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 1pxs_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TAYLSMLLGY 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 0.000 174.669 174.700 -0.051 0.000 1.109 5 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 5 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 6 G N 3.273 112.022 108.800 -0.084 0.000 2.248 6 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.252 6 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.252 6 G C -0.195 174.807 174.900 0.171 0.000 1.085 6 G CA 0.238 45.299 45.100 -0.065 0.000 0.845 6 G HN 0.598 nan 8.290 nan 0.000 0.494 7 R N -0.319 120.298 120.500 0.196 0.000 2.698 7 R HA 0.183 4.522 4.340 -0.001 0.000 0.266 7 R C -1.108 175.381 176.300 0.315 0.000 1.026 7 R CA -0.677 55.557 56.100 0.224 0.000 1.102 7 R CB 0.455 30.876 30.300 0.202 0.000 0.978 7 R HN 0.078 nan 8.270 nan 0.000 0.436 8 P HA -0.218 nan 4.420 nan 0.000 0.220 8 P C 0.710 178.012 177.300 0.004 0.000 1.144 8 P CA 1.252 64.403 63.100 0.085 0.000 0.800 8 P CB 0.149 31.899 31.700 0.083 0.000 0.772 9 E N -0.610 119.659 120.200 0.114 0.000 2.474 9 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 9 E C 1.750 178.365 176.600 0.026 0.000 1.041 9 E CA 0.136 56.619 56.400 0.138 0.000 0.874 9 E CB -1.329 28.530 29.700 0.265 0.000 0.914 9 E HN 0.509 nan 8.360 nan 0.000 0.498 10 W N 1.209 122.503 121.300 -0.010 0.000 2.331 10 W HA -0.196 4.463 4.660 -0.001 0.000 0.291 10 W C 1.333 177.785 176.519 -0.111 0.000 1.214 10 W CA 0.467 57.788 57.345 -0.039 0.000 1.228 10 W CB -0.782 28.657 29.460 -0.036 0.000 1.135 10 W HN 0.019 nan 8.180 nan 0.000 0.537 11 I N 0.385 120.303 120.570 -1.087 0.000 2.614 11 I HA -0.110 4.059 4.170 -0.001 0.000 0.258 11 I C 2.047 177.771 176.117 -0.654 0.000 1.189 11 I CA 1.195 61.783 61.300 -1.186 0.000 1.462 11 I CB -0.622 36.405 38.000 -1.622 0.000 1.092 11 I HN -0.006 nan 8.210 nan 0.000 0.442 12 W N -1.255 119.956 121.300 -0.149 0.000 2.476 12 W HA -0.076 4.584 4.660 -0.001 0.000 0.281 12 W C 2.062 178.616 176.519 0.058 0.000 1.230 12 W CA -0.383 56.938 57.345 -0.040 0.000 1.287 12 W CB -0.173 29.279 29.460 -0.012 0.000 1.108 12 W HN 0.047 nan 8.180 nan 0.000 0.567 13 L N 0.516 121.904 121.223 0.275 0.000 2.072 13 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 13 L C 2.514 179.525 176.870 0.235 0.000 1.079 13 L CA 1.990 57.018 54.840 0.315 0.000 0.752 13 L CB -1.711 40.461 42.059 0.188 0.000 0.906 13 L HN -0.011 nan 8.230 nan 0.000 0.436 14 A N -1.260 121.668 122.820 0.180 0.000 1.969 14 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 14 A C 2.351 179.985 177.584 0.084 0.000 1.169 14 A CA 1.324 53.452 52.037 0.151 0.000 0.635 14 A CB -0.580 18.561 19.000 0.234 0.000 0.810 14 A HN 0.376 nan 8.150 nan 0.000 0.445 15 L N -1.066 120.198 121.223 0.068 0.000 2.131 15 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 15 L C 2.511 179.376 176.870 -0.008 0.000 1.087 15 L CA 1.141 56.017 54.840 0.061 0.000 0.767 15 L CB -0.482 41.664 42.059 0.144 0.000 0.917 15 L HN 0.467 nan 8.230 nan 0.000 0.441 16 G N -1.197 107.540 108.800 -0.106 0.000 2.403 16 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 16 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 16 G C 1.431 176.059 174.900 -0.453 0.000 1.154 16 G CA 1.038 45.814 45.100 -0.539 0.000 0.784 16 G HN 0.303 nan 8.290 nan 0.000 0.538 17 T N 1.953 116.402 114.554 -0.174 0.000 2.622 17 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 17 T C 2.842 177.643 174.700 0.170 0.000 1.047 17 T CA 1.770 63.857 62.100 -0.021 0.000 1.159 17 T CB -0.579 68.264 68.868 -0.043 0.000 0.863 17 T HN 0.362 nan 8.240 nan 0.000 0.422 18 A N 1.517 124.406 122.820 0.115 0.000 1.859 18 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 18 A C 2.382 180.016 177.584 0.083 0.000 1.198 18 A CA 1.658 53.770 52.037 0.125 0.000 0.629 18 A CB -1.121 17.924 19.000 0.074 0.000 0.830 18 A HN 0.490 nan 8.150 nan 0.000 0.446 19 L N -1.216 120.024 121.223 0.028 0.000 2.079 19 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 19 L C 2.805 179.679 176.870 0.006 0.000 1.081 19 L CA 1.189 56.031 54.840 0.003 0.000 0.752 19 L CB -0.559 41.491 42.059 -0.014 0.000 0.896 19 L HN 0.365 nan 8.230 nan 0.000 0.433 20 M N -0.427 119.198 119.600 0.041 0.000 2.229 20 M HA -0.068 4.412 4.480 -0.001 0.000 0.264 20 M C 2.333 178.676 176.300 0.071 0.000 1.063 20 M CA 1.644 57.000 55.300 0.093 0.000 1.114 20 M CB -1.622 31.082 32.600 0.173 0.000 1.387 20 M HN 0.293 nan 8.290 nan 0.000 0.420 21 G N 0.278 109.139 108.800 0.102 0.000 2.404 21 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.214 21 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.214 21 G C 1.664 176.450 174.900 -0.189 0.000 1.189 21 G CA 0.240 45.203 45.100 -0.230 0.000 0.789 21 G HN 0.394 nan 8.290 nan 0.000 0.533 22 L N 0.904 122.068 121.223 -0.098 0.000 2.083 22 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 22 L C 3.123 179.902 176.870 -0.151 0.000 1.083 22 L CA 1.052 55.833 54.840 -0.097 0.000 0.752 22 L CB -0.668 41.351 42.059 -0.066 0.000 0.899 22 L HN 0.331 nan 8.230 nan 0.000 0.433 23 G N -0.868 107.802 108.800 -0.217 0.000 2.422 23 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 23 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 23 G C 1.579 176.050 174.900 -0.715 0.000 1.140 23 G CA 1.114 45.914 45.100 -0.499 0.000 0.775 23 G HN 0.279 nan 8.290 nan 0.000 0.545 24 T N 1.587 115.953 114.554 -0.315 0.000 2.701 24 T HA -0.028 4.322 4.350 -0.001 0.000 0.263 24 T C 2.429 177.068 174.700 -0.102 0.000 1.040 24 T CA 0.910 62.916 62.100 -0.155 0.000 1.147 24 T CB -0.249 68.543 68.868 -0.126 0.000 0.865 24 T HN 0.142 nan 8.240 nan 0.000 0.426 25 L N -0.274 120.880 121.223 -0.114 0.000 2.046 25 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 25 L C 2.482 179.378 176.870 0.043 0.000 1.077 25 L CA 1.642 56.459 54.840 -0.039 0.000 0.747 25 L CB -0.684 41.345 42.059 -0.049 0.000 0.896 25 L HN 0.264 nan 8.230 nan 0.000 0.432 26 Y N 0.309 120.546 120.300 -0.106 0.000 2.224 26 Y HA -0.234 4.315 4.550 -0.002 0.000 0.289 26 Y C 2.287 178.309 175.900 0.203 0.000 1.146 26 Y CA 1.112 59.210 58.100 -0.004 0.000 1.182 26 Y CB -0.225 38.200 38.460 -0.057 0.000 0.983 26 Y HN -0.022 nan 8.280 nan 0.000 0.524 27 F N -0.630 119.316 119.950 -0.008 0.000 2.163 27 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 27 F C 2.460 178.258 175.800 -0.003 0.000 1.094 27 F CA 0.594 58.596 58.000 0.004 0.000 1.290 27 F CB -1.357 37.722 39.000 0.132 0.000 1.017 27 F HN 0.106 nan 8.300 nan 0.000 0.483 28 L N -0.264 121.069 121.223 0.183 0.000 1.989 28 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 28 L C 2.325 179.185 176.870 -0.017 0.000 1.071 28 L CA 1.337 56.221 54.840 0.073 0.000 0.749 28 L CB -0.409 41.675 42.059 0.041 0.000 0.890 28 L HN -0.063 nan 8.230 nan 0.000 0.431 29 V N 0.059 119.961 119.914 -0.021 0.000 2.392 29 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 29 V C 2.500 178.520 176.094 -0.123 0.000 1.059 29 V CA 2.176 64.448 62.300 -0.047 0.000 1.051 29 V CB -0.623 31.206 31.823 0.010 0.000 0.658 29 V HN 0.467 nan 8.190 nan 0.000 0.455 30 K N 0.064 120.344 120.400 -0.200 0.000 2.167 30 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 30 K C 2.089 178.319 176.600 -0.616 0.000 1.052 30 K CA 1.123 57.231 56.287 -0.299 0.000 0.956 30 K CB -0.284 32.037 32.500 -0.299 0.000 0.735 30 K HN 0.491 nan 8.250 nan 0.000 0.451 31 G N 0.513 108.892 108.800 -0.701 0.000 2.464 31 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 31 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 31 G C 1.234 175.848 174.900 -0.476 0.000 1.138 31 G CA 0.170 44.652 45.100 -1.030 0.000 0.793 31 G HN 0.200 nan 8.290 nan 0.000 0.539 32 M N 1.030 120.471 119.600 -0.264 0.000 2.495 32 M HA 0.198 4.677 4.480 -0.001 0.000 0.237 32 M C 2.158 178.381 176.300 -0.129 0.000 1.131 32 M CA 0.357 55.567 55.300 -0.150 0.000 1.032 32 M CB 0.831 33.379 32.600 -0.087 0.000 1.513 32 M HN 0.239 nan 8.290 nan 0.000 0.488 33 G N -0.096 108.604 108.800 -0.166 0.000 3.044 33 G HA2 0.244 4.203 3.960 -0.001 0.000 0.223 33 G HA3 0.244 4.203 3.960 -0.001 0.000 0.223 33 G C 0.314 175.159 174.900 -0.092 0.000 1.123 33 G CA -0.059 44.979 45.100 -0.103 0.000 0.765 33 G HN 0.175 nan 8.290 nan 0.000 0.546 34 V N 1.896 121.718 119.914 -0.153 0.000 2.465 34 V HA 0.293 4.412 4.120 -0.001 0.000 0.279 34 V C 1.422 177.485 176.094 -0.052 0.000 1.045 34 V CA 0.456 62.701 62.300 -0.091 0.000 0.938 34 V CB 1.580 33.304 31.823 -0.166 0.000 0.986 34 V HN 0.344 nan 8.190 nan 0.000 0.467 35 S N 1.969 117.672 115.700 0.005 0.000 2.483 35 S HA 0.013 4.483 4.470 -0.001 0.000 0.221 35 S C 0.656 175.268 174.600 0.020 0.000 1.030 35 S CA 0.047 58.254 58.200 0.011 0.000 0.925 35 S CB -0.165 63.052 63.200 0.029 0.000 0.795 35 S HN 0.789 nan 8.310 nan 0.000 0.511 36 D N 3.510 123.934 120.400 0.040 0.000 2.533 36 D HA 0.179 4.819 4.640 -0.001 0.000 0.236 36 D C -1.580 174.718 176.300 -0.003 0.000 1.137 36 D CA -1.322 52.701 54.000 0.038 0.000 0.867 36 D CB 1.037 41.867 40.800 0.049 0.000 1.170 36 D HN 0.036 nan 8.370 nan 0.000 0.474 37 P HA -0.117 nan 4.420 nan 0.000 0.214 37 P C 0.770 178.054 177.300 -0.026 0.000 1.163 37 P CA 0.920 64.014 63.100 -0.010 0.000 0.883 37 P CB 0.195 31.893 31.700 -0.004 0.000 0.788 38 D N -0.696 119.693 120.400 -0.019 0.000 2.097 38 D HA -0.145 4.495 4.640 -0.001 0.000 0.195 38 D C 1.968 178.280 176.300 0.020 0.000 0.989 38 D CA 1.631 55.612 54.000 -0.031 0.000 0.827 38 D CB -0.464 40.367 40.800 0.052 0.000 0.966 38 D HN 0.035 nan 8.370 nan 0.000 0.456 39 A N 1.578 124.386 122.820 -0.019 0.000 1.908 39 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 39 A C 2.108 179.797 177.584 0.174 0.000 1.181 39 A CA 1.341 53.354 52.037 -0.040 0.000 0.627 39 A CB -0.287 18.465 19.000 -0.413 0.000 0.818 39 A HN 0.018 nan 8.150 nan 0.000 0.445 40 K N -0.112 120.335 120.400 0.078 0.000 2.103 40 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 40 K C 1.985 178.634 176.600 0.082 0.000 1.048 40 K CA 1.637 57.975 56.287 0.085 0.000 0.930 40 K CB -0.320 32.185 32.500 0.008 0.000 0.716 40 K HN 0.577 nan 8.250 nan 0.000 0.444 41 K N -0.127 120.263 120.400 -0.018 0.000 1.978 41 K HA -0.136 4.183 4.320 -0.001 0.000 0.214 41 K C 2.133 178.672 176.600 -0.102 0.000 1.049 41 K CA 1.751 57.959 56.287 -0.131 0.000 0.939 41 K CB -0.251 32.042 32.500 -0.345 0.000 0.721 41 K HN -0.062 nan 8.250 nan 0.000 0.441 42 F N -0.325 119.602 119.950 -0.038 0.000 2.161 42 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 42 F C 2.131 177.860 175.800 -0.119 0.000 1.089 42 F CA 1.242 59.186 58.000 -0.094 0.000 1.282 42 F CB -0.599 38.284 39.000 -0.195 0.000 1.010 42 F HN 0.150 nan 8.300 nan 0.000 0.485 43 Y N -0.327 120.030 120.300 0.094 0.000 2.200 43 Y HA -0.139 4.410 4.550 -0.002 0.000 0.290 43 Y C 2.490 178.410 175.900 0.034 0.000 1.137 43 Y CA 1.077 59.187 58.100 0.016 0.000 1.163 43 Y CB -1.024 37.422 38.460 -0.023 0.000 0.988 43 Y HN 0.002 nan 8.280 nan 0.000 0.518 44 A N -0.123 122.810 122.820 0.189 0.000 1.933 44 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 44 A C 2.227 179.878 177.584 0.112 0.000 1.175 44 A CA 1.725 53.836 52.037 0.122 0.000 0.628 44 A CB -0.968 18.072 19.000 0.067 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.444 45 I N -0.677 119.953 120.570 0.100 0.000 2.193 45 I HA -0.177 3.992 4.170 -0.001 0.000 0.240 45 I C 2.406 178.605 176.117 0.137 0.000 1.084 45 I CA 1.702 63.065 61.300 0.105 0.000 1.365 45 I CB -0.683 37.375 38.000 0.097 0.000 1.064 45 I HN 0.216 nan 8.210 nan 0.000 0.410 46 T N -0.199 114.434 114.554 0.132 0.000 2.962 46 T HA -0.113 4.236 4.350 -0.001 0.000 0.270 46 T C 1.766 176.612 174.700 0.245 0.000 1.088 46 T CA 1.626 63.800 62.100 0.123 0.000 1.127 46 T CB -0.259 68.568 68.868 -0.068 0.000 0.883 46 T HN 0.361 nan 8.240 nan 0.000 0.493 47 T N 1.756 116.475 114.554 0.274 0.000 3.035 47 T HA 0.148 4.497 4.350 -0.001 0.000 0.259 47 T C 1.754 176.603 174.700 0.248 0.000 1.078 47 T CA 0.113 62.438 62.100 0.376 0.000 1.132 47 T CB -0.175 68.880 68.868 0.312 0.000 0.900 47 T HN 0.128 nan 8.240 nan 0.000 0.480 48 L N 1.713 123.048 121.223 0.187 0.000 2.141 48 L HA 0.061 4.401 4.340 -0.001 0.000 0.209 48 L C 2.285 179.254 176.870 0.164 0.000 1.094 48 L CA 1.310 56.236 54.840 0.144 0.000 0.763 48 L CB -0.829 41.297 42.059 0.112 0.000 0.908 48 L HN 0.035 nan 8.230 nan 0.000 0.437 49 V N 1.642 121.669 119.914 0.188 0.000 2.231 49 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 49 V C -0.241 175.982 176.094 0.215 0.000 1.054 49 V CA 2.527 64.942 62.300 0.192 0.000 1.015 49 V CB -1.999 29.928 31.823 0.172 0.000 0.638 49 V HN 0.426 nan 8.190 nan 0.000 0.444 50 P HA -0.035 nan 4.420 nan 0.000 0.229 50 P C 1.370 178.795 177.300 0.208 0.000 1.160 50 P CA 1.692 64.922 63.100 0.217 0.000 0.777 50 P CB 0.099 31.911 31.700 0.186 0.000 0.814 51 A N 0.323 123.252 122.820 0.181 0.000 1.897 51 A HA -0.077 4.242 4.320 -0.001 0.000 0.215 51 A C 2.241 179.954 177.584 0.215 0.000 1.181 51 A CA 1.037 53.172 52.037 0.164 0.000 0.620 51 A CB -1.404 17.662 19.000 0.109 0.000 0.821 51 A HN 0.103 nan 8.150 nan 0.000 0.443 52 I N -0.104 120.577 120.570 0.186 0.000 2.315 52 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 52 I C 2.876 179.111 176.117 0.197 0.000 1.117 52 I CA 1.020 62.424 61.300 0.172 0.000 1.404 52 I CB -0.223 37.887 38.000 0.183 0.000 1.071 52 I HN 0.319 nan 8.210 nan 0.000 0.419 53 A N 0.465 123.430 122.820 0.242 0.000 1.930 53 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 53 A C 2.237 180.034 177.584 0.356 0.000 1.175 53 A CA 1.288 53.502 52.037 0.295 0.000 0.627 53 A CB -0.906 18.289 19.000 0.325 0.000 0.815 53 A HN 0.476 nan 8.150 nan 0.000 0.443 54 F N 1.856 121.905 119.950 0.164 0.000 2.146 54 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 54 F C 2.696 178.568 175.800 0.120 0.000 1.096 54 F CA 2.417 60.496 58.000 0.132 0.000 1.275 54 F CB -0.591 38.452 39.000 0.072 0.000 1.008 54 F HN 0.320 nan 8.300 nan 0.000 0.480 55 T N -1.210 113.429 114.554 0.142 0.000 2.821 55 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 55 T C 2.101 176.746 174.700 -0.091 0.000 1.046 55 T CA 1.095 63.191 62.100 -0.005 0.000 1.139 55 T CB -1.031 67.891 68.868 0.090 0.000 0.871 55 T HN 0.285 nan 8.240 nan 0.000 0.454 56 A N -0.050 122.741 122.820 -0.048 0.000 1.929 56 A HA 0.128 4.448 4.320 -0.001 0.000 0.216 56 A C 2.147 179.588 177.584 -0.237 0.000 1.176 56 A CA 0.983 52.928 52.037 -0.154 0.000 0.628 56 A CB -1.088 17.809 19.000 -0.173 0.000 0.816 56 A HN 0.579 nan 8.150 nan 0.000 0.444 57 Y N -0.560 119.632 120.300 -0.180 0.000 2.314 57 Y HA -0.030 4.519 4.550 -0.001 0.000 0.293 57 Y C 2.156 177.926 175.900 -0.217 0.000 1.129 57 Y CA 1.341 59.333 58.100 -0.181 0.000 1.201 57 Y CB -0.109 38.277 38.460 -0.124 0.000 0.999 57 Y HN 0.252 nan 8.280 nan 0.000 0.541 58 L N -1.357 119.751 121.223 -0.191 0.000 2.056 58 L HA -0.230 4.109 4.340 -0.001 0.000 0.207 58 L C 2.345 179.139 176.870 -0.126 0.000 1.078 58 L CA 1.254 55.948 54.840 -0.243 0.000 0.749 58 L CB -0.340 41.445 42.059 -0.457 0.000 0.901 58 L HN 0.128 nan 8.230 nan 0.000 0.433 59 S N -0.310 115.311 115.700 -0.131 0.000 2.356 59 S HA -0.215 4.254 4.470 -0.001 0.000 0.223 59 S C 1.887 176.496 174.600 0.015 0.000 1.032 59 S CA 1.618 59.778 58.200 -0.067 0.000 1.005 59 S CB -0.212 62.907 63.200 -0.135 0.000 0.867 59 S HN 0.352 nan 8.310 nan 0.000 0.449 60 M N 0.471 120.016 119.600 -0.091 0.000 2.117 60 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 60 M C 2.224 178.529 176.300 0.008 0.000 1.065 60 M CA 1.067 56.327 55.300 -0.068 0.000 1.114 60 M CB -0.486 31.924 32.600 -0.316 0.000 1.361 60 M HN 0.270 nan 8.290 nan 0.000 0.408 61 L N 0.752 121.972 121.223 -0.004 0.000 2.042 61 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 61 L C 1.796 178.693 176.870 0.045 0.000 1.076 61 L CA 1.869 56.740 54.840 0.052 0.000 0.749 61 L CB -0.493 41.595 42.059 0.049 0.000 0.893 61 L HN 0.267 nan 8.230 nan 0.000 0.432 62 L N -0.563 120.693 121.223 0.056 0.000 2.627 62 L HA 0.225 4.564 4.340 -0.001 0.000 0.233 62 L C 1.408 178.327 176.870 0.082 0.000 1.144 62 L CA 0.574 55.466 54.840 0.087 0.000 0.892 62 L CB -0.560 41.582 42.059 0.138 0.000 1.039 62 L HN 0.606 nan 8.230 nan 0.000 0.442 63 G N -1.857 106.962 108.800 0.033 0.000 2.179 63 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.220 63 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.220 63 G C -0.070 174.645 174.900 -0.307 0.000 0.990 63 G CA -0.514 44.506 45.100 -0.133 0.000 0.646 63 G HN 0.208 nan 8.290 nan 0.000 0.517 64 Y N -0.471 119.796 120.300 -0.055 0.000 2.545 64 Y HA 0.518 5.067 4.550 -0.001 0.000 0.324 64 Y C 1.642 177.391 175.900 -0.251 0.000 1.220 64 Y CA 0.127 58.160 58.100 -0.111 0.000 1.290 64 Y CB 1.151 39.542 38.460 -0.114 0.000 1.355 64 Y HN 0.972 nan 8.280 nan 0.000 0.516 65 G N 0.536 109.114 108.800 -0.370 0.000 2.198 65 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 65 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 65 G C -0.921 173.532 174.900 -0.745 0.000 1.025 65 G CA 0.347 44.748 45.100 -1.165 0.000 0.769 65 G HN 0.503 nan 8.290 nan 0.000 0.507 66 L N 0.134 121.175 121.223 -0.303 0.000 2.386 66 L HA 0.925 5.264 4.340 -0.001 0.000 0.271 66 L C -0.278 176.615 176.870 0.037 0.000 0.993 66 L CA -0.050 54.649 54.840 -0.234 0.000 0.819 66 L CB 2.554 44.374 42.059 -0.399 0.000 1.294 66 L HN 0.291 nan 8.230 nan 0.000 0.414 67 T N 5.377 119.974 114.554 0.071 0.000 2.933 67 T HA 0.548 4.897 4.350 -0.001 0.000 0.305 67 T C -0.952 173.741 174.700 -0.013 0.000 1.092 67 T CA -0.689 61.460 62.100 0.083 0.000 1.008 67 T CB 0.836 69.802 68.868 0.164 0.000 1.102 67 T HN 0.534 nan 8.240 nan 0.000 0.469 68 M N 4.685 124.263 119.600 -0.037 0.000 2.108 68 M HA 0.355 4.834 4.480 -0.001 0.000 0.347 68 M C -0.529 175.743 176.300 -0.047 0.000 1.326 68 M CA -0.452 54.809 55.300 -0.065 0.000 1.126 68 M CB 0.331 32.886 32.600 -0.075 0.000 1.606 68 M HN 0.304 nan 8.290 nan 0.000 0.462 69 V N 7.367 127.258 119.914 -0.038 0.000 2.427 69 V HA 0.454 4.573 4.120 -0.001 0.000 0.286 69 V C -2.004 174.060 176.094 -0.050 0.000 1.034 69 V CA -1.394 60.917 62.300 0.019 0.000 0.893 69 V CB 1.796 33.700 31.823 0.134 0.000 0.982 69 V HN 0.595 nan 8.190 nan 0.000 0.452 70 P HA 0.547 nan 4.420 nan 0.000 0.297 70 P C -1.235 176.080 177.300 0.026 0.000 1.331 70 P CA -0.142 62.907 63.100 -0.086 0.000 0.803 70 P CB 0.846 32.521 31.700 -0.041 0.000 0.929 71 F N -1.270 118.590 119.950 -0.149 0.000 2.769 71 F HA 0.553 5.079 4.527 -0.001 0.000 0.313 71 F C 0.466 176.119 175.800 -0.244 0.000 1.146 71 F CA -0.320 57.558 58.000 -0.203 0.000 0.934 71 F CB 0.163 38.973 39.000 -0.318 0.000 1.283 71 F HN 0.523 nan 8.300 nan 0.000 0.443 72 G N 0.401 109.264 108.800 0.104 0.000 2.168 72 G HA2 0.224 4.183 3.960 -0.001 0.000 0.257 72 G HA3 0.224 4.183 3.960 -0.001 0.000 0.257 72 G C 1.488 176.406 174.900 0.030 0.000 0.997 72 G CA 1.248 46.449 45.100 0.168 0.000 0.708 72 G HN 2.917 nan 8.290 nan 0.000 0.520 73 G N -1.905 106.885 108.800 -0.017 0.000 2.179 73 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.260 73 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.260 73 G C 0.146 174.989 174.900 -0.096 0.000 0.977 73 G CA 1.252 46.331 45.100 -0.034 0.000 0.641 73 G HN 0.984 nan 8.290 nan 0.000 0.533 74 E N -0.835 119.247 120.200 -0.197 0.000 2.316 74 E HA 0.615 4.964 4.350 -0.001 0.000 0.258 74 E C -0.363 176.058 176.600 -0.298 0.000 0.952 74 E CA -0.952 55.307 56.400 -0.234 0.000 0.818 74 E CB 0.974 30.513 29.700 -0.268 0.000 1.260 74 E HN 0.106 nan 8.360 nan 0.000 0.416 75 Q N 1.177 120.832 119.800 -0.241 0.000 2.563 75 Q HA 0.267 4.607 4.340 -0.001 0.000 0.232 75 Q C -1.468 174.382 176.000 -0.251 0.000 1.106 75 Q CA -0.270 55.404 55.803 -0.216 0.000 0.913 75 Q CB -0.093 28.565 28.738 -0.134 0.000 1.175 75 Q HN 0.283 nan 8.270 nan 0.000 0.540 76 N N 3.943 122.419 118.700 -0.373 0.000 2.488 76 N HA 0.293 5.033 4.740 -0.001 0.000 0.274 76 N C -2.513 172.896 175.510 -0.169 0.000 1.111 76 N CA -1.358 51.494 53.050 -0.329 0.000 0.974 76 N CB 0.841 38.977 38.487 -0.586 0.000 1.089 76 N HN 0.304 nan 8.380 nan 0.000 0.465 77 P HA 0.185 nan 4.420 nan 0.000 0.286 77 P C -0.917 176.308 177.300 -0.125 0.000 1.321 77 P CA -0.047 62.964 63.100 -0.149 0.000 0.790 77 P CB 0.562 32.167 31.700 -0.159 0.000 0.897 78 I N 5.121 125.634 120.570 -0.096 0.000 2.355 78 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 78 I C 0.124 176.240 176.117 -0.002 0.000 0.999 78 I CA -1.206 60.099 61.300 0.008 0.000 1.163 78 I CB 0.533 38.587 38.000 0.090 0.000 1.316 78 I HN 0.287 nan 8.210 nan 0.000 0.454 79 Y N 6.303 126.654 120.300 0.085 0.000 2.613 79 Y HA 0.033 4.582 4.550 -0.001 0.000 0.354 79 Y C 1.311 177.251 175.900 0.066 0.000 1.063 79 Y CA -0.179 57.908 58.100 -0.021 0.000 1.384 79 Y CB 0.311 38.706 38.460 -0.108 0.000 1.199 79 Y HN 0.631 nan 8.280 nan 0.000 0.517 80 W N 1.020 122.410 121.300 0.150 0.000 2.678 80 W HA 0.088 4.748 4.660 -0.001 0.000 0.256 80 W C 1.095 177.684 176.519 0.116 0.000 1.280 80 W CA 0.774 58.227 57.345 0.180 0.000 1.345 80 W CB -0.748 28.740 29.460 0.046 0.000 1.118 80 W HN 0.547 nan 8.180 nan 0.000 0.629 81 A N 2.097 124.664 122.820 -0.422 0.000 2.076 81 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 81 A C 2.189 179.529 177.584 -0.406 0.000 1.160 81 A CA 1.506 53.225 52.037 -0.529 0.000 0.653 81 A CB -0.730 17.904 19.000 -0.611 0.000 0.801 81 A HN 0.345 nan 8.150 nan 0.000 0.455 82 R N -1.610 118.561 120.500 -0.549 0.000 2.073 82 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 82 R C 1.893 177.398 176.300 -1.326 0.000 1.134 82 R CA 1.938 57.322 56.100 -1.193 0.000 0.952 82 R CB -0.547 28.772 30.300 -1.636 0.000 0.850 82 R HN 0.721 nan 8.270 nan 0.000 0.433 83 Y N 0.224 120.184 120.300 -0.567 0.000 2.352 83 Y HA -0.086 4.463 4.550 -0.001 0.000 0.292 83 Y C 2.466 178.269 175.900 -0.162 0.000 1.136 83 Y CA 0.756 58.709 58.100 -0.246 0.000 1.227 83 Y CB -0.304 38.138 38.460 -0.031 0.000 0.991 83 Y HN 0.132 nan 8.280 nan 0.000 0.545 84 A N -0.206 122.637 122.820 0.038 0.000 1.969 84 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 84 A C 1.979 179.603 177.584 0.066 0.000 1.169 84 A CA 1.748 53.847 52.037 0.105 0.000 0.635 84 A CB -0.516 18.615 19.000 0.218 0.000 0.810 84 A HN 0.436 nan 8.150 nan 0.000 0.445 85 D N -0.897 119.429 120.400 -0.122 0.000 2.107 85 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 85 D C 1.710 178.036 176.300 0.042 0.000 0.978 85 D CA 1.129 55.090 54.000 -0.065 0.000 0.852 85 D CB -0.360 40.263 40.800 -0.295 0.000 1.008 85 D HN 0.512 nan 8.370 nan 0.000 0.458 86 W N 0.930 122.147 121.300 -0.139 0.000 2.421 86 W HA -0.065 4.594 4.660 -0.001 0.000 0.270 86 W C 2.210 178.593 176.519 -0.226 0.000 1.233 86 W CA -0.079 57.134 57.345 -0.219 0.000 1.226 86 W CB -1.398 27.849 29.460 -0.356 0.000 1.121 86 W HN 0.130 nan 8.180 nan 0.000 0.579 87 L N -0.404 120.756 121.223 -0.106 0.000 2.127 87 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 87 L C 1.759 178.325 176.870 -0.508 0.000 1.089 87 L CA 2.012 56.620 54.840 -0.387 0.000 0.757 87 L CB -0.769 40.877 42.059 -0.688 0.000 0.899 87 L HN -0.177 nan 8.230 nan 0.000 0.434 88 F N -2.183 117.822 119.950 0.093 0.000 2.653 88 F HA 0.133 4.660 4.527 -0.001 0.000 0.288 88 F C 2.404 178.255 175.800 0.086 0.000 1.121 88 F CA 0.747 58.797 58.000 0.083 0.000 1.384 88 F CB -1.229 37.816 39.000 0.075 0.000 1.115 88 F HN 0.069 nan 8.300 nan 0.000 0.599 89 T N -2.482 112.217 114.554 0.241 0.000 2.896 89 T HA -0.127 4.223 4.350 -0.001 0.000 0.263 89 T C 2.068 176.825 174.700 0.095 0.000 1.050 89 T CA 1.649 63.855 62.100 0.177 0.000 1.140 89 T CB -1.108 67.877 68.868 0.195 0.000 0.877 89 T HN 0.307 nan 8.240 nan 0.000 0.457 90 T N 0.845 115.416 114.554 0.028 0.000 2.737 90 T HA 0.020 4.370 4.350 -0.001 0.000 0.265 90 T C -0.122 174.677 174.700 0.166 0.000 1.038 90 T CA 1.025 63.119 62.100 -0.010 0.000 1.144 90 T CB -1.675 67.020 68.868 -0.289 0.000 0.866 90 T HN 0.370 nan 8.240 nan 0.000 0.434 91 P HA 0.113 nan 4.420 nan 0.000 0.223 91 P C 1.677 179.066 177.300 0.147 0.000 1.151 91 P CA 0.590 63.781 63.100 0.152 0.000 0.787 91 P CB -0.199 31.576 31.700 0.126 0.000 0.788 92 L N -0.964 120.343 121.223 0.140 0.000 2.109 92 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 92 L C 2.804 179.734 176.870 0.101 0.000 1.086 92 L CA 1.007 55.922 54.840 0.126 0.000 0.760 92 L CB -0.800 41.339 42.059 0.132 0.000 0.910 92 L HN -0.117 nan 8.230 nan 0.000 0.437 93 L N -1.045 120.210 121.223 0.053 0.000 2.046 93 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 93 L C 2.490 179.393 176.870 0.054 0.000 1.077 93 L CA 0.785 55.566 54.840 -0.099 0.000 0.747 93 L CB -0.436 41.521 42.059 -0.171 0.000 0.896 93 L HN 0.225 nan 8.230 nan 0.000 0.432 94 L N -0.649 120.645 121.223 0.120 0.000 2.079 94 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 94 L C 2.369 179.365 176.870 0.209 0.000 1.081 94 L CA 1.531 56.442 54.840 0.119 0.000 0.752 94 L CB -0.982 41.141 42.059 0.107 0.000 0.896 94 L HN 0.188 nan 8.230 nan 0.000 0.433 95 L N -0.628 120.707 121.223 0.186 0.000 2.046 95 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 95 L C 2.167 179.168 176.870 0.220 0.000 1.077 95 L CA 1.751 56.698 54.840 0.178 0.000 0.747 95 L CB -0.855 41.279 42.059 0.125 0.000 0.896 95 L HN 0.255 nan 8.230 nan 0.000 0.432 96 D N -0.516 120.051 120.400 0.278 0.000 2.104 96 D HA -0.206 4.434 4.640 -0.001 0.000 0.194 96 D C 2.312 178.891 176.300 0.465 0.000 0.994 96 D CA 1.648 55.904 54.000 0.426 0.000 0.830 96 D CB -0.139 40.983 40.800 0.536 0.000 0.959 96 D HN 0.368 nan 8.370 nan 0.000 0.452 97 L N 0.340 121.841 121.223 0.463 0.000 2.093 97 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 97 L C 2.482 179.594 176.870 0.402 0.000 1.085 97 L CA 1.003 56.145 54.840 0.503 0.000 0.755 97 L CB -0.273 42.133 42.059 0.578 0.000 0.904 97 L HN -0.030 nan 8.230 nan 0.000 0.435 98 A N -0.152 122.920 122.820 0.419 0.000 1.968 98 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 98 A C 2.190 179.730 177.584 -0.075 0.000 1.169 98 A CA 1.033 53.120 52.037 0.083 0.000 0.638 98 A CB -0.466 18.674 19.000 0.234 0.000 0.812 98 A HN 0.357 nan 8.150 nan 0.000 0.446 99 L N -1.127 120.136 121.223 0.067 0.000 2.217 99 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 99 L C 2.401 179.359 176.870 0.146 0.000 1.107 99 L CA 0.346 55.202 54.840 0.027 0.000 0.783 99 L CB -0.384 41.616 42.059 -0.099 0.000 0.919 99 L HN 0.335 nan 8.230 nan 0.000 0.442 100 L N 0.034 121.395 121.223 0.231 0.000 2.056 100 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 100 L C 2.196 179.024 176.870 -0.070 0.000 1.078 100 L CA 1.726 56.657 54.840 0.152 0.000 0.749 100 L CB -0.201 41.916 42.059 0.097 0.000 0.901 100 L HN 0.206 nan 8.230 nan 0.000 0.433 101 V N -4.134 115.617 119.914 -0.272 0.000 3.647 101 V HA 0.272 4.391 4.120 -0.001 0.000 0.279 101 V C 0.654 176.552 176.094 -0.328 0.000 1.314 101 V CA 0.556 62.618 62.300 -0.396 0.000 1.125 101 V CB -0.505 30.878 31.823 -0.733 0.000 0.907 101 V HN 0.550 nan 8.190 nan 0.000 0.434 102 D N 0.358 120.608 120.400 -0.250 0.000 2.809 102 D HA -0.133 4.507 4.640 -0.001 0.000 0.234 102 D C 0.428 176.573 176.300 -0.258 0.000 1.111 102 D CA 0.766 54.649 54.000 -0.195 0.000 0.726 102 D CB -1.227 39.490 40.800 -0.138 0.000 1.089 102 D HN 1.214 nan 8.370 nan 0.000 0.436 103 A N 0.701 123.285 122.820 -0.393 0.000 2.555 103 A HA 0.263 4.582 4.320 -0.001 0.000 0.233 103 A C 0.573 178.044 177.584 -0.188 0.000 1.060 103 A CA 0.613 52.391 52.037 -0.432 0.000 0.759 103 A CB 0.362 18.997 19.000 -0.607 0.000 0.995 103 A HN 0.363 nan 8.150 nan 0.000 0.506 104 D N 0.865 121.193 120.400 -0.119 0.000 2.313 104 D HA 0.092 4.731 4.640 -0.001 0.000 0.247 104 D C 1.129 177.424 176.300 -0.008 0.000 1.094 104 D CA -0.092 53.878 54.000 -0.050 0.000 0.925 104 D CB 0.979 41.763 40.800 -0.027 0.000 1.188 104 D HN 0.745 nan 8.370 nan 0.000 0.430 105 Q N 1.658 121.457 119.800 -0.001 0.000 2.096 105 Q HA -0.199 4.140 4.340 -0.001 0.000 0.208 105 Q C 1.936 177.962 176.000 0.043 0.000 0.993 105 Q CA 2.259 58.073 55.803 0.019 0.000 0.862 105 Q CB -0.391 28.354 28.738 0.013 0.000 0.915 105 Q HN 0.739 nan 8.270 nan 0.000 0.416 106 G N -0.938 107.888 108.800 0.043 0.000 2.442 106 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 106 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 106 G C 1.334 176.291 174.900 0.095 0.000 1.141 106 G CA 1.308 46.445 45.100 0.062 0.000 0.763 106 G HN 0.408 nan 8.290 nan 0.000 0.554 107 T N 1.307 115.923 114.554 0.104 0.000 2.708 107 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 107 T C 2.384 177.202 174.700 0.197 0.000 1.037 107 T CA 1.023 63.223 62.100 0.167 0.000 1.146 107 T CB -0.148 68.826 68.868 0.177 0.000 0.865 107 T HN 0.268 nan 8.240 nan 0.000 0.435 108 I N 0.631 121.297 120.570 0.160 0.000 2.252 108 I HA -0.101 4.068 4.170 -0.001 0.000 0.245 108 I C 2.414 178.611 176.117 0.134 0.000 1.102 108 I CA 0.957 62.354 61.300 0.162 0.000 1.385 108 I CB -0.357 37.712 38.000 0.114 0.000 1.064 108 I HN 0.198 nan 8.210 nan 0.000 0.414 109 L N 0.775 122.064 121.223 0.109 0.000 2.017 109 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 109 L C 2.786 179.725 176.870 0.114 0.000 1.073 109 L CA 1.793 56.690 54.840 0.096 0.000 0.745 109 L CB -0.365 41.738 42.059 0.074 0.000 0.894 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N -0.361 122.542 122.820 0.139 0.000 1.972 110 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 110 A C 2.152 179.884 177.584 0.247 0.000 1.169 110 A CA 1.339 53.485 52.037 0.182 0.000 0.635 110 A CB -0.568 18.569 19.000 0.228 0.000 0.810 110 A HN 0.489 nan 8.150 nan 0.000 0.446 111 L N -0.815 120.532 121.223 0.207 0.000 2.109 111 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 111 L C 2.467 179.430 176.870 0.155 0.000 1.086 111 L CA 0.786 55.726 54.840 0.167 0.000 0.760 111 L CB -0.288 41.824 42.059 0.089 0.000 0.910 111 L HN 0.247 nan 8.230 nan 0.000 0.437 112 V N -0.227 119.770 119.914 0.138 0.000 2.427 112 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 112 V C 2.546 178.702 176.094 0.103 0.000 1.051 112 V CA 1.853 64.224 62.300 0.119 0.000 1.048 112 V CB -1.058 30.830 31.823 0.108 0.000 0.666 112 V HN 0.552 nan 8.190 nan 0.000 0.456 113 G N -0.299 108.562 108.800 0.101 0.000 2.402 113 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 113 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 113 G C 1.783 176.729 174.900 0.077 0.000 1.162 113 G CA 0.961 46.105 45.100 0.074 0.000 0.777 113 G HN 0.580 nan 8.290 nan 0.000 0.539 114 A N 0.780 123.673 122.820 0.122 0.000 1.902 114 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 114 A C 2.111 179.770 177.584 0.125 0.000 1.181 114 A CA 2.084 54.206 52.037 0.141 0.000 0.623 114 A CB -0.566 18.635 19.000 0.335 0.000 0.818 114 A HN 0.353 nan 8.150 nan 0.000 0.443 115 D N -0.404 120.076 120.400 0.134 0.000 2.144 115 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 115 D C 2.040 178.374 176.300 0.057 0.000 0.984 115 D CA 1.485 55.552 54.000 0.112 0.000 0.834 115 D CB -0.323 40.555 40.800 0.131 0.000 0.955 115 D HN 0.368 nan 8.370 nan 0.000 0.465 116 G N 1.142 109.972 108.800 0.049 0.000 2.433 116 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 116 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 116 G C 1.978 176.889 174.900 0.019 0.000 1.186 116 G CA 0.642 45.755 45.100 0.021 0.000 0.779 116 G HN 0.328 nan 8.290 nan 0.000 0.543 117 I N 0.467 121.054 120.570 0.029 0.000 2.163 117 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 117 I C 2.814 178.950 176.117 0.032 0.000 1.085 117 I CA 1.666 62.983 61.300 0.029 0.000 1.347 117 I CB -0.283 37.731 38.000 0.024 0.000 1.044 117 I HN 0.245 nan 8.210 nan 0.000 0.408 118 M N 0.830 120.448 119.600 0.030 0.000 2.089 118 M HA -0.270 4.209 4.480 -0.001 0.000 0.257 118 M C 2.193 178.513 176.300 0.034 0.000 1.071 118 M CA 2.139 57.447 55.300 0.013 0.000 1.096 118 M CB -0.043 32.563 32.600 0.010 0.000 1.330 118 M HN 0.123 nan 8.290 nan 0.000 0.403 119 I N -0.043 120.559 120.570 0.052 0.000 2.500 119 I HA -0.066 4.103 4.170 -0.001 0.000 0.252 119 I C 2.633 178.814 176.117 0.107 0.000 1.142 119 I CA 1.328 62.710 61.300 0.138 0.000 1.451 119 I CB -2.249 35.811 38.000 0.101 0.000 1.093 119 I HN 0.434 nan 8.210 nan 0.000 0.430 120 G N 1.524 110.337 108.800 0.021 0.000 2.464 120 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.214 120 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.214 120 G C 1.728 176.567 174.900 -0.101 0.000 1.218 120 G CA 1.767 46.838 45.100 -0.048 0.000 0.794 120 G HN 0.437 nan 8.290 nan 0.000 0.542 121 T N -0.528 114.012 114.554 -0.024 0.000 2.759 121 T HA 0.008 4.357 4.350 -0.001 0.000 0.269 121 T C 2.434 177.134 174.700 -0.000 0.000 1.042 121 T CA 1.710 63.831 62.100 0.033 0.000 1.140 121 T CB -0.835 68.213 68.868 0.300 0.000 0.864 121 T HN 0.310 nan 8.240 nan 0.000 0.455 122 G N 1.725 110.542 108.800 0.028 0.000 2.491 122 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 122 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 122 G C 1.456 176.338 174.900 -0.029 0.000 1.180 122 G CA 1.089 46.239 45.100 0.083 0.000 0.774 122 G HN 0.494 nan 8.290 nan 0.000 0.562 123 L N 0.727 121.750 121.223 -0.335 0.000 2.056 123 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 123 L C 2.937 179.554 176.870 -0.422 0.000 1.078 123 L CA 1.384 55.771 54.840 -0.755 0.000 0.749 123 L CB -0.500 41.180 42.059 -0.631 0.000 0.901 123 L HN 0.082 nan 8.230 nan 0.000 0.433 124 V N 0.198 119.859 119.914 -0.421 0.000 2.392 124 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 124 V C 2.580 178.367 176.094 -0.512 0.000 1.059 124 V CA 1.807 63.751 62.300 -0.593 0.000 1.051 124 V CB -1.638 29.558 31.823 -1.045 0.000 0.658 124 V HN 0.648 nan 8.190 nan 0.000 0.455 125 G N -0.533 108.118 108.800 -0.248 0.000 2.408 125 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 125 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 125 G C 1.665 176.715 174.900 0.251 0.000 1.150 125 G CA 0.792 45.985 45.100 0.155 0.000 0.776 125 G HN 0.614 nan 8.290 nan 0.000 0.542 126 A N -0.026 122.956 122.820 0.269 0.000 2.121 126 A HA 0.302 4.622 4.320 -0.001 0.000 0.218 126 A C 2.137 179.724 177.584 0.006 0.000 1.154 126 A CA 0.687 52.847 52.037 0.204 0.000 0.679 126 A CB -0.163 18.971 19.000 0.224 0.000 0.795 126 A HN 0.370 nan 8.150 nan 0.000 0.458 127 L N -1.003 120.179 121.223 -0.068 0.000 2.638 127 L HA 0.083 4.423 4.340 -0.001 0.000 0.232 127 L C 0.362 177.201 176.870 -0.052 0.000 1.099 127 L CA -0.153 54.640 54.840 -0.078 0.000 0.883 127 L CB -0.057 41.909 42.059 -0.155 0.000 1.136 127 L HN 0.080 nan 8.230 nan 0.000 0.492 128 T N 0.742 115.267 114.554 -0.049 0.000 2.928 128 T HA 0.013 4.362 4.350 -0.001 0.000 0.305 128 T C 1.195 175.908 174.700 0.021 0.000 1.035 128 T CA 0.263 62.377 62.100 0.022 0.000 1.145 128 T CB 1.151 70.106 68.868 0.144 0.000 0.963 128 T HN 0.196 nan 8.240 nan 0.000 0.545 129 K N 1.346 121.797 120.400 0.085 0.000 2.284 129 K HA 0.120 4.439 4.320 -0.001 0.000 0.198 129 K C 0.396 177.066 176.600 0.116 0.000 1.048 129 K CA 0.258 56.612 56.287 0.112 0.000 0.987 129 K CB 0.420 32.979 32.500 0.099 0.000 0.800 129 K HN 0.310 nan 8.250 nan 0.000 0.486 130 V N 2.925 122.911 119.914 0.120 0.000 2.427 130 V HA -0.066 4.054 4.120 -0.001 0.000 0.268 130 V C 0.957 177.094 176.094 0.072 0.000 1.046 130 V CA -0.089 62.243 62.300 0.054 0.000 0.970 130 V CB 0.251 32.023 31.823 -0.085 0.000 1.001 130 V HN 0.203 nan 8.190 nan 0.000 0.476 131 Y N 4.779 125.063 120.300 -0.027 0.000 2.102 131 Y HA -0.297 4.253 4.550 -0.001 0.000 0.280 131 Y C 2.690 178.604 175.900 0.022 0.000 1.178 131 Y CA 2.152 60.226 58.100 -0.042 0.000 1.146 131 Y CB -0.485 38.048 38.460 0.122 0.000 0.968 131 Y HN 0.766 nan 8.280 nan 0.000 0.504 132 S N -1.001 114.823 115.700 0.208 0.000 2.382 132 S HA -0.223 4.246 4.470 -0.001 0.000 0.228 132 S C 1.890 176.681 174.600 0.318 0.000 1.027 132 S CA 1.371 59.696 58.200 0.208 0.000 0.991 132 S CB -1.165 62.024 63.200 -0.018 0.000 0.823 132 S HN 0.415 nan 8.310 nan 0.000 0.469 133 Y N 2.409 122.831 120.300 0.203 0.000 2.421 133 Y HA 0.190 4.739 4.550 -0.001 0.000 0.292 133 Y C 2.571 178.611 175.900 0.232 0.000 1.136 133 Y CA -0.063 58.137 58.100 0.167 0.000 1.255 133 Y CB -0.722 37.845 38.460 0.179 0.000 0.991 133 Y HN 0.281 nan 8.280 nan 0.000 0.552 134 R N -0.954 119.726 120.500 0.299 0.000 2.105 134 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 134 R C 1.756 178.172 176.300 0.194 0.000 1.135 134 R CA 1.761 57.964 56.100 0.172 0.000 0.967 134 R CB -0.647 29.510 30.300 -0.238 0.000 0.861 134 R HN 0.257 nan 8.270 nan 0.000 0.442 135 F N -0.356 119.823 119.950 0.381 0.000 2.456 135 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 135 F C 2.184 178.177 175.800 0.321 0.000 1.104 135 F CA 0.422 58.632 58.000 0.351 0.000 1.435 135 F CB -0.232 38.885 39.000 0.195 0.000 1.078 135 F HN -0.225 nan 8.300 nan 0.000 0.546 136 V N -1.653 118.457 119.914 0.327 0.000 2.453 136 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 136 V C 1.943 177.986 176.094 -0.085 0.000 1.048 136 V CA 1.419 63.756 62.300 0.061 0.000 1.049 136 V CB -0.646 31.106 31.823 -0.118 0.000 0.672 136 V HN 0.396 nan 8.190 nan 0.000 0.457 137 W N -1.179 120.201 121.300 0.133 0.000 2.409 137 W HA -0.129 4.530 4.660 -0.001 0.000 0.299 137 W C 2.421 178.934 176.519 -0.010 0.000 1.203 137 W CA 0.944 58.314 57.345 0.042 0.000 1.298 137 W CB -0.507 28.976 29.460 0.038 0.000 1.127 137 W HN 0.367 nan 8.180 nan 0.000 0.528 138 W N 1.362 122.666 121.300 0.007 0.000 2.338 138 W HA -0.246 4.413 4.660 -0.001 0.000 0.304 138 W C 2.288 178.744 176.519 -0.106 0.000 1.212 138 W CA 2.948 60.122 57.345 -0.285 0.000 1.264 138 W CB -0.682 28.518 29.460 -0.433 0.000 1.142 138 W HN -0.129 nan 8.180 nan 0.000 0.512 139 A N 0.594 123.443 122.820 0.049 0.000 1.883 139 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 139 A C 2.044 179.478 177.584 -0.251 0.000 1.186 139 A CA 2.199 54.134 52.037 -0.171 0.000 0.624 139 A CB -1.040 18.017 19.000 0.094 0.000 0.822 139 A HN 0.420 nan 8.150 nan 0.000 0.444 140 I N -0.900 119.586 120.570 -0.140 0.000 2.252 140 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 140 I C 2.794 178.838 176.117 -0.121 0.000 1.102 140 I CA 1.414 62.647 61.300 -0.111 0.000 1.385 140 I CB -0.390 37.575 38.000 -0.059 0.000 1.064 140 I HN 0.408 nan 8.210 nan 0.000 0.414 141 S N 0.430 116.047 115.700 -0.138 0.000 2.370 141 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 141 S C 2.054 176.513 174.600 -0.235 0.000 1.033 141 S CA 2.334 60.442 58.200 -0.153 0.000 1.011 141 S CB -0.346 62.750 63.200 -0.174 0.000 0.852 141 S HN 0.443 nan 8.310 nan 0.000 0.457 142 T N 1.749 116.041 114.554 -0.436 0.000 2.821 142 T HA 0.117 4.467 4.350 -0.001 0.000 0.267 142 T C 2.069 176.641 174.700 -0.214 0.000 1.046 142 T CA 1.118 62.969 62.100 -0.415 0.000 1.139 142 T CB -0.586 67.826 68.868 -0.759 0.000 0.871 142 T HN 0.513 nan 8.240 nan 0.000 0.454 143 A N 1.441 124.146 122.820 -0.191 0.000 1.972 143 A HA 0.208 4.528 4.320 -0.001 0.000 0.219 143 A C 2.616 180.188 177.584 -0.019 0.000 1.169 143 A CA 1.648 53.628 52.037 -0.095 0.000 0.635 143 A CB -0.964 17.978 19.000 -0.098 0.000 0.810 143 A HN 0.497 nan 8.150 nan 0.000 0.446 144 A N -0.547 122.261 122.820 -0.020 0.000 1.898 144 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 144 A C 2.259 179.920 177.584 0.129 0.000 1.181 144 A CA 1.785 53.855 52.037 0.055 0.000 0.620 144 A CB -0.527 18.491 19.000 0.029 0.000 0.819 144 A HN 0.612 nan 8.150 nan 0.000 0.442 145 M N -0.457 119.184 119.600 0.069 0.000 2.159 145 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 145 M C 1.768 178.135 176.300 0.111 0.000 1.063 145 M CA 1.611 56.981 55.300 0.115 0.000 1.110 145 M CB -0.278 32.369 32.600 0.079 0.000 1.374 145 M HN 0.406 nan 8.290 nan 0.000 0.411 146 L N -0.816 120.455 121.223 0.080 0.000 2.141 146 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 146 L C 2.510 179.461 176.870 0.136 0.000 1.094 146 L CA 1.047 55.940 54.840 0.089 0.000 0.763 146 L CB -0.950 41.142 42.059 0.056 0.000 0.908 146 L HN 0.383 nan 8.230 nan 0.000 0.437 147 Y N 0.964 121.286 120.300 0.036 0.000 2.145 147 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 147 Y C 2.325 178.277 175.900 0.087 0.000 1.145 147 Y CA 1.388 59.514 58.100 0.042 0.000 1.148 147 Y CB -0.249 38.212 38.460 0.002 0.000 0.981 147 Y HN -0.010 nan 8.280 nan 0.000 0.507 148 I N -0.117 120.399 120.570 -0.090 0.000 2.163 148 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 148 I C 2.373 178.352 176.117 -0.231 0.000 1.085 148 I CA 1.520 62.698 61.300 -0.202 0.000 1.347 148 I CB -0.482 37.511 38.000 -0.013 0.000 1.044 148 I HN 0.247 nan 8.210 nan 0.000 0.408 149 L N -0.874 120.283 121.223 -0.109 0.000 2.093 149 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 149 L C 2.650 179.529 176.870 0.013 0.000 1.085 149 L CA 1.421 56.204 54.840 -0.095 0.000 0.755 149 L CB -0.778 41.259 42.059 -0.037 0.000 0.904 149 L HN 0.263 nan 8.230 nan 0.000 0.435 150 Y N 0.246 120.529 120.300 -0.028 0.000 2.181 150 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 150 Y C 2.434 178.413 175.900 0.131 0.000 1.146 150 Y CA 1.556 59.736 58.100 0.133 0.000 1.164 150 Y CB -0.075 38.419 38.460 0.056 0.000 0.982 150 Y HN -0.179 nan 8.280 nan 0.000 0.515 151 V N -0.285 119.653 119.914 0.041 0.000 2.307 151 V HA -0.296 3.824 4.120 -0.001 0.000 0.245 151 V C 2.268 178.279 176.094 -0.139 0.000 1.045 151 V CA 1.662 63.921 62.300 -0.068 0.000 1.024 151 V CB -0.747 30.884 31.823 -0.320 0.000 0.651 151 V HN 0.345 nan 8.190 nan 0.000 0.449 152 L N -1.187 119.852 121.223 -0.307 0.000 2.079 152 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 152 L C 2.063 178.958 176.870 0.041 0.000 1.081 152 L CA 2.028 56.683 54.840 -0.307 0.000 0.752 152 L CB -0.884 40.981 42.059 -0.323 0.000 0.896 152 L HN 0.372 nan 8.230 nan 0.000 0.433 153 F N -2.314 117.545 119.950 -0.152 0.000 2.317 153 F HA -0.101 4.425 4.527 -0.001 0.000 0.293 153 F C 1.958 177.522 175.800 -0.392 0.000 1.085 153 F CA 0.941 58.786 58.000 -0.258 0.000 1.390 153 F CB 0.067 38.857 39.000 -0.350 0.000 1.077 153 F HN -0.029 nan 8.300 nan 0.000 0.517 154 F N -0.778 119.062 119.950 -0.184 0.000 2.505 154 F HA 0.266 4.792 4.527 -0.001 0.000 0.289 154 F C 2.293 178.041 175.800 -0.088 0.000 1.101 154 F CA 0.850 58.706 58.000 -0.241 0.000 1.446 154 F CB -0.767 37.953 39.000 -0.466 0.000 1.123 154 F HN -0.057 nan 8.300 nan 0.000 0.564 155 G N -0.379 108.526 108.800 0.175 0.000 2.557 155 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.213 155 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.213 155 G C 1.444 176.474 174.900 0.216 0.000 1.221 155 G CA 0.264 45.493 45.100 0.214 0.000 0.832 155 G HN 0.068 nan 8.290 nan 0.000 0.556 156 F N 2.021 121.934 119.950 -0.061 0.000 2.063 156 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 156 F C 3.176 178.836 175.800 -0.232 0.000 1.109 156 F CA 1.750 59.631 58.000 -0.197 0.000 1.212 156 F CB -1.218 37.692 39.000 -0.150 0.000 0.973 156 F HN 0.068 nan 8.300 nan 0.000 0.480 157 T N -1.411 113.293 114.554 0.250 0.000 2.778 157 T HA -0.233 4.117 4.350 -0.001 0.000 0.269 157 T C 2.294 176.985 174.700 -0.015 0.000 1.050 157 T CA 1.603 63.832 62.100 0.214 0.000 1.137 157 T CB -0.554 68.259 68.868 -0.092 0.000 0.860 157 T HN 0.272 nan 8.240 nan 0.000 0.468 158 S N 0.240 115.910 115.700 -0.050 0.000 2.387 158 S HA 0.009 4.478 4.470 -0.001 0.000 0.226 158 S C 2.005 176.559 174.600 -0.077 0.000 1.026 158 S CA 0.978 59.143 58.200 -0.057 0.000 0.972 158 S CB -0.124 63.063 63.200 -0.021 0.000 0.814 158 S HN 0.417 nan 8.310 nan 0.000 0.477 159 K N 0.261 120.586 120.400 -0.124 0.000 2.305 159 K HA 0.239 4.559 4.320 -0.001 0.000 0.199 159 K C 1.716 178.196 176.600 -0.199 0.000 1.047 159 K CA 0.667 56.852 56.287 -0.170 0.000 0.976 159 K CB -0.180 32.173 32.500 -0.245 0.000 0.765 159 K HN 0.376 nan 8.250 nan 0.000 0.474 160 A N 0.850 123.532 122.820 -0.230 0.000 2.239 160 A HA -0.046 4.273 4.320 -0.001 0.000 0.209 160 A C 1.150 178.683 177.584 -0.085 0.000 1.171 160 A CA 0.836 52.753 52.037 -0.201 0.000 0.768 160 A CB -0.058 18.818 19.000 -0.208 0.000 0.790 160 A HN 0.184 nan 8.150 nan 0.000 0.478 161 E N -0.005 120.150 120.200 -0.075 0.000 2.478 161 E HA -0.030 4.320 4.350 -0.001 0.000 0.194 161 E C 1.635 178.206 176.600 -0.049 0.000 1.045 161 E CA 0.947 57.317 56.400 -0.050 0.000 0.868 161 E CB -0.060 29.613 29.700 -0.046 0.000 0.885 161 E HN 0.721 nan 8.360 nan 0.000 0.505 162 S N -0.762 114.901 115.700 -0.063 0.000 2.556 162 S HA 0.169 4.638 4.470 -0.001 0.000 0.216 162 S C 1.075 175.645 174.600 -0.049 0.000 0.970 162 S CA -0.233 57.934 58.200 -0.053 0.000 0.912 162 S CB 0.196 63.359 63.200 -0.061 0.000 0.790 162 S HN -0.072 nan 8.310 nan 0.000 0.504 163 M N 1.684 121.252 119.600 -0.054 0.000 2.336 163 M HA 0.510 4.989 4.480 -0.001 0.000 0.256 163 M C 0.572 176.855 176.300 -0.028 0.000 1.176 163 M CA -0.430 54.844 55.300 -0.043 0.000 0.948 163 M CB 0.130 32.699 32.600 -0.053 0.000 1.393 163 M HN 0.048 nan 8.290 nan 0.000 0.528 164 R N 1.484 121.972 120.500 -0.020 0.000 2.531 164 R HA 0.260 4.599 4.340 -0.001 0.000 0.273 164 R C -1.532 174.759 176.300 -0.016 0.000 1.070 164 R CA -1.564 54.526 56.100 -0.017 0.000 1.112 164 R CB -0.072 30.220 30.300 -0.013 0.000 1.049 164 R HN 0.371 nan 8.270 nan 0.000 0.508 165 P HA -0.224 nan 4.420 nan 0.000 0.217 165 P C 0.873 178.163 177.300 -0.016 0.000 1.148 165 P CA 1.338 64.428 63.100 -0.016 0.000 0.828 165 P CB 0.450 32.139 31.700 -0.019 0.000 0.783 166 E N 0.582 120.771 120.200 -0.019 0.000 2.106 166 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 166 E C 1.865 178.452 176.600 -0.022 0.000 0.984 166 E CA 1.189 57.575 56.400 -0.023 0.000 0.806 166 E CB -1.227 28.458 29.700 -0.024 0.000 0.750 166 E HN 0.053 nan 8.360 nan 0.000 0.458 167 V N 0.771 120.676 119.914 -0.014 0.000 2.407 167 V HA -0.053 4.067 4.120 -0.001 0.000 0.245 167 V C 2.434 178.544 176.094 0.027 0.000 1.041 167 V CA 1.475 63.768 62.300 -0.011 0.000 1.040 167 V CB -0.915 30.898 31.823 -0.015 0.000 0.671 167 V HN 0.411 nan 8.190 nan 0.000 0.455 168 A N 1.177 124.012 122.820 0.025 0.000 1.902 168 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 168 A C 2.525 180.149 177.584 0.066 0.000 1.181 168 A CA 2.292 54.368 52.037 0.067 0.000 0.623 168 A CB -0.776 18.238 19.000 0.024 0.000 0.818 168 A HN 0.667 nan 8.150 nan 0.000 0.443 169 S N -1.323 114.382 115.700 0.009 0.000 2.428 169 S HA -0.098 4.372 4.470 -0.001 0.000 0.230 169 S C 1.727 176.299 174.600 -0.047 0.000 1.014 169 S CA 1.696 59.881 58.200 -0.025 0.000 0.957 169 S CB -0.821 62.360 63.200 -0.032 0.000 0.784 169 S HN 0.468 nan 8.310 nan 0.000 0.499 170 T N 1.698 116.231 114.554 -0.034 0.000 2.851 170 T HA 0.130 4.479 4.350 -0.001 0.000 0.262 170 T C 1.235 175.889 174.700 -0.076 0.000 1.043 170 T CA 1.019 63.073 62.100 -0.076 0.000 1.140 170 T CB -0.466 68.347 68.868 -0.093 0.000 0.872 170 T HN 0.479 nan 8.240 nan 0.000 0.446 171 F N 3.664 123.543 119.950 -0.119 0.000 2.102 171 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 171 F C 2.251 178.004 175.800 -0.080 0.000 1.105 171 F CA 1.399 59.343 58.000 -0.093 0.000 1.239 171 F CB -0.475 38.493 39.000 -0.053 0.000 0.991 171 F HN 0.091 nan 8.300 nan 0.000 0.474 172 K N 0.303 120.470 120.400 -0.388 0.000 2.059 172 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 172 K C 1.840 178.216 176.600 -0.372 0.000 1.050 172 K CA 2.392 58.416 56.287 -0.437 0.000 0.927 172 K CB -1.462 30.922 32.500 -0.192 0.000 0.714 172 K HN 0.281 nan 8.250 nan 0.000 0.447 173 V N 2.126 121.888 119.914 -0.253 0.000 2.287 173 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 173 V C 2.549 178.510 176.094 -0.220 0.000 1.053 173 V CA 1.810 63.993 62.300 -0.194 0.000 1.027 173 V CB -0.503 31.228 31.823 -0.152 0.000 0.646 173 V HN 0.319 nan 8.190 nan 0.000 0.447 174 L N -0.477 120.570 121.223 -0.294 0.000 2.093 174 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 174 L C 2.743 179.492 176.870 -0.200 0.000 1.085 174 L CA 1.642 56.308 54.840 -0.291 0.000 0.755 174 L CB -0.654 41.149 42.059 -0.427 0.000 0.904 174 L HN 0.278 nan 8.230 nan 0.000 0.435 175 R N 0.825 121.063 120.500 -0.438 0.000 2.081 175 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 175 R C 1.865 178.023 176.300 -0.237 0.000 1.131 175 R CA 1.851 57.685 56.100 -0.443 0.000 0.960 175 R CB -0.243 29.530 30.300 -0.879 0.000 0.856 175 R HN 0.508 nan 8.270 nan 0.000 0.436 176 N N -0.419 118.157 118.700 -0.207 0.000 2.142 176 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 176 N C 1.783 177.260 175.510 -0.055 0.000 1.023 176 N CA 1.174 54.161 53.050 -0.105 0.000 0.852 176 N CB 0.081 38.513 38.487 -0.092 0.000 0.998 176 N HN 0.003 nan 8.380 nan 0.000 0.424 177 V N 1.088 120.982 119.914 -0.034 0.000 2.407 177 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 177 V C 2.119 178.273 176.094 0.101 0.000 1.055 177 V CA 1.666 63.995 62.300 0.048 0.000 1.049 177 V CB -0.689 31.185 31.823 0.084 0.000 0.662 177 V HN 0.399 nan 8.190 nan 0.000 0.455 178 T N -0.275 114.306 114.554 0.046 0.000 2.777 178 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 178 T C 1.976 176.595 174.700 -0.135 0.000 1.040 178 T CA 1.471 63.527 62.100 -0.072 0.000 1.141 178 T CB -0.161 68.525 68.868 -0.304 0.000 0.868 178 T HN 0.276 nan 8.240 nan 0.000 0.444 179 V N 1.412 121.253 119.914 -0.123 0.000 2.343 179 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 179 V C 2.660 178.769 176.094 0.025 0.000 1.051 179 V CA 1.364 63.616 62.300 -0.079 0.000 1.036 179 V CB -0.619 31.143 31.823 -0.100 0.000 0.654 179 V HN 0.319 nan 8.190 nan 0.000 0.451 180 V N -0.488 119.451 119.914 0.041 0.000 2.358 180 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 180 V C 2.202 178.376 176.094 0.135 0.000 1.047 180 V CA 1.745 64.084 62.300 0.066 0.000 1.035 180 V CB -0.453 31.395 31.823 0.043 0.000 0.658 180 V HN 0.419 nan 8.190 nan 0.000 0.452 181 L N -1.947 119.406 121.223 0.217 0.000 2.023 181 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 181 L C 2.491 179.652 176.870 0.485 0.000 1.073 181 L CA 1.592 56.620 54.840 0.313 0.000 0.745 181 L CB -0.566 41.725 42.059 0.387 0.000 0.900 181 L HN 0.360 nan 8.230 nan 0.000 0.435 182 W N 0.460 121.868 121.300 0.180 0.000 2.338 182 W HA -0.156 4.503 4.660 -0.001 0.000 0.304 182 W C 2.891 179.517 176.519 0.178 0.000 1.212 182 W CA 1.139 58.578 57.345 0.157 0.000 1.264 182 W CB -1.095 28.355 29.460 -0.015 0.000 1.142 182 W HN 0.024 nan 8.180 nan 0.000 0.512 183 S N -0.047 115.854 115.700 0.336 0.000 2.419 183 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 183 S C 1.967 176.686 174.600 0.199 0.000 1.019 183 S CA 1.337 59.663 58.200 0.210 0.000 0.982 183 S CB -0.633 62.643 63.200 0.127 0.000 0.789 183 S HN 0.271 nan 8.310 nan 0.000 0.490 184 A N 0.057 122.994 122.820 0.195 0.000 1.970 184 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 184 A C 1.727 179.375 177.584 0.107 0.000 1.170 184 A CA 0.738 52.831 52.037 0.093 0.000 0.645 184 A CB -0.697 18.290 19.000 -0.022 0.000 0.816 184 A HN 0.504 nan 8.150 nan 0.000 0.447 185 Y N 0.822 121.189 120.300 0.113 0.000 2.128 185 Y HA -0.143 4.406 4.550 -0.001 0.000 0.284 185 Y C -0.033 176.060 175.900 0.321 0.000 1.154 185 Y CA 2.185 60.399 58.100 0.189 0.000 1.149 185 Y CB -1.256 37.172 38.460 -0.053 0.000 0.976 185 Y HN 0.351 nan 8.280 nan 0.000 0.505 186 P HA -0.109 nan 4.420 nan 0.000 0.220 186 P C 1.605 179.318 177.300 0.689 0.000 1.148 186 P CA 1.445 64.879 63.100 0.557 0.000 0.803 186 P CB 0.048 31.924 31.700 0.292 0.000 0.782 187 V N 0.166 120.336 119.914 0.427 0.000 2.379 187 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 187 V C 2.830 179.062 176.094 0.230 0.000 1.044 187 V CA 1.412 63.895 62.300 0.305 0.000 1.036 187 V CB -1.033 30.896 31.823 0.177 0.000 0.664 187 V HN -0.068 nan 8.190 nan 0.000 0.453 188 V N -1.142 118.865 119.914 0.155 0.000 2.343 188 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 188 V C 2.007 178.208 176.094 0.179 0.000 1.051 188 V CA 2.327 64.614 62.300 -0.021 0.000 1.036 188 V CB -0.785 30.763 31.823 -0.460 0.000 0.654 188 V HN 0.757 nan 8.190 nan 0.000 0.451 189 W N 0.064 121.522 121.300 0.263 0.000 2.358 189 W HA -0.210 4.449 4.660 -0.001 0.000 0.303 189 W C 2.226 178.848 176.519 0.172 0.000 1.208 189 W CA 1.551 59.118 57.345 0.371 0.000 1.274 189 W CB -0.150 29.652 29.460 0.569 0.000 1.138 189 W HN 0.178 nan 8.180 nan 0.000 0.515 190 L N 1.254 122.795 121.223 0.530 0.000 2.083 190 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 190 L C 2.127 179.087 176.870 0.150 0.000 1.083 190 L CA 2.128 57.099 54.840 0.219 0.000 0.752 190 L CB -0.824 41.205 42.059 -0.050 0.000 0.899 190 L HN 0.302 nan 8.230 nan 0.000 0.433 191 I N -4.074 116.563 120.570 0.113 0.000 3.956 191 I HA 0.403 4.572 4.170 -0.001 0.000 0.333 191 I C 1.050 177.194 176.117 0.046 0.000 1.302 191 I CA 0.069 61.409 61.300 0.066 0.000 1.122 191 I CB -0.579 37.444 38.000 0.037 0.000 1.013 191 I HN 0.084 nan 8.210 nan 0.000 0.405 192 G N 0.789 109.611 108.800 0.036 0.000 2.782 192 G HA2 0.251 4.211 3.960 -0.001 0.000 0.201 192 G HA3 0.251 4.211 3.960 -0.001 0.000 0.201 192 G C 0.491 175.389 174.900 -0.003 0.000 1.374 192 G CA 0.115 45.220 45.100 0.008 0.000 1.039 192 G HN 0.124 nan 8.290 nan 0.000 0.576 193 S N -0.101 115.597 115.700 -0.003 0.000 2.399 193 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 193 S C 2.032 176.598 174.600 -0.057 0.000 1.022 193 S CA 1.699 59.899 58.200 -0.001 0.000 0.983 193 S CB -0.158 63.063 63.200 0.035 0.000 0.803 193 S HN 0.567 nan 8.310 nan 0.000 0.480 194 E N 0.574 120.582 120.200 -0.321 0.000 2.435 194 E HA 0.196 4.545 4.350 -0.001 0.000 0.195 194 E C 1.386 177.404 176.600 -0.970 0.000 1.029 194 E CA 0.509 56.467 56.400 -0.736 0.000 0.865 194 E CB -0.127 28.705 29.700 -1.446 0.000 0.833 194 E HN 0.471 nan 8.360 nan 0.000 0.510 195 G N -0.163 108.340 108.800 -0.496 0.000 3.306 195 G HA2 0.379 4.339 3.960 -0.001 0.000 0.202 195 G HA3 0.379 4.339 3.960 -0.001 0.000 0.202 195 G C 1.004 176.096 174.900 0.320 0.000 1.673 195 G CA 0.011 45.041 45.100 -0.116 0.000 0.776 195 G HN 0.158 nan 8.290 nan 0.000 0.740 196 A N -0.660 122.364 122.820 0.341 0.000 2.172 196 A HA 0.384 4.703 4.320 -0.001 0.000 0.216 196 A C 2.001 179.733 177.584 0.248 0.000 1.154 196 A CA 1.712 53.940 52.037 0.319 0.000 0.701 196 A CB -0.944 18.149 19.000 0.155 0.000 0.789 196 A HN 2.253 nan 8.150 nan 0.000 0.465 197 G N -0.876 108.028 108.800 0.174 0.000 2.249 197 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.273 197 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.273 197 G C 0.635 175.581 174.900 0.078 0.000 1.036 197 G CA 0.677 45.845 45.100 0.112 0.000 0.824 197 G HN 0.481 nan 8.290 nan 0.000 0.504 198 I N -0.889 119.720 120.570 0.066 0.000 2.385 198 I HA 0.029 4.198 4.170 -0.001 0.000 0.244 198 I C 1.441 177.572 176.117 0.024 0.000 1.089 198 I CA 0.584 61.908 61.300 0.041 0.000 1.410 198 I CB -0.130 37.890 38.000 0.033 0.000 1.117 198 I HN 0.073 nan 8.210 nan 0.000 0.429 199 V N 3.950 123.874 119.914 0.016 0.000 2.530 199 V HA 0.165 4.284 4.120 -0.001 0.000 0.282 199 V C -1.896 174.205 176.094 0.012 0.000 1.048 199 V CA -1.411 60.890 62.300 0.000 0.000 0.997 199 V CB 0.421 32.228 31.823 -0.026 0.000 0.987 199 V HN 0.134 nan 8.190 nan 0.000 0.477 200 P HA 0.076 nan 4.420 nan 0.000 0.272 200 P C 0.735 178.065 177.300 0.050 0.000 1.240 200 P CA -0.432 62.688 63.100 0.033 0.000 0.791 200 P CB 1.133 32.855 31.700 0.036 0.000 0.978 201 L N 2.160 123.429 121.223 0.077 0.000 2.012 201 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 201 L C 2.332 179.294 176.870 0.155 0.000 1.073 201 L CA 2.167 57.084 54.840 0.128 0.000 0.748 201 L CB -1.693 40.457 42.059 0.153 0.000 0.891 201 L HN 0.501 nan 8.230 nan 0.000 0.431 202 N N 0.121 118.916 118.700 0.158 0.000 2.061 202 N HA -0.280 4.460 4.740 -0.001 0.000 0.193 202 N C 1.953 177.577 175.510 0.190 0.000 1.030 202 N CA 2.533 55.720 53.050 0.230 0.000 0.856 202 N CB -0.850 37.759 38.487 0.202 0.000 1.023 202 N HN 0.522 nan 8.380 nan 0.000 0.424 203 I N 1.315 121.927 120.570 0.069 0.000 2.252 203 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 203 I C 2.812 178.847 176.117 -0.138 0.000 1.102 203 I CA 1.241 62.503 61.300 -0.062 0.000 1.385 203 I CB -0.352 37.619 38.000 -0.050 0.000 1.064 203 I HN 0.293 nan 8.210 nan 0.000 0.414 204 E N 0.804 120.965 120.200 -0.065 0.000 2.118 204 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 204 E C 1.970 178.530 176.600 -0.066 0.000 0.992 204 E CA 1.994 58.327 56.400 -0.112 0.000 0.804 204 E CB 0.026 29.719 29.700 -0.011 0.000 0.741 204 E HN 0.380 nan 8.360 nan 0.000 0.458 205 T N 1.643 116.240 114.554 0.071 0.000 2.746 205 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 205 T C 1.803 176.519 174.700 0.027 0.000 1.039 205 T CA 1.295 63.493 62.100 0.165 0.000 1.142 205 T CB -0.348 68.664 68.868 0.241 0.000 0.866 205 T HN 0.265 nan 8.240 nan 0.000 0.444 206 L N 0.998 122.007 121.223 -0.356 0.000 2.083 206 L HA 0.037 4.377 4.340 -0.001 0.000 0.209 206 L C 2.064 178.689 176.870 -0.409 0.000 1.083 206 L CA 1.626 55.995 54.840 -0.785 0.000 0.752 206 L CB -0.848 40.291 42.059 -1.533 0.000 0.899 206 L HN 0.226 nan 8.230 nan 0.000 0.433 207 L N -1.644 119.381 121.223 -0.331 0.000 2.056 207 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 207 L C 2.463 179.207 176.870 -0.210 0.000 1.078 207 L CA 1.077 55.733 54.840 -0.307 0.000 0.749 207 L CB -0.635 41.189 42.059 -0.391 0.000 0.901 207 L HN 0.232 nan 8.230 nan 0.000 0.433 208 F N 0.473 120.392 119.950 -0.053 0.000 2.186 208 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 208 F C 2.559 178.445 175.800 0.143 0.000 1.090 208 F CA 1.472 59.503 58.000 0.051 0.000 1.307 208 F CB -0.689 38.426 39.000 0.192 0.000 1.019 208 F HN 0.141 nan 8.300 nan 0.000 0.489 209 M N -1.213 118.578 119.600 0.319 0.000 2.229 209 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 209 M C 1.562 177.927 176.300 0.108 0.000 1.063 209 M CA 1.726 57.173 55.300 0.246 0.000 1.114 209 M CB -1.066 31.631 32.600 0.162 0.000 1.387 209 M HN -0.120 nan 8.290 nan 0.000 0.420 210 V N 0.911 120.841 119.914 0.027 0.000 2.453 210 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 210 V C 2.484 178.600 176.094 0.037 0.000 1.048 210 V CA 1.548 63.844 62.300 -0.006 0.000 1.049 210 V CB -0.676 31.097 31.823 -0.083 0.000 0.672 210 V HN 0.569 nan 8.190 nan 0.000 0.457 211 L N -0.536 120.704 121.223 0.030 0.000 2.044 211 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 211 L C 2.390 179.401 176.870 0.235 0.000 1.075 211 L CA 1.368 56.228 54.840 0.034 0.000 0.747 211 L CB -0.692 41.162 42.059 -0.342 0.000 0.903 211 L HN 0.276 nan 8.230 nan 0.000 0.435 212 D N -0.065 120.533 120.400 0.331 0.000 2.092 212 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 212 D C 2.337 178.789 176.300 0.253 0.000 0.994 212 D CA 1.280 55.508 54.000 0.381 0.000 0.828 212 D CB -0.317 40.788 40.800 0.509 0.000 0.963 212 D HN 0.050 nan 8.370 nan 0.000 0.450 213 V N 0.772 120.791 119.914 0.175 0.000 2.287 213 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 213 V C 2.541 178.729 176.094 0.157 0.000 1.053 213 V CA 1.769 64.143 62.300 0.124 0.000 1.027 213 V CB -0.523 31.335 31.823 0.059 0.000 0.646 213 V HN 0.134 nan 8.190 nan 0.000 0.447 214 S N 0.036 115.828 115.700 0.153 0.000 2.368 214 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 214 S C 2.104 176.842 174.600 0.231 0.000 1.029 214 S CA 1.341 59.640 58.200 0.166 0.000 0.988 214 S CB -0.397 62.881 63.200 0.130 0.000 0.838 214 S HN 0.650 nan 8.310 nan 0.000 0.462 215 A N 0.779 123.751 122.820 0.253 0.000 2.119 215 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 215 A C 1.945 179.678 177.584 0.249 0.000 1.153 215 A CA 0.986 53.198 52.037 0.291 0.000 0.692 215 A CB -0.062 19.116 19.000 0.297 0.000 0.799 215 A HN 0.406 nan 8.150 nan 0.000 0.458 216 K N -1.334 119.214 120.400 0.247 0.000 2.267 216 K HA 0.164 4.484 4.320 -0.001 0.000 0.213 216 K C 1.719 178.544 176.600 0.375 0.000 1.060 216 K CA 0.834 57.273 56.287 0.253 0.000 0.935 216 K CB -0.070 32.568 32.500 0.230 0.000 1.096 216 K HN 0.141 nan 8.250 nan 0.000 0.468 217 V N 1.290 121.403 119.914 0.332 0.000 2.453 217 V HA -0.106 4.013 4.120 -0.001 0.000 0.247 217 V C 2.251 178.581 176.094 0.392 0.000 1.048 217 V CA 2.161 64.695 62.300 0.391 0.000 1.049 217 V CB -0.762 31.179 31.823 0.197 0.000 0.672 217 V HN 0.526 nan 8.190 nan 0.000 0.457 218 G N -0.353 108.623 108.800 0.293 0.000 2.453 218 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.215 218 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.215 218 G C 1.563 176.624 174.900 0.267 0.000 1.201 218 G CA 1.104 46.349 45.100 0.241 0.000 0.784 218 G HN 0.453 nan 8.290 nan 0.000 0.545 219 F N 2.507 122.541 119.950 0.141 0.000 2.095 219 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 219 F C 2.582 178.412 175.800 0.050 0.000 1.104 219 F CA 1.861 59.919 58.000 0.097 0.000 1.232 219 F CB -0.602 38.475 39.000 0.129 0.000 0.987 219 F HN 0.121 nan 8.300 nan 0.000 0.475 220 G N 0.784 109.855 108.800 0.451 0.000 2.446 220 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 220 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 220 G C 1.805 176.614 174.900 -0.153 0.000 1.168 220 G CA 1.150 46.295 45.100 0.074 0.000 0.771 220 G HN 0.451 nan 8.290 nan 0.000 0.551 221 L N 0.113 121.444 121.223 0.179 0.000 2.042 221 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 221 L C 2.888 179.772 176.870 0.023 0.000 1.076 221 L CA 0.823 55.782 54.840 0.197 0.000 0.749 221 L CB -0.391 41.845 42.059 0.295 0.000 0.893 221 L HN 0.233 nan 8.230 nan 0.000 0.432 222 I N -0.655 119.893 120.570 -0.036 0.000 2.202 222 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 222 I C 2.481 178.468 176.117 -0.217 0.000 1.091 222 I CA 1.077 62.306 61.300 -0.118 0.000 1.368 222 I CB -0.214 37.690 38.000 -0.160 0.000 1.058 222 I HN 0.222 nan 8.210 nan 0.000 0.410 223 L N 0.789 121.811 121.223 -0.334 0.000 2.056 223 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 223 L C 2.183 178.822 176.870 -0.385 0.000 1.078 223 L CA 1.789 56.387 54.840 -0.404 0.000 0.749 223 L CB -0.392 41.385 42.059 -0.471 0.000 0.901 223 L HN 0.123 nan 8.230 nan 0.000 0.433 224 L N -0.190 120.791 121.223 -0.403 0.000 2.376 224 L HA -0.070 4.270 4.340 -0.001 0.000 0.219 224 L C 2.477 179.237 176.870 -0.184 0.000 1.133 224 L CA 0.987 55.538 54.840 -0.482 0.000 0.816 224 L CB -0.507 41.163 42.059 -0.649 0.000 0.933 224 L HN 0.417 nan 8.230 nan 0.000 0.449 225 R N -0.218 120.232 120.500 -0.085 0.000 2.300 225 R HA 0.099 4.438 4.340 -0.001 0.000 0.199 225 R C 1.102 177.414 176.300 0.020 0.000 0.920 225 R CA 0.200 56.315 56.100 0.026 0.000 1.046 225 R CB -0.210 30.123 30.300 0.055 0.000 0.984 225 R HN 0.231 nan 8.270 nan 0.000 0.493 226 S N 1.474 117.147 115.700 -0.044 0.000 2.614 226 S HA 0.146 4.615 4.470 -0.001 0.000 0.265 226 S C 0.826 175.469 174.600 0.071 0.000 1.303 226 S CA -0.941 57.239 58.200 -0.034 0.000 1.000 226 S CB 1.199 64.329 63.200 -0.117 0.000 0.935 226 S HN 0.480 nan 8.310 nan 0.000 0.551 227 R N 0.331 120.869 120.500 0.064 0.000 2.359 227 R HA 0.326 4.665 4.340 -0.001 0.000 0.231 227 R C 1.245 177.667 176.300 0.203 0.000 0.913 227 R CA 0.464 56.652 56.100 0.147 0.000 1.075 227 R CB -0.635 29.612 30.300 -0.088 0.000 1.087 227 R HN 0.665 nan 8.270 nan 0.000 0.515 228 A N 2.070 124.921 122.820 0.053 0.000 2.208 228 A HA 0.073 4.393 4.320 -0.001 0.000 0.209 228 A C 1.983 179.513 177.584 -0.089 0.000 1.161 228 A CA 0.191 52.216 52.037 -0.020 0.000 0.782 228 A CB -0.417 18.523 19.000 -0.100 0.000 0.816 228 A HN 0.505 nan 8.150 nan 0.000 0.477 229 I N -5.127 115.369 120.570 -0.123 0.000 3.578 229 I HA 0.269 4.438 4.170 -0.001 0.000 0.295 229 I C -0.272 175.840 176.117 -0.009 0.000 1.280 229 I CA -0.278 60.843 61.300 -0.298 0.000 1.347 229 I CB -0.159 37.548 38.000 -0.488 0.000 1.051 229 I HN 0.016 nan 8.210 nan 0.000 0.460 230 F N 2.945 122.928 119.950 0.055 0.000 2.427 230 F HA 0.593 5.120 4.527 -0.000 0.000 0.352 230 F C 1.541 177.391 175.800 0.082 0.000 1.100 230 F CA -0.398 57.651 58.000 0.082 0.000 1.191 230 F CB 0.651 39.677 39.000 0.044 0.000 1.128 230 F HN -0.051 nan 8.300 nan 0.000 0.533 231 G N 0.000 108.923 108.800 0.206 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.182 45.100 0.136 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925