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 2rfm_1_B DATA FIRST_RESID 6 DATA SEQUENCE EIVEKIKDEK SINQNLDFLR NYRDSYNRTP LMVACMLGME NAIDKLVENF DATA SEQUENCE DKLEDKDIEG STALIWAVKN NRLGIAEKLL SKGSNVNTKD FSGKTPLMWS DATA SEQUENCE IIFGYSEMSY FLLEHGANVN DRNLEGETPL IVASKYGRSE IVKKLLELGA DATA SEQUENCE DISARDLTGL TAEASARIFG RQEVIKIFTE VRRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.539 176.600 -0.102 0.000 1.382 6 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 6 E CB 0.000 29.727 29.700 0.045 0.000 0.812 7 I N -0.468 120.027 120.570 -0.126 0.000 3.860 7 I HA 0.197 4.367 4.170 0.001 0.000 0.319 7 I C 1.582 177.606 176.117 -0.156 0.000 1.279 7 I CA 0.031 61.214 61.300 -0.194 0.000 1.220 7 I CB 0.491 38.252 38.000 -0.397 0.000 1.027 7 I HN -0.046 nan 8.210 nan 0.000 0.428 8 V N 1.779 121.620 119.914 -0.122 0.000 2.392 8 V HA -0.284 3.836 4.120 0.001 0.000 0.249 8 V C 2.609 178.650 176.094 -0.088 0.000 1.059 8 V CA 2.490 64.732 62.300 -0.097 0.000 1.051 8 V CB -0.860 30.915 31.823 -0.080 0.000 0.658 8 V HN 0.589 nan 8.190 nan 0.000 0.455 9 E N -0.020 120.122 120.200 -0.095 0.000 2.150 9 E HA -0.213 4.137 4.350 0.001 0.000 0.193 9 E C 2.090 178.634 176.600 -0.094 0.000 0.985 9 E CA 1.015 57.361 56.400 -0.090 0.000 0.814 9 E CB 0.043 29.685 29.700 -0.097 0.000 0.752 9 E HN 0.596 nan 8.360 nan 0.000 0.466 10 K N 0.113 120.442 120.400 -0.117 0.000 2.418 10 K HA 0.035 4.356 4.320 0.001 0.000 0.195 10 K C 1.699 178.269 176.600 -0.049 0.000 1.035 10 K CA 0.695 56.919 56.287 -0.104 0.000 1.003 10 K CB 0.240 32.645 32.500 -0.157 0.000 0.793 10 K HN 0.334 nan 8.250 nan 0.000 0.494 11 I N -2.002 118.536 120.570 -0.053 0.000 4.009 11 I HA 0.111 4.281 4.170 0.001 0.000 0.331 11 I C 1.360 177.459 176.117 -0.030 0.000 1.462 11 I CA -0.388 60.896 61.300 -0.026 0.000 1.117 11 I CB 0.260 38.242 38.000 -0.030 0.000 1.091 11 I HN -0.090 nan 8.210 nan 0.000 0.410 12 K N 1.979 122.355 120.400 -0.040 0.000 2.147 12 K HA -0.048 4.273 4.320 0.001 0.000 0.205 12 K C -0.340 176.243 176.600 -0.029 0.000 1.049 12 K CA 1.378 57.642 56.287 -0.038 0.000 0.936 12 K CB -0.408 32.067 32.500 -0.043 0.000 0.722 12 K HN 0.658 nan 8.250 nan 0.000 0.446 13 D N -1.510 118.876 120.400 -0.023 0.000 2.615 13 D HA 0.106 4.746 4.640 0.001 0.000 0.267 13 D C -0.100 176.192 176.300 -0.012 0.000 1.236 13 D CA -0.918 53.071 54.000 -0.019 0.000 0.839 13 D CB 1.008 41.796 40.800 -0.020 0.000 1.380 13 D HN -0.027 nan 8.370 nan 0.000 0.433 14 E N -0.141 120.052 120.200 -0.013 0.000 2.118 14 E HA -0.244 4.106 4.350 0.001 0.000 0.195 14 E C 1.524 178.118 176.600 -0.009 0.000 0.992 14 E CA 0.979 57.372 56.400 -0.012 0.000 0.804 14 E CB 0.019 29.709 29.700 -0.017 0.000 0.741 14 E HN 0.509 nan 8.360 nan 0.000 0.458 15 K N 1.033 121.426 120.400 -0.011 0.000 2.057 15 K HA -0.138 4.182 4.320 0.001 0.000 0.207 15 K C 2.226 178.821 176.600 -0.008 0.000 1.049 15 K CA 1.621 57.902 56.287 -0.010 0.000 0.931 15 K CB 0.012 32.504 32.500 -0.013 0.000 0.714 15 K HN -0.072 nan 8.250 nan 0.000 0.440 16 S N 1.233 116.926 115.700 -0.012 0.000 2.368 16 S HA -0.078 4.393 4.470 0.001 0.000 0.224 16 S C 1.929 176.532 174.600 0.004 0.000 1.029 16 S CA 1.296 59.487 58.200 -0.015 0.000 0.988 16 S CB -0.242 62.941 63.200 -0.028 0.000 0.838 16 S HN 0.297 nan 8.310 nan 0.000 0.462 17 I N 2.159 122.741 120.570 0.020 0.000 2.226 17 I HA -0.244 3.926 4.170 0.001 0.000 0.245 17 I C 1.933 178.093 176.117 0.072 0.000 1.100 17 I CA 1.266 62.604 61.300 0.063 0.000 1.374 17 I CB -0.611 37.425 38.000 0.060 0.000 1.057 17 I HN 0.354 nan 8.210 nan 0.000 0.413 18 N N 0.257 118.977 118.700 0.034 0.000 2.244 18 N HA -0.189 4.551 4.740 0.001 0.000 0.183 18 N C 1.717 177.250 175.510 0.038 0.000 1.016 18 N CA 0.672 53.740 53.050 0.029 0.000 0.866 18 N CB -0.037 38.453 38.487 0.006 0.000 0.980 18 N HN 0.436 nan 8.380 nan 0.000 0.430 19 Q N 0.025 119.840 119.800 0.025 0.000 2.369 19 Q HA 0.074 4.415 4.340 0.001 0.000 0.206 19 Q C 0.294 176.312 176.000 0.030 0.000 0.963 19 Q CA 0.656 56.469 55.803 0.016 0.000 0.894 19 Q CB 0.294 29.028 28.738 -0.007 0.000 0.965 19 Q HN 0.375 nan 8.270 nan 0.000 0.475 20 N N -0.320 118.417 118.700 0.061 0.000 2.365 20 N HA 0.153 4.893 4.740 0.001 0.000 0.257 20 N C 0.741 176.364 175.510 0.187 0.000 1.287 20 N CA 0.069 53.174 53.050 0.091 0.000 0.882 20 N CB 0.813 39.320 38.487 0.035 0.000 1.250 20 N HN 0.174 nan 8.380 nan 0.000 0.507 21 L N 0.289 121.631 121.223 0.198 0.000 2.042 21 L HA -0.182 4.158 4.340 0.001 0.000 0.210 21 L C 1.597 178.617 176.870 0.250 0.000 1.076 21 L CA 1.351 56.379 54.840 0.314 0.000 0.749 21 L CB -0.201 42.003 42.059 0.241 0.000 0.893 21 L HN 0.002 nan 8.230 nan 0.000 0.432 22 D N -0.241 120.262 120.400 0.172 0.000 2.097 22 D HA -0.220 4.421 4.640 0.001 0.000 0.195 22 D C 1.921 178.277 176.300 0.095 0.000 0.989 22 D CA 1.249 55.321 54.000 0.120 0.000 0.827 22 D CB -0.345 40.519 40.800 0.105 0.000 0.966 22 D HN 0.234 nan 8.370 nan 0.000 0.456 23 F N 1.191 121.139 119.950 -0.002 0.000 2.134 23 F HA -0.114 4.414 4.527 0.001 0.000 0.299 23 F C 2.093 177.858 175.800 -0.058 0.000 1.097 23 F CA 1.167 59.160 58.000 -0.013 0.000 1.264 23 F CB -0.136 38.858 39.000 -0.010 0.000 1.001 23 F HN -0.122 nan 8.300 nan 0.000 0.479 24 L N -0.073 121.163 121.223 0.021 0.000 2.156 24 L HA -0.118 4.222 4.340 0.001 0.000 0.208 24 L C 2.609 179.042 176.870 -0.730 0.000 1.095 24 L CA 1.135 55.808 54.840 -0.279 0.000 0.770 24 L CB -0.656 41.304 42.059 -0.164 0.000 0.914 24 L HN 0.096 nan 8.230 nan 0.000 0.439 25 R N 0.559 120.647 120.500 -0.685 0.000 2.127 25 R HA -0.133 4.207 4.340 0.001 0.000 0.238 25 R C 0.866 176.948 176.300 -0.364 0.000 1.134 25 R CA 1.496 57.200 56.100 -0.661 0.000 0.975 25 R CB 0.091 30.334 30.300 -0.095 0.000 0.865 25 R HN 0.393 nan 8.270 nan 0.000 0.447 26 N N -0.625 117.909 118.700 -0.277 0.000 2.291 26 N HA -0.040 4.700 4.740 0.001 0.000 0.244 26 N C -1.306 174.052 175.510 -0.253 0.000 1.216 26 N CA -0.207 52.718 53.050 -0.209 0.000 0.879 26 N CB 0.640 39.038 38.487 -0.149 0.000 1.167 26 N HN 0.155 nan 8.380 nan 0.000 0.515 27 Y N 2.326 122.365 120.300 -0.434 0.000 2.402 27 Y HA 0.200 4.750 4.550 0.001 0.000 0.333 27 Y C -0.205 175.534 175.900 -0.269 0.000 1.076 27 Y CA 0.101 57.928 58.100 -0.453 0.000 1.299 27 Y CB 0.439 38.581 38.460 -0.530 0.000 1.197 27 Y HN -0.171 nan 8.280 nan 0.000 0.517 28 R N 5.179 125.149 120.500 -0.883 0.000 2.564 28 R HA 0.192 4.533 4.340 0.001 0.000 0.284 28 R C -0.976 174.846 176.300 -0.797 0.000 1.031 28 R CA -0.833 54.883 56.100 -0.640 0.000 0.904 28 R CB 1.418 31.532 30.300 -0.310 0.000 1.199 28 R HN 0.895 nan 8.270 nan 0.000 0.443 29 D N 0.067 120.138 120.400 -0.548 0.000 2.507 29 D HA 0.151 4.791 4.640 0.001 0.000 0.280 29 D C 0.552 176.792 176.300 -0.099 0.000 1.219 29 D CA -0.509 53.309 54.000 -0.304 0.000 1.085 29 D CB 0.236 40.978 40.800 -0.096 0.000 1.134 29 D HN 0.156 nan 8.370 nan 0.000 0.583 30 S N -1.823 113.885 115.700 0.014 0.000 2.442 30 S HA -0.123 4.348 4.470 0.001 0.000 0.236 30 S C 0.988 175.708 174.600 0.200 0.000 1.007 30 S CA 0.604 58.861 58.200 0.096 0.000 0.965 30 S CB -0.526 62.760 63.200 0.143 0.000 0.773 30 S HN 0.399 nan 8.310 nan 0.000 0.504 31 Y N 1.514 121.809 120.300 -0.009 0.000 2.461 31 Y HA 0.248 4.799 4.550 0.001 0.000 0.277 31 Y C 1.006 176.927 175.900 0.035 0.000 1.182 31 Y CA -0.923 57.204 58.100 0.046 0.000 1.276 31 Y CB -0.610 37.909 38.460 0.098 0.000 1.087 31 Y HN 0.175 nan 8.280 nan 0.000 0.519 32 N N 0.777 119.532 118.700 0.091 0.000 2.754 32 N HA -0.244 4.496 4.740 0.001 0.000 0.248 32 N C -0.645 174.882 175.510 0.027 0.000 1.093 32 N CA 0.409 53.471 53.050 0.019 0.000 0.699 32 N CB -0.723 37.785 38.487 0.034 0.000 1.016 32 N HN 0.304 nan 8.380 nan 0.000 0.552 33 R N -0.162 120.346 120.500 0.014 0.000 2.457 33 R HA 0.427 4.768 4.340 0.001 0.000 0.284 33 R C 0.672 176.962 176.300 -0.015 0.000 1.024 33 R CA 0.051 56.145 56.100 -0.010 0.000 1.025 33 R CB 0.745 30.976 30.300 -0.115 0.000 1.063 33 R HN 0.370 nan 8.270 nan 0.000 0.493 34 T N -0.670 113.886 114.554 0.005 0.000 2.874 34 T HA 0.180 4.530 4.350 0.001 0.000 0.281 34 T C -1.868 172.867 174.700 0.058 0.000 0.994 34 T CA -1.841 60.282 62.100 0.039 0.000 1.015 34 T CB 1.295 70.177 68.868 0.023 0.000 1.028 34 T HN 0.226 nan 8.240 nan 0.000 0.523 35 P HA -0.132 nan 4.420 nan 0.000 0.216 35 P C 1.698 178.986 177.300 -0.020 0.000 1.154 35 P CA 0.498 63.578 63.100 -0.032 0.000 0.865 35 P CB -0.082 31.575 31.700 -0.071 0.000 0.789 36 L N -1.380 119.859 121.223 0.026 0.000 2.013 36 L HA -0.193 4.148 4.340 0.001 0.000 0.212 36 L C 2.314 179.174 176.870 -0.017 0.000 1.073 36 L CA 2.048 56.907 54.840 0.032 0.000 0.753 36 L CB -1.188 40.913 42.059 0.071 0.000 0.890 36 L HN -0.086 nan 8.230 nan 0.000 0.432 37 M N -1.972 117.598 119.600 -0.051 0.000 2.108 37 M HA -0.214 4.267 4.480 0.001 0.000 0.261 37 M C 2.070 178.185 176.300 -0.309 0.000 1.066 37 M CA 1.696 56.902 55.300 -0.156 0.000 1.107 37 M CB -0.462 31.989 32.600 -0.248 0.000 1.356 37 M HN 0.174 nan 8.290 nan 0.000 0.406 38 V N 0.396 120.145 119.914 -0.275 0.000 2.295 38 V HA -0.264 3.856 4.120 0.001 0.000 0.246 38 V C 2.646 178.633 176.094 -0.179 0.000 1.049 38 V CA 2.044 64.176 62.300 -0.280 0.000 1.024 38 V CB -1.313 30.394 31.823 -0.193 0.000 0.648 38 V HN 0.538 nan 8.190 nan 0.000 0.447 39 A N -1.058 121.695 122.820 -0.111 0.000 1.933 39 A HA -0.257 4.063 4.320 0.001 0.000 0.218 39 A C 2.337 179.889 177.584 -0.053 0.000 1.175 39 A CA 2.255 54.250 52.037 -0.070 0.000 0.628 39 A CB -1.043 17.934 19.000 -0.037 0.000 0.814 39 A HN 0.609 nan 8.150 nan 0.000 0.444 40 C N -1.354 117.923 119.300 -0.039 0.000 2.466 40 C HA -0.045 4.416 4.460 0.001 0.000 0.278 40 C C 2.738 177.743 174.990 0.025 0.000 1.288 40 C CA 1.201 60.225 59.018 0.009 0.000 1.722 40 C CB -1.081 26.697 27.740 0.065 0.000 2.017 40 C HN 0.756 nan 8.230 nan 0.000 0.488 41 M N 0.312 119.913 119.600 0.003 0.000 2.108 41 M HA -0.140 4.340 4.480 0.001 0.000 0.261 41 M C 1.729 178.023 176.300 -0.011 0.000 1.066 41 M CA 1.950 57.281 55.300 0.053 0.000 1.107 41 M CB -0.217 32.324 32.600 -0.099 0.000 1.356 41 M HN 0.345 nan 8.290 nan 0.000 0.406 42 L N -0.153 121.034 121.223 -0.059 0.000 2.552 42 L HA 0.120 4.460 4.340 0.001 0.000 0.227 42 L C 1.219 178.058 176.870 -0.052 0.000 1.146 42 L CA 0.430 55.233 54.840 -0.061 0.000 0.858 42 L CB -0.623 41.390 42.059 -0.076 0.000 0.969 42 L HN 0.698 nan 8.230 nan 0.000 0.451 43 G N 0.676 109.449 108.800 -0.046 0.000 2.221 43 G HA2 -0.321 3.640 3.960 0.001 0.000 0.265 43 G HA3 -0.321 3.640 3.960 0.001 0.000 0.265 43 G C 0.278 175.150 174.900 -0.048 0.000 1.041 43 G CA -0.048 45.022 45.100 -0.050 0.000 0.807 43 G HN 0.323 nan 8.290 nan 0.000 0.502 44 M N 0.367 119.941 119.600 -0.044 0.000 3.213 44 M HA 0.243 4.724 4.480 0.001 0.000 0.275 44 M C 1.389 177.669 176.300 -0.032 0.000 1.424 44 M CA 0.014 55.290 55.300 -0.040 0.000 1.561 44 M CB 0.320 32.895 32.600 -0.043 0.000 1.109 44 M HN 0.392 nan 8.290 nan 0.000 0.552 45 E N 1.284 121.464 120.200 -0.034 0.000 2.110 45 E HA -0.201 4.149 4.350 0.001 0.000 0.193 45 E C 1.285 177.871 176.600 -0.023 0.000 0.988 45 E CA 1.293 57.675 56.400 -0.031 0.000 0.804 45 E CB 0.317 29.995 29.700 -0.037 0.000 0.745 45 E HN 0.602 nan 8.360 nan 0.000 0.458 46 N N -0.023 118.663 118.700 -0.024 0.000 2.443 46 N HA -0.129 4.611 4.740 0.001 0.000 0.184 46 N C 1.131 176.631 175.510 -0.016 0.000 1.037 46 N CA 1.075 54.113 53.050 -0.020 0.000 0.896 46 N CB -0.108 38.366 38.487 -0.022 0.000 0.959 46 N HN 0.201 nan 8.380 nan 0.000 0.442 47 A N 0.093 122.904 122.820 -0.014 0.000 2.147 47 A HA 0.107 4.427 4.320 0.001 0.000 0.211 47 A C 1.895 179.481 177.584 0.003 0.000 1.160 47 A CA 0.086 52.120 52.037 -0.006 0.000 0.781 47 A CB 0.018 19.014 19.000 -0.007 0.000 0.842 47 A HN 0.028 nan 8.150 nan 0.000 0.475 48 I N 0.908 121.477 120.570 -0.001 0.000 2.142 48 I HA -0.203 3.967 4.170 0.001 0.000 0.240 48 I C 1.832 177.952 176.117 0.005 0.000 1.078 48 I CA 1.472 62.776 61.300 0.008 0.000 1.343 48 I CB -1.511 36.492 38.000 0.005 0.000 1.046 48 I HN 0.250 nan 8.210 nan 0.000 0.405 49 D N 1.239 121.637 120.400 -0.004 0.000 2.126 49 D HA -0.200 4.440 4.640 0.001 0.000 0.190 49 D C 2.175 178.458 176.300 -0.028 0.000 1.001 49 D CA 1.359 55.351 54.000 -0.012 0.000 0.841 49 D CB -0.146 40.645 40.800 -0.015 0.000 0.949 49 D HN 0.180 nan 8.370 nan 0.000 0.446 50 K N 0.261 120.641 120.400 -0.033 0.000 2.155 50 K HA 0.022 4.343 4.320 0.001 0.000 0.203 50 K C 2.404 178.944 176.600 -0.100 0.000 1.052 50 K CA 0.175 56.422 56.287 -0.067 0.000 0.948 50 K CB -0.446 32.023 32.500 -0.052 0.000 0.728 50 K HN 0.261 nan 8.250 nan 0.000 0.448 51 L N 0.378 121.592 121.223 -0.015 0.000 2.056 51 L HA -0.157 4.184 4.340 0.001 0.000 0.207 51 L C 2.368 179.257 176.870 0.032 0.000 1.078 51 L CA 0.800 55.683 54.840 0.072 0.000 0.749 51 L CB -0.547 41.602 42.059 0.151 0.000 0.901 51 L HN -0.131 nan 8.230 nan 0.000 0.433 52 V N -0.189 119.734 119.914 0.014 0.000 2.307 52 V HA -0.284 3.836 4.120 0.001 0.000 0.245 52 V C 2.492 178.562 176.094 -0.041 0.000 1.045 52 V CA 1.929 64.238 62.300 0.015 0.000 1.024 52 V CB -0.505 31.329 31.823 0.019 0.000 0.651 52 V HN 0.499 nan 8.190 nan 0.000 0.449 53 E N 0.304 120.456 120.200 -0.081 0.000 2.085 53 E HA -0.260 4.090 4.350 0.001 0.000 0.194 53 E C 2.056 178.540 176.600 -0.192 0.000 0.994 53 E CA 1.647 57.982 56.400 -0.108 0.000 0.801 53 E CB -0.096 29.544 29.700 -0.100 0.000 0.743 53 E HN 0.625 nan 8.360 nan 0.000 0.453 54 N N -0.974 117.496 118.700 -0.383 0.000 2.250 54 N HA -0.069 4.671 4.740 0.001 0.000 0.181 54 N C 1.098 176.234 175.510 -0.624 0.000 1.017 54 N CA 0.982 53.617 53.050 -0.691 0.000 0.866 54 N CB 0.096 37.789 38.487 -1.322 0.000 0.985 54 N HN 0.183 nan 8.380 nan 0.000 0.429 55 F N 0.410 120.368 119.950 0.014 0.000 2.784 55 F HA 0.263 4.791 4.527 0.001 0.000 0.323 55 F C 0.982 176.793 175.800 0.018 0.000 1.085 55 F CA -0.595 57.415 58.000 0.016 0.000 1.196 55 F CB 0.140 39.151 39.000 0.018 0.000 1.053 55 F HN -0.232 nan 8.300 nan 0.000 0.578 56 D N 1.091 121.567 120.400 0.126 0.000 3.845 56 D HA -0.348 4.293 4.640 0.001 0.000 0.144 56 D C 0.531 176.897 176.300 0.109 0.000 0.889 56 D CA 1.809 55.863 54.000 0.091 0.000 1.096 56 D CB -0.823 40.019 40.800 0.070 0.000 0.515 56 D HN 0.245 nan 8.370 nan 0.000 0.525 57 K N -0.313 120.142 120.400 0.091 0.000 3.069 57 K HA -0.241 4.079 4.320 0.001 0.000 0.267 57 K C 1.128 177.774 176.600 0.076 0.000 1.082 57 K CA 0.368 56.704 56.287 0.082 0.000 0.782 57 K CB -1.105 31.448 32.500 0.087 0.000 1.230 57 K HN 0.200 nan 8.250 nan 0.000 0.488 58 L N 1.269 122.534 121.223 0.069 0.000 2.081 58 L HA -0.183 4.158 4.340 0.001 0.000 0.212 58 L C 1.887 178.796 176.870 0.066 0.000 1.080 58 L CA 1.940 56.820 54.840 0.067 0.000 0.754 58 L CB -0.186 41.908 42.059 0.059 0.000 0.893 58 L HN 0.229 nan 8.230 nan 0.000 0.433 59 E N -0.797 119.439 120.200 0.060 0.000 2.451 59 E HA 0.100 4.450 4.350 0.001 0.000 0.194 59 E C -0.154 176.481 176.600 0.057 0.000 1.027 59 E CA -0.169 56.265 56.400 0.057 0.000 0.914 59 E CB -0.131 29.600 29.700 0.051 0.000 1.054 59 E HN 0.381 nan 8.360 nan 0.000 0.461 60 D N 1.788 122.225 120.400 0.062 0.000 2.423 60 D HA 0.089 4.730 4.640 0.001 0.000 0.238 60 D C 0.122 176.460 176.300 0.064 0.000 1.142 60 D CA 0.659 54.697 54.000 0.062 0.000 0.884 60 D CB 0.877 41.712 40.800 0.059 0.000 1.199 60 D HN -0.181 nan 8.370 nan 0.000 0.438 61 K N 1.430 121.864 120.400 0.058 0.000 2.259 61 K HA 0.291 4.611 4.320 0.001 0.000 0.249 61 K C -0.368 176.270 176.600 0.063 0.000 0.942 61 K CA -0.990 55.312 56.287 0.026 0.000 0.816 61 K CB 1.567 34.026 32.500 -0.069 0.000 1.155 61 K HN 0.453 nan 8.250 nan 0.000 0.428 62 D N 0.993 121.446 120.400 0.088 0.000 2.469 62 D HA 0.029 4.669 4.640 0.001 0.000 0.278 62 D C 1.256 177.629 176.300 0.122 0.000 1.231 62 D CA -0.415 53.680 54.000 0.159 0.000 1.075 62 D CB 0.201 41.211 40.800 0.349 0.000 1.121 62 D HN 0.554 nan 8.370 nan 0.000 0.571 63 I N -3.517 117.130 120.570 0.129 0.000 2.756 63 I HA -0.033 4.138 4.170 0.001 0.000 0.262 63 I C 1.169 177.415 176.117 0.215 0.000 1.225 63 I CA 0.974 62.347 61.300 0.122 0.000 1.472 63 I CB -0.506 37.438 38.000 -0.093 0.000 1.094 63 I HN 0.229 nan 8.210 nan 0.000 0.454 64 E N 1.459 121.704 120.200 0.075 0.000 2.479 64 E HA 0.196 4.546 4.350 0.001 0.000 0.193 64 E C 1.326 177.667 176.600 -0.433 0.000 1.049 64 E CA 0.440 56.867 56.400 0.044 0.000 0.870 64 E CB 0.399 30.113 29.700 0.025 0.000 0.944 64 E HN 0.720 nan 8.360 nan 0.000 0.492 65 G N 1.650 109.840 108.800 -1.016 0.000 2.132 65 G HA2 -0.248 3.713 3.960 0.001 0.000 0.234 65 G HA3 -0.248 3.713 3.960 0.001 0.000 0.234 65 G C 0.117 174.660 174.900 -0.597 0.000 0.989 65 G CA 0.213 44.285 45.100 -1.712 0.000 0.676 65 G HN 0.199 nan 8.290 nan 0.000 0.522 66 S N 0.997 116.522 115.700 -0.293 0.000 2.457 66 S HA 0.669 5.139 4.470 0.001 0.000 0.289 66 S C 0.779 175.391 174.600 0.019 0.000 1.163 66 S CA 0.143 58.252 58.200 -0.152 0.000 1.078 66 S CB 1.588 64.620 63.200 -0.280 0.000 0.987 66 S HN 1.032 nan 8.310 nan 0.000 0.482 67 T N 0.364 114.937 114.554 0.032 0.000 2.788 67 T HA 0.532 4.882 4.350 0.001 0.000 0.280 67 T C 1.574 176.401 174.700 0.212 0.000 0.984 67 T CA -0.310 61.855 62.100 0.109 0.000 0.972 67 T CB 0.525 69.436 68.868 0.072 0.000 1.039 67 T HN 0.497 nan 8.240 nan 0.000 0.530 68 A N 0.284 123.220 122.820 0.193 0.000 1.940 68 A HA -0.027 4.294 4.320 0.001 0.000 0.219 68 A C 2.191 179.885 177.584 0.183 0.000 1.176 68 A CA 1.780 53.941 52.037 0.206 0.000 0.631 68 A CB -1.130 17.942 19.000 0.120 0.000 0.814 68 A HN 0.843 nan 8.150 nan 0.000 0.446 69 L N -0.155 121.143 121.223 0.125 0.000 2.046 69 L HA -0.118 4.222 4.340 0.001 0.000 0.208 69 L C 2.137 179.058 176.870 0.085 0.000 1.077 69 L CA 1.596 56.498 54.840 0.102 0.000 0.747 69 L CB -0.319 41.795 42.059 0.092 0.000 0.896 69 L HN 0.368 nan 8.230 nan 0.000 0.432 70 I N -1.638 118.959 120.570 0.045 0.000 2.226 70 I HA -0.302 3.869 4.170 0.001 0.000 0.245 70 I C 2.335 178.352 176.117 -0.166 0.000 1.100 70 I CA 1.473 62.729 61.300 -0.074 0.000 1.374 70 I CB -1.265 36.639 38.000 -0.160 0.000 1.057 70 I HN 0.433 nan 8.210 nan 0.000 0.413 71 W N 1.194 122.457 121.300 -0.061 0.000 2.338 71 W HA -0.201 4.460 4.660 0.001 0.000 0.304 71 W C 2.844 179.325 176.519 -0.063 0.000 1.212 71 W CA 1.752 59.051 57.345 -0.075 0.000 1.264 71 W CB -0.425 29.002 29.460 -0.056 0.000 1.142 71 W HN 0.099 nan 8.180 nan 0.000 0.512 72 A N -0.444 122.478 122.820 0.171 0.000 1.898 72 A HA -0.142 4.178 4.320 0.001 0.000 0.216 72 A C 1.985 179.593 177.584 0.041 0.000 1.181 72 A CA 1.991 54.076 52.037 0.081 0.000 0.620 72 A CB -1.093 17.940 19.000 0.056 0.000 0.819 72 A HN 0.085 nan 8.150 nan 0.000 0.442 73 V N 0.194 120.145 119.914 0.062 0.000 2.358 73 V HA -0.217 3.903 4.120 0.001 0.000 0.246 73 V C 2.269 178.481 176.094 0.197 0.000 1.047 73 V CA 2.187 64.558 62.300 0.118 0.000 1.035 73 V CB -0.610 31.309 31.823 0.159 0.000 0.658 73 V HN 0.530 nan 8.190 nan 0.000 0.452 74 K N 0.311 120.755 120.400 0.074 0.000 2.442 74 K HA -0.026 4.294 4.320 0.001 0.000 0.198 74 K C 1.134 177.769 176.600 0.059 0.000 1.042 74 K CA 0.733 57.083 56.287 0.105 0.000 0.958 74 K CB -0.095 32.221 32.500 -0.306 0.000 0.766 74 K HN 0.455 nan 8.250 nan 0.000 0.474 75 N N 1.071 119.769 118.700 -0.003 0.000 2.234 75 N HA -0.026 4.715 4.740 0.001 0.000 0.227 75 N C -0.432 174.926 175.510 -0.252 0.000 1.151 75 N CA 0.039 53.031 53.050 -0.096 0.000 0.865 75 N CB 0.540 39.011 38.487 -0.026 0.000 1.066 75 N HN 0.066 nan 8.380 nan 0.000 0.515 76 N N 1.774 120.250 118.700 -0.373 0.000 2.727 76 N HA -0.175 4.565 4.740 0.001 0.000 0.249 76 N C -1.081 174.240 175.510 -0.315 0.000 1.048 76 N CA 0.456 53.146 53.050 -0.600 0.000 0.714 76 N CB -0.637 37.117 38.487 -1.223 0.000 0.959 76 N HN 0.176 nan 8.380 nan 0.000 0.544 77 R N 1.064 121.450 120.500 -0.189 0.000 2.593 77 R HA 0.207 4.547 4.340 0.001 0.000 0.282 77 R C 1.422 177.611 176.300 -0.185 0.000 1.300 77 R CA -0.407 55.601 56.100 -0.153 0.000 1.221 77 R CB -0.189 30.057 30.300 -0.091 0.000 1.157 77 R HN 0.375 nan 8.270 nan 0.000 0.555 78 L N 0.424 121.507 121.223 -0.234 0.000 2.056 78 L HA -0.098 4.243 4.340 0.001 0.000 0.207 78 L C 2.349 178.991 176.870 -0.379 0.000 1.078 78 L CA 1.822 56.446 54.840 -0.361 0.000 0.749 78 L CB -0.364 41.499 42.059 -0.327 0.000 0.901 78 L HN 0.640 nan 8.230 nan 0.000 0.433 79 G N 0.165 108.825 108.800 -0.233 0.000 2.418 79 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 79 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 79 G C 1.540 176.357 174.900 -0.138 0.000 1.158 79 G CA 0.450 45.446 45.100 -0.173 0.000 0.771 79 G HN 0.159 nan 8.290 nan 0.000 0.545 80 I N 1.798 122.299 120.570 -0.116 0.000 2.179 80 I HA -0.149 4.021 4.170 0.001 0.000 0.242 80 I C 3.288 179.370 176.117 -0.058 0.000 1.088 80 I CA 1.331 62.591 61.300 -0.066 0.000 1.357 80 I CB -1.266 36.708 38.000 -0.044 0.000 1.051 80 I HN 0.265 nan 8.210 nan 0.000 0.409 81 A N 0.940 123.696 122.820 -0.105 0.000 1.908 81 A HA -0.220 4.100 4.320 0.001 0.000 0.218 81 A C 2.216 179.806 177.584 0.011 0.000 1.181 81 A CA 1.699 53.710 52.037 -0.044 0.000 0.627 81 A CB -0.650 18.304 19.000 -0.076 0.000 0.818 81 A HN 0.527 nan 8.150 nan 0.000 0.445 82 E N -0.017 120.095 120.200 -0.147 0.000 2.058 82 E HA -0.226 4.124 4.350 0.001 0.000 0.194 82 E C 2.072 178.709 176.600 0.062 0.000 0.997 82 E CA 1.404 57.828 56.400 0.039 0.000 0.801 82 E CB -0.254 29.394 29.700 -0.086 0.000 0.746 82 E HN 0.574 nan 8.360 nan 0.000 0.450 83 K N 0.734 121.141 120.400 0.011 0.000 2.032 83 K HA -0.130 4.191 4.320 0.001 0.000 0.209 83 K C 2.350 178.974 176.600 0.041 0.000 1.048 83 K CA 1.017 57.318 56.287 0.024 0.000 0.927 83 K CB -0.242 32.261 32.500 0.004 0.000 0.712 83 K HN 0.119 nan 8.250 nan 0.000 0.441 84 L N 0.929 122.178 121.223 0.044 0.000 2.042 84 L HA -0.219 4.121 4.340 0.001 0.000 0.210 84 L C 2.426 179.338 176.870 0.070 0.000 1.076 84 L CA 1.158 56.032 54.840 0.057 0.000 0.749 84 L CB -0.469 41.628 42.059 0.064 0.000 0.893 84 L HN 0.191 nan 8.230 nan 0.000 0.432 85 L N -0.446 120.830 121.223 0.088 0.000 2.056 85 L HA -0.186 4.155 4.340 0.001 0.000 0.207 85 L C 2.888 179.811 176.870 0.089 0.000 1.078 85 L CA 1.505 56.399 54.840 0.090 0.000 0.749 85 L CB -0.581 41.528 42.059 0.082 0.000 0.901 85 L HN 0.404 nan 8.230 nan 0.000 0.433 86 S N -0.355 115.399 115.700 0.090 0.000 2.419 86 S HA -0.193 4.277 4.470 0.001 0.000 0.233 86 S C 1.798 176.433 174.600 0.058 0.000 1.016 86 S CA 0.945 59.194 58.200 0.081 0.000 0.974 86 S CB -0.262 62.985 63.200 0.079 0.000 0.786 86 S HN 0.398 nan 8.310 nan 0.000 0.492 87 K N 0.539 120.970 120.400 0.052 0.000 2.426 87 K HA 0.297 4.617 4.320 0.001 0.000 0.193 87 K C 1.153 177.778 176.600 0.042 0.000 1.028 87 K CA 0.420 56.731 56.287 0.041 0.000 1.047 87 K CB 0.114 32.636 32.500 0.036 0.000 0.821 87 K HN 0.569 nan 8.250 nan 0.000 0.513 88 G N 0.691 109.521 108.800 0.050 0.000 2.175 88 G HA2 -0.195 3.766 3.960 0.001 0.000 0.182 88 G HA3 -0.195 3.766 3.960 0.001 0.000 0.182 88 G C -0.065 174.866 174.900 0.050 0.000 1.003 88 G CA -0.416 44.712 45.100 0.047 0.000 0.666 88 G HN 0.180 nan 8.290 nan 0.000 0.506 89 S N 0.408 116.142 115.700 0.057 0.000 2.558 89 S HA 0.280 4.750 4.470 0.001 0.000 0.288 89 S C 0.561 175.196 174.600 0.059 0.000 1.318 89 S CA 0.033 58.269 58.200 0.061 0.000 1.056 89 S CB 0.820 64.062 63.200 0.070 0.000 0.853 89 S HN 0.549 nan 8.310 nan 0.000 0.505 90 N N 2.210 120.943 118.700 0.055 0.000 2.401 90 N HA 0.045 4.786 4.740 0.001 0.000 0.255 90 N C 0.600 176.143 175.510 0.055 0.000 1.110 90 N CA -0.054 53.026 53.050 0.050 0.000 0.949 90 N CB 0.921 39.435 38.487 0.045 0.000 1.110 90 N HN 0.348 nan 8.380 nan 0.000 0.490 91 V N 3.795 123.742 119.914 0.054 0.000 3.078 91 V HA -0.051 4.070 4.120 0.001 0.000 0.265 91 V C 0.607 176.732 176.094 0.051 0.000 1.122 91 V CA 1.535 63.871 62.300 0.060 0.000 1.141 91 V CB -0.626 31.229 31.823 0.052 0.000 0.735 91 V HN 0.695 nan 8.190 nan 0.000 0.498 92 N N -0.686 118.039 118.700 0.041 0.000 2.234 92 N HA 0.110 4.851 4.740 0.001 0.000 0.227 92 N C 0.419 175.950 175.510 0.035 0.000 1.151 92 N CA 0.034 53.104 53.050 0.033 0.000 0.865 92 N CB 0.568 39.069 38.487 0.024 0.000 1.066 92 N HN 0.288 nan 8.380 nan 0.000 0.515 93 T N 1.432 116.011 114.554 0.042 0.000 2.855 93 T HA 0.030 4.380 4.350 0.001 0.000 0.322 93 T C -0.200 174.524 174.700 0.040 0.000 1.088 93 T CA 0.232 62.355 62.100 0.040 0.000 1.104 93 T CB 0.317 69.210 68.868 0.041 0.000 0.996 93 T HN 0.223 nan 8.240 nan 0.000 0.549 94 K N 2.121 122.540 120.400 0.032 0.000 2.477 94 K HA 0.550 4.871 4.320 0.001 0.000 0.255 94 K C -0.930 175.673 176.600 0.006 0.000 0.952 94 K CA -1.084 55.223 56.287 0.033 0.000 0.826 94 K CB 1.500 34.017 32.500 0.030 0.000 1.331 94 K HN 0.600 nan 8.250 nan 0.000 0.437 95 D N 0.437 120.850 120.400 0.022 0.000 2.440 95 D HA 0.059 4.699 4.640 0.001 0.000 0.269 95 D C 0.584 176.895 176.300 0.018 0.000 1.249 95 D CA -0.483 53.471 54.000 -0.076 0.000 1.055 95 D CB 0.097 40.908 40.800 0.018 0.000 1.104 95 D HN 0.399 nan 8.370 nan 0.000 0.561 96 F N -0.704 119.287 119.950 0.068 0.000 2.546 96 F HA 0.002 4.530 4.527 0.001 0.000 0.298 96 F C 2.371 178.190 175.800 0.032 0.000 1.120 96 F CA 0.865 58.891 58.000 0.042 0.000 1.456 96 F CB -0.911 38.109 39.000 0.033 0.000 1.088 96 F HN 0.386 nan 8.300 nan 0.000 0.572 97 S N -1.192 114.618 115.700 0.184 0.000 2.575 97 S HA 0.379 4.849 4.470 0.001 0.000 0.215 97 S C 1.755 176.372 174.600 0.028 0.000 0.966 97 S CA 0.355 58.609 58.200 0.090 0.000 0.911 97 S CB -0.184 63.052 63.200 0.059 0.000 0.780 97 S HN 0.513 nan 8.310 nan 0.000 0.514 98 G N 1.079 109.906 108.800 0.045 0.000 2.159 98 G HA2 -0.252 3.708 3.960 0.001 0.000 0.256 98 G HA3 -0.252 3.708 3.960 0.001 0.000 0.256 98 G C -0.142 174.724 174.900 -0.055 0.000 0.977 98 G CA 0.121 45.224 45.100 0.005 0.000 0.652 98 G HN 0.585 nan 8.290 nan 0.000 0.531 99 K N 1.655 122.002 120.400 -0.089 0.000 2.234 99 K HA 0.504 4.825 4.320 0.001 0.000 0.282 99 K C 0.956 177.508 176.600 -0.079 0.000 1.039 99 K CA 0.297 56.441 56.287 -0.239 0.000 0.928 99 K CB 0.966 33.079 32.500 -0.646 0.000 1.039 99 K HN 0.358 nan 8.250 nan 0.000 0.470 100 T N -0.228 114.269 114.554 -0.095 0.000 2.912 100 T HA 0.228 4.578 4.350 0.001 0.000 0.280 100 T C -1.960 172.803 174.700 0.104 0.000 0.989 100 T CA -2.080 60.032 62.100 0.020 0.000 0.995 100 T CB 1.312 70.175 68.868 -0.008 0.000 1.077 100 T HN 0.168 nan 8.240 nan 0.000 0.531 101 P HA -0.096 nan 4.420 nan 0.000 0.216 101 P C 1.712 179.096 177.300 0.141 0.000 1.153 101 P CA 0.451 63.664 63.100 0.188 0.000 0.858 101 P CB -0.074 31.710 31.700 0.140 0.000 0.789 102 L N -1.351 119.910 121.223 0.063 0.000 2.012 102 L HA -0.162 4.179 4.340 0.001 0.000 0.210 102 L C 2.306 179.139 176.870 -0.062 0.000 1.073 102 L CA 2.003 56.850 54.840 0.013 0.000 0.748 102 L CB -1.246 40.806 42.059 -0.011 0.000 0.891 102 L HN -0.094 nan 8.230 nan 0.000 0.431 103 M N -2.326 117.194 119.600 -0.133 0.000 2.108 103 M HA -0.272 4.208 4.480 0.001 0.000 0.261 103 M C 2.212 178.279 176.300 -0.389 0.000 1.066 103 M CA 2.299 57.423 55.300 -0.293 0.000 1.107 103 M CB -0.652 31.713 32.600 -0.391 0.000 1.356 103 M HN 0.330 nan 8.290 nan 0.000 0.406 104 W N 0.447 121.605 121.300 -0.235 0.000 2.358 104 W HA -0.205 4.455 4.660 0.001 0.000 0.303 104 W C 3.000 179.323 176.519 -0.328 0.000 1.208 104 W CA 1.428 58.567 57.345 -0.343 0.000 1.274 104 W CB -0.498 28.866 29.460 -0.160 0.000 1.138 104 W HN 0.354 nan 8.180 nan 0.000 0.515 105 S N -0.038 115.720 115.700 0.097 0.000 2.402 105 S HA -0.186 4.284 4.470 0.001 0.000 0.229 105 S C 1.579 176.109 174.600 -0.117 0.000 1.021 105 S CA 1.326 59.579 58.200 0.088 0.000 0.974 105 S CB -0.782 62.519 63.200 0.169 0.000 0.800 105 S HN 0.302 nan 8.310 nan 0.000 0.484 106 I N 1.202 121.646 120.570 -0.210 0.000 2.233 106 I HA -0.064 4.106 4.170 0.001 0.000 0.243 106 I C 2.428 178.233 176.117 -0.519 0.000 1.093 106 I CA 1.078 62.204 61.300 -0.290 0.000 1.380 106 I CB -0.392 37.453 38.000 -0.258 0.000 1.067 106 I HN 0.253 nan 8.210 nan 0.000 0.413 107 I N 0.355 120.458 120.570 -0.777 0.000 2.151 107 I HA -0.334 3.836 4.170 0.001 0.000 0.243 107 I C 2.031 177.630 176.117 -0.862 0.000 1.080 107 I CA 1.795 62.331 61.300 -1.274 0.000 1.339 107 I CB -0.330 36.940 38.000 -1.215 0.000 1.039 107 I HN 0.121 nan 8.210 nan 0.000 0.409 108 F N 0.688 120.327 119.950 -0.518 0.000 2.780 108 F HA 0.219 4.747 4.527 0.001 0.000 0.299 108 F C 1.837 177.300 175.800 -0.563 0.000 1.146 108 F CA 0.464 58.090 58.000 -0.624 0.000 1.428 108 F CB -0.847 37.454 39.000 -1.165 0.000 1.115 108 F HN 0.195 nan 8.300 nan 0.000 0.583 109 G N -0.143 108.508 108.800 -0.248 0.000 2.198 109 G HA2 -0.324 3.636 3.960 0.001 0.000 0.257 109 G HA3 -0.324 3.636 3.960 0.001 0.000 0.257 109 G C -0.379 174.568 174.900 0.079 0.000 1.042 109 G CA -0.373 44.684 45.100 -0.071 0.000 0.791 109 G HN 0.238 nan 8.290 nan 0.000 0.502 110 Y N 1.306 121.647 120.300 0.068 0.000 2.636 110 Y HA 0.429 4.980 4.550 0.001 0.000 0.341 110 Y C 1.817 177.731 175.900 0.023 0.000 1.169 110 Y CA -0.704 57.431 58.100 0.057 0.000 1.498 110 Y CB 0.215 38.724 38.460 0.081 0.000 1.362 110 Y HN 0.169 nan 8.280 nan 0.000 0.494 111 S N 0.920 116.718 115.700 0.163 0.000 2.356 111 S HA -0.231 4.239 4.470 0.001 0.000 0.223 111 S C 2.009 176.688 174.600 0.132 0.000 1.032 111 S CA 1.513 59.753 58.200 0.067 0.000 1.005 111 S CB -0.023 63.252 63.200 0.125 0.000 0.867 111 S HN 0.796 nan 8.310 nan 0.000 0.449 112 E N 0.565 120.893 120.200 0.213 0.000 2.077 112 E HA -0.217 4.133 4.350 0.001 0.000 0.193 112 E C 2.056 178.802 176.600 0.245 0.000 0.989 112 E CA 1.231 57.786 56.400 0.259 0.000 0.800 112 E CB -0.165 29.623 29.700 0.147 0.000 0.746 112 E HN 0.350 nan 8.360 nan 0.000 0.452 113 M N 0.418 120.123 119.600 0.176 0.000 2.108 113 M HA -0.152 4.329 4.480 0.001 0.000 0.261 113 M C 2.152 178.594 176.300 0.237 0.000 1.066 113 M CA 1.740 57.162 55.300 0.203 0.000 1.107 113 M CB -0.229 32.484 32.600 0.188 0.000 1.356 113 M HN -0.030 nan 8.290 nan 0.000 0.406 114 S N -0.604 115.162 115.700 0.110 0.000 2.359 114 S HA -0.162 4.308 4.470 0.001 0.000 0.224 114 S C 1.732 176.334 174.600 0.004 0.000 1.035 114 S CA 1.568 59.759 58.200 -0.015 0.000 1.018 114 S CB -0.712 62.366 63.200 -0.203 0.000 0.876 114 S HN 0.572 nan 8.310 nan 0.000 0.448 115 Y N 0.622 121.006 120.300 0.140 0.000 2.181 115 Y HA -0.100 4.451 4.550 0.001 0.000 0.288 115 Y C 2.118 178.114 175.900 0.160 0.000 1.146 115 Y CA 0.696 58.869 58.100 0.121 0.000 1.164 115 Y CB -0.895 37.632 38.460 0.111 0.000 0.982 115 Y HN 0.313 nan 8.280 nan 0.000 0.515 116 F N 0.182 120.280 119.950 0.245 0.000 2.095 116 F HA -0.233 4.295 4.527 0.001 0.000 0.298 116 F C 1.914 177.861 175.800 0.245 0.000 1.104 116 F CA 1.545 59.678 58.000 0.221 0.000 1.232 116 F CB -0.638 38.430 39.000 0.113 0.000 0.987 116 F HN -0.060 nan 8.300 nan 0.000 0.475 117 L N -0.100 121.216 121.223 0.154 0.000 2.046 117 L HA -0.246 4.094 4.340 0.001 0.000 0.208 117 L C 2.525 179.395 176.870 -0.000 0.000 1.077 117 L CA 1.266 56.127 54.840 0.034 0.000 0.747 117 L CB -0.863 41.274 42.059 0.129 0.000 0.896 117 L HN 0.241 nan 8.230 nan 0.000 0.432 118 L N -0.581 120.665 121.223 0.040 0.000 2.046 118 L HA -0.187 4.153 4.340 0.001 0.000 0.208 118 L C 2.499 179.360 176.870 -0.016 0.000 1.077 118 L CA 1.031 55.886 54.840 0.024 0.000 0.747 118 L CB -0.508 41.587 42.059 0.060 0.000 0.896 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 E N -0.708 119.478 120.200 -0.022 0.000 2.478 119 E HA -0.133 4.218 4.350 0.001 0.000 0.198 119 E C 0.554 176.907 176.600 -0.412 0.000 1.046 119 E CA 0.827 57.139 56.400 -0.148 0.000 0.870 119 E CB -0.039 29.602 29.700 -0.098 0.000 0.818 119 E HN 0.619 nan 8.360 nan 0.000 0.527 120 H N -1.188 117.717 119.070 -0.275 0.000 2.510 120 H HA 0.305 4.861 4.556 0.001 0.000 0.266 120 H C 0.883 176.127 175.328 -0.140 0.000 1.146 120 H CA 0.402 56.294 56.048 -0.259 0.000 0.993 120 H CB 1.052 30.539 29.762 -0.458 0.000 1.727 120 H HN 0.197 nan 8.280 nan 0.000 0.590 121 G N 0.139 108.910 108.800 -0.048 0.000 2.144 121 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 121 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 121 G C 0.511 175.408 174.900 -0.005 0.000 0.988 121 G CA -0.140 44.945 45.100 -0.026 0.000 0.659 121 G HN 0.662 nan 8.290 nan 0.000 0.522 122 A N 0.183 123.003 122.820 0.001 0.000 2.546 122 A HA 0.487 4.807 4.320 0.001 0.000 0.243 122 A C 0.639 178.224 177.584 0.001 0.000 1.063 122 A CA 0.177 52.220 52.037 0.009 0.000 0.757 122 A CB 0.161 19.171 19.000 0.017 0.000 0.991 122 A HN 0.419 nan 8.150 nan 0.000 0.503 123 N N 1.257 119.958 118.700 0.001 0.000 2.483 123 N HA 0.152 4.893 4.740 0.001 0.000 0.264 123 N C 1.297 176.803 175.510 -0.007 0.000 1.197 123 N CA 0.338 53.387 53.050 -0.003 0.000 0.927 123 N CB 1.416 39.902 38.487 -0.001 0.000 1.065 123 N HN 0.655 nan 8.380 nan 0.000 0.461 124 V N 0.045 119.955 119.914 -0.007 0.000 3.406 124 V HA 0.142 4.263 4.120 0.001 0.000 0.263 124 V C 0.560 176.649 176.094 -0.008 0.000 1.172 124 V CA 0.997 63.292 62.300 -0.009 0.000 1.140 124 V CB -0.454 31.366 31.823 -0.005 0.000 0.784 124 V HN 0.467 nan 8.190 nan 0.000 0.467 125 N N 0.433 119.129 118.700 -0.006 0.000 2.234 125 N HA 0.182 4.923 4.740 0.001 0.000 0.227 125 N C -0.278 175.227 175.510 -0.010 0.000 1.151 125 N CA -0.292 52.755 53.050 -0.005 0.000 0.865 125 N CB 0.281 38.768 38.487 0.000 0.000 1.066 125 N HN 0.433 nan 8.380 nan 0.000 0.515 126 D N 1.006 121.396 120.400 -0.016 0.000 2.360 126 D HA 0.193 4.833 4.640 0.001 0.000 0.242 126 D C 0.337 176.621 176.300 -0.027 0.000 1.184 126 D CA 0.384 54.373 54.000 -0.018 0.000 0.930 126 D CB 0.802 41.589 40.800 -0.022 0.000 1.161 126 D HN -0.060 nan 8.370 nan 0.000 0.447 127 R N 1.255 121.739 120.500 -0.025 0.000 2.599 127 R HA 0.287 4.628 4.340 0.001 0.000 0.295 127 R C 0.036 176.311 176.300 -0.041 0.000 0.963 127 R CA -0.794 55.287 56.100 -0.032 0.000 0.883 127 R CB 1.375 31.663 30.300 -0.020 0.000 1.171 127 R HN 0.546 nan 8.270 nan 0.000 0.450 128 N N 1.109 119.773 118.700 -0.061 0.000 2.418 128 N HA 0.018 4.758 4.740 0.001 0.000 0.283 128 N C 0.970 176.455 175.510 -0.042 0.000 1.267 128 N CA -0.675 52.334 53.050 -0.068 0.000 0.975 128 N CB 0.238 38.652 38.487 -0.122 0.000 1.167 128 N HN 0.422 nan 8.380 nan 0.000 0.581 129 L N -0.802 120.400 121.223 -0.035 0.000 2.127 129 L HA -0.050 4.290 4.340 0.001 0.000 0.211 129 L C 1.124 177.982 176.870 -0.020 0.000 1.089 129 L CA 1.920 56.750 54.840 -0.016 0.000 0.757 129 L CB -0.848 41.209 42.059 -0.005 0.000 0.899 129 L HN 0.642 nan 8.230 nan 0.000 0.434 130 E N -0.291 119.890 120.200 -0.032 0.000 2.476 130 E HA 0.284 4.634 4.350 0.001 0.000 0.191 130 E C 1.368 177.952 176.600 -0.026 0.000 1.064 130 E CA 0.653 57.037 56.400 -0.027 0.000 0.866 130 E CB -0.158 29.523 29.700 -0.032 0.000 0.952 130 E HN 0.492 nan 8.360 nan 0.000 0.492 131 G N 0.935 109.718 108.800 -0.028 0.000 2.159 131 G HA2 -0.339 3.621 3.960 0.001 0.000 0.256 131 G HA3 -0.339 3.621 3.960 0.001 0.000 0.256 131 G C -0.137 174.746 174.900 -0.029 0.000 0.977 131 G CA 0.077 45.163 45.100 -0.024 0.000 0.652 131 G HN 0.348 nan 8.290 nan 0.000 0.531 132 E N 1.181 121.355 120.200 -0.042 0.000 2.354 132 E HA 0.486 4.836 4.350 0.001 0.000 0.269 132 E C 0.944 177.514 176.600 -0.050 0.000 1.036 132 E CA 0.357 56.729 56.400 -0.046 0.000 0.876 132 E CB 0.765 30.426 29.700 -0.064 0.000 1.009 132 E HN 0.432 nan 8.360 nan 0.000 0.416 133 T N -0.763 113.769 114.554 -0.036 0.000 2.936 133 T HA 0.249 4.599 4.350 0.001 0.000 0.282 133 T C -2.077 172.596 174.700 -0.045 0.000 1.003 133 T CA -2.146 59.933 62.100 -0.034 0.000 1.005 133 T CB 1.391 70.252 68.868 -0.011 0.000 1.097 133 T HN 0.055 nan 8.240 nan 0.000 0.532 134 P HA -0.079 nan 4.420 nan 0.000 0.216 134 P C 1.644 178.924 177.300 -0.033 0.000 1.150 134 P CA 0.453 63.518 63.100 -0.060 0.000 0.843 134 P CB -0.037 31.632 31.700 -0.051 0.000 0.787 135 L N -0.951 120.273 121.223 0.001 0.000 2.017 135 L HA -0.132 4.209 4.340 0.001 0.000 0.208 135 L C 2.200 179.112 176.870 0.069 0.000 1.073 135 L CA 1.737 56.605 54.840 0.046 0.000 0.745 135 L CB -1.036 41.075 42.059 0.087 0.000 0.894 135 L HN -0.129 nan 8.230 nan 0.000 0.432 136 I N -1.615 118.980 120.570 0.041 0.000 2.179 136 I HA -0.297 3.873 4.170 0.001 0.000 0.242 136 I C 2.317 178.435 176.117 0.002 0.000 1.088 136 I CA 1.324 62.640 61.300 0.026 0.000 1.357 136 I CB -0.385 37.615 38.000 0.000 0.000 1.051 136 I HN 0.088 nan 8.210 nan 0.000 0.409 137 V N 1.076 120.979 119.914 -0.019 0.000 2.287 137 V HA -0.318 3.803 4.120 0.001 0.000 0.248 137 V C 2.717 178.840 176.094 0.048 0.000 1.053 137 V CA 2.081 64.378 62.300 -0.005 0.000 1.027 137 V CB -1.127 30.634 31.823 -0.103 0.000 0.646 137 V HN 0.512 nan 8.190 nan 0.000 0.447 138 A N -0.437 122.382 122.820 -0.000 0.000 1.933 138 A HA -0.202 4.119 4.320 0.001 0.000 0.218 138 A C 2.479 180.092 177.584 0.047 0.000 1.175 138 A CA 2.235 54.276 52.037 0.006 0.000 0.628 138 A CB -0.649 18.335 19.000 -0.027 0.000 0.814 138 A HN 0.514 nan 8.150 nan 0.000 0.444 139 S N -0.255 115.486 115.700 0.069 0.000 2.355 139 S HA -0.133 4.337 4.470 0.001 0.000 0.222 139 S C 1.946 176.552 174.600 0.010 0.000 1.031 139 S CA 1.588 59.853 58.200 0.109 0.000 0.993 139 S CB -0.223 63.098 63.200 0.202 0.000 0.859 139 S HN 0.634 nan 8.310 nan 0.000 0.453 140 K N -0.056 120.275 120.400 -0.116 0.000 2.097 140 K HA -0.052 4.268 4.320 0.001 0.000 0.205 140 K C 1.308 177.577 176.600 -0.552 0.000 1.050 140 K CA 1.203 57.195 56.287 -0.492 0.000 0.938 140 K CB -0.203 31.873 32.500 -0.708 0.000 0.718 140 K HN 0.404 nan 8.250 nan 0.000 0.442 141 Y N -0.043 120.101 120.300 -0.261 0.000 2.490 141 Y HA 0.101 4.651 4.550 0.001 0.000 0.281 141 Y C 1.264 177.106 175.900 -0.097 0.000 1.174 141 Y CA 0.476 58.462 58.100 -0.189 0.000 1.295 141 Y CB 0.657 39.010 38.460 -0.179 0.000 1.062 141 Y HN 0.233 nan 8.280 nan 0.000 0.522 142 G N 0.727 109.551 108.800 0.041 0.000 2.176 142 G HA2 -0.284 3.676 3.960 0.001 0.000 0.252 142 G HA3 -0.284 3.676 3.960 0.001 0.000 0.252 142 G C 0.082 175.013 174.900 0.052 0.000 1.024 142 G CA -0.379 44.753 45.100 0.052 0.000 0.755 142 G HN 0.124 nan 8.290 nan 0.000 0.507 143 R N 1.103 121.630 120.500 0.044 0.000 3.710 143 R HA 0.324 4.665 4.340 0.001 0.000 0.201 143 R C 1.844 178.145 176.300 0.002 0.000 1.641 143 R CA 0.448 56.557 56.100 0.014 0.000 1.390 143 R CB -0.178 30.108 30.300 -0.024 0.000 1.341 143 R HN 0.649 nan 8.270 nan 0.000 0.728 144 S N 0.407 116.116 115.700 0.015 0.000 2.382 144 S HA -0.174 4.297 4.470 0.001 0.000 0.228 144 S C 1.349 175.945 174.600 -0.008 0.000 1.027 144 S CA 0.894 59.094 58.200 -0.000 0.000 0.991 144 S CB 0.064 63.272 63.200 0.014 0.000 0.823 144 S HN 0.538 nan 8.310 nan 0.000 0.469 145 E N 0.562 120.779 120.200 0.028 0.000 2.152 145 E HA -0.007 4.344 4.350 0.001 0.000 0.192 145 E C 1.890 178.530 176.600 0.067 0.000 0.983 145 E CA 0.818 57.264 56.400 0.076 0.000 0.818 145 E CB -0.156 29.640 29.700 0.160 0.000 0.758 145 E HN 0.463 nan 8.360 nan 0.000 0.467 146 I N 0.823 121.377 120.570 -0.026 0.000 2.252 146 I HA -0.187 3.983 4.170 0.001 0.000 0.245 146 I C 2.442 178.521 176.117 -0.062 0.000 1.102 146 I CA 0.837 62.077 61.300 -0.099 0.000 1.385 146 I CB -1.134 36.761 38.000 -0.174 0.000 1.064 146 I HN -0.025 nan 8.210 nan 0.000 0.414 147 V N 1.321 121.193 119.914 -0.070 0.000 2.252 147 V HA -0.341 3.780 4.120 0.001 0.000 0.249 147 V C 2.660 178.666 176.094 -0.148 0.000 1.056 147 V CA 2.255 64.482 62.300 -0.121 0.000 1.022 147 V CB -0.806 30.913 31.823 -0.173 0.000 0.641 147 V HN 0.418 nan 8.190 nan 0.000 0.445 148 K N -0.027 120.305 120.400 -0.115 0.000 2.097 148 K HA -0.270 4.050 4.320 0.001 0.000 0.206 148 K C 2.215 178.793 176.600 -0.037 0.000 1.049 148 K CA 1.797 58.027 56.287 -0.095 0.000 0.933 148 K CB -0.103 32.365 32.500 -0.053 0.000 0.717 148 K HN 0.273 nan 8.250 nan 0.000 0.442 149 K N 1.052 121.463 120.400 0.017 0.000 2.057 149 K HA -0.049 4.272 4.320 0.001 0.000 0.206 149 K C 1.888 178.499 176.600 0.018 0.000 1.050 149 K CA 1.254 57.576 56.287 0.058 0.000 0.935 149 K CB -0.258 32.345 32.500 0.171 0.000 0.715 149 K HN 0.168 nan 8.250 nan 0.000 0.439 150 L N 0.240 121.457 121.223 -0.011 0.000 2.083 150 L HA -0.150 4.191 4.340 0.001 0.000 0.209 150 L C 2.292 179.151 176.870 -0.018 0.000 1.083 150 L CA 1.015 55.845 54.840 -0.016 0.000 0.752 150 L CB -0.405 41.638 42.059 -0.026 0.000 0.899 150 L HN 0.163 nan 8.230 nan 0.000 0.433 151 L N -0.512 120.685 121.223 -0.044 0.000 2.046 151 L HA -0.224 4.117 4.340 0.001 0.000 0.208 151 L C 2.512 179.371 176.870 -0.018 0.000 1.077 151 L CA 1.342 56.158 54.840 -0.039 0.000 0.747 151 L CB -0.489 41.511 42.059 -0.097 0.000 0.896 151 L HN 0.278 nan 8.230 nan 0.000 0.432 152 E N 0.130 120.319 120.200 -0.018 0.000 2.118 152 E HA -0.211 4.140 4.350 0.001 0.000 0.195 152 E C 2.070 178.669 176.600 -0.001 0.000 0.992 152 E CA 1.038 57.434 56.400 -0.007 0.000 0.804 152 E CB -0.096 29.603 29.700 -0.002 0.000 0.741 152 E HN 0.463 nan 8.360 nan 0.000 0.458 153 L N -0.514 120.710 121.223 0.002 0.000 2.599 153 L HA 0.103 4.444 4.340 0.001 0.000 0.230 153 L C 1.126 177.998 176.870 0.003 0.000 1.141 153 L CA 0.364 55.206 54.840 0.003 0.000 0.877 153 L CB 0.110 42.173 42.059 0.007 0.000 1.009 153 L HN 0.326 nan 8.230 nan 0.000 0.447 154 G N -0.213 108.590 108.800 0.004 0.000 2.131 154 G HA2 -0.202 3.758 3.960 0.001 0.000 0.201 154 G HA3 -0.202 3.758 3.960 0.001 0.000 0.201 154 G C 0.356 175.263 174.900 0.013 0.000 1.000 154 G CA -0.170 44.935 45.100 0.008 0.000 0.680 154 G HN 0.450 nan 8.290 nan 0.000 0.514 155 A N 0.099 122.927 122.820 0.014 0.000 2.531 155 A HA 0.453 4.774 4.320 0.001 0.000 0.236 155 A C 0.556 178.162 177.584 0.036 0.000 1.062 155 A CA 0.760 52.810 52.037 0.022 0.000 0.760 155 A CB 0.332 19.346 19.000 0.023 0.000 0.995 155 A HN 0.595 nan 8.150 nan 0.000 0.501 156 D N 2.088 122.508 120.400 0.034 0.000 2.338 156 D HA 0.080 4.721 4.640 0.001 0.000 0.255 156 D C 0.835 177.169 176.300 0.057 0.000 1.237 156 D CA -0.064 53.958 54.000 0.037 0.000 0.883 156 D CB 0.312 41.126 40.800 0.023 0.000 1.087 156 D HN 0.433 nan 8.370 nan 0.000 0.485 157 I N 2.894 123.510 120.570 0.076 0.000 2.614 157 I HA -0.206 3.964 4.170 0.001 0.000 0.258 157 I C 1.599 177.744 176.117 0.047 0.000 1.189 157 I CA 0.882 62.249 61.300 0.113 0.000 1.462 157 I CB 0.179 38.267 38.000 0.146 0.000 1.092 157 I HN 0.388 nan 8.210 nan 0.000 0.442 158 S N 0.337 116.052 115.700 0.026 0.000 2.575 158 S HA 0.332 4.803 4.470 0.001 0.000 0.215 158 S C 1.009 175.607 174.600 -0.003 0.000 0.966 158 S CA -0.085 58.116 58.200 0.002 0.000 0.911 158 S CB -0.235 62.967 63.200 0.003 0.000 0.780 158 S HN 0.294 nan 8.310 nan 0.000 0.514 159 A N 1.920 124.743 122.820 0.005 0.000 2.498 159 A HA 0.521 4.841 4.320 0.001 0.000 0.239 159 A C 0.380 177.959 177.584 -0.008 0.000 1.068 159 A CA -0.211 51.826 52.037 0.000 0.000 0.766 159 A CB 0.157 19.161 19.000 0.006 0.000 1.003 159 A HN 0.620 nan 8.150 nan 0.000 0.497 160 R N 1.102 121.595 120.500 -0.011 0.000 2.670 160 R HA 0.450 4.791 4.340 0.001 0.000 0.289 160 R C -0.963 175.330 176.300 -0.012 0.000 0.965 160 R CA -0.756 55.336 56.100 -0.014 0.000 0.899 160 R CB 1.697 31.988 30.300 -0.016 0.000 1.173 160 R HN 0.910 nan 8.270 nan 0.000 0.456 161 D N 1.391 121.785 120.400 -0.011 0.000 2.567 161 D HA 0.030 4.671 4.640 0.001 0.000 0.275 161 D C 0.880 177.175 176.300 -0.009 0.000 1.195 161 D CA -0.766 53.228 54.000 -0.011 0.000 1.087 161 D CB 0.223 41.016 40.800 -0.012 0.000 1.165 161 D HN 0.260 nan 8.370 nan 0.000 0.609 162 L N -0.257 120.961 121.223 -0.008 0.000 2.265 162 L HA -0.058 4.282 4.340 0.001 0.000 0.215 162 L C 1.978 178.845 176.870 -0.005 0.000 1.117 162 L CA 2.460 57.296 54.840 -0.007 0.000 0.782 162 L CB -1.323 40.733 42.059 -0.007 0.000 0.914 162 L HN 0.736 nan 8.230 nan 0.000 0.441 163 T N -4.272 110.281 114.554 -0.001 0.000 3.085 163 T HA 0.205 4.555 4.350 0.001 0.000 0.263 163 T C 1.575 176.271 174.700 -0.008 0.000 1.127 163 T CA 0.577 62.677 62.100 -0.001 0.000 1.103 163 T CB -0.320 68.555 68.868 0.011 0.000 0.921 163 T HN 0.609 nan 8.240 nan 0.000 0.510 164 G N 0.527 109.321 108.800 -0.010 0.000 2.176 164 G HA2 -0.181 3.780 3.960 0.001 0.000 0.253 164 G HA3 -0.181 3.780 3.960 0.001 0.000 0.253 164 G C -0.213 174.676 174.900 -0.019 0.000 0.979 164 G CA 0.107 45.198 45.100 -0.015 0.000 0.641 164 G HN 0.589 nan 8.290 nan 0.000 0.530 165 L N 1.804 123.016 121.223 -0.017 0.000 2.360 165 L HA 0.671 5.011 4.340 0.001 0.000 0.271 165 L C 1.448 178.299 176.870 -0.032 0.000 1.057 165 L CA 0.263 55.088 54.840 -0.026 0.000 0.803 165 L CB 1.387 43.435 42.059 -0.017 0.000 1.207 165 L HN 0.373 nan 8.230 nan 0.000 0.445 166 T N -1.184 113.336 114.554 -0.057 0.000 2.754 166 T HA 0.401 4.751 4.350 0.001 0.000 0.286 166 T C 1.267 175.912 174.700 -0.091 0.000 0.997 166 T CA -0.123 61.932 62.100 -0.076 0.000 0.982 166 T CB 0.819 69.617 68.868 -0.117 0.000 1.027 166 T HN 0.622 nan 8.240 nan 0.000 0.529 167 A N -0.059 122.706 122.820 -0.091 0.000 1.883 167 A HA -0.115 4.206 4.320 0.001 0.000 0.217 167 A C 2.325 179.766 177.584 -0.237 0.000 1.186 167 A CA 2.013 54.015 52.037 -0.059 0.000 0.624 167 A CB -1.216 17.856 19.000 0.120 0.000 0.822 167 A HN 1.041 nan 8.150 nan 0.000 0.444 168 E N -0.283 119.512 120.200 -0.674 0.000 2.077 168 E HA -0.112 4.239 4.350 0.001 0.000 0.193 168 E C 2.147 178.550 176.600 -0.328 0.000 0.989 168 E CA 1.012 56.878 56.400 -0.891 0.000 0.800 168 E CB -0.266 28.738 29.700 -1.161 0.000 0.746 168 E HN 0.535 nan 8.360 nan 0.000 0.452 169 A N 0.380 123.064 122.820 -0.227 0.000 1.933 169 A HA -0.159 4.162 4.320 0.001 0.000 0.218 169 A C 2.355 179.911 177.584 -0.046 0.000 1.175 169 A CA 1.799 53.767 52.037 -0.114 0.000 0.628 169 A CB -0.510 18.435 19.000 -0.091 0.000 0.814 169 A HN 0.265 nan 8.150 nan 0.000 0.444 170 S N -0.293 115.401 115.700 -0.009 0.000 2.383 170 S HA 0.012 4.483 4.470 0.001 0.000 0.227 170 S C 2.308 177.035 174.600 0.212 0.000 1.026 170 S CA 1.016 59.291 58.200 0.125 0.000 0.981 170 S CB -0.429 62.852 63.200 0.134 0.000 0.818 170 S HN 0.797 nan 8.310 nan 0.000 0.472 171 A N 2.036 124.926 122.820 0.117 0.000 1.940 171 A HA -0.164 4.157 4.320 0.001 0.000 0.219 171 A C 2.144 179.800 177.584 0.120 0.000 1.176 171 A CA 1.425 53.553 52.037 0.151 0.000 0.631 171 A CB -0.465 18.635 19.000 0.167 0.000 0.814 171 A HN 0.430 nan 8.150 nan 0.000 0.446 172 R N -0.655 119.873 120.500 0.046 0.000 2.075 172 R HA -0.040 4.300 4.340 0.001 0.000 0.232 172 R C 1.954 178.242 176.300 -0.020 0.000 1.126 172 R CA 1.314 57.420 56.100 0.011 0.000 0.963 172 R CB -0.406 29.880 30.300 -0.023 0.000 0.858 172 R HN 0.439 nan 8.270 nan 0.000 0.435 173 I N 0.201 120.740 120.570 -0.051 0.000 2.208 173 I HA -0.257 3.913 4.170 0.001 0.000 0.245 173 I C 1.669 177.595 176.117 -0.318 0.000 1.097 173 I CA 1.723 62.896 61.300 -0.211 0.000 1.363 173 I CB -0.607 37.204 38.000 -0.315 0.000 1.051 173 I HN 0.081 nan 8.210 nan 0.000 0.413 174 F N 0.649 120.573 119.950 -0.044 0.000 2.797 174 F HA 0.259 4.786 4.527 0.001 0.000 0.302 174 F C 1.738 177.520 175.800 -0.030 0.000 1.130 174 F CA 0.588 58.559 58.000 -0.049 0.000 1.387 174 F CB -0.341 38.615 39.000 -0.074 0.000 1.107 174 F HN 0.249 nan 8.300 nan 0.000 0.577 175 G N 0.893 109.745 108.800 0.086 0.000 2.198 175 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 175 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 175 G C 0.157 175.104 174.900 0.079 0.000 1.042 175 G CA -0.444 44.691 45.100 0.058 0.000 0.791 175 G HN 0.120 nan 8.290 nan 0.000 0.502 176 R N 0.426 120.989 120.500 0.105 0.000 2.891 176 R HA 0.256 4.597 4.340 0.001 0.000 0.248 176 R C 1.684 178.037 176.300 0.088 0.000 1.439 176 R CA -0.152 56.006 56.100 0.097 0.000 1.288 176 R CB 0.081 30.448 30.300 0.112 0.000 1.212 176 R HN 0.682 nan 8.270 nan 0.000 0.605 177 Q N 0.760 120.601 119.800 0.068 0.000 2.096 177 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 177 Q C 0.997 177.035 176.000 0.064 0.000 0.982 177 Q CA 1.248 57.088 55.803 0.061 0.000 0.850 177 Q CB 0.298 29.064 28.738 0.046 0.000 0.901 177 Q HN 0.401 nan 8.270 nan 0.000 0.422 178 E N 0.126 120.360 120.200 0.058 0.000 2.107 178 E HA -0.101 4.249 4.350 0.001 0.000 0.191 178 E C 2.177 178.808 176.600 0.051 0.000 0.982 178 E CA 0.658 57.087 56.400 0.047 0.000 0.809 178 E CB -0.078 29.646 29.700 0.039 0.000 0.756 178 E HN 0.162 nan 8.360 nan 0.000 0.459 179 V N 1.567 121.525 119.914 0.074 0.000 2.358 179 V HA -0.221 3.900 4.120 0.001 0.000 0.246 179 V C 2.391 178.596 176.094 0.185 0.000 1.047 179 V CA 1.255 63.611 62.300 0.093 0.000 1.035 179 V CB -0.417 31.497 31.823 0.152 0.000 0.658 179 V HN 0.190 nan 8.190 nan 0.000 0.452 180 I N -0.389 120.302 120.570 0.201 0.000 2.264 180 I HA -0.297 3.873 4.170 0.001 0.000 0.248 180 I C 2.523 178.744 176.117 0.173 0.000 1.111 180 I CA 1.683 63.118 61.300 0.224 0.000 1.382 180 I CB -0.422 37.656 38.000 0.130 0.000 1.060 180 I HN 0.266 nan 8.210 nan 0.000 0.418 181 K N 0.368 120.828 120.400 0.100 0.000 2.097 181 K HA -0.145 4.175 4.320 0.001 0.000 0.206 181 K C 2.058 178.684 176.600 0.043 0.000 1.049 181 K CA 1.147 57.472 56.287 0.064 0.000 0.933 181 K CB -0.016 32.508 32.500 0.041 0.000 0.717 181 K HN 0.222 nan 8.250 nan 0.000 0.442 182 I N 0.329 120.900 120.570 0.002 0.000 2.202 182 I HA -0.226 3.945 4.170 0.001 0.000 0.242 182 I C 2.075 178.128 176.117 -0.106 0.000 1.091 182 I CA 1.546 62.787 61.300 -0.097 0.000 1.368 182 I CB -1.039 36.828 38.000 -0.222 0.000 1.058 182 I HN 0.029 nan 8.210 nan 0.000 0.410 183 F N 1.610 121.570 119.950 0.016 0.000 2.161 183 F HA -0.196 4.331 4.527 0.001 0.000 0.300 183 F C 2.720 178.527 175.800 0.012 0.000 1.089 183 F CA 1.614 59.622 58.000 0.014 0.000 1.282 183 F CB -1.352 37.656 39.000 0.013 0.000 1.010 183 F HN 0.054 nan 8.300 nan 0.000 0.485 184 T N -0.631 114.037 114.554 0.190 0.000 2.708 184 T HA -0.179 4.172 4.350 0.001 0.000 0.266 184 T C 1.786 176.530 174.700 0.072 0.000 1.037 184 T CA 1.618 63.784 62.100 0.111 0.000 1.146 184 T CB -0.316 68.602 68.868 0.082 0.000 0.865 184 T HN 0.319 nan 8.240 nan 0.000 0.435 185 E N 0.506 120.736 120.200 0.050 0.000 2.085 185 E HA -0.104 4.247 4.350 0.001 0.000 0.194 185 E C 2.357 178.973 176.600 0.027 0.000 0.994 185 E CA 0.999 57.415 56.400 0.026 0.000 0.801 185 E CB -0.318 29.386 29.700 0.006 0.000 0.743 185 E HN 0.220 nan 8.360 nan 0.000 0.453 186 V N 1.273 121.204 119.914 0.029 0.000 2.295 186 V HA -0.294 3.826 4.120 0.001 0.000 0.246 186 V C 2.467 178.594 176.094 0.055 0.000 1.049 186 V CA 2.201 64.521 62.300 0.034 0.000 1.024 186 V CB -0.497 31.345 31.823 0.032 0.000 0.648 186 V HN 0.214 nan 8.190 nan 0.000 0.447 187 R N 0.436 120.984 120.500 0.080 0.000 2.105 187 R HA -0.137 4.203 4.340 0.001 0.000 0.239 187 R C 2.220 178.546 176.300 0.043 0.000 1.135 187 R CA 1.649 57.789 56.100 0.067 0.000 0.967 187 R CB -0.227 30.118 30.300 0.074 0.000 0.861 187 R HN 0.415 nan 8.270 nan 0.000 0.442 188 R N 0.270 120.793 120.500 0.038 0.000 2.310 188 R HA 0.230 4.571 4.340 0.001 0.000 0.202 188 R C 0.675 176.988 176.300 0.021 0.000 0.933 188 R CA 0.147 56.263 56.100 0.027 0.000 1.054 188 R CB 0.273 30.588 30.300 0.025 0.000 0.985 188 R HN 0.217 nan 8.270 nan 0.000 0.489 189 A N 0.000 122.832 122.820 0.021 0.000 2.254 189 A HA 0.000 4.320 4.320 0.001 0.000 0.244 189 A CA 0.000 52.046 52.037 0.015 0.000 0.836 189 A CB 0.000 19.008 19.000 0.014 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486