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 2zzl_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 RSRAIFGE 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 0.000 174.722 174.700 0.037 0.000 1.109 5 T CA 0.000 62.103 62.100 0.006 0.000 1.349 5 T CB 0.000 68.879 68.868 0.019 0.000 0.612 6 G N 1.662 110.487 108.800 0.042 0.000 4.160 6 G HA2 0.531 4.491 3.960 0.001 0.000 0.341 6 G HA3 0.531 4.491 3.960 0.001 0.000 0.341 6 G C 0.116 175.102 174.900 0.144 0.000 1.510 6 G CA -0.373 44.793 45.100 0.110 0.000 1.011 6 G HN 0.673 nan 8.290 nan 0.000 0.491 7 R N 1.524 122.121 120.500 0.162 0.000 3.578 7 R HA 0.227 4.568 4.340 0.001 0.000 0.131 7 R C -0.867 175.606 176.300 0.290 0.000 0.722 7 R CA 0.596 56.799 56.100 0.172 0.000 1.328 7 R CB -0.045 30.304 30.300 0.081 0.000 1.650 7 R HN 0.276 nan 8.270 nan 0.000 0.485 8 P HA -0.160 nan 4.420 nan 0.000 0.216 8 P C 0.294 177.644 177.300 0.083 0.000 1.150 8 P CA 1.327 64.546 63.100 0.198 0.000 0.837 8 P CB 0.022 31.798 31.700 0.125 0.000 0.786 9 E N 0.483 120.757 120.200 0.123 0.000 2.511 9 E HA -0.129 4.222 4.350 0.001 0.000 0.196 9 E C 1.945 178.499 176.600 -0.077 0.000 1.066 9 E CA 0.212 56.651 56.400 0.064 0.000 0.871 9 E CB -1.323 28.531 29.700 0.256 0.000 0.863 9 E HN 0.528 nan 8.360 nan 0.000 0.520 10 W N 1.323 122.580 121.300 -0.071 0.000 2.325 10 W HA -0.196 4.464 4.660 0.000 0.000 0.299 10 W C 1.652 178.088 176.519 -0.140 0.000 1.215 10 W CA 0.631 57.933 57.345 -0.071 0.000 1.244 10 W CB -1.053 28.373 29.460 -0.056 0.000 1.140 10 W HN 0.084 nan 8.180 nan 0.000 0.523 11 I N 0.388 119.924 120.570 -1.724 0.000 2.286 11 I HA -0.252 3.919 4.170 0.001 0.000 0.248 11 I C 2.312 177.907 176.117 -0.870 0.000 1.115 11 I CA 2.173 62.379 61.300 -1.824 0.000 1.392 11 I CB -0.437 36.433 38.000 -1.882 0.000 1.065 11 I HN -0.056 nan 8.210 nan 0.000 0.418 12 W N 0.386 121.492 121.300 -0.324 0.000 2.436 12 W HA -0.065 4.595 4.660 -0.000 0.000 0.284 12 W C 2.275 178.767 176.519 -0.045 0.000 1.225 12 W CA 0.054 57.311 57.345 -0.147 0.000 1.271 12 W CB -0.300 29.113 29.460 -0.078 0.000 1.114 12 W HN 0.073 nan 8.180 nan 0.000 0.559 13 L N 0.134 121.437 121.223 0.133 0.000 2.109 13 L HA -0.094 4.247 4.340 0.001 0.000 0.207 13 L C 2.680 179.651 176.870 0.169 0.000 1.086 13 L CA 1.126 56.078 54.840 0.188 0.000 0.760 13 L CB -1.134 40.960 42.059 0.059 0.000 0.910 13 L HN -0.005 nan 8.230 nan 0.000 0.437 14 A N 0.025 122.884 122.820 0.065 0.000 1.897 14 A HA -0.171 4.149 4.320 0.001 0.000 0.215 14 A C 2.189 179.799 177.584 0.043 0.000 1.181 14 A CA 1.242 53.329 52.037 0.084 0.000 0.620 14 A CB -0.541 18.525 19.000 0.109 0.000 0.821 14 A HN 0.292 nan 8.150 nan 0.000 0.443 15 L N 0.198 121.418 121.223 -0.006 0.000 2.056 15 L HA 0.012 4.352 4.340 0.001 0.000 0.207 15 L C 2.390 179.256 176.870 -0.007 0.000 1.078 15 L CA 2.262 57.109 54.840 0.012 0.000 0.749 15 L CB -1.115 40.978 42.059 0.057 0.000 0.901 15 L HN 0.300 nan 8.230 nan 0.000 0.433 16 G N -1.823 106.957 108.800 -0.033 0.000 2.446 16 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 16 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 16 G C 1.447 176.192 174.900 -0.259 0.000 1.168 16 G CA 1.248 46.159 45.100 -0.316 0.000 0.771 16 G HN 0.425 nan 8.290 nan 0.000 0.551 17 T N 1.654 116.201 114.554 -0.012 0.000 2.720 17 T HA -0.034 4.316 4.350 0.001 0.000 0.268 17 T C 2.803 177.625 174.700 0.205 0.000 1.037 17 T CA 1.681 63.850 62.100 0.114 0.000 1.144 17 T CB -0.395 68.535 68.868 0.103 0.000 0.864 17 T HN 0.388 nan 8.240 nan 0.000 0.444 18 A N 1.095 123.989 122.820 0.122 0.000 1.898 18 A HA 0.045 4.365 4.320 0.001 0.000 0.216 18 A C 2.305 179.919 177.584 0.051 0.000 1.181 18 A CA 1.148 53.249 52.037 0.106 0.000 0.620 18 A CB -0.791 18.248 19.000 0.064 0.000 0.819 18 A HN 0.479 nan 8.150 nan 0.000 0.442 19 L N -1.023 120.201 121.223 0.003 0.000 2.093 19 L HA -0.177 4.163 4.340 0.001 0.000 0.208 19 L C 2.742 179.596 176.870 -0.025 0.000 1.085 19 L CA 0.872 55.693 54.840 -0.033 0.000 0.755 19 L CB -0.481 41.543 42.059 -0.059 0.000 0.904 19 L HN 0.322 nan 8.230 nan 0.000 0.435 20 M N -0.406 119.201 119.600 0.012 0.000 2.132 20 M HA -0.047 4.434 4.480 0.001 0.000 0.263 20 M C 2.421 178.765 176.300 0.073 0.000 1.065 20 M CA 1.722 57.066 55.300 0.073 0.000 1.122 20 M CB -1.766 30.921 32.600 0.145 0.000 1.365 20 M HN 0.277 nan 8.290 nan 0.000 0.411 21 G N 0.278 109.134 108.800 0.093 0.000 2.418 21 G HA2 -0.139 3.821 3.960 0.001 0.000 0.217 21 G HA3 -0.139 3.821 3.960 0.001 0.000 0.217 21 G C 1.716 176.518 174.900 -0.162 0.000 1.158 21 G CA 0.445 45.414 45.100 -0.219 0.000 0.771 21 G HN 0.385 nan 8.290 nan 0.000 0.545 22 L N 0.645 121.817 121.223 -0.085 0.000 2.056 22 L HA 0.050 4.391 4.340 0.001 0.000 0.207 22 L C 3.165 179.966 176.870 -0.116 0.000 1.078 22 L CA 0.935 55.723 54.840 -0.086 0.000 0.749 22 L CB -0.641 41.376 42.059 -0.071 0.000 0.901 22 L HN 0.327 nan 8.230 nan 0.000 0.433 23 G N -0.726 107.979 108.800 -0.158 0.000 2.422 23 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 23 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 23 G C 1.577 176.249 174.900 -0.379 0.000 1.146 23 G CA 1.234 46.133 45.100 -0.335 0.000 0.769 23 G HN 0.268 nan 8.290 nan 0.000 0.547 24 T N 1.192 115.673 114.554 -0.121 0.000 2.708 24 T HA -0.080 4.270 4.350 0.001 0.000 0.266 24 T C 2.281 176.985 174.700 0.007 0.000 1.037 24 T CA 0.920 63.026 62.100 0.011 0.000 1.146 24 T CB -0.237 68.624 68.868 -0.011 0.000 0.865 24 T HN 0.055 nan 8.240 nan 0.000 0.435 25 L N 0.340 121.535 121.223 -0.047 0.000 2.042 25 L HA -0.052 4.289 4.340 0.001 0.000 0.210 25 L C 2.143 179.034 176.870 0.035 0.000 1.076 25 L CA 1.604 56.434 54.840 -0.017 0.000 0.749 25 L CB -1.010 41.025 42.059 -0.040 0.000 0.893 25 L HN 0.340 nan 8.230 nan 0.000 0.432 26 Y N -1.019 119.211 120.300 -0.117 0.000 2.145 26 Y HA -0.295 4.256 4.550 0.001 0.000 0.286 26 Y C 2.297 178.244 175.900 0.079 0.000 1.145 26 Y CA 1.576 59.625 58.100 -0.086 0.000 1.148 26 Y CB -0.500 37.827 38.460 -0.222 0.000 0.981 26 Y HN 0.133 nan 8.280 nan 0.000 0.507 27 F N -0.041 119.894 119.950 -0.026 0.000 2.134 27 F HA -0.198 4.329 4.527 0.001 0.000 0.299 27 F C 2.363 178.165 175.800 0.004 0.000 1.097 27 F CA 1.046 59.028 58.000 -0.029 0.000 1.264 27 F CB -1.344 37.731 39.000 0.124 0.000 1.001 27 F HN 0.103 nan 8.300 nan 0.000 0.479 28 L N -0.793 120.540 121.223 0.184 0.000 1.989 28 L HA -0.236 4.105 4.340 0.001 0.000 0.211 28 L C 2.441 179.308 176.870 -0.006 0.000 1.071 28 L CA 0.997 55.886 54.840 0.082 0.000 0.749 28 L CB -0.799 41.291 42.059 0.053 0.000 0.890 28 L HN -0.055 nan 8.230 nan 0.000 0.431 29 V N -0.077 119.822 119.914 -0.026 0.000 2.295 29 V HA -0.324 3.797 4.120 0.001 0.000 0.246 29 V C 2.500 178.534 176.094 -0.100 0.000 1.049 29 V CA 1.992 64.261 62.300 -0.051 0.000 1.024 29 V CB -0.562 31.247 31.823 -0.023 0.000 0.648 29 V HN 0.449 nan 8.190 nan 0.000 0.447 30 K N 0.284 120.591 120.400 -0.155 0.000 2.152 30 K HA -0.149 4.172 4.320 0.001 0.000 0.206 30 K C 1.891 178.324 176.600 -0.279 0.000 1.048 30 K CA 1.571 57.761 56.287 -0.162 0.000 0.933 30 K CB -0.402 31.969 32.500 -0.215 0.000 0.721 30 K HN 0.532 nan 8.250 nan 0.000 0.447 31 G N 0.174 108.724 108.800 -0.416 0.000 2.880 31 G HA2 -0.065 3.895 3.960 0.001 0.000 0.209 31 G HA3 -0.065 3.895 3.960 0.001 0.000 0.209 31 G C 1.218 175.846 174.900 -0.453 0.000 1.157 31 G CA -0.158 44.389 45.100 -0.921 0.000 0.779 31 G HN 0.170 nan 8.290 nan 0.000 0.539 32 M N 0.808 120.266 119.600 -0.236 0.000 2.159 32 M HA 0.008 4.488 4.480 0.001 0.000 0.263 32 M C 2.473 178.703 176.300 -0.115 0.000 1.063 32 M CA 1.499 56.717 55.300 -0.137 0.000 1.110 32 M CB -0.075 32.476 32.600 -0.081 0.000 1.374 32 M HN 0.248 nan 8.290 nan 0.000 0.411 33 G N 0.005 108.737 108.800 -0.115 0.000 3.181 33 G HA2 0.270 4.230 3.960 0.001 0.000 0.219 33 G HA3 0.270 4.230 3.960 0.001 0.000 0.219 33 G C 0.193 175.064 174.900 -0.047 0.000 1.182 33 G CA -0.228 44.834 45.100 -0.063 0.000 0.791 33 G HN 0.185 nan 8.290 nan 0.000 0.537 34 V N 1.391 121.246 119.914 -0.098 0.000 2.498 34 V HA 0.324 4.444 4.120 0.001 0.000 0.279 34 V C 1.131 177.234 176.094 0.014 0.000 1.048 34 V CA 0.464 62.748 62.300 -0.026 0.000 0.967 34 V CB 1.486 33.227 31.823 -0.137 0.000 0.988 34 V HN 0.348 nan 8.190 nan 0.000 0.473 35 S N 1.261 117.008 115.700 0.079 0.000 2.554 35 S HA 0.093 4.563 4.470 0.001 0.000 0.227 35 S C 0.485 175.143 174.600 0.097 0.000 1.050 35 S CA -0.208 58.031 58.200 0.065 0.000 0.927 35 S CB -0.117 63.113 63.200 0.051 0.000 0.859 35 S HN 0.717 nan 8.310 nan 0.000 0.494 36 D N 5.017 125.521 120.400 0.174 0.000 2.451 36 D HA 0.145 4.785 4.640 0.001 0.000 0.254 36 D C -0.929 175.444 176.300 0.121 0.000 1.204 36 D CA -1.304 52.816 54.000 0.199 0.000 0.896 36 D CB 1.080 42.121 40.800 0.402 0.000 1.136 36 D HN 0.119 nan 8.370 nan 0.000 0.499 37 P HA -0.168 nan 4.420 nan 0.000 0.219 37 P C 0.307 177.623 177.300 0.028 0.000 1.146 37 P CA 1.116 64.243 63.100 0.045 0.000 0.808 37 P CB 0.401 32.120 31.700 0.032 0.000 0.779 38 D N 0.364 120.795 120.400 0.050 0.000 2.110 38 D HA -0.021 4.619 4.640 0.001 0.000 0.202 38 D C 2.344 178.687 176.300 0.071 0.000 0.975 38 D CA 1.495 55.512 54.000 0.028 0.000 0.839 38 D CB -0.941 39.915 40.800 0.093 0.000 0.996 38 D HN 0.036 nan 8.370 nan 0.000 0.464 39 A N 1.030 123.903 122.820 0.088 0.000 1.940 39 A HA -0.238 4.082 4.320 0.001 0.000 0.219 39 A C 2.021 179.735 177.584 0.218 0.000 1.176 39 A CA 1.442 53.518 52.037 0.065 0.000 0.631 39 A CB -0.536 18.245 19.000 -0.365 0.000 0.814 39 A HN 0.037 nan 8.150 nan 0.000 0.446 40 K N 0.332 120.818 120.400 0.143 0.000 2.103 40 K HA -0.184 4.136 4.320 0.001 0.000 0.207 40 K C 1.804 178.462 176.600 0.095 0.000 1.048 40 K CA 1.796 58.163 56.287 0.134 0.000 0.930 40 K CB -0.241 32.295 32.500 0.059 0.000 0.716 40 K HN 0.555 nan 8.250 nan 0.000 0.444 41 K N -0.503 119.887 120.400 -0.017 0.000 2.057 41 K HA -0.106 4.214 4.320 0.001 0.000 0.206 41 K C 2.222 178.744 176.600 -0.129 0.000 1.050 41 K CA 1.307 57.520 56.287 -0.123 0.000 0.935 41 K CB -0.256 32.077 32.500 -0.279 0.000 0.715 41 K HN 0.059 nan 8.250 nan 0.000 0.439 42 F N 0.276 120.195 119.950 -0.051 0.000 2.134 42 F HA -0.174 4.353 4.527 0.001 0.000 0.299 42 F C 2.183 177.872 175.800 -0.186 0.000 1.097 42 F CA 1.227 59.146 58.000 -0.135 0.000 1.264 42 F CB -0.749 38.105 39.000 -0.243 0.000 1.001 42 F HN 0.011 nan 8.300 nan 0.000 0.479 43 Y N -0.424 119.915 120.300 0.065 0.000 2.200 43 Y HA -0.183 4.367 4.550 0.001 0.000 0.290 43 Y C 2.507 178.408 175.900 0.001 0.000 1.137 43 Y CA 1.175 59.269 58.100 -0.011 0.000 1.163 43 Y CB -0.856 37.593 38.460 -0.019 0.000 0.988 43 Y HN 0.016 nan 8.280 nan 0.000 0.518 44 A N 0.220 123.132 122.820 0.154 0.000 1.877 44 A HA -0.183 4.137 4.320 0.001 0.000 0.216 44 A C 2.193 179.821 177.584 0.074 0.000 1.186 44 A CA 1.896 53.991 52.037 0.096 0.000 0.620 44 A CB -1.063 17.970 19.000 0.056 0.000 0.822 44 A HN 0.471 nan 8.150 nan 0.000 0.443 45 I N -0.374 120.227 120.570 0.052 0.000 2.142 45 I HA -0.229 3.941 4.170 0.001 0.000 0.240 45 I C 2.540 178.700 176.117 0.073 0.000 1.078 45 I CA 1.868 63.204 61.300 0.060 0.000 1.343 45 I CB -0.663 37.371 38.000 0.057 0.000 1.046 45 I HN 0.268 nan 8.210 nan 0.000 0.405 46 T N -0.499 114.075 114.554 0.034 0.000 2.867 46 T HA -0.115 4.235 4.350 0.001 0.000 0.268 46 T C 1.850 176.550 174.700 -0.000 0.000 1.057 46 T CA 1.726 63.803 62.100 -0.037 0.000 1.136 46 T CB -0.328 68.388 68.868 -0.253 0.000 0.874 46 T HN 0.352 nan 8.240 nan 0.000 0.466 47 T N 2.238 116.836 114.554 0.072 0.000 2.904 47 T HA 0.166 4.516 4.350 0.001 0.000 0.267 47 T C 1.943 176.774 174.700 0.218 0.000 1.059 47 T CA 0.541 62.785 62.100 0.240 0.000 1.137 47 T CB -0.313 68.698 68.868 0.237 0.000 0.879 47 T HN 0.243 nan 8.240 nan 0.000 0.467 48 L N 0.809 122.124 121.223 0.152 0.000 2.131 48 L HA -0.079 4.261 4.340 0.001 0.000 0.210 48 L C 2.566 179.532 176.870 0.160 0.000 1.092 48 L CA 0.634 55.556 54.840 0.135 0.000 0.759 48 L CB -0.605 41.514 42.059 0.101 0.000 0.903 48 L HN 0.149 nan 8.230 nan 0.000 0.435 49 V N 0.791 120.809 119.914 0.173 0.000 2.233 49 V HA -0.200 3.920 4.120 0.001 0.000 0.247 49 V C -0.223 176.003 176.094 0.219 0.000 1.050 49 V CA 2.416 64.827 62.300 0.185 0.000 1.010 49 V CB -1.704 30.218 31.823 0.164 0.000 0.637 49 V HN 0.397 nan 8.190 nan 0.000 0.444 50 P HA -0.037 nan 4.420 nan 0.000 0.225 50 P C 1.451 178.894 177.300 0.238 0.000 1.156 50 P CA 1.707 64.955 63.100 0.247 0.000 0.787 50 P CB 0.081 31.937 31.700 0.259 0.000 0.802 51 A N 0.529 123.478 122.820 0.215 0.000 1.898 51 A HA -0.125 4.196 4.320 0.001 0.000 0.216 51 A C 2.313 180.047 177.584 0.251 0.000 1.181 51 A CA 1.241 53.399 52.037 0.202 0.000 0.620 51 A CB -1.484 17.603 19.000 0.144 0.000 0.819 51 A HN 0.104 nan 8.150 nan 0.000 0.442 52 I N -0.248 120.442 120.570 0.200 0.000 2.202 52 I HA -0.251 3.919 4.170 0.001 0.000 0.242 52 I C 2.961 179.201 176.117 0.206 0.000 1.091 52 I CA 1.028 62.434 61.300 0.177 0.000 1.368 52 I CB -0.337 37.762 38.000 0.165 0.000 1.058 52 I HN 0.342 nan 8.210 nan 0.000 0.410 53 A N 0.691 123.654 122.820 0.238 0.000 1.940 53 A HA -0.268 4.053 4.320 0.001 0.000 0.219 53 A C 2.228 179.992 177.584 0.300 0.000 1.176 53 A CA 1.519 53.720 52.037 0.273 0.000 0.631 53 A CB -0.972 18.188 19.000 0.266 0.000 0.814 53 A HN 0.489 nan 8.150 nan 0.000 0.446 54 F N 2.069 122.102 119.950 0.137 0.000 2.075 54 F HA -0.216 4.312 4.527 0.001 0.000 0.297 54 F C 2.719 178.588 175.800 0.115 0.000 1.113 54 F CA 2.629 60.696 58.000 0.112 0.000 1.218 54 F CB -0.899 38.146 39.000 0.075 0.000 0.984 54 F HN 0.328 nan 8.300 nan 0.000 0.472 55 T N -1.348 113.180 114.554 -0.044 0.000 2.788 55 T HA -0.214 4.136 4.350 0.001 0.000 0.268 55 T C 1.949 176.558 174.700 -0.151 0.000 1.044 55 T CA 1.568 63.561 62.100 -0.179 0.000 1.139 55 T CB -0.470 68.410 68.868 0.021 0.000 0.867 55 T HN 0.245 nan 8.240 nan 0.000 0.454 56 M N -0.087 119.484 119.600 -0.049 0.000 2.156 56 M HA 0.113 4.594 4.480 0.001 0.000 0.264 56 M C 2.169 178.343 176.300 -0.211 0.000 1.067 56 M CA 1.255 56.486 55.300 -0.116 0.000 1.131 56 M CB -1.246 31.300 32.600 -0.089 0.000 1.368 56 M HN 0.304 nan 8.290 nan 0.000 0.416 57 Y N 0.346 120.537 120.300 -0.181 0.000 2.242 57 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 57 Y C 2.328 178.110 175.900 -0.198 0.000 1.137 57 Y CA 1.159 59.153 58.100 -0.176 0.000 1.181 57 Y CB -0.497 37.901 38.460 -0.102 0.000 0.989 57 Y HN 0.112 nan 8.280 nan 0.000 0.527 58 L N -0.185 120.937 121.223 -0.167 0.000 2.083 58 L HA -0.191 4.150 4.340 0.001 0.000 0.209 58 L C 2.518 179.309 176.870 -0.132 0.000 1.083 58 L CA 2.165 56.876 54.840 -0.214 0.000 0.752 58 L CB -1.030 40.755 42.059 -0.457 0.000 0.899 58 L HN 0.261 nan 8.230 nan 0.000 0.433 59 S N -1.171 114.443 115.700 -0.142 0.000 2.383 59 S HA -0.223 4.247 4.470 0.001 0.000 0.227 59 S C 1.955 176.517 174.600 -0.063 0.000 1.026 59 S CA 1.490 59.651 58.200 -0.065 0.000 0.981 59 S CB -0.606 62.563 63.200 -0.051 0.000 0.818 59 S HN 0.538 nan 8.310 nan 0.000 0.472 60 M N 0.293 119.797 119.600 -0.160 0.000 2.200 60 M HA 0.089 4.570 4.480 0.001 0.000 0.265 60 M C 2.274 178.579 176.300 0.009 0.000 1.066 60 M CA 1.072 56.302 55.300 -0.117 0.000 1.127 60 M CB -0.521 31.817 32.600 -0.436 0.000 1.379 60 M HN 0.392 nan 8.290 nan 0.000 0.420 61 L N 0.888 122.104 121.223 -0.012 0.000 2.046 61 L HA -0.120 4.220 4.340 0.001 0.000 0.208 61 L C 1.988 178.908 176.870 0.083 0.000 1.077 61 L CA 1.815 56.699 54.840 0.073 0.000 0.747 61 L CB -0.472 41.638 42.059 0.084 0.000 0.896 61 L HN 0.244 nan 8.230 nan 0.000 0.432 62 L N -1.195 120.059 121.223 0.051 0.000 2.313 62 L HA 0.137 4.477 4.340 0.001 0.000 0.214 62 L C 1.853 178.771 176.870 0.080 0.000 1.119 62 L CA 0.817 55.690 54.840 0.055 0.000 0.809 62 L CB -0.614 41.470 42.059 0.040 0.000 0.933 62 L HN 0.605 nan 8.230 nan 0.000 0.449 63 G N -1.479 107.379 108.800 0.098 0.000 2.278 63 G HA2 -0.382 3.578 3.960 0.001 0.000 0.210 63 G HA3 -0.382 3.578 3.960 0.001 0.000 0.210 63 G C 0.747 175.704 174.900 0.094 0.000 1.000 63 G CA 0.268 45.424 45.100 0.093 0.000 0.635 63 G HN 0.222 nan 8.290 nan 0.000 0.495 64 Y N 1.766 122.079 120.300 0.022 0.000 2.165 64 Y HA 0.081 4.631 4.550 0.001 0.000 0.286 64 Y C 2.535 178.471 175.900 0.059 0.000 1.155 64 Y CA 2.901 61.047 58.100 0.077 0.000 1.164 64 Y CB -0.357 38.149 38.460 0.077 0.000 0.978 64 Y HN 0.300 nan 8.280 nan 0.000 0.513 65 G N 0.139 108.862 108.800 -0.129 0.000 3.061 65 G HA2 0.070 4.031 3.960 0.001 0.000 0.208 65 G HA3 0.070 4.031 3.960 0.001 0.000 0.208 65 G C 0.018 174.478 174.900 -0.734 0.000 1.175 65 G CA -0.203 44.413 45.100 -0.807 0.000 0.812 65 G HN 0.271 nan 8.290 nan 0.000 0.523 66 L N 0.245 121.299 121.223 -0.282 0.000 2.346 66 L HA 0.684 5.024 4.340 0.001 0.000 0.276 66 L C -0.520 176.313 176.870 -0.062 0.000 1.006 66 L CA -0.385 54.275 54.840 -0.300 0.000 0.817 66 L CB 2.466 44.323 42.059 -0.338 0.000 1.272 66 L HN 0.051 nan 8.230 nan 0.000 0.421 67 T N 4.033 118.579 114.554 -0.014 0.000 2.864 67 T HA 0.605 4.955 4.350 0.001 0.000 0.289 67 T C -0.959 173.723 174.700 -0.030 0.000 1.082 67 T CA -0.672 61.458 62.100 0.049 0.000 1.009 67 T CB 1.452 70.418 68.868 0.162 0.000 1.234 67 T HN 0.400 nan 8.240 nan 0.000 0.526 68 M N 3.070 122.656 119.600 -0.025 0.000 2.243 68 M HA 0.519 4.999 4.480 0.001 0.000 0.324 68 M C -1.153 175.143 176.300 -0.007 0.000 1.031 68 M CA -0.783 54.494 55.300 -0.038 0.000 0.949 68 M CB 1.256 33.825 32.600 -0.053 0.000 1.615 68 M HN 0.312 nan 8.290 nan 0.000 0.430 69 V N 6.020 125.943 119.914 0.016 0.000 2.444 69 V HA 0.482 4.602 4.120 0.001 0.000 0.294 69 V C -2.184 173.937 176.094 0.046 0.000 1.022 69 V CA -1.457 60.899 62.300 0.092 0.000 0.850 69 V CB 2.082 34.047 31.823 0.236 0.000 0.992 69 V HN 0.607 nan 8.190 nan 0.000 0.426 70 P HA 0.531 nan 4.420 nan 0.000 0.286 70 P C -1.167 176.226 177.300 0.156 0.000 1.269 70 P CA -0.050 63.044 63.100 -0.009 0.000 0.787 70 P CB 0.882 32.586 31.700 0.006 0.000 0.920 71 F N -1.536 118.424 119.950 0.016 0.000 2.740 71 F HA 0.513 5.040 4.527 0.000 0.000 0.312 71 F C 0.317 176.105 175.800 -0.020 0.000 1.121 71 F CA -0.275 57.749 58.000 0.040 0.000 0.977 71 F CB 0.081 39.153 39.000 0.121 0.000 1.265 71 F HN 0.575 nan 8.300 nan 0.000 0.443 72 G N 0.512 109.425 108.800 0.188 0.000 2.160 72 G HA2 0.280 4.240 3.960 0.001 0.000 0.251 72 G HA3 0.280 4.240 3.960 0.001 0.000 0.251 72 G C 1.287 176.128 174.900 -0.099 0.000 1.008 72 G CA 0.940 46.006 45.100 -0.058 0.000 0.724 72 G HN 3.006 nan 8.290 nan 0.000 0.514 73 G N -0.912 107.853 108.800 -0.059 0.000 2.225 73 G HA2 0.197 4.158 3.960 0.001 0.000 0.264 73 G HA3 0.197 4.158 3.960 0.001 0.000 0.264 73 G C 0.014 174.850 174.900 -0.107 0.000 1.060 73 G CA 1.350 46.410 45.100 -0.068 0.000 0.833 73 G HN 2.289 nan 8.290 nan 0.000 0.498 74 E N -1.672 118.432 120.200 -0.160 0.000 2.409 74 E HA 0.420 4.770 4.350 0.001 0.000 0.280 74 E C -1.144 175.305 176.600 -0.252 0.000 1.079 74 E CA -1.153 55.133 56.400 -0.190 0.000 0.840 74 E CB 0.531 30.107 29.700 -0.206 0.000 1.309 74 E HN 0.035 nan 8.360 nan 0.000 0.447 75 Q N 1.637 121.319 119.800 -0.197 0.000 2.322 75 Q HA 0.341 4.682 4.340 0.001 0.000 0.256 75 Q C -0.790 175.071 176.000 -0.233 0.000 0.960 75 Q CA -0.304 55.389 55.803 -0.185 0.000 0.934 75 Q CB 0.952 29.623 28.738 -0.111 0.000 1.200 75 Q HN 0.349 nan 8.270 nan 0.000 0.435 76 N N 4.263 122.778 118.700 -0.308 0.000 2.400 76 N HA 0.366 5.106 4.740 0.001 0.000 0.288 76 N C -2.548 172.894 175.510 -0.114 0.000 1.024 76 N CA -1.509 51.377 53.050 -0.274 0.000 0.894 76 N CB 1.891 40.056 38.487 -0.537 0.000 1.173 76 N HN 0.231 nan 8.380 nan 0.000 0.487 77 P HA 0.224 nan 4.420 nan 0.000 0.276 77 P C -0.606 176.626 177.300 -0.113 0.000 1.243 77 P CA -0.014 63.003 63.100 -0.138 0.000 0.768 77 P CB 0.873 32.478 31.700 -0.159 0.000 0.856 78 I N 4.735 125.227 120.570 -0.129 0.000 2.447 78 I HA 0.183 4.353 4.170 0.001 0.000 0.287 78 I C -0.176 175.877 176.117 -0.106 0.000 1.023 78 I CA -1.027 60.267 61.300 -0.010 0.000 1.083 78 I CB 1.313 39.385 38.000 0.120 0.000 1.245 78 I HN 0.285 nan 8.210 nan 0.000 0.434 79 Y N 6.152 126.479 120.300 0.044 0.000 2.636 79 Y HA 0.054 4.604 4.550 0.000 0.000 0.341 79 Y C 1.410 177.265 175.900 -0.075 0.000 1.169 79 Y CA -0.355 57.664 58.100 -0.134 0.000 1.498 79 Y CB 0.212 38.546 38.460 -0.210 0.000 1.362 79 Y HN 0.631 nan 8.280 nan 0.000 0.494 80 W N 0.452 121.813 121.300 0.102 0.000 2.392 80 W HA -0.116 4.544 4.660 0.001 0.000 0.279 80 W C 1.171 177.741 176.519 0.084 0.000 1.225 80 W CA 1.006 58.414 57.345 0.104 0.000 1.233 80 W CB -0.852 28.589 29.460 -0.032 0.000 1.122 80 W HN 0.502 nan 8.180 nan 0.000 0.561 81 A N 1.831 124.212 122.820 -0.733 0.000 2.070 81 A HA -0.153 4.168 4.320 0.001 0.000 0.220 81 A C 2.175 179.464 177.584 -0.491 0.000 1.159 81 A CA 1.426 53.035 52.037 -0.714 0.000 0.656 81 A CB -0.745 17.702 19.000 -0.921 0.000 0.800 81 A HN 0.362 nan 8.150 nan 0.000 0.453 82 R N -1.675 118.460 120.500 -0.608 0.000 2.081 82 R HA -0.160 4.181 4.340 0.001 0.000 0.235 82 R C 1.853 177.232 176.300 -1.536 0.000 1.131 82 R CA 1.905 57.288 56.100 -1.195 0.000 0.960 82 R CB -0.466 28.950 30.300 -1.474 0.000 0.856 82 R HN 0.699 nan 8.270 nan 0.000 0.436 83 Y N 0.078 119.936 120.300 -0.737 0.000 2.263 83 Y HA -0.035 4.515 4.550 0.001 0.000 0.292 83 Y C 2.510 178.316 175.900 -0.158 0.000 1.130 83 Y CA 0.837 58.733 58.100 -0.340 0.000 1.179 83 Y CB -0.500 37.919 38.460 -0.068 0.000 0.998 83 Y HN 0.087 nan 8.280 nan 0.000 0.532 84 A N 0.029 122.911 122.820 0.103 0.000 1.933 84 A HA -0.236 4.084 4.320 0.001 0.000 0.218 84 A C 1.892 179.550 177.584 0.124 0.000 1.175 84 A CA 2.045 54.186 52.037 0.173 0.000 0.628 84 A CB -0.796 18.445 19.000 0.401 0.000 0.814 84 A HN 0.442 nan 8.150 nan 0.000 0.444 85 D N -1.083 119.293 120.400 -0.039 0.000 2.078 85 D HA -0.178 4.462 4.640 0.001 0.000 0.193 85 D C 1.781 178.141 176.300 0.099 0.000 0.990 85 D CA 1.393 55.398 54.000 0.008 0.000 0.827 85 D CB -0.301 40.379 40.800 -0.200 0.000 0.975 85 D HN 0.544 nan 8.370 nan 0.000 0.451 86 W N 0.629 121.877 121.300 -0.087 0.000 2.342 86 W HA -0.097 4.563 4.660 0.000 0.000 0.297 86 W C 2.265 178.671 176.519 -0.188 0.000 1.213 86 W CA 0.146 57.375 57.345 -0.194 0.000 1.251 86 W CB -1.522 27.747 29.460 -0.318 0.000 1.136 86 W HN 0.144 nan 8.180 nan 0.000 0.526 87 L N -0.547 120.666 121.223 -0.015 0.000 2.081 87 L HA -0.223 4.117 4.340 0.001 0.000 0.212 87 L C 2.046 178.694 176.870 -0.370 0.000 1.080 87 L CA 2.049 56.722 54.840 -0.277 0.000 0.754 87 L CB -0.834 40.896 42.059 -0.550 0.000 0.893 87 L HN -0.191 nan 8.230 nan 0.000 0.433 88 F N -1.749 118.254 119.950 0.089 0.000 2.505 88 F HA 0.060 4.587 4.527 0.001 0.000 0.289 88 F C 2.504 178.349 175.800 0.075 0.000 1.101 88 F CA 0.951 58.998 58.000 0.078 0.000 1.446 88 F CB -1.280 37.768 39.000 0.080 0.000 1.123 88 F HN 0.124 nan 8.300 nan 0.000 0.564 89 T N -2.656 112.038 114.554 0.232 0.000 2.857 89 T HA -0.138 4.213 4.350 0.001 0.000 0.266 89 T C 2.056 176.794 174.700 0.063 0.000 1.048 89 T CA 1.633 63.824 62.100 0.153 0.000 1.139 89 T CB -1.170 67.792 68.868 0.157 0.000 0.874 89 T HN 0.313 nan 8.240 nan 0.000 0.455 90 T N 0.597 115.146 114.554 -0.008 0.000 2.788 90 T HA 0.024 4.374 4.350 0.001 0.000 0.268 90 T C -0.592 174.183 174.700 0.125 0.000 1.044 90 T CA 0.803 62.876 62.100 -0.045 0.000 1.139 90 T CB -1.678 67.011 68.868 -0.298 0.000 0.867 90 T HN 0.336 nan 8.240 nan 0.000 0.454 91 P HA 0.116 nan 4.420 nan 0.000 0.217 91 P C 1.669 179.049 177.300 0.134 0.000 1.151 91 P CA 0.635 63.814 63.100 0.130 0.000 0.828 91 P CB -0.217 31.550 31.700 0.112 0.000 0.788 92 L N -1.686 119.612 121.223 0.125 0.000 2.056 92 L HA -0.164 4.176 4.340 0.001 0.000 0.207 92 L C 2.151 179.084 176.870 0.105 0.000 1.078 92 L CA 1.099 56.008 54.840 0.114 0.000 0.749 92 L CB -1.038 41.090 42.059 0.115 0.000 0.901 92 L HN -0.035 nan 8.230 nan 0.000 0.433 93 L N -0.798 120.462 121.223 0.062 0.000 2.042 93 L HA -0.228 4.113 4.340 0.001 0.000 0.210 93 L C 2.392 179.328 176.870 0.110 0.000 1.076 93 L CA 1.580 56.395 54.840 -0.040 0.000 0.749 93 L CB -0.984 40.974 42.059 -0.168 0.000 0.893 93 L HN 0.145 nan 8.230 nan 0.000 0.432 94 L N -1.551 119.770 121.223 0.163 0.000 2.046 94 L HA -0.190 4.150 4.340 0.001 0.000 0.208 94 L C 2.373 179.381 176.870 0.229 0.000 1.077 94 L CA 1.335 56.281 54.840 0.177 0.000 0.747 94 L CB -0.959 41.197 42.059 0.162 0.000 0.896 94 L HN 0.163 nan 8.230 nan 0.000 0.432 95 L N -0.765 120.568 121.223 0.182 0.000 2.083 95 L HA -0.212 4.128 4.340 0.001 0.000 0.209 95 L C 2.222 179.200 176.870 0.179 0.000 1.083 95 L CA 1.519 56.450 54.840 0.151 0.000 0.752 95 L CB -0.796 41.321 42.059 0.098 0.000 0.899 95 L HN 0.266 nan 8.230 nan 0.000 0.433 96 D N -0.992 119.558 120.400 0.250 0.000 2.092 96 D HA -0.173 4.468 4.640 0.001 0.000 0.193 96 D C 2.196 178.776 176.300 0.467 0.000 0.994 96 D CA 1.068 55.306 54.000 0.398 0.000 0.828 96 D CB -0.037 41.065 40.800 0.502 0.000 0.963 96 D HN 0.073 nan 8.370 nan 0.000 0.450 97 L N 0.911 122.413 121.223 0.465 0.000 2.046 97 L HA -0.090 4.250 4.340 0.001 0.000 0.208 97 L C 2.422 179.528 176.870 0.393 0.000 1.077 97 L CA 1.353 56.512 54.840 0.532 0.000 0.747 97 L CB -1.301 41.126 42.059 0.613 0.000 0.896 97 L HN -0.051 nan 8.230 nan 0.000 0.432 98 A N -0.806 122.222 122.820 0.346 0.000 1.902 98 A HA -0.170 4.150 4.320 0.001 0.000 0.217 98 A C 2.305 179.846 177.584 -0.072 0.000 1.181 98 A CA 1.601 53.663 52.037 0.041 0.000 0.623 98 A CB -0.702 18.381 19.000 0.139 0.000 0.818 98 A HN 0.398 nan 8.150 nan 0.000 0.443 99 L N -1.272 119.967 121.223 0.027 0.000 2.093 99 L HA -0.131 4.209 4.340 0.001 0.000 0.208 99 L C 2.516 179.455 176.870 0.115 0.000 1.085 99 L CA 0.848 55.663 54.840 -0.041 0.000 0.755 99 L CB -0.561 41.324 42.059 -0.291 0.000 0.904 99 L HN 0.390 nan 8.230 nan 0.000 0.435 100 L N -0.625 120.779 121.223 0.301 0.000 2.131 100 L HA -0.135 4.206 4.340 0.001 0.000 0.210 100 L C 2.016 178.876 176.870 -0.018 0.000 1.092 100 L CA 1.505 56.497 54.840 0.253 0.000 0.759 100 L CB -0.150 42.036 42.059 0.211 0.000 0.903 100 L HN -0.017 nan 8.230 nan 0.000 0.435 101 V N -1.022 118.775 119.914 -0.196 0.000 3.578 101 V HA 0.142 4.262 4.120 0.001 0.000 0.290 101 V C 0.283 176.172 176.094 -0.342 0.000 1.376 101 V CA 0.642 62.705 62.300 -0.396 0.000 1.083 101 V CB -0.456 30.902 31.823 -0.774 0.000 0.911 101 V HN 0.755 nan 8.190 nan 0.000 0.433 102 D N 0.796 121.050 120.400 -0.242 0.000 2.705 102 D HA -0.171 4.470 4.640 0.001 0.000 0.240 102 D C 0.259 176.408 176.300 -0.252 0.000 1.137 102 D CA 0.769 54.653 54.000 -0.194 0.000 0.677 102 D CB -0.925 39.793 40.800 -0.137 0.000 1.049 102 D HN 0.710 nan 8.370 nan 0.000 0.427 103 A N 1.085 123.691 122.820 -0.358 0.000 2.425 103 A HA 0.332 4.652 4.320 0.001 0.000 0.242 103 A C 0.589 178.079 177.584 -0.157 0.000 1.077 103 A CA 0.080 51.896 52.037 -0.368 0.000 0.781 103 A CB 0.428 19.100 19.000 -0.546 0.000 1.020 103 A HN 0.362 nan 8.150 nan 0.000 0.494 104 D N 0.953 121.296 120.400 -0.095 0.000 2.368 104 D HA 0.060 4.701 4.640 0.001 0.000 0.240 104 D C 1.172 177.471 176.300 -0.001 0.000 1.169 104 D CA 0.100 54.078 54.000 -0.036 0.000 0.906 104 D CB 0.597 41.391 40.800 -0.011 0.000 1.187 104 D HN 0.633 nan 8.370 nan 0.000 0.435 105 Q N 0.870 120.673 119.800 0.004 0.000 2.084 105 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 105 Q C 2.060 178.086 176.000 0.043 0.000 0.978 105 Q CA 1.379 57.195 55.803 0.021 0.000 0.844 105 Q CB -0.180 28.566 28.738 0.013 0.000 0.898 105 Q HN 0.671 nan 8.270 nan 0.000 0.426 106 G N 0.338 109.165 108.800 0.044 0.000 2.418 106 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 106 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 106 G C 1.446 176.401 174.900 0.091 0.000 1.158 106 G CA 1.403 46.538 45.100 0.059 0.000 0.771 106 G HN 0.393 nan 8.290 nan 0.000 0.545 107 T N 0.283 114.901 114.554 0.107 0.000 2.821 107 T HA -0.002 4.348 4.350 0.001 0.000 0.267 107 T C 2.444 177.259 174.700 0.191 0.000 1.046 107 T CA 1.058 63.259 62.100 0.167 0.000 1.139 107 T CB -0.238 68.749 68.868 0.199 0.000 0.871 107 T HN 0.270 nan 8.240 nan 0.000 0.454 108 I N 0.735 121.398 120.570 0.155 0.000 2.226 108 I HA -0.074 4.096 4.170 0.001 0.000 0.245 108 I C 2.376 178.570 176.117 0.128 0.000 1.100 108 I CA 0.944 62.339 61.300 0.157 0.000 1.374 108 I CB -0.421 37.643 38.000 0.107 0.000 1.057 108 I HN 0.291 nan 8.210 nan 0.000 0.413 109 L N 1.362 122.644 121.223 0.099 0.000 2.046 109 L HA -0.138 4.203 4.340 0.001 0.000 0.208 109 L C 2.554 179.479 176.870 0.091 0.000 1.077 109 L CA 2.119 57.008 54.840 0.081 0.000 0.747 109 L CB -0.863 41.233 42.059 0.061 0.000 0.896 109 L HN 0.176 nan 8.230 nan 0.000 0.432 110 A N -0.349 122.540 122.820 0.115 0.000 1.883 110 A HA -0.188 4.132 4.320 0.001 0.000 0.217 110 A C 2.300 179.988 177.584 0.174 0.000 1.186 110 A CA 2.150 54.269 52.037 0.135 0.000 0.624 110 A CB -0.947 18.174 19.000 0.202 0.000 0.822 110 A HN 0.519 nan 8.150 nan 0.000 0.444 111 L N -0.687 120.652 121.223 0.192 0.000 2.027 111 L HA -0.151 4.189 4.340 0.001 0.000 0.206 111 L C 2.566 179.519 176.870 0.138 0.000 1.074 111 L CA 1.131 56.075 54.840 0.175 0.000 0.745 111 L CB -0.528 41.607 42.059 0.127 0.000 0.898 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 V N 0.080 120.066 119.914 0.120 0.000 2.343 112 V HA -0.207 3.914 4.120 0.001 0.000 0.247 112 V C 2.590 178.728 176.094 0.073 0.000 1.051 112 V CA 1.985 64.345 62.300 0.099 0.000 1.036 112 V CB -1.184 30.693 31.823 0.091 0.000 0.654 112 V HN 0.577 nan 8.190 nan 0.000 0.451 113 G N -0.443 108.395 108.800 0.063 0.000 2.418 113 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 113 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 113 G C 1.772 176.687 174.900 0.025 0.000 1.158 113 G CA 0.984 46.104 45.100 0.033 0.000 0.771 113 G HN 0.600 nan 8.290 nan 0.000 0.545 114 A N 0.620 123.467 122.820 0.044 0.000 1.933 114 A HA -0.089 4.232 4.320 0.001 0.000 0.218 114 A C 2.098 179.721 177.584 0.065 0.000 1.175 114 A CA 2.029 54.091 52.037 0.042 0.000 0.628 114 A CB -0.505 18.573 19.000 0.130 0.000 0.814 114 A HN 0.388 nan 8.150 nan 0.000 0.444 115 D N -0.443 120.012 120.400 0.091 0.000 2.144 115 D HA -0.092 4.549 4.640 0.001 0.000 0.200 115 D C 2.020 178.336 176.300 0.028 0.000 0.978 115 D CA 1.425 55.478 54.000 0.089 0.000 0.833 115 D CB -0.216 40.661 40.800 0.129 0.000 0.961 115 D HN 0.377 nan 8.370 nan 0.000 0.470 116 G N 0.909 109.718 108.800 0.016 0.000 2.408 116 G HA2 -0.160 3.800 3.960 0.001 0.000 0.217 116 G HA3 -0.160 3.800 3.960 0.001 0.000 0.217 116 G C 1.930 176.818 174.900 -0.020 0.000 1.150 116 G CA 0.184 45.274 45.100 -0.017 0.000 0.776 116 G HN 0.301 nan 8.290 nan 0.000 0.542 117 I N 0.291 120.856 120.570 -0.008 0.000 2.252 117 I HA -0.151 4.020 4.170 0.001 0.000 0.245 117 I C 2.757 178.869 176.117 -0.007 0.000 1.102 117 I CA 1.109 62.404 61.300 -0.009 0.000 1.385 117 I CB -0.161 37.833 38.000 -0.010 0.000 1.064 117 I HN 0.234 nan 8.210 nan 0.000 0.414 118 M N 0.746 120.343 119.600 -0.005 0.000 2.065 118 M HA -0.244 4.236 4.480 0.001 0.000 0.259 118 M C 2.215 178.502 176.300 -0.021 0.000 1.069 118 M CA 2.063 57.350 55.300 -0.023 0.000 1.110 118 M CB 0.032 32.624 32.600 -0.014 0.000 1.328 118 M HN 0.078 nan 8.290 nan 0.000 0.405 119 I N 0.244 120.811 120.570 -0.005 0.000 2.286 119 I HA -0.099 4.071 4.170 0.001 0.000 0.245 119 I C 2.700 178.852 176.117 0.058 0.000 1.104 119 I CA 1.510 62.850 61.300 0.066 0.000 1.397 119 I CB -2.319 35.715 38.000 0.055 0.000 1.072 119 I HN 0.427 nan 8.210 nan 0.000 0.417 120 G N 1.191 109.979 108.800 -0.019 0.000 2.446 120 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 120 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 120 G C 1.703 176.519 174.900 -0.139 0.000 1.168 120 G CA 1.807 46.859 45.100 -0.079 0.000 0.771 120 G HN 0.477 nan 8.290 nan 0.000 0.551 121 T N -1.219 113.281 114.554 -0.090 0.000 2.904 121 T HA 0.109 4.460 4.350 0.001 0.000 0.267 121 T C 2.425 177.065 174.700 -0.100 0.000 1.059 121 T CA 1.479 63.522 62.100 -0.096 0.000 1.137 121 T CB -0.454 68.508 68.868 0.157 0.000 0.879 121 T HN 0.248 nan 8.240 nan 0.000 0.467 122 G N 1.549 110.324 108.800 -0.043 0.000 2.418 122 G HA2 -0.077 3.883 3.960 0.001 0.000 0.217 122 G HA3 -0.077 3.883 3.960 0.001 0.000 0.217 122 G C 1.430 176.265 174.900 -0.109 0.000 1.158 122 G CA 0.898 45.993 45.100 -0.008 0.000 0.771 122 G HN 0.462 nan 8.290 nan 0.000 0.545 123 L N 0.855 121.939 121.223 -0.232 0.000 2.056 123 L HA 0.036 4.377 4.340 0.001 0.000 0.207 123 L C 2.911 179.512 176.870 -0.450 0.000 1.078 123 L CA 1.329 55.807 54.840 -0.603 0.000 0.749 123 L CB -0.586 41.262 42.059 -0.352 0.000 0.901 123 L HN 0.076 nan 8.230 nan 0.000 0.433 124 V N 0.232 119.877 119.914 -0.449 0.000 2.332 124 V HA -0.256 3.865 4.120 0.001 0.000 0.248 124 V C 2.617 178.398 176.094 -0.520 0.000 1.055 124 V CA 1.877 63.806 62.300 -0.618 0.000 1.038 124 V CB -1.628 29.514 31.823 -1.135 0.000 0.651 124 V HN 0.645 nan 8.190 nan 0.000 0.450 125 G N -0.562 108.031 108.800 -0.346 0.000 2.418 125 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 125 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 125 G C 1.724 176.698 174.900 0.123 0.000 1.158 125 G CA 0.972 46.083 45.100 0.019 0.000 0.771 125 G HN 0.627 nan 8.290 nan 0.000 0.545 126 A N 0.183 123.051 122.820 0.078 0.000 2.015 126 A HA 0.227 4.548 4.320 0.001 0.000 0.219 126 A C 2.123 179.718 177.584 0.019 0.000 1.163 126 A CA 0.867 52.984 52.037 0.134 0.000 0.646 126 A CB -0.187 18.766 19.000 -0.078 0.000 0.806 126 A HN 0.367 nan 8.150 nan 0.000 0.448 127 L N -0.270 120.907 121.223 -0.076 0.000 2.667 127 L HA 0.113 4.453 4.340 0.001 0.000 0.232 127 L C 0.044 176.908 176.870 -0.010 0.000 1.138 127 L CA -0.262 54.552 54.840 -0.043 0.000 0.921 127 L CB -0.004 41.987 42.059 -0.114 0.000 1.180 127 L HN 0.047 nan 8.230 nan 0.000 0.487 128 T N 0.474 115.025 114.554 -0.005 0.000 2.814 128 T HA 0.095 4.446 4.350 0.001 0.000 0.297 128 T C 1.192 175.947 174.700 0.093 0.000 0.956 128 T CA -0.045 62.093 62.100 0.065 0.000 1.123 128 T CB 1.352 70.316 68.868 0.160 0.000 0.902 128 T HN 0.184 nan 8.240 nan 0.000 0.528 129 K N 1.811 122.292 120.400 0.135 0.000 2.228 129 K HA 0.069 4.389 4.320 0.001 0.000 0.202 129 K C 0.469 177.165 176.600 0.160 0.000 1.051 129 K CA 0.460 56.853 56.287 0.177 0.000 0.960 129 K CB 0.328 32.907 32.500 0.131 0.000 0.743 129 K HN 0.324 nan 8.250 nan 0.000 0.458 130 V N 2.752 122.711 119.914 0.074 0.000 2.372 130 V HA -0.049 4.071 4.120 0.001 0.000 0.261 130 V C 0.774 176.872 176.094 0.007 0.000 1.055 130 V CA -0.206 62.051 62.300 -0.072 0.000 0.930 130 V CB 0.076 31.572 31.823 -0.544 0.000 1.031 130 V HN 0.212 nan 8.190 nan 0.000 0.479 131 Y N 4.643 124.935 120.300 -0.014 0.000 2.029 131 Y HA -0.371 4.180 4.550 0.000 0.000 0.269 131 Y C 2.699 178.673 175.900 0.124 0.000 1.201 131 Y CA 2.567 60.677 58.100 0.017 0.000 1.115 131 Y CB -0.330 38.224 38.460 0.157 0.000 0.945 131 Y HN 0.628 nan 8.280 nan 0.000 0.497 132 S N -1.056 114.717 115.700 0.122 0.000 2.383 132 S HA -0.222 4.248 4.470 0.001 0.000 0.229 132 S C 1.944 176.719 174.600 0.292 0.000 1.030 132 S CA 1.522 59.836 58.200 0.190 0.000 1.002 132 S CB -0.707 62.580 63.200 0.145 0.000 0.829 132 S HN 0.572 nan 8.310 nan 0.000 0.467 133 Y N 1.916 122.264 120.300 0.079 0.000 2.333 133 Y HA 0.082 4.632 4.550 0.001 0.000 0.290 133 Y C 2.422 178.363 175.900 0.069 0.000 1.144 133 Y CA 0.484 58.619 58.100 0.058 0.000 1.228 133 Y CB -0.863 37.674 38.460 0.128 0.000 0.985 133 Y HN 0.330 nan 8.280 nan 0.000 0.542 134 R N -0.926 119.637 120.500 0.106 0.000 2.105 134 R HA -0.177 4.163 4.340 0.001 0.000 0.239 134 R C 1.885 178.139 176.300 -0.078 0.000 1.135 134 R CA 1.744 57.825 56.100 -0.032 0.000 0.967 134 R CB -0.643 29.390 30.300 -0.444 0.000 0.861 134 R HN 0.247 nan 8.270 nan 0.000 0.442 135 F N -0.277 119.768 119.950 0.159 0.000 2.456 135 F HA -0.073 4.454 4.527 0.001 0.000 0.298 135 F C 2.239 178.145 175.800 0.176 0.000 1.104 135 F CA 0.480 58.583 58.000 0.172 0.000 1.435 135 F CB -0.398 38.607 39.000 0.008 0.000 1.078 135 F HN -0.226 nan 8.300 nan 0.000 0.546 136 V N -1.225 118.775 119.914 0.143 0.000 2.358 136 V HA -0.288 3.833 4.120 0.001 0.000 0.246 136 V C 2.002 177.987 176.094 -0.181 0.000 1.047 136 V CA 1.621 63.862 62.300 -0.098 0.000 1.035 136 V CB -0.803 30.800 31.823 -0.367 0.000 0.658 136 V HN 0.413 nan 8.190 nan 0.000 0.452 137 W N -1.226 120.093 121.300 0.032 0.000 2.388 137 W HA -0.162 4.499 4.660 0.000 0.000 0.294 137 W C 2.440 178.903 176.519 -0.093 0.000 1.212 137 W CA 0.915 58.232 57.345 -0.047 0.000 1.271 137 W CB -0.479 28.939 29.460 -0.069 0.000 1.126 137 W HN 0.369 nan 8.180 nan 0.000 0.535 138 W N 1.201 122.444 121.300 -0.094 0.000 2.358 138 W HA -0.208 4.453 4.660 0.001 0.000 0.303 138 W C 2.324 178.783 176.519 -0.100 0.000 1.208 138 W CA 2.861 60.035 57.345 -0.285 0.000 1.274 138 W CB -0.588 28.667 29.460 -0.342 0.000 1.138 138 W HN -0.143 nan 8.180 nan 0.000 0.515 139 A N 0.449 123.347 122.820 0.131 0.000 1.873 139 A HA -0.166 4.155 4.320 0.001 0.000 0.215 139 A C 2.011 179.480 177.584 -0.191 0.000 1.186 139 A CA 1.956 53.951 52.037 -0.069 0.000 0.616 139 A CB -1.006 18.082 19.000 0.147 0.000 0.823 139 A HN 0.391 nan 8.150 nan 0.000 0.442 140 I N -0.689 119.812 120.570 -0.114 0.000 2.226 140 I HA -0.222 3.948 4.170 0.001 0.000 0.245 140 I C 2.847 178.899 176.117 -0.109 0.000 1.100 140 I CA 1.526 62.770 61.300 -0.092 0.000 1.374 140 I CB -0.243 37.734 38.000 -0.038 0.000 1.057 140 I HN 0.415 nan 8.210 nan 0.000 0.413 141 S N 0.096 115.713 115.700 -0.138 0.000 2.368 141 S HA -0.196 4.275 4.470 0.001 0.000 0.225 141 S C 2.057 176.505 174.600 -0.255 0.000 1.030 141 S CA 2.262 60.358 58.200 -0.173 0.000 0.999 141 S CB -0.330 62.741 63.200 -0.215 0.000 0.844 141 S HN 0.428 nan 8.310 nan 0.000 0.459 142 T N 1.778 116.062 114.554 -0.450 0.000 2.867 142 T HA 0.090 4.441 4.350 0.001 0.000 0.268 142 T C 2.027 176.587 174.700 -0.233 0.000 1.057 142 T CA 1.149 62.974 62.100 -0.459 0.000 1.136 142 T CB -0.554 67.795 68.868 -0.865 0.000 0.874 142 T HN 0.521 nan 8.240 nan 0.000 0.466 143 A N 1.329 124.036 122.820 -0.188 0.000 1.930 143 A HA 0.236 4.557 4.320 0.001 0.000 0.217 143 A C 2.603 180.176 177.584 -0.019 0.000 1.175 143 A CA 1.616 53.600 52.037 -0.089 0.000 0.627 143 A CB -0.925 18.026 19.000 -0.082 0.000 0.815 143 A HN 0.493 nan 8.150 nan 0.000 0.443 144 A N -0.642 122.161 122.820 -0.029 0.000 1.930 144 A HA -0.065 4.256 4.320 0.001 0.000 0.217 144 A C 2.247 179.888 177.584 0.096 0.000 1.175 144 A CA 1.688 53.745 52.037 0.034 0.000 0.627 144 A CB -0.508 18.492 19.000 0.000 0.000 0.815 144 A HN 0.603 nan 8.150 nan 0.000 0.443 145 M N -0.420 119.201 119.600 0.036 0.000 2.117 145 M HA -0.093 4.387 4.480 0.001 0.000 0.262 145 M C 1.847 178.190 176.300 0.071 0.000 1.065 145 M CA 1.636 56.984 55.300 0.080 0.000 1.114 145 M CB -0.298 32.325 32.600 0.039 0.000 1.361 145 M HN 0.403 nan 8.290 nan 0.000 0.408 146 L N -0.739 120.509 121.223 0.042 0.000 2.083 146 L HA -0.238 4.103 4.340 0.001 0.000 0.209 146 L C 2.545 179.467 176.870 0.086 0.000 1.083 146 L CA 1.404 56.272 54.840 0.046 0.000 0.752 146 L CB -0.990 41.082 42.059 0.022 0.000 0.899 146 L HN 0.384 nan 8.230 nan 0.000 0.433 147 Y N 0.830 121.138 120.300 0.013 0.000 2.145 147 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 147 Y C 2.378 178.321 175.900 0.072 0.000 1.145 147 Y CA 1.558 59.680 58.100 0.036 0.000 1.148 147 Y CB -0.177 38.284 38.460 0.002 0.000 0.981 147 Y HN -0.011 nan 8.280 nan 0.000 0.507 148 I N -0.126 120.468 120.570 0.040 0.000 2.127 148 I HA -0.364 3.806 4.170 0.001 0.000 0.241 148 I C 2.382 178.361 176.117 -0.230 0.000 1.075 148 I CA 1.559 62.801 61.300 -0.097 0.000 1.334 148 I CB -0.539 37.457 38.000 -0.006 0.000 1.040 148 I HN 0.263 nan 8.210 nan 0.000 0.405 149 L N -0.692 120.434 121.223 -0.162 0.000 2.083 149 L HA -0.264 4.077 4.340 0.001 0.000 0.209 149 L C 2.689 179.499 176.870 -0.100 0.000 1.083 149 L CA 1.498 56.225 54.840 -0.187 0.000 0.752 149 L CB -0.827 41.157 42.059 -0.125 0.000 0.899 149 L HN 0.289 nan 8.230 nan 0.000 0.433 150 Y N 0.568 120.791 120.300 -0.129 0.000 2.114 150 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 150 Y C 2.457 178.368 175.900 0.018 0.000 1.143 150 Y CA 1.790 59.907 58.100 0.028 0.000 1.135 150 Y CB -0.309 38.141 38.460 -0.017 0.000 0.980 150 Y HN -0.180 nan 8.280 nan 0.000 0.499 151 V N 0.562 120.395 119.914 -0.135 0.000 2.407 151 V HA -0.321 3.800 4.120 0.001 0.000 0.248 151 V C 2.436 178.331 176.094 -0.332 0.000 1.055 151 V CA 1.981 64.146 62.300 -0.226 0.000 1.049 151 V CB -0.726 30.905 31.823 -0.321 0.000 0.662 151 V HN 0.459 nan 8.190 nan 0.000 0.455 152 L N -1.677 119.277 121.223 -0.450 0.000 2.056 152 L HA -0.135 4.205 4.340 0.001 0.000 0.207 152 L C 2.337 179.112 176.870 -0.157 0.000 1.078 152 L CA 1.668 56.196 54.840 -0.519 0.000 0.749 152 L CB -0.500 41.263 42.059 -0.493 0.000 0.901 152 L HN 0.329 nan 8.230 nan 0.000 0.433 153 F N -0.275 119.455 119.950 -0.368 0.000 2.187 153 F HA -0.141 4.387 4.527 0.001 0.000 0.295 153 F C 1.964 177.439 175.800 -0.542 0.000 1.091 153 F CA 1.463 59.168 58.000 -0.491 0.000 1.308 153 F CB 0.008 38.556 39.000 -0.753 0.000 1.030 153 F HN -0.131 nan 8.300 nan 0.000 0.487 154 F N -0.708 119.147 119.950 -0.160 0.000 2.343 154 F HA 0.251 4.779 4.527 0.001 0.000 0.286 154 F C 2.571 178.285 175.800 -0.143 0.000 1.057 154 F CA 0.920 58.787 58.000 -0.223 0.000 1.365 154 F CB -1.369 37.386 39.000 -0.409 0.000 1.114 154 F HN -0.093 nan 8.300 nan 0.000 0.545 155 G N -0.043 108.801 108.800 0.073 0.000 2.414 155 G HA2 -0.212 3.748 3.960 0.001 0.000 0.215 155 G HA3 -0.212 3.748 3.960 0.001 0.000 0.215 155 G C 1.544 176.567 174.900 0.205 0.000 1.188 155 G CA 0.614 45.796 45.100 0.137 0.000 0.783 155 G HN 0.150 nan 8.290 nan 0.000 0.537 156 F N 1.771 121.654 119.950 -0.111 0.000 2.186 156 F HA 0.001 4.528 4.527 0.001 0.000 0.299 156 F C 3.064 178.605 175.800 -0.431 0.000 1.090 156 F CA 1.254 59.093 58.000 -0.270 0.000 1.307 156 F CB -1.064 37.825 39.000 -0.185 0.000 1.019 156 F HN 0.058 nan 8.300 nan 0.000 0.489 157 T N -1.298 113.278 114.554 0.036 0.000 2.684 157 T HA -0.227 4.123 4.350 0.001 0.000 0.267 157 T C 2.358 177.003 174.700 -0.091 0.000 1.036 157 T CA 1.759 63.870 62.100 0.017 0.000 1.148 157 T CB -0.599 68.219 68.868 -0.083 0.000 0.863 157 T HN 0.243 nan 8.240 nan 0.000 0.436 158 S N 0.311 115.972 115.700 -0.065 0.000 2.382 158 S HA -0.132 4.338 4.470 0.001 0.000 0.228 158 S C 2.064 176.599 174.600 -0.107 0.000 1.027 158 S CA 1.443 59.607 58.200 -0.060 0.000 0.991 158 S CB -0.194 62.992 63.200 -0.022 0.000 0.823 158 S HN 0.261 nan 8.310 nan 0.000 0.469 159 K N 1.256 121.556 120.400 -0.166 0.000 2.097 159 K HA 0.231 4.551 4.320 0.001 0.000 0.205 159 K C 2.016 178.455 176.600 -0.269 0.000 1.050 159 K CA 1.221 57.370 56.287 -0.230 0.000 0.938 159 K CB -0.706 31.591 32.500 -0.339 0.000 0.718 159 K HN 0.347 nan 8.250 nan 0.000 0.442 160 A N 0.247 122.854 122.820 -0.355 0.000 2.015 160 A HA -0.116 4.204 4.320 0.001 0.000 0.219 160 A C 1.863 179.361 177.584 -0.144 0.000 1.163 160 A CA 1.620 53.466 52.037 -0.318 0.000 0.646 160 A CB -0.430 18.320 19.000 -0.417 0.000 0.806 160 A HN 0.318 nan 8.150 nan 0.000 0.448 161 E N 0.310 120.444 120.200 -0.109 0.000 2.338 161 E HA -0.093 4.257 4.350 0.001 0.000 0.197 161 E C 2.072 178.636 176.600 -0.060 0.000 1.007 161 E CA 1.106 57.468 56.400 -0.063 0.000 0.849 161 E CB -0.175 29.495 29.700 -0.050 0.000 0.774 161 E HN 0.761 nan 8.360 nan 0.000 0.506 162 S N -0.950 114.702 115.700 -0.079 0.000 2.558 162 S HA 0.098 4.568 4.470 0.001 0.000 0.217 162 S C 0.852 175.416 174.600 -0.059 0.000 0.975 162 S CA -0.125 58.035 58.200 -0.065 0.000 0.912 162 S CB 0.079 63.234 63.200 -0.074 0.000 0.776 162 S HN -0.036 nan 8.310 nan 0.000 0.526 163 M N 2.482 122.043 119.600 -0.066 0.000 2.369 163 M HA 0.401 4.882 4.480 0.001 0.000 0.291 163 M C 0.593 176.875 176.300 -0.030 0.000 1.178 163 M CA -0.644 54.626 55.300 -0.050 0.000 0.996 163 M CB 0.707 33.270 32.600 -0.061 0.000 1.472 163 M HN 0.340 nan 8.290 nan 0.000 0.496 164 R N 1.281 121.770 120.500 -0.018 0.000 2.694 164 R HA 0.212 4.552 4.340 0.001 0.000 0.268 164 R C -1.878 174.416 176.300 -0.009 0.000 1.061 164 R CA -1.010 55.084 56.100 -0.010 0.000 1.133 164 R CB -0.473 29.827 30.300 -0.000 0.000 1.020 164 R HN 0.325 nan 8.270 nan 0.000 0.475 165 P HA -0.302 nan 4.420 nan 0.000 0.218 165 P C 0.898 178.195 177.300 -0.005 0.000 1.154 165 P CA 1.740 64.836 63.100 -0.007 0.000 0.872 165 P CB 0.172 31.868 31.700 -0.007 0.000 0.790 166 E N 0.125 120.323 120.200 -0.003 0.000 2.077 166 E HA -0.123 4.227 4.350 0.001 0.000 0.193 166 E C 1.940 178.534 176.600 -0.010 0.000 0.989 166 E CA 1.170 57.567 56.400 -0.004 0.000 0.800 166 E CB -1.065 28.639 29.700 0.006 0.000 0.746 166 E HN 0.009 nan 8.360 nan 0.000 0.452 167 V N 0.788 120.698 119.914 -0.007 0.000 2.307 167 V HA -0.197 3.923 4.120 0.001 0.000 0.245 167 V C 2.402 178.511 176.094 0.024 0.000 1.045 167 V CA 1.714 64.009 62.300 -0.010 0.000 1.024 167 V CB -1.008 30.806 31.823 -0.015 0.000 0.651 167 V HN 0.456 nan 8.190 nan 0.000 0.449 168 A N 1.004 123.835 122.820 0.017 0.000 1.883 168 A HA -0.234 4.086 4.320 0.001 0.000 0.217 168 A C 2.570 180.194 177.584 0.066 0.000 1.186 168 A CA 2.564 54.629 52.037 0.047 0.000 0.624 168 A CB -0.852 18.154 19.000 0.010 0.000 0.822 168 A HN 0.683 nan 8.150 nan 0.000 0.444 169 S N -1.116 114.594 115.700 0.017 0.000 2.368 169 S HA -0.134 4.337 4.470 0.001 0.000 0.224 169 S C 1.839 176.420 174.600 -0.031 0.000 1.029 169 S CA 1.866 60.060 58.200 -0.009 0.000 0.988 169 S CB -1.170 62.019 63.200 -0.019 0.000 0.838 169 S HN 0.475 nan 8.310 nan 0.000 0.462 170 T N 1.696 116.231 114.554 -0.031 0.000 2.821 170 T HA 0.056 4.406 4.350 0.001 0.000 0.267 170 T C 1.273 175.921 174.700 -0.087 0.000 1.046 170 T CA 1.249 63.301 62.100 -0.080 0.000 1.139 170 T CB -0.540 68.264 68.868 -0.107 0.000 0.871 170 T HN 0.480 nan 8.240 nan 0.000 0.454 171 F N 2.529 122.407 119.950 -0.121 0.000 2.134 171 F HA -0.050 4.478 4.527 0.001 0.000 0.299 171 F C 2.052 177.792 175.800 -0.099 0.000 1.097 171 F CA 1.106 59.046 58.000 -0.100 0.000 1.264 171 F CB -0.179 38.780 39.000 -0.068 0.000 1.001 171 F HN -0.145 nan 8.300 nan 0.000 0.479 172 K N 0.465 120.724 120.400 -0.234 0.000 2.063 172 K HA -0.118 4.203 4.320 0.001 0.000 0.208 172 K C 2.243 178.658 176.600 -0.309 0.000 1.048 172 K CA 1.614 57.718 56.287 -0.305 0.000 0.928 172 K CB -1.097 31.331 32.500 -0.120 0.000 0.713 172 K HN 0.290 nan 8.250 nan 0.000 0.442 173 V N 1.850 121.627 119.914 -0.228 0.000 2.307 173 V HA -0.200 3.920 4.120 0.001 0.000 0.245 173 V C 2.492 178.447 176.094 -0.233 0.000 1.045 173 V CA 1.393 63.582 62.300 -0.186 0.000 1.024 173 V CB -0.490 31.247 31.823 -0.144 0.000 0.651 173 V HN 0.178 nan 8.190 nan 0.000 0.449 174 L N -0.239 120.789 121.223 -0.325 0.000 2.083 174 L HA -0.182 4.159 4.340 0.001 0.000 0.209 174 L C 2.759 179.464 176.870 -0.274 0.000 1.083 174 L CA 1.744 56.377 54.840 -0.346 0.000 0.752 174 L CB -0.631 41.140 42.059 -0.479 0.000 0.899 174 L HN 0.297 nan 8.230 nan 0.000 0.433 175 R N 0.473 120.653 120.500 -0.533 0.000 2.073 175 R HA -0.169 4.171 4.340 0.001 0.000 0.234 175 R C 2.086 178.253 176.300 -0.222 0.000 1.134 175 R CA 1.836 57.619 56.100 -0.529 0.000 0.952 175 R CB -0.152 29.597 30.300 -0.918 0.000 0.850 175 R HN 0.399 nan 8.270 nan 0.000 0.433 176 N N 0.317 118.917 118.700 -0.167 0.000 2.120 176 N HA -0.133 4.607 4.740 0.001 0.000 0.188 176 N C 1.879 177.371 175.510 -0.029 0.000 1.024 176 N CA 1.299 54.321 53.050 -0.047 0.000 0.852 176 N CB -0.436 38.028 38.487 -0.040 0.000 1.003 176 N HN 0.064 nan 8.380 nan 0.000 0.424 177 V N 1.254 121.152 119.914 -0.025 0.000 2.295 177 V HA -0.220 3.900 4.120 0.001 0.000 0.246 177 V C 2.237 178.398 176.094 0.111 0.000 1.049 177 V CA 1.845 64.177 62.300 0.052 0.000 1.024 177 V CB -0.951 30.917 31.823 0.075 0.000 0.648 177 V HN 0.352 nan 8.190 nan 0.000 0.447 178 T N -0.118 114.480 114.554 0.074 0.000 2.684 178 T HA -0.179 4.171 4.350 0.001 0.000 0.267 178 T C 1.943 176.582 174.700 -0.102 0.000 1.036 178 T CA 1.753 63.845 62.100 -0.014 0.000 1.148 178 T CB -0.274 68.447 68.868 -0.245 0.000 0.863 178 T HN 0.269 nan 8.240 nan 0.000 0.436 179 V N 1.188 121.031 119.914 -0.118 0.000 2.343 179 V HA -0.155 3.965 4.120 0.001 0.000 0.247 179 V C 2.640 178.740 176.094 0.010 0.000 1.051 179 V CA 1.404 63.645 62.300 -0.098 0.000 1.036 179 V CB -0.667 31.077 31.823 -0.132 0.000 0.654 179 V HN 0.319 nan 8.190 nan 0.000 0.451 180 V N -0.475 119.458 119.914 0.033 0.000 2.270 180 V HA -0.225 3.895 4.120 0.001 0.000 0.245 180 V C 2.286 178.459 176.094 0.132 0.000 1.043 180 V CA 1.860 64.195 62.300 0.059 0.000 1.014 180 V CB -0.513 31.332 31.823 0.037 0.000 0.645 180 V HN 0.405 nan 8.190 nan 0.000 0.447 181 L N -1.652 119.693 121.223 0.203 0.000 1.989 181 L HA -0.205 4.136 4.340 0.001 0.000 0.211 181 L C 2.532 179.662 176.870 0.434 0.000 1.071 181 L CA 2.121 57.134 54.840 0.287 0.000 0.749 181 L CB -0.636 41.637 42.059 0.357 0.000 0.890 181 L HN 0.394 nan 8.230 nan 0.000 0.431 182 W N 0.264 121.644 121.300 0.132 0.000 2.335 182 W HA -0.174 4.487 4.660 0.000 0.000 0.311 182 W C 2.935 179.533 176.519 0.132 0.000 1.213 182 W CA 1.281 58.682 57.345 0.093 0.000 1.274 182 W CB -1.125 28.298 29.460 -0.062 0.000 1.148 182 W HN 0.033 nan 8.180 nan 0.000 0.498 183 S N -0.018 115.864 115.700 0.304 0.000 2.419 183 S HA -0.165 4.306 4.470 0.001 0.000 0.235 183 S C 1.981 176.687 174.600 0.178 0.000 1.019 183 S CA 1.329 59.639 58.200 0.184 0.000 0.982 183 S CB -0.726 62.535 63.200 0.103 0.000 0.789 183 S HN 0.271 nan 8.310 nan 0.000 0.490 184 A N 0.225 123.145 122.820 0.166 0.000 1.969 184 A HA -0.041 4.279 4.320 0.001 0.000 0.218 184 A C 1.756 179.372 177.584 0.052 0.000 1.169 184 A CA 1.033 53.107 52.037 0.062 0.000 0.635 184 A CB -0.754 18.223 19.000 -0.039 0.000 0.810 184 A HN 0.516 nan 8.150 nan 0.000 0.445 185 Y N 0.669 121.004 120.300 0.058 0.000 2.097 185 Y HA -0.144 4.406 4.550 0.001 0.000 0.282 185 Y C 0.016 176.090 175.900 0.290 0.000 1.152 185 Y CA 2.221 60.402 58.100 0.134 0.000 1.136 185 Y CB -1.338 37.043 38.460 -0.132 0.000 0.975 185 Y HN 0.331 nan 8.280 nan 0.000 0.498 186 P HA -0.114 nan 4.420 nan 0.000 0.220 186 P C 1.615 179.345 177.300 0.718 0.000 1.148 186 P CA 1.526 64.954 63.100 0.548 0.000 0.803 186 P CB -0.001 31.830 31.700 0.218 0.000 0.782 187 V N 0.183 120.350 119.914 0.421 0.000 2.323 187 V HA -0.161 3.960 4.120 0.001 0.000 0.244 187 V C 2.835 179.053 176.094 0.206 0.000 1.041 187 V CA 1.518 63.996 62.300 0.296 0.000 1.025 187 V CB -1.177 30.741 31.823 0.158 0.000 0.656 187 V HN -0.063 nan 8.190 nan 0.000 0.451 188 V N -1.125 118.842 119.914 0.088 0.000 2.343 188 V HA -0.295 3.825 4.120 0.001 0.000 0.247 188 V C 2.031 178.189 176.094 0.105 0.000 1.051 188 V CA 2.375 64.598 62.300 -0.129 0.000 1.036 188 V CB -0.739 30.676 31.823 -0.679 0.000 0.654 188 V HN 0.768 nan 8.190 nan 0.000 0.451 189 W N 0.147 121.618 121.300 0.285 0.000 2.335 189 W HA -0.241 4.420 4.660 0.001 0.000 0.311 189 W C 2.224 178.898 176.519 0.258 0.000 1.213 189 W CA 1.862 59.495 57.345 0.481 0.000 1.274 189 W CB -0.288 29.559 29.460 0.646 0.000 1.148 189 W HN 0.186 nan 8.180 nan 0.000 0.498 190 L N 1.260 122.818 121.223 0.558 0.000 2.083 190 L HA -0.167 4.174 4.340 0.001 0.000 0.209 190 L C 2.317 179.230 176.870 0.072 0.000 1.083 190 L CA 2.339 57.304 54.840 0.210 0.000 0.752 190 L CB -0.941 41.126 42.059 0.014 0.000 0.899 190 L HN 0.320 nan 8.230 nan 0.000 0.433 191 I N -3.814 116.796 120.570 0.065 0.000 3.030 191 I HA 0.271 4.441 4.170 0.001 0.000 0.270 191 I C 1.371 177.490 176.117 0.003 0.000 1.211 191 I CA 0.347 61.658 61.300 0.020 0.000 1.479 191 I CB -1.058 36.944 38.000 0.002 0.000 1.105 191 I HN 0.123 nan 8.210 nan 0.000 0.447 192 G N 1.220 110.013 108.800 -0.013 0.000 2.588 192 G HA2 0.176 4.137 3.960 0.001 0.000 0.278 192 G HA3 0.176 4.137 3.960 0.001 0.000 0.278 192 G C 0.965 175.853 174.900 -0.019 0.000 1.307 192 G CA 0.221 45.316 45.100 -0.009 0.000 1.016 192 G HN 0.377 nan 8.290 nan 0.000 0.503 193 S N -1.641 114.078 115.700 0.031 0.000 2.537 193 S HA -0.068 4.402 4.470 0.001 0.000 0.240 193 S C 1.442 176.089 174.600 0.078 0.000 0.981 193 S CA 1.541 59.786 58.200 0.074 0.000 0.948 193 S CB -0.172 63.085 63.200 0.095 0.000 0.759 193 S HN 0.693 nan 8.310 nan 0.000 0.531 194 E N 0.758 120.855 120.200 -0.172 0.000 2.250 194 E HA 0.189 4.539 4.350 0.001 0.000 0.192 194 E C 1.622 177.686 176.600 -0.894 0.000 0.986 194 E CA 0.523 56.641 56.400 -0.470 0.000 0.849 194 E CB -0.009 29.198 29.700 -0.822 0.000 0.797 194 E HN 0.663 nan 8.360 nan 0.000 0.482 195 G N 1.126 109.481 108.800 -0.741 0.000 2.887 195 G HA2 0.468 4.429 3.960 0.001 0.000 0.210 195 G HA3 0.468 4.429 3.960 0.001 0.000 0.210 195 G C -0.509 174.521 174.900 0.216 0.000 1.964 195 G CA 0.067 44.898 45.100 -0.448 0.000 0.738 195 G HN 0.178 nan 8.290 nan 0.000 0.790 196 A N 0.682 123.648 122.820 0.244 0.000 2.391 196 A HA 0.568 4.889 4.320 0.001 0.000 0.316 196 A C 0.881 178.542 177.584 0.129 0.000 1.381 196 A CA 0.264 52.444 52.037 0.238 0.000 0.998 196 A CB -0.038 19.024 19.000 0.103 0.000 1.147 196 A HN 1.174 nan 8.150 nan 0.000 0.545 197 G N 2.484 111.371 108.800 0.146 0.000 2.819 197 G HA2 0.220 4.181 3.960 0.001 0.000 0.272 197 G HA3 0.220 4.181 3.960 0.001 0.000 0.272 197 G C 0.611 175.541 174.900 0.051 0.000 0.701 197 G CA -0.014 45.136 45.100 0.083 0.000 2.095 197 G HN 0.780 nan 8.290 nan 0.000 0.577 198 I N -0.119 120.473 120.570 0.037 0.000 2.716 198 I HA 0.010 4.181 4.170 0.001 0.000 0.259 198 I C 0.408 176.532 176.117 0.012 0.000 1.172 198 I CA 0.537 61.849 61.300 0.020 0.000 1.478 198 I CB 0.219 38.225 38.000 0.011 0.000 1.104 198 I HN 0.066 nan 8.210 nan 0.000 0.439 199 V N 2.171 122.092 119.914 0.011 0.000 2.680 199 V HA 0.361 4.482 4.120 0.001 0.000 0.309 199 V C -2.261 173.847 176.094 0.023 0.000 1.052 199 V CA -1.727 60.576 62.300 0.006 0.000 0.908 199 V CB 1.610 33.422 31.823 -0.018 0.000 1.001 199 V HN -0.033 nan 8.190 nan 0.000 0.431 200 P HA 0.121 nan 4.420 nan 0.000 0.272 200 P C 0.795 178.141 177.300 0.077 0.000 1.230 200 P CA -0.328 62.804 63.100 0.053 0.000 0.788 200 P CB 1.248 32.982 31.700 0.056 0.000 0.949 201 L N 2.388 123.672 121.223 0.102 0.000 2.129 201 L HA -0.215 4.126 4.340 0.001 0.000 0.212 201 L C 2.191 179.171 176.870 0.183 0.000 1.087 201 L CA 1.949 56.880 54.840 0.152 0.000 0.757 201 L CB -1.379 40.778 42.059 0.163 0.000 0.896 201 L HN 0.489 nan 8.230 nan 0.000 0.434 202 N N -0.435 118.371 118.700 0.176 0.000 2.069 202 N HA -0.220 4.521 4.740 0.001 0.000 0.191 202 N C 1.742 177.379 175.510 0.211 0.000 1.031 202 N CA 1.867 55.065 53.050 0.247 0.000 0.852 202 N CB 0.010 38.631 38.487 0.224 0.000 1.018 202 N HN 0.372 nan 8.380 nan 0.000 0.423 203 I N 1.487 122.109 120.570 0.087 0.000 2.500 203 I HA -0.108 4.062 4.170 0.001 0.000 0.252 203 I C 2.441 178.498 176.117 -0.100 0.000 1.142 203 I CA 0.751 62.024 61.300 -0.046 0.000 1.451 203 I CB -1.365 36.609 38.000 -0.042 0.000 1.093 203 I HN 0.351 nan 8.210 nan 0.000 0.430 204 E N 1.232 121.423 120.200 -0.016 0.000 2.038 204 E HA -0.219 4.131 4.350 0.001 0.000 0.195 204 E C 1.982 178.615 176.600 0.055 0.000 1.000 204 E CA 2.246 58.634 56.400 -0.020 0.000 0.803 204 E CB 0.129 29.895 29.700 0.108 0.000 0.750 204 E HN 0.358 nan 8.360 nan 0.000 0.448 205 T N 2.647 117.294 114.554 0.155 0.000 2.746 205 T HA -0.146 4.204 4.350 0.001 0.000 0.267 205 T C 1.741 176.477 174.700 0.059 0.000 1.039 205 T CA 1.057 63.275 62.100 0.196 0.000 1.142 205 T CB -0.249 68.753 68.868 0.224 0.000 0.866 205 T HN 0.192 nan 8.240 nan 0.000 0.444 206 L N 1.095 122.168 121.223 -0.249 0.000 2.046 206 L HA -0.002 4.338 4.340 0.001 0.000 0.208 206 L C 2.141 178.779 176.870 -0.387 0.000 1.077 206 L CA 1.744 56.160 54.840 -0.707 0.000 0.747 206 L CB -1.061 40.141 42.059 -1.428 0.000 0.896 206 L HN 0.329 nan 8.230 nan 0.000 0.432 207 L N -1.150 119.886 121.223 -0.312 0.000 2.046 207 L HA -0.231 4.109 4.340 0.001 0.000 0.208 207 L C 2.599 179.334 176.870 -0.226 0.000 1.077 207 L CA 1.088 55.744 54.840 -0.306 0.000 0.747 207 L CB -0.704 41.125 42.059 -0.383 0.000 0.896 207 L HN 0.131 nan 8.230 nan 0.000 0.432 208 F N -0.829 119.081 119.950 -0.066 0.000 2.234 208 F HA -0.204 4.324 4.527 0.001 0.000 0.299 208 F C 2.526 178.392 175.800 0.110 0.000 1.087 208 F CA 1.081 59.093 58.000 0.021 0.000 1.340 208 F CB -0.430 38.675 39.000 0.174 0.000 1.031 208 F HN 0.053 nan 8.300 nan 0.000 0.500 209 M N -0.252 119.509 119.600 0.268 0.000 2.132 209 M HA -0.144 4.336 4.480 0.001 0.000 0.263 209 M C 2.122 178.456 176.300 0.056 0.000 1.065 209 M CA 1.519 56.944 55.300 0.210 0.000 1.122 209 M CB -0.532 32.166 32.600 0.163 0.000 1.365 209 M HN 0.014 nan 8.290 nan 0.000 0.411 210 V N 0.977 120.872 119.914 -0.032 0.000 2.343 210 V HA -0.278 3.842 4.120 0.001 0.000 0.247 210 V C 2.504 178.591 176.094 -0.012 0.000 1.051 210 V CA 1.186 63.451 62.300 -0.058 0.000 1.036 210 V CB -0.895 30.853 31.823 -0.125 0.000 0.654 210 V HN 0.360 nan 8.190 nan 0.000 0.451 211 L N 0.032 121.239 121.223 -0.027 0.000 2.017 211 L HA -0.145 4.195 4.340 0.001 0.000 0.208 211 L C 2.191 179.168 176.870 0.180 0.000 1.073 211 L CA 1.904 56.729 54.840 -0.026 0.000 0.745 211 L CB -1.125 40.704 42.059 -0.383 0.000 0.894 211 L HN 0.324 nan 8.230 nan 0.000 0.432 212 D N -1.104 119.464 120.400 0.280 0.000 2.117 212 D HA -0.132 4.509 4.640 0.001 0.000 0.197 212 D C 2.380 178.789 176.300 0.182 0.000 0.987 212 D CA 1.122 55.329 54.000 0.344 0.000 0.829 212 D CB -0.112 40.964 40.800 0.459 0.000 0.961 212 D HN 0.121 nan 8.370 nan 0.000 0.460 213 V N 0.785 120.748 119.914 0.082 0.000 2.343 213 V HA -0.203 3.917 4.120 0.001 0.000 0.247 213 V C 2.447 178.601 176.094 0.099 0.000 1.051 213 V CA 1.627 63.952 62.300 0.043 0.000 1.036 213 V CB -0.456 31.357 31.823 -0.017 0.000 0.654 213 V HN 0.137 nan 8.190 nan 0.000 0.451 214 S N 0.252 116.016 115.700 0.106 0.000 2.382 214 S HA -0.126 4.345 4.470 0.001 0.000 0.228 214 S C 2.112 176.835 174.600 0.204 0.000 1.027 214 S CA 1.404 59.683 58.200 0.132 0.000 0.991 214 S CB -0.358 62.906 63.200 0.106 0.000 0.823 214 S HN 0.658 nan 8.310 nan 0.000 0.469 215 A N 1.327 124.275 122.820 0.213 0.000 1.975 215 A HA 0.095 4.416 4.320 0.001 0.000 0.215 215 A C 1.859 179.556 177.584 0.188 0.000 1.170 215 A CA 0.730 52.897 52.037 0.217 0.000 0.656 215 A CB -0.086 19.010 19.000 0.161 0.000 0.821 215 A HN 0.405 nan 8.150 nan 0.000 0.449 216 K N -0.918 119.601 120.400 0.199 0.000 2.374 216 K HA 0.288 4.609 4.320 0.001 0.000 0.196 216 K C 0.685 177.476 176.600 0.319 0.000 1.023 216 K CA 0.494 56.914 56.287 0.222 0.000 1.103 216 K CB 0.777 33.397 32.500 0.200 0.000 0.848 216 K HN 0.307 nan 8.250 nan 0.000 0.528 217 V N -1.101 118.994 119.914 0.303 0.000 3.141 217 V HA 0.049 4.170 4.120 0.001 0.000 0.225 217 V C 2.025 178.340 176.094 0.367 0.000 1.352 217 V CA 0.956 63.461 62.300 0.342 0.000 1.316 217 V CB 0.139 32.035 31.823 0.121 0.000 1.126 217 V HN 0.304 nan 8.190 nan 0.000 0.493 218 G N 0.164 109.116 108.800 0.254 0.000 2.446 218 G HA2 -0.325 3.635 3.960 0.001 0.000 0.217 218 G HA3 -0.325 3.635 3.960 0.001 0.000 0.217 218 G C 1.518 176.573 174.900 0.258 0.000 1.168 218 G CA 1.441 46.669 45.100 0.213 0.000 0.771 218 G HN 0.420 nan 8.290 nan 0.000 0.551 219 F N 2.397 122.430 119.950 0.139 0.000 2.095 219 F HA -0.002 4.525 4.527 0.000 0.000 0.298 219 F C 2.595 178.438 175.800 0.073 0.000 1.104 219 F CA 1.851 59.912 58.000 0.102 0.000 1.232 219 F CB -0.553 38.524 39.000 0.128 0.000 0.987 219 F HN 0.114 nan 8.300 nan 0.000 0.475 220 G N 0.673 109.743 108.800 0.451 0.000 2.422 220 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 220 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 220 G C 1.804 176.748 174.900 0.073 0.000 1.146 220 G CA 1.064 46.241 45.100 0.129 0.000 0.769 220 G HN 0.448 nan 8.290 nan 0.000 0.547 221 L N 0.082 121.518 121.223 0.355 0.000 1.994 221 L HA -0.061 4.280 4.340 0.001 0.000 0.208 221 L C 2.898 179.827 176.870 0.099 0.000 1.071 221 L CA 0.967 56.004 54.840 0.327 0.000 0.745 221 L CB -0.397 41.818 42.059 0.260 0.000 0.892 221 L HN 0.201 nan 8.230 nan 0.000 0.431 222 I N -0.563 120.009 120.570 0.003 0.000 2.208 222 I HA -0.330 3.840 4.170 0.001 0.000 0.245 222 I C 2.492 178.498 176.117 -0.185 0.000 1.097 222 I CA 1.214 62.456 61.300 -0.098 0.000 1.363 222 I CB -0.270 37.631 38.000 -0.165 0.000 1.051 222 I HN 0.257 nan 8.210 nan 0.000 0.413 223 L N 0.812 121.863 121.223 -0.286 0.000 2.023 223 L HA -0.097 4.243 4.340 0.001 0.000 0.205 223 L C 2.198 178.859 176.870 -0.347 0.000 1.073 223 L CA 1.778 56.395 54.840 -0.372 0.000 0.745 223 L CB -0.447 41.345 42.059 -0.446 0.000 0.900 223 L HN 0.097 nan 8.230 nan 0.000 0.435 224 L N -0.689 120.334 121.223 -0.333 0.000 2.456 224 L HA -0.067 4.273 4.340 0.001 0.000 0.224 224 L C 2.143 178.950 176.870 -0.105 0.000 1.148 224 L CA 0.628 55.244 54.840 -0.374 0.000 0.825 224 L CB -0.427 41.320 42.059 -0.520 0.000 0.937 224 L HN 0.253 nan 8.230 nan 0.000 0.450 225 R N -0.502 119.985 120.500 -0.021 0.000 2.334 225 R HA 0.081 4.421 4.340 0.001 0.000 0.216 225 R C 0.871 177.194 176.300 0.038 0.000 0.905 225 R CA -0.017 56.124 56.100 0.069 0.000 1.064 225 R CB 0.372 30.737 30.300 0.107 0.000 1.046 225 R HN 0.303 nan 8.270 nan 0.000 0.508 226 S N -0.425 115.255 115.700 -0.033 0.000 2.687 226 S HA 0.294 4.764 4.470 0.001 0.000 0.283 226 S C 0.710 175.336 174.600 0.042 0.000 1.170 226 S CA -0.879 57.305 58.200 -0.026 0.000 1.008 226 S CB 2.053 65.191 63.200 -0.103 0.000 1.026 226 S HN 0.070 nan 8.310 nan 0.000 0.541 227 R N 0.252 120.807 120.500 0.091 0.000 2.297 227 R HA 0.214 4.554 4.340 0.001 0.000 0.197 227 R C 2.099 178.507 176.300 0.179 0.000 0.943 227 R CA 0.599 56.851 56.100 0.253 0.000 1.038 227 R CB -0.521 29.869 30.300 0.149 0.000 0.957 227 R HN 0.791 nan 8.270 nan 0.000 0.484 228 A N 1.924 124.733 122.820 -0.018 0.000 2.024 228 A HA -0.140 4.180 4.320 0.001 0.000 0.220 228 A C 2.073 179.521 177.584 -0.227 0.000 1.164 228 A CA 1.124 53.099 52.037 -0.104 0.000 0.643 228 A CB -0.617 18.283 19.000 -0.166 0.000 0.806 228 A HN 0.480 nan 8.150 nan 0.000 0.451 229 I N -4.847 115.473 120.570 -0.416 0.000 3.291 229 I HA 0.140 4.311 4.170 0.001 0.000 0.279 229 I C -0.241 175.707 176.117 -0.282 0.000 1.294 229 I CA 0.026 60.961 61.300 -0.609 0.000 1.428 229 I CB -0.264 37.271 38.000 -0.776 0.000 1.070 229 I HN 0.052 nan 8.210 nan 0.000 0.478 230 F N 2.320 122.291 119.950 0.035 0.000 2.404 230 F HA 0.495 5.023 4.527 0.001 0.000 0.358 230 F C 1.656 177.498 175.800 0.070 0.000 1.120 230 F CA -0.349 57.695 58.000 0.074 0.000 1.144 230 F CB 1.470 40.495 39.000 0.043 0.000 1.133 230 F HN -0.120 nan 8.300 nan 0.000 0.495 231 G N 1.802 110.737 108.800 0.226 0.000 2.404 231 G HA2 -0.059 3.902 3.960 0.001 0.000 0.215 231 G HA3 -0.059 3.902 3.960 0.001 0.000 0.215 231 G C 0.213 175.187 174.900 0.122 0.000 1.174 231 G CA 0.350 45.539 45.100 0.148 0.000 0.780 231 G HN 0.728 nan 8.290 nan 0.000 0.537 232 E N 0.000 120.279 120.200 0.132 0.000 2.725 232 E HA 0.000 4.350 4.350 0.001 0.000 0.291 232 E CA 0.000 56.450 56.400 0.083 0.000 0.976 232 E CB 0.000 29.743 29.700 0.071 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440