.000 2.056 164 L HA -0.205 4.134 4.340 -0.000 0.000 0.207 164 L C 2.320 179.213 176.870 0.038 0.000 1.078 164 L CA 0.797 55.684 54.840 0.078 0.000 0.749 164 L CB -0.536 41.556 42.059 0.056 0.000 0.901 164 L HN 0.264 nan 8.230 nan 0.000 0.433 165 L N 0.173 121.401 121.223 0.009 0.000 2.079 165 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 165 L C 2.477 179.342 176.870 -0.008 0.000 1.081 165 L CA 1.813 56.647 54.840 -0.011 0.000 0.752 165 L CB -0.493 41.546 42.059 -0.034 0.000 0.896 165 L HN 0.109 nan 8.230 nan 0.000 0.433 166 K N -1.118 119.277 120.400 -0.009 0.000 2.026 166 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 166 K C 2.042 178.656 176.600 0.024 0.000 1.048 166 K CA 1.910 58.197 56.287 0.001 0.000 0.929 166 K CB -0.302 32.203 32.500 0.008 0.000 0.713 166 K HN 0.355 nan 8.250 nan 0.000 0.439 167 M N 0.304 119.929 119.600 0.043 0.000 2.296 167 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 167 M C 2.298 178.613 176.300 0.025 0.000 1.064 167 M CA 1.140 56.464 55.300 0.041 0.000 1.109 167 M CB -0.204 32.427 32.600 0.053 0.000 1.396 167 M HN 0.195 nan 8.290 nan 0.000 0.430 168 A N 0.039 122.870 122.820 0.019 0.000 2.066 168 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 168 A C 1.632 179.219 177.584 0.006 0.000 1.157 168 A CA 1.618 53.661 52.037 0.010 0.000 0.670 168 A CB -0.592 18.412 19.000 0.006 0.000 0.804 168 A HN 0.517 nan 8.150 nan 0.000 0.453 169 T N -1.033 113.523 114.554 0.005 0.000 3.483 169 T HA 0.450 4.800 4.350 -0.000 0.000 0.258 169 T C -0.342 174.360 174.700 0.003 0.000 1.013 169 T CA -0.166 61.934 62.100 0.001 0.000 1.078 169 T CB -0.383 68.482 68.868 -0.004 0.000 1.111 169 T HN 0.639 nan 8.240 nan 0.000 0.538 170 E N -0.643 119.562 120.200 0.008 0.000 2.339 170 E HA 0.711 5.060 4.350 -0.000 0.000 0.262 170 E C 0.255 176.861 176.600 0.010 0.000 0.934 170 E CA -1.020 55.386 56.400 0.010 0.000 0.802 170 E CB 0.777 30.487 29.700 0.017 0.000 1.275 170 E HN 0.262 nan 8.360 nan 0.000 0.427 171 E N 0.000 120.206 120.200 0.010 0.000 2.725 171 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 171 E CA 0.000 56.405 56.400 0.008 0.000 0.976 171 E CB 0.000 29.705 29.700 0.009 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440