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 1m4g_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTARLVHTAD LDSETRQDIR QMVTGAFAGD FTETDWEHTL GGMHALIWHH DATA SEQUENCE GAIIAHAAVI QRRLIYRGNA LRCGYVEGVA VRADWRGQRL VSALLDAVEQ DATA SEQUENCE VMRGAYQLGA LSSSARARRL YASRGWLPWH GPTSVLAPTG PVRTPDDDGT DATA SEQUENCE VFVLPIDISL DTSAELMCDW RAGDVW 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.348 175.328 0.033 0.000 0.993 6 H CA 0.000 56.069 56.048 0.035 0.000 1.023 6 H CB 0.000 29.776 29.762 0.024 0.000 1.292 7 T N -0.840 113.813 114.554 0.165 0.000 2.893 7 T HA 0.835 5.184 4.350 -0.001 0.000 0.291 7 T C 0.324 175.085 174.700 0.102 0.000 1.028 7 T CA -0.877 61.288 62.100 0.107 0.000 0.995 7 T CB 2.519 71.442 68.868 0.091 0.000 1.051 7 T HN 0.412 nan 8.240 nan 0.000 0.470 8 A N 1.690 124.551 122.820 0.069 0.000 2.302 8 A HA 0.798 5.117 4.320 -0.001 0.000 0.285 8 A C 0.233 177.876 177.584 0.098 0.000 1.105 8 A CA -0.740 51.331 52.037 0.057 0.000 0.816 8 A CB 0.579 19.585 19.000 0.010 0.000 1.067 8 A HN 0.895 nan 8.150 nan 0.000 0.489 9 R N 0.933 121.517 120.500 0.139 0.000 2.532 9 R HA 0.636 4.976 4.340 -0.001 0.000 0.295 9 R C -1.605 174.785 176.300 0.149 0.000 0.968 9 R CA -0.394 55.816 56.100 0.184 0.000 0.916 9 R CB 0.465 30.969 30.300 0.339 0.000 1.124 9 R HN 0.589 nan 8.270 nan 0.000 0.463 10 L N 4.175 125.480 121.223 0.136 0.000 2.282 10 L HA 0.579 4.918 4.340 -0.001 0.000 0.288 10 L C -0.824 176.147 176.870 0.168 0.000 1.033 10 L CA -0.925 53.992 54.840 0.129 0.000 0.807 10 L CB 1.833 43.954 42.059 0.104 0.000 1.209 10 L HN 0.347 nan 8.230 nan 0.000 0.423 11 V N 2.218 122.252 119.914 0.200 0.000 2.577 11 V HA 0.285 4.404 4.120 -0.001 0.000 0.303 11 V C -0.165 176.100 176.094 0.285 0.000 1.042 11 V CA -0.793 61.648 62.300 0.234 0.000 0.872 11 V CB 1.665 33.635 31.823 0.245 0.000 0.998 11 V HN 0.648 nan 8.190 nan 0.000 0.423 12 H N 2.419 121.597 119.070 0.180 0.000 2.690 12 H HA 0.109 4.665 4.556 -0.001 0.000 0.365 12 H C 1.161 176.642 175.328 0.254 0.000 1.142 12 H CA 0.862 57.024 56.048 0.190 0.000 1.417 12 H CB 1.802 31.633 29.762 0.115 0.000 1.446 12 H HN 0.778 nan 8.280 nan 0.000 0.599 13 T N 3.496 117.978 114.554 -0.120 0.000 2.699 13 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 13 T C 1.944 176.763 174.700 0.199 0.000 1.036 13 T CA 1.721 63.893 62.100 0.120 0.000 1.147 13 T CB -0.348 68.531 68.868 0.018 0.000 0.862 13 T HN 0.689 nan 8.240 nan 0.000 0.446 14 A N 1.232 124.303 122.820 0.418 0.000 2.172 14 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 14 A C 1.758 179.459 177.584 0.195 0.000 1.154 14 A CA 1.113 53.321 52.037 0.284 0.000 0.701 14 A CB -0.205 18.953 19.000 0.264 0.000 0.789 14 A HN 0.343 nan 8.150 nan 0.000 0.465 15 D N -0.518 120.011 120.400 0.215 0.000 2.349 15 D HA 0.178 4.817 4.640 -0.001 0.000 0.214 15 D C 0.071 176.450 176.300 0.132 0.000 1.063 15 D CA 0.138 54.230 54.000 0.153 0.000 0.847 15 D CB 0.152 41.050 40.800 0.162 0.000 0.933 15 D HN 0.375 nan 8.370 nan 0.000 0.513 16 L N 2.163 123.460 121.223 0.123 0.000 2.331 16 L HA 0.159 4.498 4.340 -0.001 0.000 0.278 16 L C 0.507 177.431 176.870 0.091 0.000 1.106 16 L CA -0.841 54.058 54.840 0.098 0.000 0.824 16 L CB 0.761 42.849 42.059 0.048 0.000 1.142 16 L HN -0.099 nan 8.230 nan 0.000 0.443 17 D N 0.490 120.942 120.400 0.087 0.000 2.383 17 D HA 0.094 4.733 4.640 -0.001 0.000 0.248 17 D C 1.120 177.462 176.300 0.069 0.000 1.170 17 D CA -0.330 53.712 54.000 0.070 0.000 0.977 17 D CB 0.725 41.560 40.800 0.058 0.000 1.120 17 D HN 0.503 nan 8.370 nan 0.000 0.481 18 S N -0.584 115.150 115.700 0.058 0.000 2.383 18 S HA -0.316 4.153 4.470 -0.001 0.000 0.229 18 S C 1.676 176.301 174.600 0.040 0.000 1.030 18 S CA 1.312 59.543 58.200 0.052 0.000 1.002 18 S CB -0.691 62.533 63.200 0.041 0.000 0.829 18 S HN 0.721 nan 8.310 nan 0.000 0.467 19 E N 1.265 121.489 120.200 0.040 0.000 2.047 19 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 19 E C 1.842 178.469 176.600 0.046 0.000 0.987 19 E CA 1.629 58.051 56.400 0.035 0.000 0.799 19 E CB -0.398 29.326 29.700 0.039 0.000 0.752 19 E HN 0.571 nan 8.360 nan 0.000 0.449 20 T N 0.704 115.304 114.554 0.077 0.000 2.777 20 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 20 T C 1.831 176.562 174.700 0.052 0.000 1.040 20 T CA 1.240 63.404 62.100 0.106 0.000 1.141 20 T CB -0.251 68.719 68.868 0.169 0.000 0.868 20 T HN 0.184 nan 8.240 nan 0.000 0.444 21 R N 0.921 121.456 120.500 0.058 0.000 2.096 21 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 21 R C 2.468 178.758 176.300 -0.017 0.000 1.127 21 R CA 1.477 57.629 56.100 0.087 0.000 0.968 21 R CB -0.193 30.202 30.300 0.158 0.000 0.861 21 R HN 0.446 nan 8.270 nan 0.000 0.440 22 Q N 0.013 119.782 119.800 -0.053 0.000 2.123 22 Q HA -0.143 4.197 4.340 -0.001 0.000 0.199 22 Q C 1.050 176.949 176.000 -0.167 0.000 0.966 22 Q CA 1.668 57.385 55.803 -0.143 0.000 0.845 22 Q CB 0.145 28.832 28.738 -0.085 0.000 0.907 22 Q HN 0.348 nan 8.270 nan 0.000 0.439 23 D N 0.490 120.835 120.400 -0.091 0.000 2.117 23 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 23 D C 1.865 178.078 176.300 -0.146 0.000 0.987 23 D CA 1.060 55.011 54.000 -0.082 0.000 0.829 23 D CB -0.129 40.667 40.800 -0.008 0.000 0.961 23 D HN 0.350 nan 8.370 nan 0.000 0.460 24 I N 0.488 120.965 120.570 -0.154 0.000 2.179 24 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 24 I C 2.630 178.550 176.117 -0.328 0.000 1.088 24 I CA 0.861 62.040 61.300 -0.202 0.000 1.357 24 I CB -0.184 37.749 38.000 -0.112 0.000 1.051 24 I HN -0.082 nan 8.210 nan 0.000 0.409 25 R N 0.919 121.078 120.500 -0.568 0.000 2.081 25 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 25 R C 2.270 178.276 176.300 -0.490 0.000 1.131 25 R CA 1.628 57.185 56.100 -0.904 0.000 0.960 25 R CB -0.111 29.262 30.300 -1.545 0.000 0.856 25 R HN 0.430 nan 8.270 nan 0.000 0.436 26 Q N -0.413 119.177 119.800 -0.349 0.000 2.119 26 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 26 Q C 2.168 178.057 176.000 -0.185 0.000 0.972 26 Q CA 1.313 56.982 55.803 -0.224 0.000 0.847 26 Q CB -0.058 28.584 28.738 -0.159 0.000 0.903 26 Q HN 0.339 nan 8.270 nan 0.000 0.433 27 M N 0.465 119.952 119.600 -0.188 0.000 2.099 27 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 27 M C 2.050 178.245 176.300 -0.175 0.000 1.067 27 M CA 1.383 56.593 55.300 -0.151 0.000 1.124 27 M CB -0.244 32.271 32.600 -0.141 0.000 1.353 27 M HN 0.093 nan 8.290 nan 0.000 0.410 28 V N 0.358 120.117 119.914 -0.258 0.000 2.343 28 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 28 V C 2.355 178.245 176.094 -0.339 0.000 1.051 28 V CA 2.258 64.368 62.300 -0.316 0.000 1.036 28 V CB -1.412 30.095 31.823 -0.526 0.000 0.654 28 V HN 0.512 nan 8.190 nan 0.000 0.451 29 T N 0.396 114.724 114.554 -0.377 0.000 2.720 29 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 29 T C 1.908 176.602 174.700 -0.011 0.000 1.037 29 T CA 1.617 63.630 62.100 -0.145 0.000 1.144 29 T CB -0.664 68.173 68.868 -0.051 0.000 0.864 29 T HN 0.631 nan 8.240 nan 0.000 0.444 30 G N 1.010 109.776 108.800 -0.057 0.000 2.418 30 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.217 30 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.217 30 G C 1.834 176.711 174.900 -0.037 0.000 1.158 30 G CA 0.833 45.914 45.100 -0.033 0.000 0.771 30 G HN 0.579 nan 8.290 nan 0.000 0.545 31 A N 0.251 123.024 122.820 -0.077 0.000 1.972 31 A HA 0.140 4.460 4.320 -0.001 0.000 0.219 31 A C 1.868 179.308 177.584 -0.240 0.000 1.169 31 A CA 0.923 52.861 52.037 -0.165 0.000 0.635 31 A CB -0.451 18.415 19.000 -0.224 0.000 0.810 31 A HN 0.320 nan 8.150 nan 0.000 0.446 32 F N -0.753 119.156 119.950 -0.068 0.000 2.731 32 F HA 0.409 4.935 4.527 -0.001 0.000 0.304 32 F C 1.511 177.326 175.800 0.026 0.000 1.133 32 F CA 0.404 58.409 58.000 0.007 0.000 1.380 32 F CB -0.128 38.922 39.000 0.084 0.000 1.079 32 F HN 0.339 nan 8.300 nan 0.000 0.550 33 A N 0.166 123.049 122.820 0.104 0.000 2.783 33 A HA -0.029 4.290 4.320 -0.001 0.000 0.292 33 A C 1.793 179.438 177.584 0.103 0.000 1.495 33 A CA 1.002 53.082 52.037 0.073 0.000 0.787 33 A CB -1.951 17.077 19.000 0.047 0.000 1.017 33 A HN 1.395 nan 8.150 nan 0.000 0.516 34 G N -1.338 107.542 108.800 0.134 0.000 2.199 34 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.254 34 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.254 34 G C 0.142 175.140 174.900 0.163 0.000 0.982 34 G CA 0.939 46.115 45.100 0.126 0.000 0.632 34 G HN 1.617 nan 8.290 nan 0.000 0.529 35 D N -0.007 120.524 120.400 0.219 0.000 2.713 35 D HA 0.495 5.134 4.640 -0.001 0.000 0.229 35 D C -0.762 175.667 176.300 0.216 0.000 1.136 35 D CA -0.403 53.710 54.000 0.190 0.000 1.010 35 D CB -0.864 40.065 40.800 0.215 0.000 1.084 35 D HN 0.169 nan 8.370 nan 0.000 0.495 36 F N 1.458 121.387 119.950 -0.034 0.000 3.152 36 F HA 0.170 4.697 4.527 -0.001 0.000 0.367 36 F C -0.205 175.554 175.800 -0.069 0.000 1.272 36 F CA -0.628 57.302 58.000 -0.117 0.000 1.172 36 F CB 0.678 39.619 39.000 -0.099 0.000 1.552 36 F HN -0.033 nan 8.300 nan 0.000 0.616 37 T N 0.331 114.681 114.554 -0.340 0.000 2.810 37 T HA 0.278 4.627 4.350 -0.001 0.000 0.277 37 T C 1.040 175.584 174.700 -0.260 0.000 0.973 37 T CA -0.078 61.884 62.100 -0.230 0.000 0.949 37 T CB 1.474 70.218 68.868 -0.207 0.000 1.075 37 T HN 0.574 nan 8.240 nan 0.000 0.537 38 E N 0.291 120.407 120.200 -0.141 0.000 2.085 38 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 38 E C 2.225 178.721 176.600 -0.173 0.000 0.994 38 E CA 2.372 58.729 56.400 -0.072 0.000 0.801 38 E CB -0.916 28.755 29.700 -0.047 0.000 0.743 38 E HN 0.892 nan 8.360 nan 0.000 0.453 39 T N -1.847 112.522 114.554 -0.309 0.000 2.904 39 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 39 T C 1.401 175.535 174.700 -0.943 0.000 1.059 39 T CA 1.050 62.824 62.100 -0.544 0.000 1.137 39 T CB -0.284 68.302 68.868 -0.469 0.000 0.879 39 T HN 0.016 nan 8.240 nan 0.000 0.467 40 D N 0.305 120.240 120.400 -0.775 0.000 2.144 40 D HA -0.091 4.549 4.640 -0.001 0.000 0.199 40 D C 1.622 177.490 176.300 -0.721 0.000 0.984 40 D CA 0.875 54.343 54.000 -0.886 0.000 0.834 40 D CB -0.441 39.571 40.800 -1.314 0.000 0.955 40 D HN 0.601 nan 8.370 nan 0.000 0.465 41 W N 1.946 122.815 121.300 -0.718 0.000 2.381 41 W HA -0.136 4.523 4.660 -0.001 0.000 0.301 41 W C 1.856 178.312 176.519 -0.104 0.000 1.205 41 W CA 0.748 57.986 57.345 -0.177 0.000 1.285 41 W CB 0.155 29.610 29.460 -0.009 0.000 1.133 41 W HN -0.096 nan 8.180 nan 0.000 0.521 42 E N 0.295 120.281 120.200 -0.357 0.000 2.153 42 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 42 E C 1.631 178.082 176.600 -0.248 0.000 0.988 42 E CA 1.392 57.575 56.400 -0.362 0.000 0.811 42 E CB -0.767 28.792 29.700 -0.234 0.000 0.746 42 E HN 0.568 nan 8.360 nan 0.000 0.466 43 H N -0.846 118.065 119.070 -0.265 0.000 2.546 43 H HA -0.026 4.530 4.556 -0.001 0.000 0.277 43 H C 1.860 177.081 175.328 -0.179 0.000 1.004 43 H CA 1.226 57.149 56.048 -0.208 0.000 1.231 43 H CB 0.280 29.940 29.762 -0.170 0.000 1.382 43 H HN 0.212 nan 8.280 nan 0.000 0.580 44 T N -1.091 113.384 114.554 -0.131 0.000 3.100 44 T HA 0.121 4.470 4.350 -0.001 0.000 0.253 44 T C 0.613 175.163 174.700 -0.252 0.000 1.118 44 T CA -0.127 61.904 62.100 -0.115 0.000 1.058 44 T CB -0.107 68.739 68.868 -0.037 0.000 0.953 44 T HN 0.062 nan 8.240 nan 0.000 0.515 45 L N 0.857 121.881 121.223 -0.331 0.000 2.334 45 L HA 0.647 4.986 4.340 -0.001 0.000 0.277 45 L C 1.501 178.257 176.870 -0.189 0.000 1.075 45 L CA 0.117 54.797 54.840 -0.268 0.000 0.804 45 L CB 1.195 43.067 42.059 -0.312 0.000 1.174 45 L HN 0.421 nan 8.230 nan 0.000 0.438 46 G N 1.424 110.115 108.800 -0.182 0.000 2.255 46 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.196 46 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.196 46 G C 0.187 174.957 174.900 -0.217 0.000 0.998 46 G CA -0.255 44.762 45.100 -0.138 0.000 0.656 46 G HN 1.034 nan 8.290 nan 0.000 0.490 47 G N -0.608 107.971 108.800 -0.369 0.000 3.264 47 G HA2 0.639 4.598 3.960 -0.001 0.000 0.168 47 G HA3 0.639 4.598 3.960 -0.001 0.000 0.168 47 G C -0.311 174.337 174.900 -0.420 0.000 1.145 47 G CA -0.553 44.376 45.100 -0.284 0.000 0.855 47 G HN 0.196 nan 8.290 nan 0.000 0.629 48 M N 1.885 121.374 119.600 -0.184 0.000 2.157 48 M HA 0.378 4.857 4.480 -0.001 0.000 0.354 48 M C -0.849 175.330 176.300 -0.202 0.000 1.170 48 M CA -0.488 54.757 55.300 -0.092 0.000 1.060 48 M CB 0.868 33.502 32.600 0.056 0.000 1.615 48 M HN 0.408 nan 8.290 nan 0.000 0.460 49 H N 1.560 120.620 119.070 -0.017 0.000 2.488 49 H HA 0.561 5.117 4.556 -0.001 0.000 0.322 49 H C -0.352 174.934 175.328 -0.071 0.000 1.078 49 H CA -0.559 55.456 56.048 -0.054 0.000 1.260 49 H CB 1.209 31.010 29.762 0.065 0.000 1.425 49 H HN 0.764 nan 8.280 nan 0.000 0.471 50 A N 5.251 128.030 122.820 -0.069 0.000 2.289 50 A HA 0.526 4.845 4.320 -0.001 0.000 0.298 50 A C -0.245 177.265 177.584 -0.123 0.000 1.208 50 A CA -0.485 51.513 52.037 -0.064 0.000 0.845 50 A CB 0.110 19.063 19.000 -0.080 0.000 1.125 50 A HN 0.625 nan 8.150 nan 0.000 0.517 51 L N 3.106 124.254 121.223 -0.124 0.000 2.408 51 L HA 0.589 4.929 4.340 -0.001 0.000 0.268 51 L C -0.839 175.846 176.870 -0.309 0.000 0.986 51 L CA -0.336 54.303 54.840 -0.335 0.000 0.820 51 L CB 2.121 43.769 42.059 -0.685 0.000 1.303 51 L HN 0.583 nan 8.230 nan 0.000 0.411 52 I N 1.516 121.868 120.570 -0.363 0.000 2.436 52 I HA 0.398 4.567 4.170 -0.001 0.000 0.289 52 I C -0.911 175.050 176.117 -0.260 0.000 1.010 52 I CA -0.402 60.778 61.300 -0.201 0.000 1.098 52 I CB 1.942 39.800 38.000 -0.237 0.000 1.266 52 I HN 0.413 nan 8.210 nan 0.000 0.434 53 W N 4.555 125.812 121.300 -0.071 0.000 2.639 53 W HA 0.423 5.083 4.660 -0.001 0.000 0.347 53 W C -0.360 176.153 176.519 -0.010 0.000 1.067 53 W CA -0.500 56.815 57.345 -0.050 0.000 1.218 53 W CB 1.780 31.240 29.460 0.000 0.000 1.393 53 W HN 0.430 nan 8.180 nan 0.000 0.557 54 H N 1.970 121.132 119.070 0.153 0.000 3.172 54 H HA 0.113 4.668 4.556 -0.001 0.000 0.322 54 H C -0.576 174.903 175.328 0.253 0.000 1.003 54 H CA -0.310 55.802 56.048 0.107 0.000 1.466 54 H CB 0.409 30.066 29.762 -0.175 0.000 1.673 54 H HN 0.630 nan 8.280 nan 0.000 0.512 55 H N 3.162 122.116 119.070 -0.193 0.000 2.692 55 H HA -0.179 4.376 4.556 -0.001 0.000 0.316 55 H C 1.490 176.826 175.328 0.013 0.000 1.176 55 H CA 1.631 57.609 56.048 -0.116 0.000 1.142 55 H CB -1.641 28.036 29.762 -0.143 0.000 1.475 55 H HN 1.090 nan 8.280 nan 0.000 0.423 56 G N -2.247 106.636 108.800 0.138 0.000 2.184 56 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.264 56 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.264 56 G C 0.434 175.507 174.900 0.289 0.000 0.975 56 G CA 0.449 45.626 45.100 0.128 0.000 0.642 56 G HN 1.393 nan 8.290 nan 0.000 0.536 57 A N -0.174 122.842 122.820 0.326 0.000 2.318 57 A HA 0.804 5.124 4.320 -0.001 0.000 0.324 57 A C 0.160 177.853 177.584 0.181 0.000 1.170 57 A CA -0.649 51.532 52.037 0.240 0.000 0.810 57 A CB 0.858 19.963 19.000 0.176 0.000 1.198 57 A HN 0.651 nan 8.150 nan 0.000 0.484 58 I N 3.232 123.796 120.570 -0.010 0.000 2.452 58 I HA 0.110 4.279 4.170 -0.001 0.000 0.287 58 I C 1.053 177.028 176.117 -0.237 0.000 1.079 58 I CA 0.229 61.338 61.300 -0.319 0.000 1.387 58 I CB 0.884 38.659 38.000 -0.375 0.000 1.404 58 I HN 0.754 nan 8.210 nan 0.000 0.522 59 I N 3.354 123.729 120.570 -0.325 0.000 4.139 59 I HA 0.624 4.794 4.170 -0.001 0.000 0.335 59 I C 0.531 176.462 176.117 -0.310 0.000 1.327 59 I CA -0.095 60.986 61.300 -0.366 0.000 1.112 59 I CB 0.409 37.950 38.000 -0.765 0.000 1.058 59 I HN 0.476 nan 8.210 nan 0.000 0.396 60 A N 0.869 123.520 122.820 -0.283 0.000 2.577 60 A HA 0.688 5.008 4.320 -0.001 0.000 0.297 60 A C -1.640 175.868 177.584 -0.127 0.000 1.060 60 A CA -0.378 51.544 52.037 -0.191 0.000 0.697 60 A CB 1.072 19.941 19.000 -0.218 0.000 1.281 60 A HN 0.413 nan 8.150 nan 0.000 0.402 61 H N 0.963 119.947 119.070 -0.143 0.000 2.974 61 H HA 0.805 5.361 4.556 -0.001 0.000 0.366 61 H C -1.442 173.880 175.328 -0.010 0.000 1.155 61 H CA 0.115 56.114 56.048 -0.082 0.000 1.186 61 H CB 2.053 31.789 29.762 -0.043 0.000 1.799 61 H HN 1.505 nan 8.280 nan 0.000 0.541 62 A N 2.565 124.928 122.820 -0.761 0.000 2.547 62 A HA 0.741 5.060 4.320 -0.001 0.000 0.297 62 A C -1.497 175.695 177.584 -0.653 0.000 1.056 62 A CA -0.049 51.686 52.037 -0.503 0.000 0.688 62 A CB 1.519 20.409 19.000 -0.182 0.000 1.282 62 A HN 0.861 nan 8.150 nan 0.000 0.400 63 A N 0.529 123.141 122.820 -0.347 0.000 2.355 63 A HA 0.801 5.121 4.320 -0.001 0.000 0.324 63 A C -0.894 176.592 177.584 -0.163 0.000 1.117 63 A CA -0.560 51.311 52.037 -0.277 0.000 0.785 63 A CB 1.590 20.472 19.000 -0.197 0.000 1.254 63 A HN 2.079 nan 8.150 nan 0.000 0.453 64 V N 3.987 123.807 119.914 -0.157 0.000 2.407 64 V HA 0.677 4.797 4.120 -0.001 0.000 0.291 64 V C -0.921 175.116 176.094 -0.094 0.000 1.018 64 V CA -0.526 61.726 62.300 -0.081 0.000 0.842 64 V CB 0.791 32.618 31.823 0.007 0.000 0.996 64 V HN 0.954 nan 8.190 nan 0.000 0.426 65 I N 3.601 124.114 120.570 -0.094 0.000 2.693 65 I HA 0.631 4.801 4.170 -0.001 0.000 0.303 65 I C -0.374 175.660 176.117 -0.138 0.000 1.025 65 I CA -0.634 60.610 61.300 -0.094 0.000 1.086 65 I CB 1.773 39.717 38.000 -0.093 0.000 1.268 65 I HN 0.719 nan 8.210 nan 0.000 0.440 66 Q N 4.609 124.355 119.800 -0.090 0.000 2.243 66 Q HA 0.628 4.967 4.340 -0.001 0.000 0.252 66 Q C -0.741 175.188 176.000 -0.118 0.000 0.909 66 Q CA -0.645 55.083 55.803 -0.124 0.000 0.922 66 Q CB 1.029 29.825 28.738 0.098 0.000 1.215 66 Q HN 0.922 nan 8.270 nan 0.000 0.427 67 R N 1.817 122.226 120.500 -0.153 0.000 2.844 67 R HA 0.618 4.958 4.340 -0.001 0.000 0.264 67 R C -1.139 175.085 176.300 -0.126 0.000 1.077 67 R CA -1.153 54.849 56.100 -0.164 0.000 0.953 67 R CB 1.062 31.191 30.300 -0.284 0.000 1.272 67 R HN 0.396 nan 8.270 nan 0.000 0.447 68 R N 0.671 121.087 120.500 -0.139 0.000 2.637 68 R HA 0.547 4.887 4.340 -0.001 0.000 0.291 68 R C -0.856 175.367 176.300 -0.128 0.000 0.963 68 R CA -0.840 55.205 56.100 -0.092 0.000 0.901 68 R CB 1.577 31.839 30.300 -0.062 0.000 1.160 68 R HN 0.533 nan 8.270 nan 0.000 0.457 69 L N 4.098 125.276 121.223 -0.075 0.000 2.356 69 L HA 0.564 4.904 4.340 -0.001 0.000 0.277 69 L C -0.021 176.848 176.870 -0.002 0.000 0.996 69 L CA -0.777 54.020 54.840 -0.072 0.000 0.822 69 L CB 1.988 44.024 42.059 -0.038 0.000 1.256 69 L HN 0.415 nan 8.230 nan 0.000 0.413 70 I N 3.380 123.953 120.570 0.006 0.000 2.325 70 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 70 I C -1.012 175.179 176.117 0.123 0.000 1.019 70 I CA -0.320 61.012 61.300 0.053 0.000 1.302 70 I CB 0.815 38.825 38.000 0.017 0.000 1.401 70 I HN 0.448 nan 8.210 nan 0.000 0.485 71 Y N 6.288 126.595 120.300 0.011 0.000 2.354 71 Y HA 0.414 4.965 4.550 0.001 0.000 0.330 71 Y C 0.278 176.217 175.900 0.065 0.000 1.011 71 Y CA -1.278 56.852 58.100 0.051 0.000 1.099 71 Y CB 0.881 39.378 38.460 0.061 0.000 1.179 71 Y HN 0.539 nan 8.280 nan 0.000 0.442 72 R N 4.534 124.779 120.500 -0.424 0.000 3.322 72 R HA -0.230 4.110 4.340 -0.001 0.000 0.253 72 R C 1.011 177.232 176.300 -0.132 0.000 0.987 72 R CA 1.144 57.031 56.100 -0.356 0.000 0.666 72 R CB -1.760 28.197 30.300 -0.572 0.000 1.072 72 R HN 1.487 nan 8.270 nan 0.000 0.447 73 G N -0.942 107.822 108.800 -0.061 0.000 2.189 73 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.267 73 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.267 73 G C -0.067 174.839 174.900 0.010 0.000 0.975 73 G CA 0.466 45.555 45.100 -0.019 0.000 0.644 73 G HN 0.485 nan 8.290 nan 0.000 0.537 74 N N 0.473 119.197 118.700 0.040 0.000 2.362 74 N HA 0.606 5.345 4.740 -0.001 0.000 0.298 74 N C 0.001 175.556 175.510 0.076 0.000 1.048 74 N CA 0.352 53.441 53.050 0.066 0.000 0.858 74 N CB 1.742 40.294 38.487 0.108 0.000 1.218 74 N HN 0.520 nan 8.380 nan 0.000 0.488 75 A N 3.665 126.514 122.820 0.048 0.000 2.650 75 A HA 0.345 4.664 4.320 -0.001 0.000 0.320 75 A C 0.419 178.028 177.584 0.041 0.000 1.466 75 A CA -0.507 51.549 52.037 0.033 0.000 1.099 75 A CB -0.479 18.528 19.000 0.011 0.000 1.136 75 A HN 0.618 nan 8.150 nan 0.000 0.532 76 L N 1.943 123.198 121.223 0.054 0.000 2.416 76 L HA 0.224 4.564 4.340 -0.001 0.000 0.272 76 L C 1.182 178.076 176.870 0.040 0.000 1.161 76 L CA -0.194 54.678 54.840 0.053 0.000 0.845 76 L CB 0.435 42.522 42.059 0.047 0.000 1.119 76 L HN 0.701 nan 8.230 nan 0.000 0.464 77 R N 2.747 123.290 120.500 0.071 0.000 2.291 77 R HA 0.181 4.520 4.340 -0.001 0.000 0.333 77 R C -0.772 175.602 176.300 0.124 0.000 1.082 77 R CA -0.215 55.956 56.100 0.117 0.000 0.948 77 R CB 0.375 30.774 30.300 0.166 0.000 1.009 77 R HN 0.696 nan 8.270 nan 0.000 0.460 78 C N 3.791 123.079 119.300 -0.021 0.000 2.382 78 C HA 0.710 5.170 4.460 -0.001 0.000 0.327 78 C C 0.550 175.214 174.990 -0.543 0.000 1.250 78 C CA -0.425 58.507 59.018 -0.144 0.000 1.707 78 C CB 0.763 28.473 27.740 -0.049 0.000 2.272 78 C HN 0.957 nan 8.230 nan 0.000 0.506 79 G N 4.382 112.757 108.800 -0.709 0.000 2.356 79 G HA2 0.461 4.420 3.960 -0.001 0.000 0.312 79 G HA3 0.461 4.420 3.960 -0.001 0.000 0.312 79 G C -1.319 173.447 174.900 -0.222 0.000 1.096 79 G CA -0.029 44.540 45.100 -0.885 0.000 0.950 79 G HN 0.800 nan 8.290 nan 0.000 0.428 80 Y N 3.116 123.256 120.300 -0.268 0.000 2.328 80 Y HA 0.460 5.009 4.550 -0.001 0.000 0.337 80 Y C -0.018 175.829 175.900 -0.089 0.000 1.008 80 Y CA -0.591 57.434 58.100 -0.125 0.000 1.129 80 Y CB 1.843 40.211 38.460 -0.153 0.000 1.185 80 Y HN 0.344 nan 8.280 nan 0.000 0.476 81 V N 6.418 126.077 119.914 -0.425 0.000 2.383 81 V HA 0.362 4.482 4.120 -0.001 0.000 0.275 81 V C -0.332 175.650 176.094 -0.188 0.000 1.036 81 V CA -0.599 61.554 62.300 -0.245 0.000 0.889 81 V CB 1.073 32.730 31.823 -0.278 0.000 0.985 81 V HN 0.659 nan 8.190 nan 0.000 0.459 82 E N 2.513 122.701 120.200 -0.021 0.000 2.312 82 E HA 0.528 4.877 4.350 -0.001 0.000 0.267 82 E C 0.753 177.494 176.600 0.234 0.000 0.894 82 E CA -0.076 56.390 56.400 0.111 0.000 0.773 82 E CB 1.998 31.787 29.700 0.148 0.000 1.241 82 E HN 0.885 nan 8.360 nan 0.000 0.432 83 G N 1.024 110.031 108.800 0.346 0.000 2.198 83 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 83 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 83 G C 0.273 175.477 174.900 0.506 0.000 1.025 83 G CA 0.380 45.777 45.100 0.495 0.000 0.769 83 G HN 0.282 nan 8.290 nan 0.000 0.507 84 V N 0.300 120.427 119.914 0.356 0.000 2.485 84 V HA 0.510 4.629 4.120 -0.001 0.000 0.287 84 V C 0.774 176.962 176.094 0.157 0.000 1.022 84 V CA 0.954 63.370 62.300 0.192 0.000 1.067 84 V CB 0.823 32.722 31.823 0.126 0.000 0.967 84 V HN 1.594 nan 8.190 nan 0.000 0.479 85 A N 5.005 127.863 122.820 0.064 0.000 2.566 85 A HA 0.772 5.092 4.320 -0.001 0.000 0.297 85 A C -1.346 176.185 177.584 -0.088 0.000 1.059 85 A CA -0.462 51.530 52.037 -0.075 0.000 0.691 85 A CB 1.954 20.938 19.000 -0.027 0.000 1.282 85 A HN 0.540 nan 8.150 nan 0.000 0.401 86 V N 2.365 122.199 119.914 -0.132 0.000 2.540 86 V HA 0.466 4.585 4.120 -0.001 0.000 0.302 86 V C 0.575 176.620 176.094 -0.081 0.000 1.035 86 V CA -0.707 61.530 62.300 -0.105 0.000 0.873 86 V CB 1.725 33.494 31.823 -0.089 0.000 0.992 86 V HN 0.989 nan 8.190 nan 0.000 0.428 87 R N 2.680 123.150 120.500 -0.050 0.000 2.583 87 R HA 0.120 4.459 4.340 -0.001 0.000 0.274 87 R C 1.480 177.803 176.300 0.037 0.000 0.998 87 R CA 0.701 56.800 56.100 -0.001 0.000 1.081 87 R CB 0.750 31.080 30.300 0.050 0.000 0.940 87 R HN 0.939 nan 8.270 nan 0.000 0.413 88 A N 3.741 126.557 122.820 -0.007 0.000 1.948 88 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 88 A C 1.377 178.950 177.584 -0.018 0.000 1.177 88 A CA 2.004 54.025 52.037 -0.026 0.000 0.636 88 A CB -0.401 18.573 19.000 -0.044 0.000 0.815 88 A HN 0.945 nan 8.150 nan 0.000 0.449 89 D N -2.737 117.661 120.400 -0.003 0.000 2.363 89 D HA -0.108 4.531 4.640 -0.001 0.000 0.220 89 D C 0.962 177.137 176.300 -0.209 0.000 0.994 89 D CA 0.320 54.256 54.000 -0.106 0.000 0.890 89 D CB -0.464 40.258 40.800 -0.130 0.000 0.906 89 D HN 0.717 nan 8.370 nan 0.000 0.530 90 W N 1.073 122.306 121.300 -0.113 0.000 3.132 90 W HA 0.291 4.950 4.660 -0.001 0.000 0.364 90 W C 0.633 177.082 176.519 -0.117 0.000 1.129 90 W CA -0.719 56.551 57.345 -0.126 0.000 1.815 90 W CB 0.510 29.877 29.460 -0.156 0.000 1.099 90 W HN -0.329 nan 8.180 nan 0.000 0.605 91 R N 0.025 120.556 120.500 0.053 0.000 2.615 91 R HA 0.406 4.745 4.340 -0.001 0.000 0.270 91 R C 1.309 177.597 176.300 -0.020 0.000 1.081 91 R CA 0.803 56.902 56.100 -0.001 0.000 1.154 91 R CB 0.314 30.588 30.300 -0.044 0.000 1.063 91 R HN 0.157 nan 8.270 nan 0.000 0.519 92 G N 0.666 109.448 108.800 -0.029 0.000 2.143 92 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.248 92 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.248 92 G C 0.368 175.263 174.900 -0.009 0.000 0.991 92 G CA 0.300 45.381 45.100 -0.031 0.000 0.689 92 G HN 0.639 nan 8.290 nan 0.000 0.522 93 Q N -0.968 118.846 119.800 0.023 0.000 2.155 93 Q HA 0.360 4.699 4.340 -0.001 0.000 0.220 93 Q C 1.276 177.310 176.000 0.057 0.000 0.819 93 Q CA -0.352 55.488 55.803 0.061 0.000 1.032 93 Q CB 0.517 29.340 28.738 0.143 0.000 1.151 93 Q HN 0.537 nan 8.270 nan 0.000 0.487 94 R N -0.216 120.292 120.500 0.014 0.000 3.875 94 R HA -0.218 4.121 4.340 -0.001 0.000 0.321 94 R C 0.784 177.081 176.300 -0.006 0.000 1.196 94 R CA 0.355 56.453 56.100 -0.003 0.000 0.868 94 R CB -2.225 28.081 30.300 0.010 0.000 1.333 94 R HN 0.334 nan 8.270 nan 0.000 0.522 95 L N -0.421 120.792 121.223 -0.016 0.000 2.131 95 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 95 L C 2.467 179.292 176.870 -0.075 0.000 1.092 95 L CA 1.565 56.366 54.840 -0.065 0.000 0.759 95 L CB -0.373 41.606 42.059 -0.132 0.000 0.903 95 L HN 0.242 nan 8.230 nan 0.000 0.435 96 V N -1.167 118.697 119.914 -0.082 0.000 2.490 96 V HA -0.295 3.824 4.120 -0.001 0.000 0.250 96 V C 2.667 178.715 176.094 -0.077 0.000 1.061 96 V CA 2.116 64.355 62.300 -0.102 0.000 1.064 96 V CB 0.245 31.975 31.823 -0.154 0.000 0.670 96 V HN 0.522 nan 8.190 nan 0.000 0.461 97 S N -0.344 115.324 115.700 -0.054 0.000 2.382 97 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 97 S C 2.118 176.720 174.600 0.004 0.000 1.027 97 S CA 1.677 59.864 58.200 -0.021 0.000 0.991 97 S CB -0.393 62.802 63.200 -0.008 0.000 0.823 97 S HN 0.821 nan 8.310 nan 0.000 0.469 98 A N 1.369 124.189 122.820 0.000 0.000 1.930 98 A HA 0.116 4.436 4.320 -0.001 0.000 0.217 98 A C 2.197 179.783 177.584 0.003 0.000 1.175 98 A CA 1.219 53.264 52.037 0.014 0.000 0.627 98 A CB -0.725 18.287 19.000 0.020 0.000 0.815 98 A HN 0.572 nan 8.150 nan 0.000 0.443 99 L N -0.657 120.550 121.223 -0.027 0.000 2.017 99 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 99 L C 2.499 179.372 176.870 0.004 0.000 1.073 99 L CA 1.225 56.043 54.840 -0.035 0.000 0.745 99 L CB -0.541 41.477 42.059 -0.068 0.000 0.894 99 L HN 0.374 nan 8.230 nan 0.000 0.432 100 L N -0.894 120.343 121.223 0.025 0.000 2.156 100 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 100 L C 2.155 179.094 176.870 0.115 0.000 1.095 100 L CA 0.603 55.498 54.840 0.092 0.000 0.770 100 L CB -0.598 41.530 42.059 0.115 0.000 0.914 100 L HN 0.240 nan 8.230 nan 0.000 0.439 101 D N 0.631 121.079 120.400 0.080 0.000 2.123 101 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 101 D C 2.225 178.570 176.300 0.075 0.000 0.992 101 D CA 1.640 55.686 54.000 0.078 0.000 0.833 101 D CB 0.040 40.875 40.800 0.058 0.000 0.954 101 D HN 0.316 nan 8.370 nan 0.000 0.455 102 A N 0.428 123.285 122.820 0.061 0.000 1.873 102 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 102 A C 2.561 180.189 177.584 0.072 0.000 1.186 102 A CA 1.115 53.187 52.037 0.058 0.000 0.616 102 A CB -0.810 18.215 19.000 0.042 0.000 0.823 102 A HN 0.136 nan 8.150 nan 0.000 0.442 103 V N 0.230 120.191 119.914 0.078 0.000 2.332 103 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 103 V C 2.441 178.624 176.094 0.150 0.000 1.055 103 V CA 2.468 64.831 62.300 0.105 0.000 1.038 103 V CB -0.770 31.119 31.823 0.111 0.000 0.651 103 V HN 0.660 nan 8.190 nan 0.000 0.450 104 E N -0.669 119.629 120.200 0.163 0.000 2.150 104 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 104 E C 2.264 178.916 176.600 0.088 0.000 0.985 104 E CA 1.099 57.584 56.400 0.141 0.000 0.814 104 E CB -0.111 29.679 29.700 0.150 0.000 0.752 104 E HN 0.661 nan 8.360 nan 0.000 0.466 105 Q N 0.838 120.685 119.800 0.079 0.000 2.084 105 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 105 Q C 2.194 178.228 176.000 0.056 0.000 0.978 105 Q CA 1.366 57.202 55.803 0.056 0.000 0.844 105 Q CB 0.127 28.896 28.738 0.051 0.000 0.898 105 Q HN 0.149 nan 8.270 nan 0.000 0.426 106 V N 0.950 120.912 119.914 0.081 0.000 2.295 106 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 106 V C 2.411 178.576 176.094 0.118 0.000 1.049 106 V CA 2.047 64.402 62.300 0.091 0.000 1.024 106 V CB -0.507 31.403 31.823 0.145 0.000 0.648 106 V HN 0.435 nan 8.190 nan 0.000 0.447 107 M N -0.866 118.844 119.600 0.185 0.000 2.117 107 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 107 M C 2.394 178.750 176.300 0.093 0.000 1.065 107 M CA 1.863 57.308 55.300 0.242 0.000 1.114 107 M CB -0.380 32.317 32.600 0.161 0.000 1.361 107 M HN 0.176 nan 8.290 nan 0.000 0.408 108 R N -0.648 119.874 120.500 0.036 0.000 2.115 108 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 108 R C 2.183 178.469 176.300 -0.024 0.000 1.111 108 R CA 1.279 57.379 56.100 0.000 0.000 0.976 108 R CB -0.576 29.722 30.300 -0.002 0.000 0.870 108 R HN 0.473 nan 8.270 nan 0.000 0.445 109 G N -0.517 108.260 108.800 -0.037 0.000 2.683 109 G HA2 0.044 4.003 3.960 -0.001 0.000 0.213 109 G HA3 0.044 4.003 3.960 -0.001 0.000 0.213 109 G C 1.024 175.834 174.900 -0.150 0.000 1.142 109 G CA 0.568 45.625 45.100 -0.070 0.000 0.793 109 G HN 0.371 nan 8.290 nan 0.000 0.534 110 A N -1.457 121.202 122.820 -0.268 0.000 2.377 110 A HA 0.643 4.963 4.320 -0.001 0.000 0.209 110 A C -0.086 177.073 177.584 -0.708 0.000 1.359 110 A CA -0.110 51.597 52.037 -0.549 0.000 1.026 110 A CB 0.610 19.107 19.000 -0.840 0.000 1.224 110 A HN 0.138 nan 8.150 nan 0.000 0.528 111 Y N -0.658 119.641 120.300 -0.001 0.000 2.633 111 Y HA 0.482 5.031 4.550 -0.001 0.000 0.339 111 Y C 1.251 177.141 175.900 -0.017 0.000 1.045 111 Y CA -0.803 57.295 58.100 -0.004 0.000 1.098 111 Y CB 1.113 39.574 38.460 0.002 0.000 1.296 111 Y HN 0.066 nan 8.280 nan 0.000 0.494 112 Q N 0.735 120.642 119.800 0.178 0.000 2.302 112 Q HA 0.198 4.538 4.340 -0.001 0.000 0.202 112 Q C -0.589 175.432 176.000 0.035 0.000 0.936 112 Q CA 0.649 56.496 55.803 0.074 0.000 0.886 112 Q CB 0.693 29.467 28.738 0.060 0.000 0.986 112 Q HN 0.584 nan 8.270 nan 0.000 0.487 113 L N -4.653 116.598 121.223 0.047 0.000 2.653 113 L HA 0.781 5.120 4.340 -0.001 0.000 0.257 113 L C -0.844 176.005 176.870 -0.034 0.000 0.969 113 L CA -1.245 53.576 54.840 -0.031 0.000 0.869 113 L CB 1.342 43.367 42.059 -0.057 0.000 1.439 113 L HN -0.112 nan 8.230 nan 0.000 0.414 114 G N 0.402 109.125 108.800 -0.127 0.000 2.462 114 G HA2 0.882 4.841 3.960 -0.001 0.000 0.319 114 G HA3 0.882 4.841 3.960 -0.001 0.000 0.319 114 G C -0.964 173.992 174.900 0.093 0.000 1.171 114 G CA -0.156 44.917 45.100 -0.045 0.000 0.920 114 G HN 1.255 nan 8.290 nan 0.000 0.499 115 A N -0.393 122.567 122.820 0.233 0.000 2.610 115 A HA 0.871 5.190 4.320 -0.001 0.000 0.291 115 A C -1.261 176.156 177.584 -0.278 0.000 1.086 115 A CA -0.382 51.796 52.037 0.236 0.000 0.677 115 A CB 1.584 20.770 19.000 0.310 0.000 1.278 115 A HN 2.122 nan 8.150 nan 0.000 0.414 116 L N -2.433 118.588 121.223 -0.336 0.000 3.020 116 L HA 0.879 5.218 4.340 -0.001 0.000 0.273 116 L C -0.510 176.253 176.870 -0.179 0.000 1.018 116 L CA -0.320 54.092 54.840 -0.714 0.000 0.950 116 L CB 1.390 42.986 42.059 -0.772 0.000 1.510 116 L HN 1.018 nan 8.230 nan 0.000 0.404 117 S N 0.420 116.086 115.700 -0.058 0.000 2.669 117 S HA 0.691 5.160 4.470 -0.001 0.000 0.315 117 S C -0.664 173.974 174.600 0.064 0.000 1.106 117 S CA -0.158 58.109 58.200 0.110 0.000 1.107 117 S CB 0.711 64.070 63.200 0.264 0.000 0.990 117 S HN 1.008 nan 8.310 nan 0.000 0.471 118 S N 3.868 119.616 115.700 0.080 0.000 2.537 118 S HA 0.522 4.991 4.470 -0.001 0.000 0.275 118 S C 0.392 175.069 174.600 0.129 0.000 1.272 118 S CA -0.562 57.680 58.200 0.070 0.000 1.050 118 S CB 0.506 63.677 63.200 -0.048 0.000 0.961 118 S HN 0.978 nan 8.310 nan 0.000 0.496 119 S N 4.095 119.881 115.700 0.144 0.000 2.572 119 S HA 0.368 4.838 4.470 -0.001 0.000 0.279 119 S C 1.459 176.107 174.600 0.080 0.000 1.341 119 S CA -0.252 58.028 58.200 0.133 0.000 1.043 119 S CB 0.880 64.171 63.200 0.152 0.000 0.887 119 S HN 1.027 nan 8.310 nan 0.000 0.516 120 A N 2.800 125.664 122.820 0.074 0.000 1.978 120 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 120 A C 2.316 179.906 177.584 0.010 0.000 1.170 120 A CA 1.539 53.610 52.037 0.057 0.000 0.636 120 A CB -0.846 18.189 19.000 0.059 0.000 0.810 120 A HN 1.004 nan 8.150 nan 0.000 0.448 121 R N -0.797 119.695 120.500 -0.014 0.000 2.285 121 R HA 0.166 4.506 4.340 -0.001 0.000 0.213 121 R C 1.514 177.746 176.300 -0.113 0.000 1.068 121 R CA 1.218 57.285 56.100 -0.055 0.000 1.004 121 R CB -0.348 29.914 30.300 -0.064 0.000 0.873 121 R HN 0.330 nan 8.270 nan 0.000 0.467 122 A N 0.970 123.710 122.820 -0.134 0.000 2.303 122 A HA 0.219 4.538 4.320 -0.001 0.000 0.217 122 A C 1.764 179.140 177.584 -0.346 0.000 1.205 122 A CA -0.381 51.484 52.037 -0.288 0.000 0.875 122 A CB 0.019 18.849 19.000 -0.283 0.000 0.910 122 A HN 0.226 nan 8.150 nan 0.000 0.501 123 R N 0.297 120.682 120.500 -0.191 0.000 2.081 123 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 123 R C 2.168 178.358 176.300 -0.183 0.000 1.131 123 R CA 1.729 57.682 56.100 -0.244 0.000 0.960 123 R CB -0.251 30.064 30.300 0.025 0.000 0.856 123 R HN 0.497 nan 8.270 nan 0.000 0.436 124 R N 0.508 120.943 120.500 -0.107 0.000 2.081 124 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 124 R C 2.374 178.602 176.300 -0.120 0.000 1.131 124 R CA 1.312 57.374 56.100 -0.062 0.000 0.960 124 R CB -0.625 29.642 30.300 -0.054 0.000 0.856 124 R HN 0.138 nan 8.270 nan 0.000 0.436 125 L N 0.078 121.150 121.223 -0.252 0.000 1.989 125 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 125 L C 1.902 178.573 176.870 -0.332 0.000 1.071 125 L CA 1.804 56.442 54.840 -0.336 0.000 0.749 125 L CB -0.559 41.180 42.059 -0.532 0.000 0.890 125 L HN 0.061 nan 8.230 nan 0.000 0.431 126 Y N 0.109 120.206 120.300 -0.338 0.000 2.181 126 Y HA -0.121 4.429 4.550 -0.001 0.000 0.288 126 Y C 2.639 178.536 175.900 -0.005 0.000 1.146 126 Y CA 1.213 59.072 58.100 -0.403 0.000 1.164 126 Y CB -1.391 36.533 38.460 -0.893 0.000 0.982 126 Y HN 0.333 nan 8.280 nan 0.000 0.515 127 A N -0.029 122.880 122.820 0.148 0.000 1.908 127 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 127 A C 2.481 180.184 177.584 0.199 0.000 1.181 127 A CA 2.266 54.469 52.037 0.276 0.000 0.627 127 A CB -1.238 17.919 19.000 0.263 0.000 0.818 127 A HN 0.506 nan 8.150 nan 0.000 0.445 128 S N -0.181 115.585 115.700 0.111 0.000 2.419 128 S HA -0.161 4.308 4.470 -0.001 0.000 0.235 128 S C 1.675 176.348 174.600 0.121 0.000 1.019 128 S CA 1.298 59.550 58.200 0.086 0.000 0.982 128 S CB -0.408 62.810 63.200 0.029 0.000 0.789 128 S HN 0.633 nan 8.310 nan 0.000 0.490 129 R N 0.562 121.180 120.500 0.197 0.000 2.317 129 R HA 0.312 4.651 4.340 -0.001 0.000 0.208 129 R C 1.411 177.867 176.300 0.260 0.000 0.914 129 R CA 0.407 56.656 56.100 0.248 0.000 1.060 129 R CB 0.061 30.572 30.300 0.350 0.000 1.015 129 R HN 0.599 nan 8.270 nan 0.000 0.498 130 G N 0.055 109.002 108.800 0.244 0.000 2.179 130 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.220 130 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.220 130 G C -0.415 174.568 174.900 0.138 0.000 0.990 130 G CA -0.589 44.593 45.100 0.137 0.000 0.646 130 G HN 0.183 nan 8.290 nan 0.000 0.517 131 W N 0.587 121.982 121.300 0.158 0.000 2.202 131 W HA 0.682 5.341 4.660 -0.001 0.000 0.332 131 W C 0.808 177.501 176.519 0.289 0.000 1.263 131 W CA -0.472 57.004 57.345 0.218 0.000 1.223 131 W CB 0.534 30.144 29.460 0.250 0.000 1.128 131 W HN 0.092 nan 8.180 nan 0.000 0.573 132 L N 5.383 126.856 121.223 0.416 0.000 2.322 132 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 132 L C -2.044 174.755 176.870 -0.119 0.000 1.014 132 L CA -2.398 52.536 54.840 0.156 0.000 0.815 132 L CB 1.451 43.531 42.059 0.035 0.000 1.247 132 L HN 0.069 nan 8.230 nan 0.000 0.421 133 P HA -0.041 nan 4.420 nan 0.000 0.280 133 P C -0.896 175.955 177.300 -0.748 0.000 1.244 133 P CA -0.380 62.057 63.100 -1.105 0.000 0.784 133 P CB 0.917 32.035 31.700 -0.971 0.000 0.913 134 W N 4.829 125.715 121.300 -0.689 0.000 2.266 134 W HA 0.071 4.729 4.660 -0.002 0.000 0.317 134 W C 0.352 176.590 176.519 -0.468 0.000 1.310 134 W CA 0.218 57.287 57.345 -0.460 0.000 1.207 134 W CB 0.598 29.866 29.460 -0.319 0.000 1.199 134 W HN 0.584 nan 8.180 nan 0.000 0.544 135 H N 2.863 121.604 119.070 -0.548 0.000 2.729 135 H HA 0.126 4.681 4.556 -0.001 0.000 0.263 135 H C 1.232 176.451 175.328 -0.182 0.000 0.961 135 H CA 0.438 56.311 56.048 -0.292 0.000 1.217 135 H CB 0.216 29.806 29.762 -0.286 0.000 1.447 135 H HN 0.389 nan 8.280 nan 0.000 0.496 136 G N 2.694 111.395 108.800 -0.165 0.000 2.616 136 G HA2 0.220 4.179 3.960 -0.001 0.000 0.268 136 G HA3 0.220 4.179 3.960 -0.001 0.000 0.268 136 G C -2.210 172.873 174.900 0.304 0.000 1.213 136 G CA -0.975 44.207 45.100 0.137 0.000 0.926 136 G HN -0.016 nan 8.290 nan 0.000 0.523 137 P HA 0.161 nan 4.420 nan 0.000 0.271 137 P C 0.130 177.539 177.300 0.182 0.000 1.216 137 P CA 0.062 63.265 63.100 0.171 0.000 0.771 137 P CB 0.884 32.659 31.700 0.126 0.000 0.864 138 T N 0.161 114.773 114.554 0.097 0.000 2.928 138 T HA 0.602 4.951 4.350 -0.001 0.000 0.284 138 T C 0.081 174.919 174.700 0.229 0.000 1.008 138 T CA -0.524 61.624 62.100 0.081 0.000 1.057 138 T CB 0.783 69.490 68.868 -0.269 0.000 1.018 138 T HN 0.336 nan 8.240 nan 0.000 0.493 139 S N 0.089 116.002 115.700 0.356 0.000 2.685 139 S HA 0.783 5.252 4.470 -0.001 0.000 0.282 139 S C -1.342 173.409 174.600 0.252 0.000 1.159 139 S CA -0.774 57.589 58.200 0.271 0.000 0.833 139 S CB 1.909 65.200 63.200 0.153 0.000 1.151 139 S HN 0.998 nan 8.310 nan 0.000 0.485 140 V N 1.891 121.873 119.914 0.114 0.000 2.789 140 V HA 0.653 4.773 4.120 -0.001 0.000 0.311 140 V C -1.580 174.521 176.094 0.011 0.000 1.073 140 V CA -0.853 61.442 62.300 -0.008 0.000 0.921 140 V CB 1.758 33.583 31.823 0.004 0.000 1.009 140 V HN 0.735 nan 8.190 nan 0.000 0.426 141 L N 7.115 128.326 121.223 -0.021 0.000 2.375 141 L HA 0.738 5.077 4.340 -0.001 0.000 0.276 141 L C 0.572 177.405 176.870 -0.062 0.000 1.162 141 L CA 0.329 55.145 54.840 -0.039 0.000 0.991 141 L CB -0.134 41.897 42.059 -0.046 0.000 1.315 141 L HN 0.874 nan 8.230 nan 0.000 0.431 142 A N 5.892 128.617 122.820 -0.159 0.000 2.296 142 A HA 0.537 4.857 4.320 -0.001 0.000 0.264 142 A C -1.441 175.811 177.584 -0.553 0.000 1.097 142 A CA -0.935 50.786 52.037 -0.526 0.000 0.811 142 A CB -0.212 18.477 19.000 -0.519 0.000 1.072 142 A HN 0.681 nan 8.150 nan 0.000 0.495 143 P HA -0.096 nan 4.420 nan 0.000 0.221 143 P C 1.191 178.308 177.300 -0.304 0.000 1.145 143 P CA 1.976 64.782 63.100 -0.489 0.000 0.795 143 P CB 0.063 31.453 31.700 -0.517 0.000 0.775 144 T N -5.443 108.931 114.554 -0.300 0.000 3.081 144 T HA 0.481 4.830 4.350 -0.001 0.000 0.250 144 T C 0.916 175.531 174.700 -0.141 0.000 1.100 144 T CA 0.233 62.221 62.100 -0.186 0.000 1.038 144 T CB -0.090 68.678 68.868 -0.166 0.000 0.962 144 T HN 0.251 nan 8.240 nan 0.000 0.516 145 G N 1.428 110.134 108.800 -0.156 0.000 2.353 145 G HA2 0.215 4.175 3.960 -0.001 0.000 0.615 145 G HA3 0.215 4.175 3.960 -0.001 0.000 0.615 145 G C -3.236 171.612 174.900 -0.087 0.000 1.280 145 G CA -1.205 43.833 45.100 -0.102 0.000 1.000 145 G HN 0.136 nan 8.290 nan 0.000 0.516 146 P HA 0.415 nan 4.420 nan 0.000 0.264 146 P C -0.332 176.964 177.300 -0.007 0.000 1.193 146 P CA -0.038 63.050 63.100 -0.019 0.000 0.763 146 P CB 1.115 32.814 31.700 -0.001 0.000 0.810 147 V N 4.949 124.873 119.914 0.017 0.000 2.638 147 V HA 0.335 4.454 4.120 -0.001 0.000 0.306 147 V C 0.364 176.506 176.094 0.081 0.000 1.052 147 V CA -0.938 61.383 62.300 0.035 0.000 0.885 147 V CB 2.094 33.933 31.823 0.027 0.000 0.999 147 V HN 0.446 nan 8.190 nan 0.000 0.424 148 R N 2.118 122.667 120.500 0.082 0.000 2.694 148 R HA 0.314 4.653 4.340 -0.001 0.000 0.268 148 R C 0.377 176.758 176.300 0.136 0.000 1.061 148 R CA 0.125 56.290 56.100 0.109 0.000 1.133 148 R CB 0.777 31.127 30.300 0.083 0.000 1.020 148 R HN 0.887 nan 8.270 nan 0.000 0.475 149 T N -0.914 113.746 114.554 0.176 0.000 3.427 149 T HA 0.221 4.570 4.350 -0.001 0.000 0.306 149 T C -1.593 173.182 174.700 0.124 0.000 1.733 149 T CA -1.369 60.850 62.100 0.199 0.000 1.599 149 T CB 1.157 70.257 68.868 0.387 0.000 0.964 149 T HN 0.332 nan 8.240 nan 0.000 0.701 150 P HA -0.088 nan 4.420 nan 0.000 0.218 150 P C 0.658 177.988 177.300 0.050 0.000 1.149 150 P CA 1.006 64.142 63.100 0.059 0.000 0.817 150 P CB 0.270 32.003 31.700 0.055 0.000 0.785 151 D N 0.212 120.653 120.400 0.067 0.000 2.263 151 D HA -0.117 4.522 4.640 -0.001 0.000 0.208 151 D C 1.287 177.618 176.300 0.051 0.000 0.971 151 D CA 1.020 55.057 54.000 0.062 0.000 0.867 151 D CB -0.474 40.371 40.800 0.075 0.000 0.929 151 D HN 0.284 nan 8.370 nan 0.000 0.492 152 D N 0.494 120.917 120.400 0.038 0.000 2.349 152 D HA -0.015 4.624 4.640 -0.001 0.000 0.214 152 D C -0.035 176.186 176.300 -0.131 0.000 1.063 152 D CA 0.028 54.008 54.000 -0.033 0.000 0.847 152 D CB 0.260 41.031 40.800 -0.048 0.000 0.933 152 D HN 0.127 nan 8.370 nan 0.000 0.513 153 D N 0.330 120.682 120.400 -0.081 0.000 2.455 153 D HA 0.212 4.852 4.640 -0.001 0.000 0.241 153 D C 1.672 177.948 176.300 -0.040 0.000 1.138 153 D CA 0.921 54.879 54.000 -0.071 0.000 0.877 153 D CB 1.187 41.982 40.800 -0.009 0.000 1.187 153 D HN 0.253 nan 8.370 nan 0.000 0.451 154 G N 1.797 110.565 108.800 -0.053 0.000 2.195 154 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.246 154 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.246 154 G C 0.978 175.878 174.900 0.000 0.000 0.984 154 G CA 0.863 45.947 45.100 -0.026 0.000 0.633 154 G HN 0.639 nan 8.290 nan 0.000 0.525 155 T N -2.387 112.158 114.554 -0.014 0.000 2.985 155 T HA 0.553 4.903 4.350 -0.001 0.000 0.254 155 T C 0.822 175.588 174.700 0.110 0.000 1.021 155 T CA 0.658 62.815 62.100 0.094 0.000 0.957 155 T CB 0.754 69.666 68.868 0.073 0.000 1.047 155 T HN 0.637 nan 8.240 nan 0.000 0.511 156 V N 2.456 122.307 119.914 -0.105 0.000 2.546 156 V HA 0.528 4.647 4.120 -0.001 0.000 0.284 156 V C -0.708 175.331 176.094 -0.092 0.000 1.050 156 V CA -0.554 61.676 62.300 -0.116 0.000 0.981 156 V CB 0.399 31.938 31.823 -0.474 0.000 0.990 156 V HN 0.354 nan 8.190 nan 0.000 0.474 157 F N 3.372 123.314 119.950 -0.012 0.000 2.563 157 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 157 F C 0.013 175.977 175.800 0.274 0.000 1.076 157 F CA -0.738 57.334 58.000 0.120 0.000 0.921 157 F CB 2.247 41.276 39.000 0.049 0.000 1.209 157 F HN 0.381 nan 8.300 nan 0.000 0.462 158 V N 1.162 121.353 119.914 0.461 0.000 3.001 158 V HA 0.791 4.910 4.120 -0.001 0.000 0.314 158 V C -1.716 174.395 176.094 0.027 0.000 1.099 158 V CA -1.043 61.431 62.300 0.289 0.000 0.989 158 V CB 2.068 34.012 31.823 0.202 0.000 1.040 158 V HN 0.639 nan 8.190 nan 0.000 0.434 159 L N 4.262 125.235 121.223 -0.416 0.000 2.401 159 L HA 0.743 5.083 4.340 -0.001 0.000 0.263 159 L C -2.721 173.929 176.870 -0.366 0.000 1.004 159 L CA -1.798 52.606 54.840 -0.727 0.000 0.881 159 L CB 1.591 42.635 42.059 -1.692 0.000 1.219 159 L HN 0.553 nan 8.230 nan 0.000 0.441 160 P HA 0.178 nan 4.420 nan 0.000 0.271 160 P C 0.069 177.293 177.300 -0.126 0.000 1.216 160 P CA -0.140 62.882 63.100 -0.130 0.000 0.771 160 P CB 1.026 32.674 31.700 -0.087 0.000 0.864 161 I N 2.350 122.870 120.570 -0.083 0.000 3.578 161 I HA 0.048 4.217 4.170 -0.001 0.000 0.238 161 I C 1.026 177.121 176.117 -0.036 0.000 1.080 161 I CA 1.212 62.477 61.300 -0.059 0.000 1.538 161 I CB -1.121 36.862 38.000 -0.028 0.000 1.477 161 I HN 0.309 nan 8.210 nan 0.000 0.464 162 D N 1.461 121.849 120.400 -0.020 0.000 2.593 162 D HA 0.274 4.913 4.640 -0.001 0.000 0.241 162 D C -0.120 176.178 176.300 -0.002 0.000 1.257 162 D CA -0.086 53.908 54.000 -0.009 0.000 0.828 162 D CB -0.066 40.733 40.800 -0.002 0.000 1.049 162 D HN 0.179 nan 8.370 nan 0.000 0.490 163 I N -3.380 117.182 120.570 -0.012 0.000 2.722 163 I HA 0.563 4.733 4.170 -0.001 0.000 0.295 163 I C -0.610 175.496 176.117 -0.018 0.000 1.161 163 I CA -2.199 59.098 61.300 -0.004 0.000 1.032 163 I CB 1.352 39.346 38.000 -0.009 0.000 1.244 163 I HN -0.216 nan 8.210 nan 0.000 0.421 164 S N 4.799 120.503 115.700 0.007 0.000 2.537 164 S HA 0.826 5.296 4.470 -0.001 0.000 0.275 164 S C -0.323 174.280 174.600 0.004 0.000 1.272 164 S CA -0.456 57.747 58.200 0.005 0.000 1.050 164 S CB 0.318 63.535 63.200 0.027 0.000 0.961 164 S HN 0.521 nan 8.310 nan 0.000 0.496 165 L N 2.801 124.009 121.223 -0.025 0.000 2.346 165 L HA 0.483 4.822 4.340 -0.001 0.000 0.274 165 L C -0.421 176.467 176.870 0.029 0.000 1.007 165 L CA -0.974 53.840 54.840 -0.044 0.000 0.818 165 L CB 1.628 43.617 42.059 -0.118 0.000 1.284 165 L HN 0.487 nan 8.230 nan 0.000 0.424 166 D N 0.877 121.397 120.400 0.200 0.000 2.411 166 D HA 0.061 4.701 4.640 -0.001 0.000 0.225 166 D C 1.011 177.239 176.300 -0.120 0.000 1.156 166 D CA -0.339 53.717 54.000 0.093 0.000 0.874 166 D CB 1.267 42.181 40.800 0.190 0.000 1.034 166 D HN 0.618 nan 8.370 nan 0.000 0.502 167 T N 0.060 114.336 114.554 -0.464 0.000 3.215 167 T HA 0.030 4.379 4.350 -0.001 0.000 0.254 167 T C 1.051 175.046 174.700 -1.174 0.000 1.149 167 T CA -0.062 61.268 62.100 -1.283 0.000 1.042 167 T CB -0.040 68.274 68.868 -0.923 0.000 0.966 167 T HN 0.124 nan 8.240 nan 0.000 0.534 168 S N 0.510 115.922 115.700 -0.482 0.000 2.554 168 S HA 0.629 5.098 4.470 -0.001 0.000 0.226 168 S C 1.082 175.661 174.600 -0.034 0.000 0.980 168 S CA -0.336 57.722 58.200 -0.237 0.000 0.939 168 S CB 0.175 63.303 63.200 -0.122 0.000 0.832 168 S HN 0.822 nan 8.310 nan 0.000 0.486 169 A N 1.706 124.579 122.820 0.089 0.000 2.259 169 A HA 0.450 4.769 4.320 -0.001 0.000 0.278 169 A C 0.316 178.187 177.584 0.477 0.000 1.107 169 A CA -0.471 51.722 52.037 0.260 0.000 0.828 169 A CB 0.299 19.484 19.000 0.308 0.000 1.111 169 A HN 0.381 nan 8.150 nan 0.000 0.498 170 E N -1.135 119.260 120.200 0.326 0.000 2.392 170 E HA 0.371 4.721 4.350 -0.001 0.000 0.259 170 E C -1.348 175.457 176.600 0.341 0.000 1.108 170 E CA -0.231 56.359 56.400 0.318 0.000 0.916 170 E CB 0.829 30.627 29.700 0.164 0.000 0.989 170 E HN 0.354 nan 8.360 nan 0.000 0.432 171 L N 2.396 123.714 121.223 0.158 0.000 2.470 171 L HA 0.408 4.748 4.340 -0.001 0.000 0.268 171 L C -1.389 175.559 176.870 0.129 0.000 0.964 171 L CA -0.226 54.577 54.840 -0.063 0.000 0.839 171 L CB 1.780 43.330 42.059 -0.849 0.000 1.276 171 L HN 0.600 nan 8.230 nan 0.000 0.403 172 M N 6.136 125.806 119.600 0.117 0.000 2.142 172 M HA 0.517 4.996 4.480 -0.001 0.000 0.299 172 M C -0.636 175.619 176.300 -0.075 0.000 0.960 172 M CA -0.549 54.812 55.300 0.101 0.000 0.920 172 M CB 0.993 33.625 32.600 0.052 0.000 1.541 172 M HN 0.868 nan 8.290 nan 0.000 0.429 173 C N 1.997 121.088 119.300 -0.349 0.000 2.480 173 C HA 0.787 5.246 4.460 -0.001 0.000 0.358 173 C C 0.094 174.827 174.990 -0.428 0.000 1.309 173 C CA -0.638 57.968 59.018 -0.687 0.000 2.465 173 C CB 0.324 27.089 27.740 -1.625 0.000 2.379 173 C HN 0.856 nan 8.230 nan 0.000 0.642 174 D N -0.195 119.967 120.400 -0.397 0.000 2.387 174 D HA 0.192 4.831 4.640 -0.001 0.000 0.251 174 D C -0.290 175.895 176.300 -0.192 0.000 1.141 174 D CA -0.786 53.083 54.000 -0.218 0.000 0.987 174 D CB 0.330 41.028 40.800 -0.171 0.000 1.116 174 D HN 0.905 nan 8.370 nan 0.000 0.491 175 W N 1.214 122.359 121.300 -0.259 0.000 2.202 175 W HA 0.306 4.966 4.660 -0.001 0.000 0.332 175 W C -0.084 176.300 176.519 -0.226 0.000 1.263 175 W CA -0.389 56.819 57.345 -0.228 0.000 1.223 175 W CB 0.718 30.088 29.460 -0.151 0.000 1.128 175 W HN 0.641 nan 8.180 nan 0.000 0.573 176 R N 3.185 123.008 120.500 -1.129 0.000 2.741 176 R HA 0.692 5.032 4.340 -0.001 0.000 0.274 176 R C -1.535 174.089 176.300 -1.127 0.000 1.029 176 R CA -0.988 54.550 56.100 -0.937 0.000 0.880 176 R CB 0.459 30.396 30.300 -0.605 0.000 1.264 176 R HN 0.399 nan 8.270 nan 0.000 0.465 177 A N 0.472 122.948 122.820 -0.573 0.000 2.272 177 A HA 0.736 5.055 4.320 -0.001 0.000 0.275 177 A C 0.961 178.424 177.584 -0.201 0.000 1.096 177 A CA 0.425 52.221 52.037 -0.403 0.000 0.822 177 A CB -0.238 18.642 19.000 -0.200 0.000 1.088 177 A HN 1.550 nan 8.150 nan 0.000 0.495 178 G N 0.047 108.744 108.800 -0.172 0.000 2.547 178 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.271 178 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.271 178 G C -0.358 174.505 174.900 -0.060 0.000 1.209 178 G CA 0.243 45.287 45.100 -0.094 0.000 0.959 178 G HN 0.902 nan 8.290 nan 0.000 0.563 179 D N 1.476 121.899 120.400 0.040 0.000 2.371 179 D HA 0.297 4.936 4.640 -0.001 0.000 0.256 179 D C 1.905 178.144 176.300 -0.101 0.000 1.193 179 D CA 0.542 54.554 54.000 0.020 0.000 0.881 179 D CB 1.439 42.283 40.800 0.072 0.000 1.143 179 D HN 0.852 nan 8.370 nan 0.000 0.473 180 V N 0.911 120.716 119.914 -0.182 0.000 2.667 180 V HA 0.019 4.138 4.120 -0.001 0.000 0.252 180 V C 0.652 176.433 176.094 -0.521 0.000 1.065 180 V CA 0.490 62.529 62.300 -0.435 0.000 1.083 180 V CB -0.582 30.986 31.823 -0.425 0.000 0.692 180 V HN 0.349 nan 8.190 nan 0.000 0.468 181 W N 0.000 121.217 121.300 -0.138 0.000 2.388 181 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 181 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 181 W CB 0.000 29.481 29.460 0.036 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535