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 1x0s_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.712 174.700 0.021 0.000 1.109 5 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 5 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 6 G N 0.873 109.692 108.800 0.031 0.000 2.393 6 G HA2 0.561 4.522 3.960 0.001 0.000 0.311 6 G HA3 0.561 4.522 3.960 0.001 0.000 0.311 6 G C 0.049 175.041 174.900 0.154 0.000 1.067 6 G CA 0.029 45.227 45.100 0.163 0.000 1.000 6 G HN 0.722 nan 8.290 nan 0.000 0.422 7 R N 2.109 122.724 120.500 0.193 0.000 4.290 7 R HA 0.086 4.427 4.340 0.001 0.000 0.036 7 R C -1.188 175.274 176.300 0.269 0.000 0.800 7 R CA 0.600 56.806 56.100 0.175 0.000 2.409 7 R CB -0.378 29.967 30.300 0.074 0.000 1.201 7 R HN 0.368 nan 8.270 nan 0.000 0.471 8 P HA -0.124 nan 4.420 nan 0.000 0.220 8 P C 0.264 177.643 177.300 0.132 0.000 1.148 8 P CA 1.395 64.600 63.100 0.175 0.000 0.803 8 P CB 0.119 31.890 31.700 0.119 0.000 0.782 9 E N 0.054 120.351 120.200 0.162 0.000 2.444 9 E HA -0.056 4.295 4.350 0.001 0.000 0.191 9 E C 1.796 178.399 176.600 0.004 0.000 1.041 9 E CA -0.282 56.180 56.400 0.102 0.000 0.883 9 E CB -1.210 28.655 29.700 0.275 0.000 1.024 9 E HN 0.475 nan 8.360 nan 0.000 0.470 10 W N 1.167 122.452 121.300 -0.025 0.000 2.342 10 W HA -0.165 4.496 4.660 0.001 0.000 0.297 10 W C 1.534 178.004 176.519 -0.082 0.000 1.213 10 W CA 0.558 57.887 57.345 -0.027 0.000 1.251 10 W CB -0.986 28.455 29.460 -0.031 0.000 1.136 10 W HN 0.105 nan 8.180 nan 0.000 0.526 11 I N 0.393 119.914 120.570 -1.749 0.000 2.202 11 I HA -0.237 3.934 4.170 0.001 0.000 0.242 11 I C 2.449 178.053 176.117 -0.855 0.000 1.091 11 I CA 2.206 62.405 61.300 -1.835 0.000 1.368 11 I CB -0.598 36.383 38.000 -1.699 0.000 1.058 11 I HN -0.068 nan 8.210 nan 0.000 0.410 12 W N 0.785 121.877 121.300 -0.347 0.000 2.342 12 W HA -0.184 4.476 4.660 0.000 0.000 0.297 12 W C 2.416 178.886 176.519 -0.083 0.000 1.213 12 W CA 0.321 57.568 57.345 -0.163 0.000 1.251 12 W CB -0.386 29.031 29.460 -0.071 0.000 1.136 12 W HN 0.139 nan 8.180 nan 0.000 0.526 13 L N 0.085 121.368 121.223 0.100 0.000 2.027 13 L HA -0.183 4.158 4.340 0.001 0.000 0.206 13 L C 2.752 179.676 176.870 0.090 0.000 1.074 13 L CA 1.229 56.157 54.840 0.146 0.000 0.745 13 L CB -1.414 40.656 42.059 0.018 0.000 0.898 13 L HN -0.003 nan 8.230 nan 0.000 0.433 14 A N 0.194 122.968 122.820 -0.077 0.000 1.883 14 A HA -0.250 4.071 4.320 0.001 0.000 0.217 14 A C 2.232 179.780 177.584 -0.059 0.000 1.186 14 A CA 1.915 53.904 52.037 -0.080 0.000 0.624 14 A CB -0.765 18.077 19.000 -0.263 0.000 0.822 14 A HN 0.328 nan 8.150 nan 0.000 0.444 15 L N -0.084 121.087 121.223 -0.087 0.000 2.093 15 L HA 0.027 4.368 4.340 0.001 0.000 0.208 15 L C 2.380 179.210 176.870 -0.066 0.000 1.085 15 L CA 2.077 56.894 54.840 -0.038 0.000 0.755 15 L CB -0.955 41.125 42.059 0.036 0.000 0.904 15 L HN 0.314 nan 8.230 nan 0.000 0.435 16 G N -1.808 106.921 108.800 -0.117 0.000 2.433 16 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 16 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 16 G C 1.432 176.073 174.900 -0.431 0.000 1.186 16 G CA 1.135 45.947 45.100 -0.479 0.000 0.779 16 G HN 0.394 nan 8.290 nan 0.000 0.543 17 T N 1.863 116.322 114.554 -0.159 0.000 2.653 17 T HA -0.142 4.209 4.350 0.001 0.000 0.268 17 T C 2.774 177.570 174.700 0.160 0.000 1.035 17 T CA 1.949 64.068 62.100 0.032 0.000 1.154 17 T CB -0.489 68.404 68.868 0.041 0.000 0.862 17 T HN 0.396 nan 8.240 nan 0.000 0.441 18 A N 0.958 123.824 122.820 0.077 0.000 1.902 18 A HA 0.030 4.351 4.320 0.001 0.000 0.217 18 A C 2.354 179.949 177.584 0.019 0.000 1.181 18 A CA 1.213 53.295 52.037 0.075 0.000 0.623 18 A CB -0.828 18.192 19.000 0.034 0.000 0.818 18 A HN 0.480 nan 8.150 nan 0.000 0.443 19 L N -1.094 120.107 121.223 -0.036 0.000 2.046 19 L HA -0.203 4.138 4.340 0.001 0.000 0.208 19 L C 2.841 179.677 176.870 -0.057 0.000 1.077 19 L CA 1.015 55.819 54.840 -0.061 0.000 0.747 19 L CB -0.471 41.538 42.059 -0.084 0.000 0.896 19 L HN 0.331 nan 8.230 nan 0.000 0.432 20 M N -0.345 119.232 119.600 -0.039 0.000 2.067 20 M HA -0.097 4.384 4.480 0.001 0.000 0.260 20 M C 2.453 178.766 176.300 0.022 0.000 1.069 20 M CA 1.916 57.232 55.300 0.027 0.000 1.117 20 M CB -1.970 30.691 32.600 0.101 0.000 1.334 20 M HN 0.288 nan 8.290 nan 0.000 0.407 21 G N 0.584 109.420 108.800 0.060 0.000 2.529 21 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 21 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 21 G C 1.695 176.481 174.900 -0.191 0.000 1.177 21 G CA 0.872 45.829 45.100 -0.239 0.000 0.773 21 G HN 0.415 nan 8.290 nan 0.000 0.573 22 L N 0.768 121.926 121.223 -0.110 0.000 2.093 22 L HA 0.005 4.346 4.340 0.001 0.000 0.208 22 L C 3.217 180.010 176.870 -0.127 0.000 1.085 22 L CA 0.903 55.683 54.840 -0.100 0.000 0.755 22 L CB -0.806 41.207 42.059 -0.077 0.000 0.904 22 L HN 0.359 nan 8.230 nan 0.000 0.435 23 G N -0.382 108.317 108.800 -0.168 0.000 2.440 23 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 23 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 23 G C 1.559 176.226 174.900 -0.389 0.000 1.154 23 G CA 1.421 46.320 45.100 -0.335 0.000 0.767 23 G HN 0.301 nan 8.290 nan 0.000 0.552 24 T N 1.372 115.834 114.554 -0.153 0.000 2.674 24 T HA -0.037 4.314 4.350 0.001 0.000 0.265 24 T C 2.422 177.094 174.700 -0.046 0.000 1.039 24 T CA 0.994 63.069 62.100 -0.042 0.000 1.150 24 T CB -0.325 68.507 68.868 -0.061 0.000 0.864 24 T HN 0.143 nan 8.240 nan 0.000 0.427 25 L N -0.178 120.995 121.223 -0.083 0.000 1.997 25 L HA -0.204 4.137 4.340 0.001 0.000 0.216 25 L C 2.459 179.330 176.870 0.001 0.000 1.074 25 L CA 1.962 56.776 54.840 -0.044 0.000 0.763 25 L CB -0.633 41.395 42.059 -0.051 0.000 0.890 25 L HN 0.295 nan 8.230 nan 0.000 0.434 26 Y N -0.012 120.209 120.300 -0.133 0.000 2.128 26 Y HA -0.292 4.259 4.550 0.002 0.000 0.284 26 Y C 2.287 178.237 175.900 0.084 0.000 1.154 26 Y CA 1.448 59.496 58.100 -0.087 0.000 1.149 26 Y CB -0.395 37.947 38.460 -0.196 0.000 0.976 26 Y HN -0.000 nan 8.280 nan 0.000 0.505 27 F N -0.387 119.485 119.950 -0.131 0.000 2.234 27 F HA -0.147 4.381 4.527 0.001 0.000 0.299 27 F C 2.391 178.158 175.800 -0.055 0.000 1.087 27 F CA 0.740 58.675 58.000 -0.109 0.000 1.340 27 F CB -1.265 37.779 39.000 0.073 0.000 1.031 27 F HN 0.130 nan 8.300 nan 0.000 0.500 28 L N -0.466 120.832 121.223 0.124 0.000 2.005 28 L HA -0.125 4.216 4.340 0.001 0.000 0.207 28 L C 0.895 177.742 176.870 -0.037 0.000 1.072 28 L CA 0.775 55.640 54.840 0.043 0.000 0.744 28 L CB -0.260 41.812 42.059 0.020 0.000 0.895 28 L HN -0.222 nan 8.230 nan 0.000 0.433 29 V N 0.853 120.736 119.914 -0.052 0.000 1.973 29 V HA -0.020 4.101 4.120 0.001 0.000 0.255 29 V C 0.759 176.783 176.094 -0.116 0.000 1.605 29 V CA 0.692 62.954 62.300 -0.064 0.000 1.542 29 V CB -0.419 31.393 31.823 -0.017 0.000 1.504 29 V HN 0.438 nan 8.190 nan 0.000 0.505 30 K N 0.977 121.282 120.400 -0.158 0.000 2.026 30 K HA 0.068 4.389 4.320 0.001 0.000 0.125 30 K C 1.456 177.833 176.600 -0.371 0.000 2.119 30 K CA 0.680 56.859 56.287 -0.179 0.000 1.133 30 K CB -0.060 32.327 32.500 -0.188 0.000 2.262 30 K HN 0.497 nan 8.250 nan 0.000 0.449 31 G N 1.300 109.734 108.800 -0.609 0.000 3.393 31 G HA2 0.139 4.100 3.960 0.001 0.000 0.255 31 G HA3 0.139 4.100 3.960 0.001 0.000 0.255 31 G C 0.956 175.573 174.900 -0.471 0.000 1.097 31 G CA -0.270 44.160 45.100 -1.116 0.000 0.780 31 G HN 0.042 nan 8.290 nan 0.000 0.540 32 M N 0.755 120.197 119.600 -0.264 0.000 2.065 32 M HA -0.021 4.460 4.480 0.001 0.000 0.259 32 M C 1.957 178.192 176.300 -0.108 0.000 1.071 32 M CA 1.641 56.857 55.300 -0.141 0.000 1.109 32 M CB -0.128 32.418 32.600 -0.091 0.000 1.313 32 M HN 0.238 nan 8.290 nan 0.000 0.408 33 G N 0.795 109.539 108.800 -0.094 0.000 4.126 33 G HA2 0.449 4.410 3.960 0.001 0.000 0.282 33 G HA3 0.449 4.410 3.960 0.001 0.000 0.282 33 G C -0.899 173.979 174.900 -0.036 0.000 1.221 33 G CA -0.292 44.778 45.100 -0.051 0.000 1.527 33 G HN 0.138 nan 8.290 nan 0.000 0.612 34 V N 1.610 121.498 119.914 -0.044 0.000 2.326 34 V HA 0.156 4.277 4.120 0.001 0.000 0.281 34 V C 1.212 177.345 176.094 0.064 0.000 1.015 34 V CA -0.097 62.219 62.300 0.028 0.000 0.823 34 V CB 1.039 32.850 31.823 -0.020 0.000 1.009 34 V HN 0.601 nan 8.190 nan 0.000 0.436 35 S N 2.193 117.944 115.700 0.085 0.000 2.371 35 S HA -0.082 4.389 4.470 0.001 0.000 0.224 35 S C 0.928 175.593 174.600 0.109 0.000 1.029 35 S CA 0.384 58.628 58.200 0.074 0.000 0.978 35 S CB -0.221 63.009 63.200 0.050 0.000 0.833 35 S HN 0.738 nan 8.310 nan 0.000 0.466 36 D N 4.661 125.170 120.400 0.182 0.000 2.660 36 D HA 0.009 4.650 4.640 0.001 0.000 0.253 36 D C -1.090 175.312 176.300 0.170 0.000 1.256 36 D CA -1.041 53.095 54.000 0.226 0.000 0.914 36 D CB 0.993 42.072 40.800 0.465 0.000 1.137 36 D HN 0.171 nan 8.370 nan 0.000 0.542 37 P HA -0.175 nan 4.420 nan 0.000 0.217 37 P C 0.632 177.966 177.300 0.058 0.000 1.148 37 P CA 1.077 64.219 63.100 0.070 0.000 0.828 37 P CB 0.481 32.208 31.700 0.045 0.000 0.783 38 D N 0.135 120.583 120.400 0.080 0.000 2.103 38 D HA -0.035 4.606 4.640 0.001 0.000 0.199 38 D C 2.301 178.671 176.300 0.115 0.000 0.978 38 D CA 1.505 55.532 54.000 0.046 0.000 0.829 38 D CB -0.897 39.966 40.800 0.105 0.000 0.981 38 D HN 0.071 nan 8.370 nan 0.000 0.464 39 A N 0.827 123.754 122.820 0.179 0.000 1.933 39 A HA -0.235 4.086 4.320 0.001 0.000 0.218 39 A C 2.002 179.745 177.584 0.265 0.000 1.175 39 A CA 1.577 53.704 52.037 0.149 0.000 0.628 39 A CB -0.540 18.424 19.000 -0.060 0.000 0.814 39 A HN 0.122 nan 8.150 nan 0.000 0.444 40 K N -0.031 120.488 120.400 0.198 0.000 2.063 40 K HA -0.217 4.104 4.320 0.001 0.000 0.208 40 K C 2.024 178.698 176.600 0.124 0.000 1.048 40 K CA 1.898 58.285 56.287 0.167 0.000 0.928 40 K CB -0.205 32.349 32.500 0.090 0.000 0.713 40 K HN 0.469 nan 8.250 nan 0.000 0.442 41 K N -0.371 120.041 120.400 0.019 0.000 2.026 41 K HA -0.135 4.186 4.320 0.001 0.000 0.208 41 K C 2.059 178.615 176.600 -0.074 0.000 1.048 41 K CA 1.801 58.036 56.287 -0.088 0.000 0.929 41 K CB -0.236 32.114 32.500 -0.251 0.000 0.713 41 K HN 0.060 nan 8.250 nan 0.000 0.439 42 F N -0.123 119.803 119.950 -0.040 0.000 2.126 42 F HA -0.211 4.317 4.527 0.001 0.000 0.299 42 F C 2.105 177.807 175.800 -0.164 0.000 1.096 42 F CA 1.347 59.270 58.000 -0.128 0.000 1.255 42 F CB -0.709 38.139 39.000 -0.254 0.000 0.997 42 F HN 0.066 nan 8.300 nan 0.000 0.479 43 Y N -0.497 119.857 120.300 0.090 0.000 2.163 43 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 43 Y C 2.514 178.427 175.900 0.022 0.000 1.136 43 Y CA 1.139 59.242 58.100 0.005 0.000 1.147 43 Y CB -0.911 37.544 38.460 -0.008 0.000 0.987 43 Y HN 0.017 nan 8.280 nan 0.000 0.509 44 A N 0.544 123.472 122.820 0.181 0.000 1.851 44 A HA -0.221 4.099 4.320 0.001 0.000 0.216 44 A C 2.199 179.839 177.584 0.093 0.000 1.195 44 A CA 2.138 54.243 52.037 0.113 0.000 0.622 44 A CB -1.200 17.841 19.000 0.070 0.000 0.831 44 A HN 0.457 nan 8.150 nan 0.000 0.444 45 I N -0.455 120.159 120.570 0.072 0.000 2.091 45 I HA -0.286 3.885 4.170 0.001 0.000 0.239 45 I C 2.672 178.846 176.117 0.096 0.000 1.061 45 I CA 2.016 63.362 61.300 0.078 0.000 1.317 45 I CB -1.011 37.034 38.000 0.075 0.000 1.031 45 I HN 0.299 nan 8.210 nan 0.000 0.401 46 T N -0.059 114.544 114.554 0.081 0.000 2.720 46 T HA -0.178 4.173 4.350 0.001 0.000 0.268 46 T C 1.892 176.648 174.700 0.092 0.000 1.037 46 T CA 2.097 64.221 62.100 0.039 0.000 1.144 46 T CB -0.514 68.271 68.868 -0.139 0.000 0.864 46 T HN 0.393 nan 8.240 nan 0.000 0.444 47 T N 2.343 116.975 114.554 0.130 0.000 2.746 47 T HA 0.054 4.405 4.350 0.001 0.000 0.267 47 T C 1.943 176.770 174.700 0.212 0.000 1.039 47 T CA 0.769 63.023 62.100 0.257 0.000 1.142 47 T CB -0.450 68.558 68.868 0.234 0.000 0.866 47 T HN 0.245 nan 8.240 nan 0.000 0.444 48 L N 0.783 122.095 121.223 0.149 0.000 2.265 48 L HA -0.083 4.258 4.340 0.001 0.000 0.215 48 L C 2.505 179.459 176.870 0.140 0.000 1.117 48 L CA 0.553 55.466 54.840 0.122 0.000 0.782 48 L CB -0.503 41.609 42.059 0.088 0.000 0.914 48 L HN 0.175 nan 8.230 nan 0.000 0.441 49 V N 0.723 120.733 119.914 0.160 0.000 2.237 49 V HA -0.162 3.958 4.120 0.001 0.000 0.245 49 V C -0.144 176.066 176.094 0.195 0.000 1.046 49 V CA 2.165 64.564 62.300 0.164 0.000 1.007 49 V CB -1.671 30.236 31.823 0.139 0.000 0.638 49 V HN 0.379 nan 8.190 nan 0.000 0.445 50 P HA -0.131 nan 4.420 nan 0.000 0.218 50 P C 1.589 179.010 177.300 0.202 0.000 1.149 50 P CA 2.085 65.317 63.100 0.219 0.000 0.817 50 P CB -0.046 31.794 31.700 0.234 0.000 0.785 51 A N 0.411 123.340 122.820 0.180 0.000 1.908 51 A HA -0.165 4.156 4.320 0.001 0.000 0.218 51 A C 2.396 180.108 177.584 0.214 0.000 1.181 51 A CA 1.545 53.683 52.037 0.167 0.000 0.627 51 A CB -1.548 17.522 19.000 0.116 0.000 0.818 51 A HN 0.125 nan 8.150 nan 0.000 0.445 52 I N -0.408 120.263 120.570 0.168 0.000 2.202 52 I HA -0.254 3.917 4.170 0.001 0.000 0.242 52 I C 3.007 179.227 176.117 0.173 0.000 1.091 52 I CA 0.968 62.353 61.300 0.142 0.000 1.368 52 I CB -0.506 37.566 38.000 0.120 0.000 1.058 52 I HN 0.362 nan 8.210 nan 0.000 0.410 53 A N 1.031 123.977 122.820 0.211 0.000 1.958 53 A HA -0.305 4.016 4.320 0.001 0.000 0.221 53 A C 2.250 180.014 177.584 0.300 0.000 1.178 53 A CA 1.903 54.097 52.037 0.262 0.000 0.642 53 A CB -1.107 18.053 19.000 0.267 0.000 0.816 53 A HN 0.503 nan 8.150 nan 0.000 0.453 54 F N 1.859 121.881 119.950 0.120 0.000 2.102 54 F HA -0.199 4.329 4.527 0.001 0.000 0.298 54 F C 2.741 178.595 175.800 0.090 0.000 1.105 54 F CA 2.583 60.638 58.000 0.091 0.000 1.239 54 F CB -0.793 38.236 39.000 0.048 0.000 0.991 54 F HN 0.343 nan 8.300 nan 0.000 0.474 55 T N -1.482 113.069 114.554 -0.004 0.000 2.777 55 T HA -0.197 4.154 4.350 0.001 0.000 0.266 55 T C 1.939 176.538 174.700 -0.168 0.000 1.040 55 T CA 1.493 63.500 62.100 -0.155 0.000 1.141 55 T CB -0.428 68.449 68.868 0.015 0.000 0.868 55 T HN 0.236 nan 8.240 nan 0.000 0.444 56 M N -0.250 119.296 119.600 -0.090 0.000 2.254 56 M HA 0.147 4.628 4.480 0.001 0.000 0.265 56 M C 2.082 178.228 176.300 -0.257 0.000 1.066 56 M CA 1.087 56.280 55.300 -0.178 0.000 1.123 56 M CB -1.157 31.329 32.600 -0.190 0.000 1.388 56 M HN 0.317 nan 8.290 nan 0.000 0.425 57 Y N 0.370 120.532 120.300 -0.230 0.000 2.293 57 Y HA -0.205 4.345 4.550 0.001 0.000 0.291 57 Y C 2.282 178.028 175.900 -0.257 0.000 1.137 57 Y CA 1.064 59.029 58.100 -0.226 0.000 1.202 57 Y CB -0.285 38.090 38.460 -0.141 0.000 0.990 57 Y HN 0.112 nan 8.280 nan 0.000 0.537 58 L N -0.282 120.809 121.223 -0.220 0.000 2.141 58 L HA -0.155 4.186 4.340 0.001 0.000 0.209 58 L C 2.430 179.204 176.870 -0.161 0.000 1.094 58 L CA 2.063 56.747 54.840 -0.260 0.000 0.763 58 L CB -0.914 40.850 42.059 -0.491 0.000 0.908 58 L HN 0.226 nan 8.230 nan 0.000 0.437 59 S N -1.497 114.099 115.700 -0.172 0.000 2.428 59 S HA -0.163 4.307 4.470 0.001 0.000 0.230 59 S C 1.920 176.469 174.600 -0.085 0.000 1.014 59 S CA 1.221 59.364 58.200 -0.095 0.000 0.957 59 S CB -0.523 62.622 63.200 -0.091 0.000 0.784 59 S HN 0.512 nan 8.310 nan 0.000 0.499 60 M N 0.256 119.736 119.600 -0.199 0.000 2.193 60 M HA 0.116 4.597 4.480 0.001 0.000 0.265 60 M C 2.242 178.515 176.300 -0.044 0.000 1.071 60 M CA 1.028 56.204 55.300 -0.207 0.000 1.140 60 M CB -0.487 31.751 32.600 -0.602 0.000 1.369 60 M HN 0.360 nan 8.290 nan 0.000 0.423 61 L N 0.902 122.100 121.223 -0.042 0.000 2.012 61 L HA -0.144 4.197 4.340 0.001 0.000 0.210 61 L C 1.931 178.856 176.870 0.092 0.000 1.073 61 L CA 1.821 56.699 54.840 0.062 0.000 0.748 61 L CB -0.452 41.647 42.059 0.067 0.000 0.891 61 L HN 0.256 nan 8.230 nan 0.000 0.431 62 L N -0.852 120.403 121.223 0.053 0.000 2.610 62 L HA 0.146 4.487 4.340 0.001 0.000 0.232 62 L C 1.667 178.599 176.870 0.103 0.000 1.149 62 L CA 0.625 55.504 54.840 0.066 0.000 0.872 62 L CB -0.816 41.264 42.059 0.034 0.000 0.992 62 L HN 0.601 nan 8.230 nan 0.000 0.447 63 G N -0.910 107.965 108.800 0.125 0.000 2.195 63 G HA2 -0.415 3.546 3.960 0.001 0.000 0.246 63 G HA3 -0.415 3.546 3.960 0.001 0.000 0.246 63 G C 0.684 175.682 174.900 0.163 0.000 0.984 63 G CA 0.522 45.708 45.100 0.144 0.000 0.633 63 G HN 0.329 nan 8.290 nan 0.000 0.525 64 Y N 1.337 121.659 120.300 0.035 0.000 2.133 64 Y HA 0.177 4.728 4.550 0.001 0.000 0.287 64 Y C 2.723 178.643 175.900 0.033 0.000 1.134 64 Y CA 2.810 60.955 58.100 0.075 0.000 1.133 64 Y CB -0.584 37.913 38.460 0.061 0.000 0.987 64 Y HN 0.219 nan 8.280 nan 0.000 0.502 65 G N 0.349 109.055 108.800 -0.157 0.000 2.653 65 G HA2 -0.139 3.822 3.960 0.001 0.000 0.212 65 G HA3 -0.139 3.822 3.960 0.001 0.000 0.212 65 G C 0.348 174.800 174.900 -0.747 0.000 1.138 65 G CA 0.256 44.809 45.100 -0.912 0.000 0.782 65 G HN 0.323 nan 8.290 nan 0.000 0.535 66 L N 0.025 121.163 121.223 -0.141 0.000 2.325 66 L HA 0.727 5.068 4.340 0.001 0.000 0.279 66 L C -0.008 176.907 176.870 0.075 0.000 1.054 66 L CA -0.407 54.370 54.840 -0.104 0.000 0.804 66 L CB 2.244 44.177 42.059 -0.210 0.000 1.200 66 L HN -0.007 nan 8.230 nan 0.000 0.436 67 T N 4.038 118.661 114.554 0.115 0.000 2.804 67 T HA 0.600 4.951 4.350 0.001 0.000 0.290 67 T C -1.178 173.540 174.700 0.030 0.000 1.099 67 T CA -0.777 61.402 62.100 0.133 0.000 1.011 67 T CB 1.342 70.347 68.868 0.229 0.000 1.291 67 T HN 0.471 nan 8.240 nan 0.000 0.523 68 M N 2.817 122.429 119.600 0.020 0.000 2.259 68 M HA 0.536 5.017 4.480 0.001 0.000 0.304 68 M C -1.295 175.020 176.300 0.024 0.000 1.019 68 M CA -0.702 54.597 55.300 -0.001 0.000 0.922 68 M CB 1.426 34.011 32.600 -0.025 0.000 1.600 68 M HN 0.369 nan 8.290 nan 0.000 0.433 69 V N 5.985 125.933 119.914 0.056 0.000 2.495 69 V HA 0.583 4.704 4.120 0.001 0.000 0.298 69 V C -2.237 173.913 176.094 0.095 0.000 1.031 69 V CA -1.440 60.934 62.300 0.124 0.000 0.871 69 V CB 2.329 34.308 31.823 0.261 0.000 0.988 69 V HN 0.593 nan 8.190 nan 0.000 0.432 70 P HA 0.536 nan 4.420 nan 0.000 0.297 70 P C -1.308 176.092 177.300 0.167 0.000 1.331 70 P CA -0.196 62.923 63.100 0.032 0.000 0.803 70 P CB 0.771 32.486 31.700 0.024 0.000 0.929 71 F N -0.507 119.447 119.950 0.006 0.000 2.690 71 F HA 0.576 5.104 4.527 0.001 0.000 0.311 71 F C 0.251 176.035 175.800 -0.026 0.000 1.111 71 F CA -0.295 57.722 58.000 0.028 0.000 1.003 71 F CB 0.523 39.579 39.000 0.094 0.000 1.283 71 F HN 0.556 nan 8.300 nan 0.000 0.442 72 G N 0.690 109.555 108.800 0.108 0.000 2.137 72 G HA2 0.306 4.267 3.960 0.001 0.000 0.237 72 G HA3 0.306 4.267 3.960 0.001 0.000 0.237 72 G C 1.122 175.930 174.900 -0.152 0.000 1.002 72 G CA 0.626 45.637 45.100 -0.148 0.000 0.702 72 G HN 2.896 nan 8.290 nan 0.000 0.515 73 G N -0.717 108.034 108.800 -0.082 0.000 2.272 73 G HA2 0.223 4.184 3.960 0.001 0.000 0.280 73 G HA3 0.223 4.184 3.960 0.001 0.000 0.280 73 G C 0.105 174.939 174.900 -0.110 0.000 1.067 73 G CA 1.513 46.568 45.100 -0.076 0.000 0.902 73 G HN 2.347 nan 8.290 nan 0.000 0.500 74 E N -2.216 117.894 120.200 -0.149 0.000 2.421 74 E HA 0.389 4.740 4.350 0.001 0.000 0.278 74 E C -1.217 175.257 176.600 -0.210 0.000 1.141 74 E CA -1.181 55.118 56.400 -0.168 0.000 0.880 74 E CB 0.270 29.856 29.700 -0.191 0.000 1.381 74 E HN 0.010 nan 8.360 nan 0.000 0.436 75 Q N 0.942 120.639 119.800 -0.172 0.000 2.259 75 Q HA 0.414 4.755 4.340 0.001 0.000 0.249 75 Q C -0.749 175.117 176.000 -0.223 0.000 0.914 75 Q CA -0.195 55.513 55.803 -0.159 0.000 0.904 75 Q CB 1.077 29.756 28.738 -0.098 0.000 1.213 75 Q HN 0.388 nan 8.270 nan 0.000 0.428 76 N N 2.891 121.464 118.700 -0.211 0.000 2.249 76 N HA 0.346 5.087 4.740 0.001 0.000 0.296 76 N C -2.702 172.759 175.510 -0.081 0.000 1.051 76 N CA -1.409 51.515 53.050 -0.209 0.000 0.815 76 N CB 2.665 40.910 38.487 -0.403 0.000 1.487 76 N HN 0.214 nan 8.380 nan 0.000 0.475 77 P HA 0.263 nan 4.420 nan 0.000 0.277 77 P C -0.665 176.561 177.300 -0.124 0.000 1.354 77 P CA -0.118 62.899 63.100 -0.137 0.000 0.891 77 P CB 0.354 31.956 31.700 -0.163 0.000 1.058 78 I N 4.985 125.508 120.570 -0.078 0.000 2.382 78 I HA 0.199 4.370 4.170 0.001 0.000 0.285 78 I C 0.104 176.229 176.117 0.014 0.000 1.007 78 I CA -1.173 60.149 61.300 0.037 0.000 1.142 78 I CB 0.558 38.657 38.000 0.165 0.000 1.289 78 I HN 0.246 nan 8.210 nan 0.000 0.453 79 Y N 6.355 126.697 120.300 0.071 0.000 2.640 79 Y HA 0.031 4.582 4.550 0.001 0.000 0.355 79 Y C 1.376 177.239 175.900 -0.061 0.000 1.088 79 Y CA -0.295 57.744 58.100 -0.101 0.000 1.443 79 Y CB 0.237 38.599 38.460 -0.164 0.000 1.224 79 Y HN 0.628 nan 8.280 nan 0.000 0.516 80 W N 0.927 122.325 121.300 0.163 0.000 2.467 80 W HA -0.003 4.658 4.660 0.001 0.000 0.275 80 W C 1.304 177.878 176.519 0.092 0.000 1.239 80 W CA 0.874 58.346 57.345 0.212 0.000 1.266 80 W CB -0.952 28.566 29.460 0.095 0.000 1.112 80 W HN 0.538 nan 8.180 nan 0.000 0.576 81 A N 2.444 124.829 122.820 -0.725 0.000 2.032 81 A HA -0.251 4.070 4.320 0.001 0.000 0.221 81 A C 2.172 179.420 177.584 -0.560 0.000 1.165 81 A CA 2.074 53.667 52.037 -0.739 0.000 0.645 81 A CB -0.836 17.624 19.000 -0.900 0.000 0.807 81 A HN 0.432 nan 8.150 nan 0.000 0.453 82 R N -1.653 118.359 120.500 -0.814 0.000 2.105 82 R HA -0.189 4.152 4.340 0.001 0.000 0.239 82 R C 1.892 177.227 176.300 -1.609 0.000 1.135 82 R CA 1.820 56.999 56.100 -1.536 0.000 0.967 82 R CB -0.623 28.439 30.300 -2.064 0.000 0.861 82 R HN 0.714 nan 8.270 nan 0.000 0.442 83 Y N 0.880 120.847 120.300 -0.555 0.000 2.263 83 Y HA -0.036 4.514 4.550 0.001 0.000 0.292 83 Y C 2.731 178.574 175.900 -0.094 0.000 1.130 83 Y CA 0.764 58.736 58.100 -0.214 0.000 1.179 83 Y CB -0.468 37.973 38.460 -0.031 0.000 0.998 83 Y HN 0.086 nan 8.280 nan 0.000 0.532 84 A N 0.157 123.037 122.820 0.099 0.000 1.908 84 A HA -0.243 4.078 4.320 0.001 0.000 0.218 84 A C 2.073 179.743 177.584 0.142 0.000 1.181 84 A CA 2.017 54.165 52.037 0.185 0.000 0.627 84 A CB -0.802 18.379 19.000 0.302 0.000 0.818 84 A HN 0.506 nan 8.150 nan 0.000 0.445 85 D N -1.013 119.345 120.400 -0.070 0.000 2.077 85 D HA -0.196 4.445 4.640 0.001 0.000 0.197 85 D C 1.865 178.232 176.300 0.111 0.000 0.983 85 D CA 1.526 55.505 54.000 -0.035 0.000 0.841 85 D CB -0.412 40.213 40.800 -0.292 0.000 0.992 85 D HN 0.517 nan 8.370 nan 0.000 0.450 86 W N 0.926 122.165 121.300 -0.103 0.000 2.305 86 W HA -0.177 4.484 4.660 0.001 0.000 0.308 86 W C 2.494 178.931 176.519 -0.137 0.000 1.226 86 W CA 0.131 57.368 57.345 -0.180 0.000 1.253 86 W CB -1.665 27.603 29.460 -0.321 0.000 1.146 86 W HN 0.149 nan 8.180 nan 0.000 0.507 87 L N -0.717 120.552 121.223 0.077 0.000 2.151 87 L HA -0.265 4.076 4.340 0.001 0.000 0.215 87 L C 2.017 178.700 176.870 -0.310 0.000 1.084 87 L CA 2.035 56.779 54.840 -0.159 0.000 0.764 87 L CB -0.864 41.014 42.059 -0.302 0.000 0.891 87 L HN -0.156 nan 8.230 nan 0.000 0.435 88 F N -2.015 117.980 119.950 0.075 0.000 2.453 88 F HA 0.045 4.573 4.527 0.001 0.000 0.284 88 F C 2.489 178.327 175.800 0.063 0.000 1.065 88 F CA 0.965 59.005 58.000 0.066 0.000 1.411 88 F CB -1.106 37.933 39.000 0.066 0.000 1.131 88 F HN 0.073 nan 8.300 nan 0.000 0.582 89 T N -2.408 112.302 114.554 0.260 0.000 2.821 89 T HA -0.159 4.192 4.350 0.001 0.000 0.267 89 T C 1.967 176.709 174.700 0.069 0.000 1.046 89 T CA 1.761 63.957 62.100 0.160 0.000 1.139 89 T CB -1.209 67.758 68.868 0.165 0.000 0.871 89 T HN 0.323 nan 8.240 nan 0.000 0.454 90 T N 0.647 115.204 114.554 0.005 0.000 2.777 90 T HA 0.022 4.373 4.350 0.001 0.000 0.266 90 T C -0.618 174.152 174.700 0.116 0.000 1.040 90 T CA 0.795 62.866 62.100 -0.049 0.000 1.141 90 T CB -1.633 67.067 68.868 -0.279 0.000 0.868 90 T HN 0.345 nan 8.240 nan 0.000 0.444 91 P HA 0.106 nan 4.420 nan 0.000 0.215 91 P C 1.783 179.155 177.300 0.121 0.000 1.157 91 P CA 0.601 63.770 63.100 0.115 0.000 0.859 91 P CB -0.243 31.511 31.700 0.090 0.000 0.786 92 L N -1.354 119.941 121.223 0.121 0.000 2.013 92 L HA -0.228 4.113 4.340 0.001 0.000 0.212 92 L C 2.455 179.376 176.870 0.085 0.000 1.073 92 L CA 1.577 56.483 54.840 0.109 0.000 0.753 92 L CB -1.053 41.076 42.059 0.117 0.000 0.890 92 L HN -0.036 nan 8.230 nan 0.000 0.432 93 L N -1.290 119.955 121.223 0.035 0.000 2.012 93 L HA -0.271 4.069 4.340 0.001 0.000 0.210 93 L C 2.514 179.413 176.870 0.049 0.000 1.073 93 L CA 0.898 55.682 54.840 -0.094 0.000 0.748 93 L CB -0.504 41.426 42.059 -0.215 0.000 0.891 93 L HN 0.204 nan 8.230 nan 0.000 0.431 94 L N -0.748 120.539 121.223 0.108 0.000 2.012 94 L HA -0.243 4.098 4.340 0.001 0.000 0.210 94 L C 2.383 179.358 176.870 0.175 0.000 1.073 94 L CA 1.569 56.469 54.840 0.100 0.000 0.748 94 L CB -0.867 41.249 42.059 0.096 0.000 0.891 94 L HN 0.145 nan 8.230 nan 0.000 0.431 95 L N -0.577 120.741 121.223 0.157 0.000 2.043 95 L HA -0.259 4.082 4.340 0.001 0.000 0.212 95 L C 2.245 179.227 176.870 0.187 0.000 1.075 95 L CA 1.762 56.692 54.840 0.151 0.000 0.752 95 L CB -0.941 41.179 42.059 0.102 0.000 0.891 95 L HN 0.327 nan 8.230 nan 0.000 0.432 96 D N -0.831 119.711 120.400 0.238 0.000 2.106 96 D HA -0.193 4.448 4.640 0.001 0.000 0.191 96 D C 2.207 178.779 176.300 0.454 0.000 0.997 96 D CA 1.257 55.483 54.000 0.377 0.000 0.834 96 D CB -0.041 41.055 40.800 0.494 0.000 0.956 96 D HN 0.167 nan 8.370 nan 0.000 0.448 97 L N 0.921 122.422 121.223 0.464 0.000 2.042 97 L HA -0.121 4.220 4.340 0.001 0.000 0.210 97 L C 2.539 179.721 176.870 0.520 0.000 1.076 97 L CA 1.305 56.477 54.840 0.554 0.000 0.749 97 L CB -1.624 40.774 42.059 0.564 0.000 0.893 97 L HN -0.053 nan 8.230 nan 0.000 0.432 98 A N -0.620 122.506 122.820 0.511 0.000 1.902 98 A HA -0.152 4.169 4.320 0.001 0.000 0.217 98 A C 2.366 179.951 177.584 0.003 0.000 1.181 98 A CA 1.344 53.516 52.037 0.225 0.000 0.623 98 A CB -0.588 18.577 19.000 0.274 0.000 0.818 98 A HN 0.372 nan 8.150 nan 0.000 0.443 99 L N -1.126 120.136 121.223 0.065 0.000 2.017 99 L HA -0.170 4.171 4.340 0.001 0.000 0.208 99 L C 2.595 179.523 176.870 0.098 0.000 1.073 99 L CA 1.374 56.193 54.840 -0.036 0.000 0.745 99 L CB -0.753 41.131 42.059 -0.292 0.000 0.894 99 L HN 0.469 nan 8.230 nan 0.000 0.432 100 L N -0.217 121.210 121.223 0.340 0.000 2.013 100 L HA -0.190 4.151 4.340 0.001 0.000 0.212 100 L C 2.100 178.981 176.870 0.019 0.000 1.073 100 L CA 1.765 56.797 54.840 0.320 0.000 0.753 100 L CB -0.429 41.783 42.059 0.256 0.000 0.890 100 L HN -0.026 nan 8.230 nan 0.000 0.432 101 V N -0.286 119.537 119.914 -0.152 0.000 3.647 101 V HA 0.080 4.200 4.120 0.001 0.000 0.279 101 V C -0.123 175.757 176.094 -0.356 0.000 1.314 101 V CA 0.517 62.584 62.300 -0.389 0.000 1.125 101 V CB -0.902 30.458 31.823 -0.773 0.000 0.907 101 V HN 0.703 nan 8.190 nan 0.000 0.434 102 D N 0.984 121.242 120.400 -0.236 0.000 2.737 102 D HA -0.161 4.480 4.640 0.001 0.000 0.238 102 D C 0.272 176.412 176.300 -0.267 0.000 1.157 102 D CA 1.094 54.976 54.000 -0.197 0.000 0.694 102 D CB -0.994 39.719 40.800 -0.144 0.000 1.021 102 D HN 0.603 nan 8.370 nan 0.000 0.420 103 A N 0.644 123.258 122.820 -0.344 0.000 2.332 103 A HA 0.389 4.710 4.320 0.001 0.000 0.258 103 A C 0.525 178.017 177.584 -0.153 0.000 1.087 103 A CA -0.400 51.418 52.037 -0.364 0.000 0.802 103 A CB 0.645 19.324 19.000 -0.536 0.000 1.042 103 A HN 0.134 nan 8.150 nan 0.000 0.489 104 D N 0.744 121.085 120.400 -0.097 0.000 2.382 104 D HA 0.094 4.735 4.640 0.001 0.000 0.245 104 D C 1.186 177.489 176.300 0.005 0.000 1.120 104 D CA 0.129 54.108 54.000 -0.035 0.000 0.890 104 D CB 0.854 41.646 40.800 -0.012 0.000 1.201 104 D HN 0.587 nan 8.370 nan 0.000 0.433 105 Q N 1.398 121.202 119.800 0.007 0.000 2.152 105 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 105 Q C 2.003 178.030 176.000 0.045 0.000 0.985 105 Q CA 1.507 57.325 55.803 0.024 0.000 0.863 105 Q CB -0.172 28.575 28.738 0.015 0.000 0.904 105 Q HN 0.676 nan 8.270 nan 0.000 0.422 106 G N 0.618 109.444 108.800 0.044 0.000 2.514 106 G HA2 -0.366 3.595 3.960 0.001 0.000 0.217 106 G HA3 -0.366 3.595 3.960 0.001 0.000 0.217 106 G C 1.443 176.398 174.900 0.091 0.000 1.198 106 G CA 1.551 46.685 45.100 0.058 0.000 0.780 106 G HN 0.441 nan 8.290 nan 0.000 0.565 107 T N 0.438 115.058 114.554 0.111 0.000 2.788 107 T HA -0.076 4.274 4.350 0.001 0.000 0.268 107 T C 2.456 177.271 174.700 0.192 0.000 1.044 107 T CA 1.390 63.594 62.100 0.174 0.000 1.139 107 T CB -0.284 68.710 68.868 0.210 0.000 0.867 107 T HN 0.291 nan 8.240 nan 0.000 0.454 108 I N 0.550 121.217 120.570 0.162 0.000 2.127 108 I HA -0.104 4.067 4.170 0.001 0.000 0.241 108 I C 2.461 178.651 176.117 0.122 0.000 1.075 108 I CA 1.158 62.553 61.300 0.158 0.000 1.334 108 I CB -0.560 37.508 38.000 0.113 0.000 1.040 108 I HN 0.283 nan 8.210 nan 0.000 0.405 109 L N 1.389 122.669 121.223 0.095 0.000 2.012 109 L HA -0.215 4.126 4.340 0.001 0.000 0.210 109 L C 2.588 179.507 176.870 0.082 0.000 1.073 109 L CA 2.287 57.171 54.840 0.074 0.000 0.748 109 L CB -0.840 41.252 42.059 0.056 0.000 0.891 109 L HN 0.218 nan 8.230 nan 0.000 0.431 110 A N -1.033 121.850 122.820 0.105 0.000 1.902 110 A HA -0.187 4.133 4.320 0.001 0.000 0.217 110 A C 2.204 179.887 177.584 0.165 0.000 1.181 110 A CA 1.952 54.062 52.037 0.121 0.000 0.623 110 A CB -0.897 18.208 19.000 0.175 0.000 0.818 110 A HN 0.436 nan 8.150 nan 0.000 0.443 111 L N -0.457 120.877 121.223 0.185 0.000 2.056 111 L HA -0.111 4.229 4.340 0.001 0.000 0.207 111 L C 2.587 179.532 176.870 0.125 0.000 1.078 111 L CA 1.496 56.437 54.840 0.168 0.000 0.749 111 L CB -0.550 41.578 42.059 0.116 0.000 0.901 111 L HN 0.206 nan 8.230 nan 0.000 0.433 112 V N -0.558 119.418 119.914 0.103 0.000 2.343 112 V HA -0.216 3.905 4.120 0.001 0.000 0.247 112 V C 2.539 178.665 176.094 0.054 0.000 1.051 112 V CA 1.767 64.114 62.300 0.078 0.000 1.036 112 V CB -1.467 30.397 31.823 0.069 0.000 0.654 112 V HN 0.583 nan 8.190 nan 0.000 0.451 113 G N -0.210 108.618 108.800 0.047 0.000 2.459 113 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 113 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 113 G C 1.815 176.722 174.900 0.012 0.000 1.183 113 G CA 1.201 46.311 45.100 0.017 0.000 0.776 113 G HN 0.610 nan 8.290 nan 0.000 0.552 114 A N 0.716 123.557 122.820 0.035 0.000 1.892 114 A HA -0.185 4.136 4.320 0.001 0.000 0.218 114 A C 2.144 179.759 177.584 0.052 0.000 1.188 114 A CA 2.307 54.370 52.037 0.043 0.000 0.631 114 A CB -0.693 18.405 19.000 0.163 0.000 0.822 114 A HN 0.381 nan 8.150 nan 0.000 0.447 115 D N -0.645 119.800 120.400 0.074 0.000 2.084 115 D HA -0.109 4.531 4.640 0.001 0.000 0.194 115 D C 2.149 178.448 176.300 -0.001 0.000 0.990 115 D CA 1.669 55.703 54.000 0.057 0.000 0.826 115 D CB -0.514 40.339 40.800 0.087 0.000 0.971 115 D HN 0.356 nan 8.370 nan 0.000 0.453 116 G N 0.981 109.773 108.800 -0.012 0.000 2.440 116 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 116 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 116 G C 2.000 176.875 174.900 -0.041 0.000 1.154 116 G CA 0.583 45.657 45.100 -0.045 0.000 0.767 116 G HN 0.347 nan 8.290 nan 0.000 0.552 117 I N 0.174 120.726 120.570 -0.029 0.000 2.202 117 I HA -0.156 4.015 4.170 0.001 0.000 0.242 117 I C 2.783 178.882 176.117 -0.031 0.000 1.091 117 I CA 1.205 62.487 61.300 -0.029 0.000 1.368 117 I CB -0.239 37.746 38.000 -0.025 0.000 1.058 117 I HN 0.230 nan 8.210 nan 0.000 0.410 118 M N 0.868 120.451 119.600 -0.029 0.000 2.088 118 M HA -0.273 4.208 4.480 0.001 0.000 0.256 118 M C 2.214 178.488 176.300 -0.045 0.000 1.071 118 M CA 2.158 57.428 55.300 -0.051 0.000 1.097 118 M CB -0.014 32.557 32.600 -0.049 0.000 1.315 118 M HN 0.106 nan 8.290 nan 0.000 0.406 119 I N 0.102 120.663 120.570 -0.016 0.000 2.286 119 I HA -0.086 4.085 4.170 0.001 0.000 0.245 119 I C 2.742 178.882 176.117 0.038 0.000 1.104 119 I CA 1.461 62.807 61.300 0.078 0.000 1.397 119 I CB -2.465 35.597 38.000 0.104 0.000 1.072 119 I HN 0.411 nan 8.210 nan 0.000 0.417 120 G N 0.936 109.715 108.800 -0.035 0.000 2.476 120 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 120 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 120 G C 1.669 176.470 174.900 -0.166 0.000 1.164 120 G CA 1.744 46.785 45.100 -0.099 0.000 0.768 120 G HN 0.351 nan 8.290 nan 0.000 0.560 121 T N 0.941 115.429 114.554 -0.111 0.000 2.708 121 T HA -0.043 4.308 4.350 0.001 0.000 0.266 121 T C 2.502 177.108 174.700 -0.156 0.000 1.037 121 T CA 1.510 63.554 62.100 -0.094 0.000 1.146 121 T CB -0.674 68.224 68.868 0.049 0.000 0.865 121 T HN 0.379 nan 8.240 nan 0.000 0.435 122 G N 1.532 110.254 108.800 -0.130 0.000 2.440 122 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 122 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 122 G C 1.540 176.237 174.900 -0.339 0.000 1.154 122 G CA 0.946 45.954 45.100 -0.152 0.000 0.767 122 G HN 0.433 nan 8.290 nan 0.000 0.552 123 L N 0.797 121.697 121.223 -0.538 0.000 1.994 123 L HA 0.019 4.360 4.340 0.001 0.000 0.208 123 L C 2.858 179.392 176.870 -0.559 0.000 1.071 123 L CA 1.546 55.809 54.840 -0.961 0.000 0.745 123 L CB -0.789 40.960 42.059 -0.516 0.000 0.892 123 L HN 0.065 nan 8.230 nan 0.000 0.431 124 V N 0.632 120.249 119.914 -0.495 0.000 2.287 124 V HA -0.274 3.846 4.120 0.001 0.000 0.248 124 V C 2.660 178.435 176.094 -0.532 0.000 1.053 124 V CA 1.997 63.931 62.300 -0.610 0.000 1.027 124 V CB -1.655 29.559 31.823 -1.015 0.000 0.646 124 V HN 0.683 nan 8.190 nan 0.000 0.447 125 G N -0.406 108.162 108.800 -0.388 0.000 2.491 125 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 125 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 125 G C 1.735 176.732 174.900 0.163 0.000 1.180 125 G CA 1.110 46.227 45.100 0.029 0.000 0.774 125 G HN 0.666 nan 8.290 nan 0.000 0.562 126 A N -0.068 122.889 122.820 0.228 0.000 2.131 126 A HA 0.123 4.444 4.320 0.001 0.000 0.220 126 A C 2.242 179.835 177.584 0.015 0.000 1.158 126 A CA 1.343 53.501 52.037 0.201 0.000 0.665 126 A CB -0.227 18.882 19.000 0.182 0.000 0.795 126 A HN 0.418 nan 8.150 nan 0.000 0.460 127 L N -0.612 120.567 121.223 -0.073 0.000 2.638 127 L HA 0.083 4.424 4.340 0.001 0.000 0.232 127 L C 1.051 177.897 176.870 -0.040 0.000 1.099 127 L CA 0.408 55.215 54.840 -0.056 0.000 0.883 127 L CB -0.328 41.663 42.059 -0.114 0.000 1.136 127 L HN 0.399 nan 8.230 nan 0.000 0.492 128 T N -2.035 112.486 114.554 -0.056 0.000 2.928 128 T HA 0.036 4.387 4.350 0.001 0.000 0.305 128 T C 0.872 175.602 174.700 0.050 0.000 1.035 128 T CA -0.175 61.946 62.100 0.034 0.000 1.145 128 T CB 1.179 70.149 68.868 0.169 0.000 0.963 128 T HN 0.146 nan 8.240 nan 0.000 0.545 129 K N 1.730 122.195 120.400 0.109 0.000 2.228 129 K HA 0.086 4.407 4.320 0.001 0.000 0.202 129 K C 0.398 177.087 176.600 0.149 0.000 1.051 129 K CA 0.300 56.676 56.287 0.149 0.000 0.960 129 K CB 0.194 32.769 32.500 0.125 0.000 0.743 129 K HN 0.491 nan 8.250 nan 0.000 0.458 130 V N 3.198 123.167 119.914 0.092 0.000 2.381 130 V HA -0.076 4.045 4.120 0.001 0.000 0.257 130 V C 0.908 177.012 176.094 0.018 0.000 1.057 130 V CA -0.068 62.212 62.300 -0.034 0.000 1.013 130 V CB -0.441 31.123 31.823 -0.432 0.000 1.069 130 V HN 0.230 nan 8.190 nan 0.000 0.484 131 Y N 4.754 125.045 120.300 -0.015 0.000 2.038 131 Y HA -0.405 4.146 4.550 0.001 0.000 0.266 131 Y C 2.704 178.609 175.900 0.008 0.000 1.220 131 Y CA 2.543 60.632 58.100 -0.019 0.000 1.107 131 Y CB -0.466 38.104 38.460 0.184 0.000 0.932 131 Y HN 0.615 nan 8.280 nan 0.000 0.500 132 S N -1.002 114.758 115.700 0.100 0.000 2.372 132 S HA -0.268 4.203 4.470 0.001 0.000 0.227 132 S C 1.923 176.644 174.600 0.202 0.000 1.044 132 S CA 1.816 60.086 58.200 0.117 0.000 1.050 132 S CB -0.749 62.465 63.200 0.025 0.000 0.901 132 S HN 0.608 nan 8.310 nan 0.000 0.447 133 Y N 1.743 122.067 120.300 0.040 0.000 2.352 133 Y HA 0.079 4.629 4.550 0.001 0.000 0.292 133 Y C 2.423 178.347 175.900 0.039 0.000 1.136 133 Y CA 0.588 58.702 58.100 0.023 0.000 1.227 133 Y CB -0.861 37.660 38.460 0.102 0.000 0.991 133 Y HN 0.328 nan 8.280 nan 0.000 0.545 134 R N -1.012 119.534 120.500 0.076 0.000 2.139 134 R HA -0.189 4.152 4.340 0.001 0.000 0.243 134 R C 1.784 178.052 176.300 -0.054 0.000 1.145 134 R CA 1.664 57.752 56.100 -0.021 0.000 0.976 134 R CB -0.636 29.365 30.300 -0.499 0.000 0.866 134 R HN 0.236 nan 8.270 nan 0.000 0.449 135 F N -0.346 119.686 119.950 0.138 0.000 2.456 135 F HA -0.053 4.475 4.527 0.001 0.000 0.298 135 F C 2.195 178.095 175.800 0.167 0.000 1.104 135 F CA 0.415 58.494 58.000 0.131 0.000 1.435 135 F CB -0.331 38.642 39.000 -0.045 0.000 1.078 135 F HN -0.231 nan 8.300 nan 0.000 0.546 136 V N -1.192 118.811 119.914 0.148 0.000 2.283 136 V HA -0.281 3.840 4.120 0.001 0.000 0.243 136 V C 2.038 178.076 176.094 -0.093 0.000 1.039 136 V CA 1.603 63.863 62.300 -0.066 0.000 1.016 136 V CB -0.975 30.624 31.823 -0.374 0.000 0.650 136 V HN 0.376 nan 8.190 nan 0.000 0.449 137 W N -0.943 120.385 121.300 0.047 0.000 2.325 137 W HA -0.257 4.404 4.660 0.001 0.000 0.299 137 W C 2.465 178.945 176.519 -0.065 0.000 1.215 137 W CA 1.333 58.658 57.345 -0.033 0.000 1.244 137 W CB -0.563 28.861 29.460 -0.059 0.000 1.140 137 W HN 0.392 nan 8.180 nan 0.000 0.523 138 W N 1.047 122.323 121.300 -0.040 0.000 2.358 138 W HA -0.192 4.469 4.660 0.002 0.000 0.303 138 W C 2.407 178.884 176.519 -0.069 0.000 1.208 138 W CA 2.835 60.053 57.345 -0.211 0.000 1.274 138 W CB -0.693 28.705 29.460 -0.103 0.000 1.138 138 W HN -0.136 nan 8.180 nan 0.000 0.515 139 A N 0.692 123.681 122.820 0.281 0.000 1.865 139 A HA -0.218 4.103 4.320 0.001 0.000 0.217 139 A C 2.018 179.522 177.584 -0.133 0.000 1.191 139 A CA 2.285 54.364 52.037 0.071 0.000 0.623 139 A CB -1.123 17.985 19.000 0.180 0.000 0.826 139 A HN 0.401 nan 8.150 nan 0.000 0.444 140 I N -0.715 119.810 120.570 -0.075 0.000 2.142 140 I HA -0.242 3.929 4.170 0.001 0.000 0.240 140 I C 2.841 178.891 176.117 -0.111 0.000 1.078 140 I CA 1.615 62.870 61.300 -0.075 0.000 1.343 140 I CB -0.486 37.505 38.000 -0.014 0.000 1.046 140 I HN 0.430 nan 8.210 nan 0.000 0.405 141 S N 0.316 115.934 115.700 -0.137 0.000 2.374 141 S HA -0.217 4.254 4.470 0.001 0.000 0.227 141 S C 2.048 176.483 174.600 -0.274 0.000 1.037 141 S CA 2.417 60.501 58.200 -0.193 0.000 1.024 141 S CB -0.413 62.635 63.200 -0.254 0.000 0.861 141 S HN 0.461 nan 8.310 nan 0.000 0.456 142 T N 1.835 116.111 114.554 -0.463 0.000 2.821 142 T HA 0.112 4.463 4.350 0.001 0.000 0.267 142 T C 2.099 176.652 174.700 -0.245 0.000 1.046 142 T CA 1.135 62.951 62.100 -0.474 0.000 1.139 142 T CB -0.678 67.657 68.868 -0.888 0.000 0.871 142 T HN 0.535 nan 8.240 nan 0.000 0.454 143 A N 1.739 124.440 122.820 -0.198 0.000 1.883 143 A HA 0.096 4.417 4.320 0.001 0.000 0.217 143 A C 2.675 180.242 177.584 -0.029 0.000 1.186 143 A CA 1.929 53.910 52.037 -0.093 0.000 0.624 143 A CB -1.239 17.712 19.000 -0.081 0.000 0.822 143 A HN 0.503 nan 8.150 nan 0.000 0.444 144 A N -0.674 122.122 122.820 -0.041 0.000 1.883 144 A HA -0.196 4.125 4.320 0.001 0.000 0.217 144 A C 2.303 179.935 177.584 0.079 0.000 1.186 144 A CA 2.068 54.114 52.037 0.015 0.000 0.624 144 A CB -0.628 18.361 19.000 -0.018 0.000 0.822 144 A HN 0.602 nan 8.150 nan 0.000 0.444 145 M N -0.413 119.197 119.600 0.017 0.000 2.073 145 M HA -0.195 4.286 4.480 0.001 0.000 0.258 145 M C 2.118 178.471 176.300 0.087 0.000 1.070 145 M CA 2.007 57.347 55.300 0.067 0.000 1.103 145 M CB -0.448 32.155 32.600 0.006 0.000 1.321 145 M HN 0.455 nan 8.290 nan 0.000 0.405 146 L N -0.834 120.418 121.223 0.048 0.000 2.043 146 L HA -0.287 4.054 4.340 0.001 0.000 0.212 146 L C 2.567 179.499 176.870 0.104 0.000 1.075 146 L CA 1.829 56.705 54.840 0.060 0.000 0.752 146 L CB -1.101 40.977 42.059 0.032 0.000 0.891 146 L HN 0.404 nan 8.230 nan 0.000 0.432 147 Y N 0.690 121.004 120.300 0.022 0.000 2.128 147 Y HA -0.287 4.263 4.550 0.001 0.000 0.284 147 Y C 2.380 178.337 175.900 0.095 0.000 1.154 147 Y CA 1.620 59.744 58.100 0.040 0.000 1.149 147 Y CB -0.213 38.246 38.460 -0.002 0.000 0.976 147 Y HN 0.013 nan 8.280 nan 0.000 0.505 148 I N -0.178 120.413 120.570 0.035 0.000 2.127 148 I HA -0.363 3.808 4.170 0.001 0.000 0.241 148 I C 2.339 178.337 176.117 -0.197 0.000 1.075 148 I CA 1.642 62.890 61.300 -0.087 0.000 1.334 148 I CB -0.532 37.485 38.000 0.027 0.000 1.040 148 I HN 0.253 nan 8.210 nan 0.000 0.405 149 L N -0.661 120.487 121.223 -0.126 0.000 2.191 149 L HA -0.256 4.085 4.340 0.001 0.000 0.212 149 L C 2.605 179.425 176.870 -0.083 0.000 1.103 149 L CA 1.306 56.050 54.840 -0.160 0.000 0.769 149 L CB -0.776 41.222 42.059 -0.101 0.000 0.908 149 L HN 0.301 nan 8.230 nan 0.000 0.438 150 Y N 0.518 120.748 120.300 -0.118 0.000 2.109 150 Y HA -0.228 4.323 4.550 0.001 0.000 0.285 150 Y C 2.464 178.373 175.900 0.015 0.000 1.131 150 Y CA 1.816 59.937 58.100 0.034 0.000 1.121 150 Y CB -0.335 38.124 38.460 -0.001 0.000 0.987 150 Y HN -0.186 nan 8.280 nan 0.000 0.495 151 V N 0.904 120.790 119.914 -0.046 0.000 2.324 151 V HA -0.359 3.762 4.120 0.001 0.000 0.250 151 V C 2.501 178.483 176.094 -0.187 0.000 1.060 151 V CA 2.141 64.372 62.300 -0.116 0.000 1.042 151 V CB -0.927 30.758 31.823 -0.230 0.000 0.650 151 V HN 0.480 nan 8.190 nan 0.000 0.450 152 L N -1.596 119.420 121.223 -0.344 0.000 1.994 152 L HA -0.193 4.148 4.340 0.001 0.000 0.208 152 L C 2.380 179.191 176.870 -0.099 0.000 1.071 152 L CA 1.961 56.572 54.840 -0.381 0.000 0.745 152 L CB -0.580 41.227 42.059 -0.421 0.000 0.892 152 L HN 0.303 nan 8.230 nan 0.000 0.431 153 F N -0.257 119.469 119.950 -0.374 0.000 2.113 153 F HA -0.216 4.312 4.527 0.002 0.000 0.297 153 F C 2.014 177.429 175.800 -0.641 0.000 1.103 153 F CA 1.698 59.356 58.000 -0.570 0.000 1.248 153 F CB -0.096 38.353 39.000 -0.918 0.000 0.999 153 F HN -0.107 nan 8.300 nan 0.000 0.475 154 F N -1.066 118.785 119.950 -0.164 0.000 2.505 154 F HA 0.267 4.795 4.527 0.001 0.000 0.289 154 F C 2.427 178.141 175.800 -0.144 0.000 1.101 154 F CA 0.713 58.576 58.000 -0.228 0.000 1.446 154 F CB -1.291 37.476 39.000 -0.389 0.000 1.123 154 F HN -0.070 nan 8.300 nan 0.000 0.564 155 G N -0.110 108.727 108.800 0.062 0.000 2.456 155 G HA2 -0.168 3.793 3.960 0.001 0.000 0.213 155 G HA3 -0.168 3.793 3.960 0.001 0.000 0.213 155 G C 1.514 176.513 174.900 0.165 0.000 1.215 155 G CA 0.422 45.603 45.100 0.134 0.000 0.805 155 G HN 0.116 nan 8.290 nan 0.000 0.537 156 F N 1.907 121.795 119.950 -0.105 0.000 2.126 156 F HA -0.050 4.478 4.527 0.002 0.000 0.299 156 F C 3.137 178.712 175.800 -0.375 0.000 1.096 156 F CA 1.497 59.361 58.000 -0.227 0.000 1.255 156 F CB -1.028 37.915 39.000 -0.095 0.000 0.997 156 F HN 0.057 nan 8.300 nan 0.000 0.479 157 T N -1.197 113.398 114.554 0.069 0.000 2.665 157 T HA -0.266 4.085 4.350 0.001 0.000 0.268 157 T C 2.341 176.975 174.700 -0.110 0.000 1.035 157 T CA 1.769 63.889 62.100 0.033 0.000 1.151 157 T CB -0.706 68.094 68.868 -0.114 0.000 0.862 157 T HN 0.275 nan 8.240 nan 0.000 0.438 158 S N 0.590 116.237 115.700 -0.088 0.000 2.365 158 S HA -0.163 4.308 4.470 0.001 0.000 0.225 158 S C 2.082 176.601 174.600 -0.135 0.000 1.039 158 S CA 1.228 59.379 58.200 -0.082 0.000 1.033 158 S CB -0.245 62.931 63.200 -0.039 0.000 0.887 158 S HN 0.323 nan 8.310 nan 0.000 0.447 159 K N 0.618 120.894 120.400 -0.207 0.000 2.211 159 K HA 0.073 4.394 4.320 0.001 0.000 0.203 159 K C 2.187 178.608 176.600 -0.299 0.000 1.050 159 K CA 0.925 57.051 56.287 -0.269 0.000 0.945 159 K CB -0.419 31.848 32.500 -0.389 0.000 0.732 159 K HN 0.477 nan 8.250 nan 0.000 0.451 160 A N 0.935 123.537 122.820 -0.363 0.000 1.968 160 A HA -0.120 4.201 4.320 0.001 0.000 0.217 160 A C 1.827 179.318 177.584 -0.156 0.000 1.169 160 A CA 1.126 52.971 52.037 -0.320 0.000 0.638 160 A CB -0.184 18.586 19.000 -0.383 0.000 0.812 160 A HN 0.135 nan 8.150 nan 0.000 0.446 161 E N 0.518 120.644 120.200 -0.123 0.000 2.401 161 E HA -0.108 4.243 4.350 0.001 0.000 0.199 161 E C 2.046 178.604 176.600 -0.070 0.000 1.023 161 E CA 1.220 57.575 56.400 -0.076 0.000 0.859 161 E CB -0.216 29.446 29.700 -0.063 0.000 0.780 161 E HN 0.756 nan 8.360 nan 0.000 0.523 162 S N -1.400 114.247 115.700 -0.089 0.000 2.517 162 S HA 0.149 4.620 4.470 0.001 0.000 0.214 162 S C 0.907 175.466 174.600 -0.068 0.000 0.991 162 S CA -0.281 57.875 58.200 -0.074 0.000 0.906 162 S CB 0.155 63.306 63.200 -0.082 0.000 0.789 162 S HN -0.042 nan 8.310 nan 0.000 0.513 163 M N 2.534 122.087 119.600 -0.078 0.000 2.219 163 M HA 0.371 4.852 4.480 0.001 0.000 0.280 163 M C 0.652 176.928 176.300 -0.040 0.000 1.189 163 M CA -0.423 54.841 55.300 -0.061 0.000 1.010 163 M CB 0.221 32.776 32.600 -0.075 0.000 1.422 163 M HN 0.344 nan 8.290 nan 0.000 0.504 164 R N 1.455 121.939 120.500 -0.026 0.000 2.594 164 R HA 0.210 4.551 4.340 0.001 0.000 0.272 164 R C -1.893 174.396 176.300 -0.017 0.000 1.074 164 R CA -0.990 55.099 56.100 -0.017 0.000 1.105 164 R CB -0.342 29.955 30.300 -0.006 0.000 1.008 164 R HN 0.325 nan 8.270 nan 0.000 0.472 165 P HA -0.287 nan 4.420 nan 0.000 0.218 165 P C 0.444 177.736 177.300 -0.013 0.000 1.152 165 P CA 1.682 64.773 63.100 -0.014 0.000 0.857 165 P CB 0.101 31.794 31.700 -0.012 0.000 0.787 166 E N -0.412 119.782 120.200 -0.011 0.000 2.038 166 E HA -0.131 4.220 4.350 0.001 0.000 0.195 166 E C 2.176 178.762 176.600 -0.024 0.000 1.000 166 E CA 1.432 57.824 56.400 -0.015 0.000 0.803 166 E CB -0.494 29.204 29.700 -0.004 0.000 0.750 166 E HN 0.068 nan 8.360 nan 0.000 0.448 167 V N 1.222 121.122 119.914 -0.023 0.000 2.343 167 V HA -0.267 3.854 4.120 0.001 0.000 0.247 167 V C 2.313 178.415 176.094 0.012 0.000 1.051 167 V CA 1.757 64.041 62.300 -0.025 0.000 1.036 167 V CB -0.788 31.015 31.823 -0.033 0.000 0.654 167 V HN 0.331 nan 8.190 nan 0.000 0.451 168 A N 1.016 123.839 122.820 0.004 0.000 1.883 168 A HA -0.248 4.073 4.320 0.001 0.000 0.217 168 A C 2.558 180.178 177.584 0.060 0.000 1.186 168 A CA 2.663 54.720 52.037 0.033 0.000 0.624 168 A CB -0.827 18.172 19.000 -0.001 0.000 0.822 168 A HN 0.694 nan 8.150 nan 0.000 0.444 169 S N -1.082 114.625 115.700 0.011 0.000 2.371 169 S HA -0.134 4.337 4.470 0.001 0.000 0.224 169 S C 1.889 176.466 174.600 -0.039 0.000 1.029 169 S CA 1.783 59.974 58.200 -0.015 0.000 0.978 169 S CB -1.235 61.950 63.200 -0.026 0.000 0.833 169 S HN 0.492 nan 8.310 nan 0.000 0.466 170 T N 2.066 116.594 114.554 -0.043 0.000 2.708 170 T HA -0.029 4.321 4.350 0.001 0.000 0.266 170 T C 1.333 175.971 174.700 -0.103 0.000 1.037 170 T CA 1.490 63.532 62.100 -0.097 0.000 1.146 170 T CB -0.675 68.116 68.868 -0.128 0.000 0.865 170 T HN 0.430 nan 8.240 nan 0.000 0.435 171 F N 2.672 122.536 119.950 -0.143 0.000 2.095 171 F HA -0.153 4.375 4.527 0.002 0.000 0.298 171 F C 2.118 177.847 175.800 -0.118 0.000 1.104 171 F CA 1.303 59.230 58.000 -0.121 0.000 1.232 171 F CB -0.244 38.706 39.000 -0.083 0.000 0.987 171 F HN -0.121 nan 8.300 nan 0.000 0.475 172 K N 0.468 120.749 120.400 -0.200 0.000 2.044 172 K HA -0.155 4.166 4.320 0.001 0.000 0.210 172 K C 2.242 178.660 176.600 -0.303 0.000 1.049 172 K CA 1.704 57.825 56.287 -0.277 0.000 0.927 172 K CB -1.213 31.221 32.500 -0.111 0.000 0.713 172 K HN 0.297 nan 8.250 nan 0.000 0.443 173 V N 2.016 121.793 119.914 -0.228 0.000 2.237 173 V HA -0.243 3.878 4.120 0.001 0.000 0.245 173 V C 2.581 178.523 176.094 -0.254 0.000 1.046 173 V CA 1.596 63.779 62.300 -0.196 0.000 1.007 173 V CB -0.561 31.166 31.823 -0.159 0.000 0.638 173 V HN 0.200 nan 8.190 nan 0.000 0.445 174 L N -0.397 120.615 121.223 -0.352 0.000 2.013 174 L HA -0.258 4.083 4.340 0.001 0.000 0.212 174 L C 2.805 179.468 176.870 -0.345 0.000 1.073 174 L CA 2.119 56.719 54.840 -0.399 0.000 0.753 174 L CB -0.657 41.094 42.059 -0.514 0.000 0.890 174 L HN 0.302 nan 8.230 nan 0.000 0.432 175 R N 0.264 120.396 120.500 -0.614 0.000 2.080 175 R HA -0.193 4.147 4.340 0.001 0.000 0.236 175 R C 2.128 178.269 176.300 -0.264 0.000 1.137 175 R CA 2.038 57.782 56.100 -0.593 0.000 0.943 175 R CB -0.197 29.534 30.300 -0.949 0.000 0.846 175 R HN 0.432 nan 8.270 nan 0.000 0.431 176 N N 0.119 118.700 118.700 -0.200 0.000 2.120 176 N HA -0.133 4.608 4.740 0.001 0.000 0.188 176 N C 1.849 177.325 175.510 -0.057 0.000 1.024 176 N CA 1.323 54.327 53.050 -0.077 0.000 0.852 176 N CB -0.403 38.048 38.487 -0.059 0.000 1.003 176 N HN 0.077 nan 8.380 nan 0.000 0.424 177 V N 1.208 121.088 119.914 -0.057 0.000 2.343 177 V HA -0.203 3.918 4.120 0.001 0.000 0.247 177 V C 2.673 178.812 176.094 0.075 0.000 1.051 177 V CA 2.185 64.499 62.300 0.022 0.000 1.036 177 V CB -1.087 30.763 31.823 0.045 0.000 0.654 177 V HN 0.554 nan 8.190 nan 0.000 0.451 178 T N -2.151 112.412 114.554 0.015 0.000 2.812 178 T HA -0.109 4.242 4.350 0.001 0.000 0.264 178 T C 1.853 176.441 174.700 -0.187 0.000 1.042 178 T CA 1.547 63.594 62.100 -0.088 0.000 1.140 178 T CB -0.334 68.301 68.868 -0.388 0.000 0.870 178 T HN 0.190 nan 8.240 nan 0.000 0.445 179 V N 1.557 121.362 119.914 -0.182 0.000 2.287 179 V HA -0.145 3.976 4.120 0.001 0.000 0.248 179 V C 2.972 179.055 176.094 -0.018 0.000 1.053 179 V CA 1.767 63.984 62.300 -0.138 0.000 1.027 179 V CB -0.747 30.990 31.823 -0.143 0.000 0.646 179 V HN 0.424 nan 8.190 nan 0.000 0.447 180 V N -0.531 119.385 119.914 0.004 0.000 2.307 180 V HA -0.236 3.885 4.120 0.001 0.000 0.245 180 V C 2.272 178.436 176.094 0.116 0.000 1.045 180 V CA 1.940 64.264 62.300 0.040 0.000 1.024 180 V CB -0.487 31.350 31.823 0.023 0.000 0.651 180 V HN 0.411 nan 8.190 nan 0.000 0.449 181 L N -1.807 119.525 121.223 0.182 0.000 2.005 181 L HA -0.176 4.165 4.340 0.001 0.000 0.207 181 L C 2.506 179.630 176.870 0.423 0.000 1.072 181 L CA 1.924 56.924 54.840 0.267 0.000 0.744 181 L CB -0.591 41.662 42.059 0.323 0.000 0.895 181 L HN 0.384 nan 8.230 nan 0.000 0.433 182 W N 0.604 121.989 121.300 0.141 0.000 2.321 182 W HA -0.238 4.422 4.660 0.001 0.000 0.306 182 W C 3.014 179.632 176.519 0.164 0.000 1.217 182 W CA 1.627 59.048 57.345 0.127 0.000 1.257 182 W CB -1.149 28.281 29.460 -0.051 0.000 1.145 182 W HN 0.272 nan 8.180 nan 0.000 0.509 183 S N -0.790 115.102 115.700 0.320 0.000 2.555 183 S HA 0.118 4.589 4.470 0.001 0.000 0.230 183 S C 1.779 176.494 174.600 0.192 0.000 0.978 183 S CA 0.783 59.103 58.200 0.201 0.000 0.934 183 S CB -0.579 62.692 63.200 0.118 0.000 0.766 183 S HN 0.149 nan 8.310 nan 0.000 0.533 184 A N 0.560 123.496 122.820 0.192 0.000 1.975 184 A HA 0.216 4.537 4.320 0.001 0.000 0.215 184 A C 1.755 179.418 177.584 0.132 0.000 1.170 184 A CA 0.423 52.521 52.037 0.103 0.000 0.656 184 A CB -0.820 18.177 19.000 -0.005 0.000 0.821 184 A HN 0.485 nan 8.150 nan 0.000 0.449 185 Y N 0.964 121.346 120.300 0.137 0.000 2.081 185 Y HA -0.171 4.380 4.550 0.002 0.000 0.280 185 Y C 0.017 176.127 175.900 0.351 0.000 1.163 185 Y CA 2.446 60.684 58.100 0.230 0.000 1.135 185 Y CB -1.374 37.028 38.460 -0.097 0.000 0.970 185 Y HN 0.326 nan 8.280 nan 0.000 0.498 186 P HA -0.131 nan 4.420 nan 0.000 0.219 186 P C 1.587 179.319 177.300 0.720 0.000 1.146 186 P CA 1.710 65.104 63.100 0.489 0.000 0.808 186 P CB -0.041 31.736 31.700 0.129 0.000 0.779 187 V N -0.111 120.079 119.914 0.460 0.000 2.379 187 V HA -0.143 3.978 4.120 0.001 0.000 0.245 187 V C 2.842 179.109 176.094 0.289 0.000 1.044 187 V CA 1.347 63.861 62.300 0.357 0.000 1.036 187 V CB -1.048 30.900 31.823 0.209 0.000 0.664 187 V HN -0.057 nan 8.190 nan 0.000 0.453 188 V N -1.094 118.966 119.914 0.242 0.000 2.261 188 V HA -0.279 3.841 4.120 0.001 0.000 0.246 188 V C 2.041 178.293 176.094 0.264 0.000 1.047 188 V CA 2.365 64.712 62.300 0.079 0.000 1.015 188 V CB -0.732 30.946 31.823 -0.243 0.000 0.642 188 V HN 0.734 nan 8.190 nan 0.000 0.446 189 W N 0.234 121.759 121.300 0.375 0.000 2.302 189 W HA -0.305 4.356 4.660 0.002 0.000 0.320 189 W C 2.303 179.004 176.519 0.302 0.000 1.241 189 W CA 2.202 59.835 57.345 0.481 0.000 1.264 189 W CB -0.419 29.424 29.460 0.638 0.000 1.154 189 W HN 0.192 nan 8.180 nan 0.000 0.483 190 L N 1.357 122.993 121.223 0.689 0.000 2.013 190 L HA -0.211 4.130 4.340 0.001 0.000 0.212 190 L C 2.272 179.238 176.870 0.160 0.000 1.073 190 L CA 2.556 57.578 54.840 0.303 0.000 0.753 190 L CB -1.047 41.044 42.059 0.053 0.000 0.890 190 L HN 0.330 nan 8.230 nan 0.000 0.432 191 I N -3.725 116.924 120.570 0.132 0.000 3.728 191 I HA 0.323 4.493 4.170 0.001 0.000 0.307 191 I C 1.237 177.381 176.117 0.045 0.000 1.276 191 I CA 0.239 61.581 61.300 0.069 0.000 1.285 191 I CB -0.926 37.100 38.000 0.044 0.000 1.038 191 I HN 0.144 nan 8.210 nan 0.000 0.445 192 G N 1.302 110.120 108.800 0.031 0.000 2.543 192 G HA2 0.235 4.196 3.960 0.001 0.000 0.267 192 G HA3 0.235 4.196 3.960 0.001 0.000 0.267 192 G C 0.911 175.810 174.900 -0.002 0.000 1.406 192 G CA 0.254 45.352 45.100 -0.004 0.000 1.048 192 G HN 0.309 nan 8.290 nan 0.000 0.548 193 S N -0.981 114.726 115.700 0.011 0.000 2.474 193 S HA -0.075 4.396 4.470 0.001 0.000 0.235 193 S C 1.655 176.275 174.600 0.034 0.000 0.997 193 S CA 1.562 59.791 58.200 0.048 0.000 0.949 193 S CB -0.094 63.142 63.200 0.060 0.000 0.766 193 S HN 0.556 nan 8.310 nan 0.000 0.517 194 E N 1.617 121.677 120.200 -0.234 0.000 2.216 194 E HA 0.238 4.589 4.350 0.001 0.000 0.192 194 E C 1.475 177.547 176.600 -0.881 0.000 0.988 194 E CA 0.849 56.859 56.400 -0.649 0.000 0.834 194 E CB -0.288 28.528 29.700 -1.472 0.000 0.772 194 E HN 0.638 nan 8.360 nan 0.000 0.479 195 G N -0.020 108.461 108.800 -0.531 0.000 3.407 195 G HA2 0.549 4.510 3.960 0.001 0.000 0.187 195 G HA3 0.549 4.510 3.960 0.001 0.000 0.187 195 G C -0.754 174.325 174.900 0.298 0.000 1.262 195 G CA -0.232 44.736 45.100 -0.221 0.000 0.808 195 G HN 0.187 nan 8.290 nan 0.000 0.687 196 A N 0.253 123.318 122.820 0.409 0.000 2.444 196 A HA 0.500 4.821 4.320 0.001 0.000 0.273 196 A C 1.234 178.933 177.584 0.192 0.000 1.136 196 A CA 0.472 52.724 52.037 0.358 0.000 0.799 196 A CB -0.073 19.047 19.000 0.200 0.000 1.081 196 A HN 1.386 nan 8.150 nan 0.000 0.509 197 G N 2.573 111.477 108.800 0.173 0.000 3.297 197 G HA2 0.134 4.095 3.960 0.001 0.000 0.225 197 G HA3 0.134 4.095 3.960 0.001 0.000 0.225 197 G C 0.796 175.729 174.900 0.056 0.000 1.171 197 G CA 0.158 45.312 45.100 0.091 0.000 1.652 197 G HN 0.799 nan 8.290 nan 0.000 0.564 198 I N -0.743 119.860 120.570 0.055 0.000 2.454 198 I HA -0.090 4.081 4.170 0.001 0.000 0.254 198 I C 0.611 176.739 176.117 0.019 0.000 1.156 198 I CA 0.634 61.953 61.300 0.032 0.000 1.433 198 I CB -0.112 37.904 38.000 0.027 0.000 1.082 198 I HN -0.003 nan 8.210 nan 0.000 0.432 199 V N 1.905 121.829 119.914 0.017 0.000 2.628 199 V HA 0.346 4.467 4.120 0.001 0.000 0.306 199 V C -2.200 173.902 176.094 0.014 0.000 1.045 199 V CA -1.660 60.643 62.300 0.005 0.000 0.905 199 V CB 1.662 33.474 31.823 -0.019 0.000 0.997 199 V HN -0.024 nan 8.190 nan 0.000 0.436 200 P HA 0.120 nan 4.420 nan 0.000 0.275 200 P C 0.696 178.029 177.300 0.055 0.000 1.228 200 P CA -0.335 62.788 63.100 0.039 0.000 0.786 200 P CB 1.288 33.017 31.700 0.048 0.000 0.927 201 L N 3.075 124.344 121.223 0.076 0.000 2.189 201 L HA -0.201 4.140 4.340 0.001 0.000 0.214 201 L C 2.043 179.010 176.870 0.162 0.000 1.097 201 L CA 1.821 56.734 54.840 0.122 0.000 0.764 201 L CB -1.504 40.635 42.059 0.134 0.000 0.900 201 L HN 0.477 nan 8.230 nan 0.000 0.436 202 N N -0.141 118.653 118.700 0.157 0.000 2.013 202 N HA -0.237 4.503 4.740 0.001 0.000 0.195 202 N C 1.784 177.435 175.510 0.235 0.000 1.051 202 N CA 2.256 55.442 53.050 0.227 0.000 0.851 202 N CB -0.045 38.555 38.487 0.189 0.000 1.044 202 N HN 0.359 nan 8.380 nan 0.000 0.422 203 I N 1.647 122.282 120.570 0.109 0.000 2.315 203 I HA -0.154 4.017 4.170 0.001 0.000 0.248 203 I C 2.455 178.507 176.117 -0.108 0.000 1.117 203 I CA 0.984 62.277 61.300 -0.013 0.000 1.404 203 I CB -1.511 36.473 38.000 -0.027 0.000 1.071 203 I HN 0.376 nan 8.210 nan 0.000 0.419 204 E N 0.911 121.069 120.200 -0.070 0.000 2.058 204 E HA -0.225 4.126 4.350 0.001 0.000 0.194 204 E C 2.030 178.530 176.600 -0.167 0.000 0.997 204 E CA 2.256 58.550 56.400 -0.178 0.000 0.801 204 E CB 0.133 29.775 29.700 -0.097 0.000 0.746 204 E HN 0.405 nan 8.360 nan 0.000 0.450 205 T N 2.111 116.691 114.554 0.044 0.000 2.833 205 T HA -0.138 4.213 4.350 0.001 0.000 0.269 205 T C 1.670 176.383 174.700 0.022 0.000 1.054 205 T CA 0.774 62.964 62.100 0.150 0.000 1.135 205 T CB -0.132 68.896 68.868 0.267 0.000 0.869 205 T HN 0.180 nan 8.240 nan 0.000 0.466 206 L N 0.634 121.683 121.223 -0.290 0.000 2.217 206 L HA 0.075 4.416 4.340 0.001 0.000 0.211 206 L C 1.974 178.574 176.870 -0.451 0.000 1.107 206 L CA 1.405 55.746 54.840 -0.832 0.000 0.783 206 L CB -0.690 40.431 42.059 -1.564 0.000 0.919 206 L HN 0.336 nan 8.230 nan 0.000 0.442 207 L N -1.240 119.789 121.223 -0.324 0.000 2.007 207 L HA -0.191 4.150 4.340 0.001 0.000 0.205 207 L C 2.564 179.342 176.870 -0.153 0.000 1.073 207 L CA 0.950 55.620 54.840 -0.285 0.000 0.744 207 L CB -0.752 41.089 42.059 -0.363 0.000 0.898 207 L HN 0.087 nan 8.230 nan 0.000 0.435 208 F N -0.422 119.499 119.950 -0.047 0.000 2.161 208 F HA -0.289 4.239 4.527 0.002 0.000 0.300 208 F C 2.624 178.492 175.800 0.113 0.000 1.089 208 F CA 1.211 59.233 58.000 0.037 0.000 1.282 208 F CB -0.673 38.437 39.000 0.185 0.000 1.010 208 F HN 0.074 nan 8.300 nan 0.000 0.485 209 M N -0.233 119.537 119.600 0.282 0.000 2.065 209 M HA -0.214 4.266 4.480 0.001 0.000 0.259 209 M C 2.201 178.548 176.300 0.079 0.000 1.069 209 M CA 1.798 57.228 55.300 0.216 0.000 1.110 209 M CB -0.509 32.159 32.600 0.114 0.000 1.328 209 M HN 0.022 nan 8.290 nan 0.000 0.405 210 V N 0.769 120.671 119.914 -0.020 0.000 2.343 210 V HA -0.280 3.841 4.120 0.001 0.000 0.247 210 V C 2.457 178.559 176.094 0.013 0.000 1.051 210 V CA 1.208 63.483 62.300 -0.042 0.000 1.036 210 V CB -0.825 30.930 31.823 -0.112 0.000 0.654 210 V HN 0.386 nan 8.190 nan 0.000 0.451 211 L N 0.072 121.299 121.223 0.008 0.000 1.994 211 L HA -0.148 4.193 4.340 0.001 0.000 0.208 211 L C 2.222 179.199 176.870 0.178 0.000 1.071 211 L CA 1.917 56.762 54.840 0.007 0.000 0.745 211 L CB -1.256 40.631 42.059 -0.286 0.000 0.892 211 L HN 0.338 nan 8.230 nan 0.000 0.431 212 D N -0.825 119.737 120.400 0.270 0.000 2.088 212 D HA -0.162 4.478 4.640 0.001 0.000 0.191 212 D C 2.366 178.788 176.300 0.204 0.000 0.992 212 D CA 1.469 55.666 54.000 0.329 0.000 0.831 212 D CB -0.484 40.586 40.800 0.450 0.000 0.973 212 D HN 0.097 nan 8.370 nan 0.000 0.447 213 V N 1.032 121.019 119.914 0.121 0.000 2.380 213 V HA -0.264 3.857 4.120 0.001 0.000 0.251 213 V C 2.499 178.663 176.094 0.117 0.000 1.063 213 V CA 1.905 64.250 62.300 0.076 0.000 1.055 213 V CB -0.517 31.310 31.823 0.006 0.000 0.657 213 V HN 0.137 nan 8.190 nan 0.000 0.455 214 S N 0.222 115.993 115.700 0.120 0.000 2.338 214 S HA -0.111 4.360 4.470 0.001 0.000 0.218 214 S C 2.188 176.913 174.600 0.207 0.000 1.032 214 S CA 1.305 59.587 58.200 0.138 0.000 0.999 214 S CB -0.562 62.703 63.200 0.108 0.000 0.905 214 S HN 0.657 nan 8.310 nan 0.000 0.439 215 A N 1.191 124.146 122.820 0.226 0.000 2.125 215 A HA -0.097 4.223 4.320 0.001 0.000 0.219 215 A C 1.920 179.634 177.584 0.217 0.000 1.156 215 A CA 1.313 53.509 52.037 0.265 0.000 0.671 215 A CB -0.196 18.960 19.000 0.260 0.000 0.794 215 A HN 0.470 nan 8.150 nan 0.000 0.459 216 K N -1.661 118.870 120.400 0.218 0.000 2.324 216 K HA 0.182 4.503 4.320 0.001 0.000 0.222 216 K C 1.775 178.587 176.600 0.354 0.000 1.107 216 K CA 0.677 57.098 56.287 0.223 0.000 0.873 216 K CB -0.321 32.296 32.500 0.194 0.000 1.270 216 K HN 0.117 nan 8.250 nan 0.000 0.456 217 V N 1.883 121.979 119.914 0.303 0.000 2.287 217 V HA -0.204 3.917 4.120 0.001 0.000 0.248 217 V C 2.382 178.708 176.094 0.387 0.000 1.053 217 V CA 2.417 64.925 62.300 0.347 0.000 1.027 217 V CB -1.096 30.805 31.823 0.131 0.000 0.646 217 V HN 0.599 nan 8.190 nan 0.000 0.447 218 G N -0.804 108.157 108.800 0.270 0.000 2.459 218 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 218 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 218 G C 1.556 176.608 174.900 0.253 0.000 1.183 218 G CA 1.101 46.334 45.100 0.221 0.000 0.776 218 G HN 0.460 nan 8.290 nan 0.000 0.552 219 F N 2.478 122.503 119.950 0.125 0.000 2.065 219 F HA -0.054 4.474 4.527 0.001 0.000 0.298 219 F C 2.621 178.445 175.800 0.040 0.000 1.112 219 F CA 1.923 59.969 58.000 0.078 0.000 1.212 219 F CB -0.671 38.392 39.000 0.105 0.000 0.975 219 F HN 0.126 nan 8.300 nan 0.000 0.476 220 G N 0.766 109.842 108.800 0.460 0.000 2.476 220 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 220 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 220 G C 1.833 176.703 174.900 -0.051 0.000 1.164 220 G CA 1.273 46.407 45.100 0.055 0.000 0.768 220 G HN 0.458 nan 8.290 nan 0.000 0.560 221 L N 0.111 121.526 121.223 0.319 0.000 1.989 221 L HA -0.108 4.233 4.340 0.001 0.000 0.211 221 L C 2.942 179.844 176.870 0.054 0.000 1.071 221 L CA 1.100 56.111 54.840 0.284 0.000 0.749 221 L CB -0.417 41.810 42.059 0.279 0.000 0.890 221 L HN 0.228 nan 8.230 nan 0.000 0.431 222 I N -0.706 119.850 120.570 -0.023 0.000 2.118 222 I HA -0.351 3.820 4.170 0.001 0.000 0.241 222 I C 2.506 178.493 176.117 -0.216 0.000 1.070 222 I CA 1.353 62.579 61.300 -0.123 0.000 1.327 222 I CB -0.366 37.524 38.000 -0.182 0.000 1.034 222 I HN 0.249 nan 8.210 nan 0.000 0.405 223 L N 0.925 121.946 121.223 -0.336 0.000 1.976 223 L HA -0.150 4.191 4.340 0.001 0.000 0.209 223 L C 2.196 178.821 176.870 -0.409 0.000 1.071 223 L CA 1.855 56.443 54.840 -0.421 0.000 0.746 223 L CB -0.555 41.208 42.059 -0.494 0.000 0.890 223 L HN 0.122 nan 8.230 nan 0.000 0.432 224 L N -0.466 120.512 121.223 -0.407 0.000 2.549 224 L HA -0.074 4.267 4.340 0.001 0.000 0.229 224 L C 1.651 178.395 176.870 -0.211 0.000 1.158 224 L CA 0.573 55.130 54.840 -0.470 0.000 0.842 224 L CB -0.421 41.282 42.059 -0.594 0.000 0.952 224 L HN 0.276 nan 8.230 nan 0.000 0.452 225 R N -0.797 119.640 120.500 -0.105 0.000 2.546 225 R HA 0.148 4.489 4.340 0.001 0.000 0.320 225 R C 0.328 176.619 176.300 -0.015 0.000 1.021 225 R CA -0.085 56.021 56.100 0.009 0.000 1.088 225 R CB 0.596 30.945 30.300 0.082 0.000 1.278 225 R HN 0.239 nan 8.270 nan 0.000 0.557 226 S N -0.770 114.874 115.700 -0.093 0.000 2.648 226 S HA 0.419 4.890 4.470 0.001 0.000 0.305 226 S C 0.705 175.285 174.600 -0.034 0.000 1.094 226 S CA -1.016 57.142 58.200 -0.071 0.000 0.983 226 S CB 2.293 65.411 63.200 -0.136 0.000 1.101 226 S HN -0.037 nan 8.310 nan 0.000 0.514 227 R N 0.208 120.739 120.500 0.051 0.000 2.320 227 R HA 0.291 4.631 4.340 0.001 0.000 0.211 227 R C 1.829 178.190 176.300 0.102 0.000 0.931 227 R CA 0.600 56.835 56.100 0.225 0.000 1.071 227 R CB -1.208 29.210 30.300 0.196 0.000 1.025 227 R HN 0.826 nan 8.270 nan 0.000 0.495 228 A N 1.538 124.305 122.820 -0.088 0.000 1.972 228 A HA -0.120 4.200 4.320 0.001 0.000 0.219 228 A C 1.984 179.398 177.584 -0.284 0.000 1.169 228 A CA 1.040 52.982 52.037 -0.157 0.000 0.635 228 A CB -0.472 18.402 19.000 -0.210 0.000 0.810 228 A HN 0.426 nan 8.150 nan 0.000 0.446 229 I N -4.386 115.862 120.570 -0.536 0.000 3.334 229 I HA 0.146 4.317 4.170 0.001 0.000 0.282 229 I C -0.061 175.860 176.117 -0.327 0.000 1.313 229 I CA -0.010 60.843 61.300 -0.745 0.000 1.396 229 I CB -0.323 37.104 38.000 -0.955 0.000 1.054 229 I HN 0.028 nan 8.210 nan 0.000 0.495 230 F N 1.845 121.804 119.950 0.015 0.000 2.403 230 F HA 0.699 5.227 4.527 0.001 0.000 0.326 230 F C 1.357 177.198 175.800 0.067 0.000 1.081 230 F CA -0.635 57.405 58.000 0.067 0.000 1.041 230 F CB 0.782 39.804 39.000 0.037 0.000 1.234 230 F HN -0.118 nan 8.300 nan 0.000 0.503 231 G N 0.000 108.976 108.800 0.293 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.199 45.100 0.165 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925