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 2e31_1_A DATA FIRST_RESID 47 DATA SEQUENCE AVEYLAELPE PLLLRVLAEL PATELVQACR LVCLRWKELV DGAPLWLLKC DATA SEQUENCE QQEGLVPXXX XXEERDHWQQ FYFLSKRRRN LLRNPCGEED LEGWSDVEHG DATA SEQUENCE GDGWKVEELP GDNGVEFTQD DSVKKYFASS FEWCRKAQVI DLQAEGYWEE DATA SEQUENCE LLDTTQPAIV VKDWYSGRTD AGSLYELTVR LLSENEDVLA EFATGQVAVP DATA SEQUENCE EDGSWMEISH TFIDYGPGVR FVRFEHGGQD SVYWKGWFGA RVTNSSVWVE DATA SEQUENCE P 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 47 A HA 0.000 nan 4.320 nan 0.000 0.244 47 A C 0.000 177.504 177.584 -0.133 0.000 1.274 47 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 47 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 48 V N 2.692 122.511 119.914 -0.159 0.000 2.364 48 V HA 0.527 4.647 4.120 -0.001 0.000 0.272 48 V C -0.291 175.604 176.094 -0.331 0.000 1.036 48 V CA 0.180 62.292 62.300 -0.313 0.000 0.880 48 V CB 1.123 32.791 31.823 -0.258 0.000 0.991 48 V HN 0.834 nan 8.190 nan 0.000 0.460 49 E N 5.321 125.252 120.200 -0.449 0.000 2.373 49 E HA 0.314 4.663 4.350 -0.001 0.000 0.251 49 E C -1.108 175.323 176.600 -0.283 0.000 0.923 49 E CA -0.357 55.886 56.400 -0.262 0.000 0.798 49 E CB 1.400 31.014 29.700 -0.145 0.000 1.303 49 E HN 0.611 nan 8.360 nan 0.000 0.412 50 Y N 0.999 121.307 120.300 0.014 0.000 2.435 50 Y HA 0.151 4.701 4.550 -0.001 0.000 0.251 50 Y C 0.836 176.754 175.900 0.031 0.000 1.077 50 Y CA -0.161 57.950 58.100 0.018 0.000 1.243 50 Y CB 0.234 38.702 38.460 0.013 0.000 1.107 50 Y HN 0.332 nan 8.280 nan 0.000 0.496 51 L N 1.127 122.494 121.223 0.240 0.000 2.565 51 L HA 0.253 4.592 4.340 -0.001 0.000 0.275 51 L C 0.638 177.609 176.870 0.168 0.000 1.137 51 L CA 1.017 55.956 54.840 0.166 0.000 0.915 51 L CB -0.891 41.255 42.059 0.144 0.000 1.232 51 L HN 0.699 nan 8.230 nan 0.000 0.473 52 A N 3.125 126.046 122.820 0.169 0.000 3.564 52 A HA -0.093 4.226 4.320 -0.001 0.000 0.196 52 A C 1.287 178.944 177.584 0.122 0.000 1.294 52 A CA -0.123 52.017 52.037 0.173 0.000 1.188 52 A CB -0.792 18.260 19.000 0.086 0.000 0.809 52 A HN 0.505 nan 8.150 nan 0.000 0.393 53 E N 0.218 120.467 120.200 0.080 0.000 2.512 53 E HA 0.168 4.517 4.350 -0.001 0.000 0.195 53 E C -0.008 176.630 176.600 0.063 0.000 1.083 53 E CA -0.222 56.213 56.400 0.058 0.000 0.873 53 E CB -0.017 29.704 29.700 0.035 0.000 0.897 53 E HN 0.455 nan 8.360 nan 0.000 0.514 54 L N 2.123 123.392 121.223 0.076 0.000 2.499 54 L HA 0.073 4.413 4.340 -0.001 0.000 0.273 54 L C -2.190 174.697 176.870 0.027 0.000 1.195 54 L CA -1.587 53.284 54.840 0.051 0.000 0.882 54 L CB 0.158 42.247 42.059 0.050 0.000 1.133 54 L HN -0.151 nan 8.230 nan 0.000 0.483 55 P HA -0.002 nan 4.420 nan 0.000 0.267 55 P C 0.437 177.724 177.300 -0.022 0.000 1.200 55 P CA -0.046 63.052 63.100 -0.003 0.000 0.772 55 P CB 0.468 32.163 31.700 -0.008 0.000 0.855 56 E N 3.359 123.543 120.200 -0.026 0.000 2.070 56 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 56 E C -0.806 175.746 176.600 -0.079 0.000 1.004 56 E CA 1.829 58.199 56.400 -0.051 0.000 0.805 56 E CB -1.230 28.446 29.700 -0.041 0.000 0.744 56 E HN 0.418 nan 8.360 nan 0.000 0.451 57 P HA -0.145 nan 4.420 nan 0.000 0.218 57 P C 1.192 178.437 177.300 -0.092 0.000 1.148 57 P CA 1.138 64.189 63.100 -0.082 0.000 0.822 57 P CB -0.022 31.640 31.700 -0.064 0.000 0.784 58 L N -1.832 119.346 121.223 -0.075 0.000 2.131 58 L HA -0.087 4.252 4.340 -0.001 0.000 0.206 58 L C 2.290 179.100 176.870 -0.101 0.000 1.087 58 L CA 0.689 55.484 54.840 -0.076 0.000 0.767 58 L CB -0.918 41.112 42.059 -0.048 0.000 0.917 58 L HN -0.011 nan 8.230 nan 0.000 0.441 59 L N -0.211 120.945 121.223 -0.112 0.000 2.083 59 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 59 L C 2.297 179.013 176.870 -0.256 0.000 1.083 59 L CA 1.583 56.318 54.840 -0.174 0.000 0.752 59 L CB -0.413 41.545 42.059 -0.168 0.000 0.899 59 L HN 0.054 nan 8.230 nan 0.000 0.433 60 L N -0.320 120.768 121.223 -0.224 0.000 2.012 60 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 60 L C 2.753 179.478 176.870 -0.241 0.000 1.073 60 L CA 1.731 56.419 54.840 -0.252 0.000 0.748 60 L CB -0.920 41.016 42.059 -0.205 0.000 0.891 60 L HN 0.290 nan 8.230 nan 0.000 0.431 61 R N -1.326 119.064 120.500 -0.183 0.000 2.081 61 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 61 R C 2.150 178.351 176.300 -0.165 0.000 1.131 61 R CA 1.383 57.388 56.100 -0.158 0.000 0.960 61 R CB -0.660 29.571 30.300 -0.115 0.000 0.856 61 R HN 0.251 nan 8.270 nan 0.000 0.436 62 V N 1.834 121.645 119.914 -0.170 0.000 2.261 62 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 62 V C 2.425 178.384 176.094 -0.225 0.000 1.047 62 V CA 1.718 63.918 62.300 -0.168 0.000 1.015 62 V CB -0.474 31.257 31.823 -0.153 0.000 0.642 62 V HN 0.263 nan 8.190 nan 0.000 0.446 63 L N 0.193 121.225 121.223 -0.319 0.000 2.046 63 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 63 L C 2.741 179.398 176.870 -0.354 0.000 1.077 63 L CA 1.506 56.114 54.840 -0.386 0.000 0.747 63 L CB -0.900 40.849 42.059 -0.516 0.000 0.896 63 L HN 0.367 nan 8.230 nan 0.000 0.432 64 A N -0.335 122.281 122.820 -0.339 0.000 2.032 64 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 64 A C 2.085 179.527 177.584 -0.237 0.000 1.165 64 A CA 1.608 53.449 52.037 -0.326 0.000 0.645 64 A CB -0.383 18.455 19.000 -0.270 0.000 0.807 64 A HN 0.300 nan 8.150 nan 0.000 0.453 65 E N -0.534 119.555 120.200 -0.186 0.000 2.338 65 E HA 0.051 4.401 4.350 -0.001 0.000 0.197 65 E C 0.385 176.918 176.600 -0.113 0.000 1.007 65 E CA 0.264 56.588 56.400 -0.126 0.000 0.849 65 E CB -0.268 29.371 29.700 -0.102 0.000 0.774 65 E HN 0.662 nan 8.360 nan 0.000 0.506 66 L N 1.055 122.188 121.223 -0.150 0.000 2.379 66 L HA 0.313 4.653 4.340 -0.001 0.000 0.269 66 L C -2.103 174.706 176.870 -0.102 0.000 1.084 66 L CA -2.287 52.487 54.840 -0.110 0.000 0.802 66 L CB 0.691 42.681 42.059 -0.115 0.000 1.175 66 L HN -0.180 nan 8.230 nan 0.000 0.448 67 P HA 0.059 nan 4.420 nan 0.000 0.271 67 P C 0.198 177.521 177.300 0.038 0.000 1.226 67 P CA -0.145 62.963 63.100 0.012 0.000 0.765 67 P CB 1.140 32.867 31.700 0.044 0.000 0.835 68 A N 3.803 126.653 122.820 0.051 0.000 1.954 68 A HA -0.295 4.024 4.320 -0.001 0.000 0.222 68 A C 2.218 180.040 177.584 0.397 0.000 1.199 68 A CA 2.768 54.921 52.037 0.193 0.000 0.657 68 A CB -2.027 16.963 19.000 -0.017 0.000 0.823 68 A HN 0.494 nan 8.150 nan 0.000 0.463 69 T N -0.801 113.946 114.554 0.321 0.000 2.720 69 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 69 T C 1.821 176.621 174.700 0.167 0.000 1.037 69 T CA 1.890 64.149 62.100 0.265 0.000 1.144 69 T CB -0.244 68.737 68.868 0.189 0.000 0.864 69 T HN 0.718 nan 8.240 nan 0.000 0.444 70 E N 0.260 120.534 120.200 0.123 0.000 2.072 70 E HA 0.028 4.377 4.350 -0.001 0.000 0.190 70 E C 2.326 178.986 176.600 0.101 0.000 0.982 70 E CA 0.539 56.992 56.400 0.089 0.000 0.803 70 E CB -0.177 29.558 29.700 0.059 0.000 0.755 70 E HN 0.384 nan 8.360 nan 0.000 0.453 71 L N 0.610 121.888 121.223 0.092 0.000 1.978 71 L HA -0.269 4.071 4.340 -0.001 0.000 0.218 71 L C 2.496 179.481 176.870 0.191 0.000 1.075 71 L CA 1.213 56.102 54.840 0.080 0.000 0.767 71 L CB -0.633 41.391 42.059 -0.058 0.000 0.890 71 L HN 0.093 nan 8.230 nan 0.000 0.434 72 V N -0.887 119.196 119.914 0.282 0.000 2.427 72 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 72 V C 2.300 178.459 176.094 0.109 0.000 1.051 72 V CA 2.017 64.449 62.300 0.219 0.000 1.048 72 V CB -0.285 31.640 31.823 0.168 0.000 0.666 72 V HN 0.532 nan 8.190 nan 0.000 0.456 73 Q N -1.189 118.666 119.800 0.091 0.000 2.287 73 Q HA 0.073 4.412 4.340 -0.001 0.000 0.201 73 Q C 2.072 178.110 176.000 0.063 0.000 0.946 73 Q CA 1.136 56.970 55.803 0.052 0.000 0.868 73 Q CB 0.085 28.843 28.738 0.033 0.000 0.967 73 Q HN 0.566 nan 8.270 nan 0.000 0.516 74 A N -0.357 122.512 122.820 0.081 0.000 1.909 74 A HA -0.006 4.313 4.320 -0.001 0.000 0.209 74 A C 2.240 179.902 177.584 0.129 0.000 1.247 74 A CA 0.605 52.692 52.037 0.084 0.000 0.660 74 A CB -0.824 18.222 19.000 0.077 0.000 0.910 74 A HN 0.551 nan 8.150 nan 0.000 0.465 75 C N -0.572 118.835 119.300 0.180 0.000 2.413 75 C HA -0.087 4.373 4.460 -0.001 0.000 0.276 75 C C 2.735 177.922 174.990 0.327 0.000 1.248 75 C CA 1.301 60.511 59.018 0.319 0.000 1.742 75 C CB -1.331 26.542 27.740 0.221 0.000 2.017 75 C HN 0.641 nan 8.230 nan 0.000 0.481 76 R N 0.244 120.871 120.500 0.213 0.000 2.139 76 R HA -0.111 4.228 4.340 -0.001 0.000 0.243 76 R C 1.684 178.070 176.300 0.143 0.000 1.145 76 R CA 1.236 57.446 56.100 0.184 0.000 0.976 76 R CB -0.231 30.155 30.300 0.144 0.000 0.866 76 R HN 0.547 nan 8.270 nan 0.000 0.449 77 L N -0.039 121.247 121.223 0.106 0.000 2.592 77 L HA 0.002 4.341 4.340 -0.001 0.000 0.227 77 L C 1.706 178.577 176.870 0.001 0.000 1.127 77 L CA -0.222 54.647 54.840 0.049 0.000 0.884 77 L CB 0.431 42.509 42.059 0.032 0.000 1.065 77 L HN 0.053 nan 8.230 nan 0.000 0.457 78 V N -0.227 119.681 119.914 -0.011 0.000 2.244 78 V HA -0.176 3.943 4.120 -0.001 0.000 0.244 78 V C 0.971 176.918 176.094 -0.245 0.000 1.042 78 V CA 1.349 63.527 62.300 -0.203 0.000 1.006 78 V CB -0.107 31.421 31.823 -0.492 0.000 0.641 78 V HN 0.719 nan 8.190 nan 0.000 0.446 79 C N -3.341 115.838 119.300 -0.202 0.000 3.321 79 C HA 0.506 4.965 4.460 -0.001 0.000 0.329 79 C C 1.075 176.066 174.990 0.001 0.000 1.394 79 C CA -1.019 57.913 59.018 -0.144 0.000 1.291 79 C CB 0.725 28.306 27.740 -0.264 0.000 1.606 79 C HN 0.321 nan 8.230 nan 0.000 0.463 80 L N 0.752 121.983 121.223 0.013 0.000 2.127 80 L HA -0.101 4.239 4.340 -0.001 0.000 0.211 80 L C 3.049 179.983 176.870 0.107 0.000 1.089 80 L CA 1.933 56.807 54.840 0.057 0.000 0.757 80 L CB -0.522 41.557 42.059 0.034 0.000 0.899 80 L HN 0.912 nan 8.230 nan 0.000 0.434 81 R N -0.517 120.065 120.500 0.136 0.000 2.075 81 R HA -0.202 4.138 4.340 -0.001 0.000 0.232 81 R C 2.167 178.649 176.300 0.304 0.000 1.126 81 R CA 1.742 57.965 56.100 0.204 0.000 0.963 81 R CB -0.237 30.207 30.300 0.239 0.000 0.858 81 R HN 0.274 nan 8.270 nan 0.000 0.435 82 W N 1.326 122.627 121.300 0.002 0.000 2.409 82 W HA -0.038 4.622 4.660 -0.001 0.000 0.299 82 W C 2.276 178.807 176.519 0.020 0.000 1.203 82 W CA 1.112 58.458 57.345 0.001 0.000 1.298 82 W CB -0.670 28.787 29.460 -0.005 0.000 1.127 82 W HN 0.148 nan 8.180 nan 0.000 0.528 83 K N 1.070 121.627 120.400 0.262 0.000 2.074 83 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 83 K C 1.956 178.644 176.600 0.148 0.000 1.048 83 K CA 2.210 58.601 56.287 0.174 0.000 0.926 83 K CB -0.448 32.127 32.500 0.125 0.000 0.713 83 K HN 0.187 nan 8.250 nan 0.000 0.444 84 E N 0.326 120.605 120.200 0.131 0.000 2.106 84 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 84 E C 2.010 178.670 176.600 0.099 0.000 0.984 84 E CA 1.022 57.485 56.400 0.105 0.000 0.806 84 E CB -0.039 29.711 29.700 0.085 0.000 0.750 84 E HN 0.409 nan 8.360 nan 0.000 0.458 85 L N 0.290 121.557 121.223 0.073 0.000 2.027 85 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 85 L C 2.553 179.448 176.870 0.042 0.000 1.074 85 L CA 0.725 55.569 54.840 0.007 0.000 0.745 85 L CB -0.381 41.613 42.059 -0.108 0.000 0.898 85 L HN 0.092 nan 8.230 nan 0.000 0.433 86 V N -0.271 119.696 119.914 0.088 0.000 2.490 86 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 86 V C 1.532 177.905 176.094 0.466 0.000 1.061 86 V CA 1.708 64.141 62.300 0.223 0.000 1.064 86 V CB -0.539 31.412 31.823 0.213 0.000 0.670 86 V HN 0.418 nan 8.190 nan 0.000 0.461 87 D N 0.261 120.843 120.400 0.303 0.000 2.349 87 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 87 D C 0.930 177.401 176.300 0.285 0.000 1.029 87 D CA 0.620 54.793 54.000 0.288 0.000 0.879 87 D CB -0.001 40.904 40.800 0.175 0.000 0.906 87 D HN 0.491 nan 8.370 nan 0.000 0.528 88 G N -0.573 108.405 108.800 0.298 0.000 2.511 88 G HA2 0.465 4.425 3.960 -0.001 0.000 0.316 88 G HA3 0.465 4.425 3.960 -0.001 0.000 0.316 88 G C 0.894 176.015 174.900 0.369 0.000 1.210 88 G CA -0.015 45.230 45.100 0.243 0.000 0.969 88 G HN 0.069 nan 8.290 nan 0.000 0.492 89 A N 0.146 123.135 122.820 0.281 0.000 1.898 89 A HA 0.165 4.485 4.320 -0.001 0.000 0.214 89 A C 0.334 177.987 177.584 0.115 0.000 1.183 89 A CA 1.555 53.788 52.037 0.327 0.000 0.622 89 A CB -0.884 18.309 19.000 0.322 0.000 0.824 89 A HN 0.462 nan 8.150 nan 0.000 0.444 90 P HA -0.153 nan 4.420 nan 0.000 0.216 90 P C 1.768 178.965 177.300 -0.171 0.000 1.153 90 P CA 0.612 63.641 63.100 -0.119 0.000 0.848 90 P CB -0.123 31.520 31.700 -0.094 0.000 0.787 91 L N -1.845 119.264 121.223 -0.191 0.000 2.013 91 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 91 L C 2.016 178.613 176.870 -0.456 0.000 1.073 91 L CA 2.137 56.731 54.840 -0.411 0.000 0.753 91 L CB -0.599 41.080 42.059 -0.634 0.000 0.890 91 L HN 0.054 nan 8.230 nan 0.000 0.432 92 W N -0.931 120.312 121.300 -0.095 0.000 2.494 92 W HA -0.094 4.565 4.660 -0.002 0.000 0.286 92 W C 2.338 178.806 176.519 -0.085 0.000 1.218 92 W CA -0.090 57.220 57.345 -0.059 0.000 1.313 92 W CB -0.334 29.212 29.460 0.142 0.000 1.105 92 W HN 0.055 nan 8.180 nan 0.000 0.561 93 L N 0.838 121.984 121.223 -0.129 0.000 2.081 93 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 93 L C 2.151 178.821 176.870 -0.333 0.000 1.080 93 L CA 1.764 56.219 54.840 -0.640 0.000 0.754 93 L CB -0.826 40.627 42.059 -1.010 0.000 0.893 93 L HN 0.137 nan 8.230 nan 0.000 0.433 94 L N 0.407 121.483 121.223 -0.245 0.000 2.056 94 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 94 L C 2.547 179.335 176.870 -0.136 0.000 1.078 94 L CA 1.790 56.514 54.840 -0.194 0.000 0.749 94 L CB -0.560 41.372 42.059 -0.212 0.000 0.901 94 L HN 0.129 nan 8.230 nan 0.000 0.433 95 K N -1.415 118.890 120.400 -0.159 0.000 2.147 95 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 95 K C 2.123 178.808 176.600 0.141 0.000 1.049 95 K CA 1.374 57.586 56.287 -0.125 0.000 0.936 95 K CB -0.402 31.836 32.500 -0.435 0.000 0.722 95 K HN 0.437 nan 8.250 nan 0.000 0.446 96 C N 1.635 121.081 119.300 0.242 0.000 2.462 96 C HA -0.110 4.349 4.460 -0.001 0.000 0.278 96 C C 2.858 177.978 174.990 0.217 0.000 1.253 96 C CA 0.977 60.231 59.018 0.393 0.000 1.713 96 C CB -0.823 27.236 27.740 0.531 0.000 2.049 96 C HN 0.571 nan 8.230 nan 0.000 0.477 97 Q N 0.516 120.362 119.800 0.078 0.000 2.167 97 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 97 Q C 1.812 177.834 176.000 0.036 0.000 0.970 97 Q CA 1.458 57.283 55.803 0.038 0.000 0.855 97 Q CB -0.610 28.108 28.738 -0.035 0.000 0.911 97 Q HN 0.692 nan 8.270 nan 0.000 0.438 98 Q N 0.847 120.661 119.800 0.023 0.000 2.135 98 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 98 Q C 0.808 176.836 176.000 0.048 0.000 0.981 98 Q CA 1.537 57.349 55.803 0.016 0.000 0.856 98 Q CB 0.171 28.901 28.738 -0.012 0.000 0.902 98 Q HN 0.552 nan 8.270 nan 0.000 0.425 99 E N -1.399 118.859 120.200 0.098 0.000 2.451 99 E HA 0.143 4.493 4.350 -0.001 0.000 0.194 99 E C 0.443 177.090 176.600 0.079 0.000 1.027 99 E CA 0.204 56.661 56.400 0.095 0.000 0.914 99 E CB 0.792 30.578 29.700 0.143 0.000 1.054 99 E HN 0.466 nan 8.360 nan 0.000 0.461 100 G N 1.180 110.029 108.800 0.083 0.000 2.168 100 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.263 100 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.263 100 G C 0.922 175.890 174.900 0.114 0.000 0.977 100 G CA 0.502 45.648 45.100 0.077 0.000 0.659 100 G HN 0.349 nan 8.290 nan 0.000 0.533 101 L N -0.117 121.210 121.223 0.173 0.000 2.217 101 L HA 0.090 4.429 4.340 -0.001 0.000 0.211 101 L C 1.715 178.814 176.870 0.382 0.000 1.107 101 L CA 0.251 55.248 54.840 0.261 0.000 0.783 101 L CB -0.354 41.896 42.059 0.318 0.000 0.919 101 L HN 0.156 nan 8.230 nan 0.000 0.442 102 V N 2.845 122.940 119.914 0.302 0.000 2.475 102 V HA 0.012 4.131 4.120 -0.001 0.000 0.292 102 V C -1.191 175.011 176.094 0.180 0.000 1.003 102 V CA -0.805 61.642 62.300 0.246 0.000 1.120 102 V CB -0.288 31.626 31.823 0.152 0.000 0.937 102 V HN 0.235 nan 8.190 nan 0.000 0.476 110 E N -0.219 120.173 120.200 0.319 0.000 2.389 110 E HA 0.739 5.088 4.350 -0.001 0.000 0.281 110 E C -1.242 175.423 176.600 0.110 0.000 1.111 110 E CA -0.778 55.775 56.400 0.255 0.000 0.869 110 E CB 1.292 31.052 29.700 0.101 0.000 1.259 110 E HN 0.223 nan 8.360 nan 0.000 0.434 111 R N 0.346 120.817 120.500 -0.049 0.000 2.725 111 R HA 0.190 4.529 4.340 -0.001 0.000 0.254 111 R C -0.476 175.716 176.300 -0.179 0.000 1.076 111 R CA -0.334 55.536 56.100 -0.383 0.000 0.940 111 R CB 1.064 30.621 30.300 -1.239 0.000 1.260 111 R HN 0.808 nan 8.270 nan 0.000 0.466 112 D N 1.463 121.779 120.400 -0.141 0.000 2.347 112 D HA -0.234 4.405 4.640 -0.001 0.000 0.208 112 D C 0.108 176.444 176.300 0.060 0.000 0.994 112 D CA 1.666 55.640 54.000 -0.043 0.000 0.924 112 D CB -0.006 40.772 40.800 -0.038 0.000 0.892 112 D HN 0.379 nan 8.370 nan 0.000 0.471 113 H N -2.766 116.244 119.070 -0.101 0.000 4.810 113 H HA -0.022 4.534 4.556 -0.001 0.000 0.678 113 H C -0.744 174.590 175.328 0.010 0.000 1.936 113 H CA -1.039 55.014 56.048 0.007 0.000 1.575 113 H CB -0.862 28.933 29.762 0.055 0.000 3.692 113 H HN -0.075 nan 8.280 nan 0.000 0.505 114 W N 3.171 124.692 121.300 0.368 0.000 2.402 114 W HA -0.081 4.578 4.660 -0.002 0.000 0.286 114 W C 2.589 179.243 176.519 0.224 0.000 1.221 114 W CA 1.392 58.921 57.345 0.307 0.000 1.257 114 W CB 0.189 29.835 29.460 0.310 0.000 1.120 114 W HN 0.673 nan 8.180 nan 0.000 0.551 115 Q N 0.622 120.443 119.800 0.037 0.000 2.050 115 Q HA -0.309 4.030 4.340 -0.001 0.000 0.202 115 Q C 2.273 178.132 176.000 -0.234 0.000 0.980 115 Q CA 2.007 57.346 55.803 -0.774 0.000 0.840 115 Q CB -0.419 27.445 28.738 -1.456 0.000 0.898 115 Q HN 0.375 nan 8.270 nan 0.000 0.424 116 Q N -0.571 119.061 119.800 -0.281 0.000 2.050 116 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 116 Q C 1.909 178.026 176.000 0.194 0.000 0.980 116 Q CA 1.555 57.388 55.803 0.049 0.000 0.840 116 Q CB -0.276 28.458 28.738 -0.007 0.000 0.898 116 Q HN 0.515 nan 8.270 nan 0.000 0.424 117 F N 0.097 120.086 119.950 0.064 0.000 2.120 117 F HA -0.319 4.206 4.527 -0.002 0.000 0.300 117 F C 2.052 177.952 175.800 0.167 0.000 1.095 117 F CA 1.986 60.035 58.000 0.082 0.000 1.249 117 F CB -0.417 38.588 39.000 0.008 0.000 0.995 117 F HN 0.242 nan 8.300 nan 0.000 0.480 118 Y N -0.207 120.192 120.300 0.165 0.000 2.114 118 Y HA -0.261 4.288 4.550 -0.002 0.000 0.284 118 Y C 2.103 177.938 175.900 -0.109 0.000 1.143 118 Y CA 2.114 60.234 58.100 0.033 0.000 1.135 118 Y CB -0.917 37.612 38.460 0.115 0.000 0.980 118 Y HN 0.090 nan 8.280 nan 0.000 0.499 119 F N -0.126 119.883 119.950 0.098 0.000 2.075 119 F HA -0.273 4.254 4.527 -0.001 0.000 0.297 119 F C 2.321 178.088 175.800 -0.055 0.000 1.113 119 F CA 1.652 59.679 58.000 0.044 0.000 1.218 119 F CB -0.806 38.314 39.000 0.199 0.000 0.984 119 F HN 0.013 nan 8.300 nan 0.000 0.472 120 L N -0.850 120.471 121.223 0.163 0.000 2.043 120 L HA -0.300 4.039 4.340 -0.001 0.000 0.212 120 L C 2.499 179.296 176.870 -0.123 0.000 1.075 120 L CA 1.502 56.377 54.840 0.058 0.000 0.752 120 L CB -0.873 41.192 42.059 0.010 0.000 0.891 120 L HN 0.101 nan 8.230 nan 0.000 0.432 121 S N -0.672 114.816 115.700 -0.355 0.000 2.355 121 S HA -0.125 4.344 4.470 -0.001 0.000 0.222 121 S C 1.964 176.375 174.600 -0.316 0.000 1.031 121 S CA 1.013 58.952 58.200 -0.435 0.000 0.993 121 S CB -0.069 62.740 63.200 -0.652 0.000 0.859 121 S HN 0.284 nan 8.310 nan 0.000 0.453 122 K N 1.080 121.256 120.400 -0.374 0.000 2.148 122 K HA 0.099 4.418 4.320 -0.001 0.000 0.204 122 K C 1.929 178.434 176.600 -0.158 0.000 1.050 122 K CA 0.959 57.061 56.287 -0.309 0.000 0.942 122 K CB -0.208 32.037 32.500 -0.425 0.000 0.724 122 K HN 0.139 nan 8.250 nan 0.000 0.446 123 R N 0.579 121.021 120.500 -0.096 0.000 2.310 123 R HA 0.072 4.412 4.340 -0.001 0.000 0.202 123 R C 0.662 176.981 176.300 0.031 0.000 0.933 123 R CA -0.060 56.018 56.100 -0.037 0.000 1.054 123 R CB 0.138 30.395 30.300 -0.073 0.000 0.985 123 R HN 0.008 nan 8.270 nan 0.000 0.489 124 R N 2.212 122.701 120.500 -0.018 0.000 2.399 124 R HA 0.028 4.368 4.340 -0.001 0.000 0.324 124 R C -0.671 175.578 176.300 -0.084 0.000 1.030 124 R CA 0.342 56.422 56.100 -0.034 0.000 0.984 124 R CB 0.142 30.348 30.300 -0.157 0.000 0.961 124 R HN 0.136 nan 8.270 nan 0.000 0.433 125 R N 1.936 122.440 120.500 0.007 0.000 2.692 125 R HA 0.188 4.527 4.340 -0.001 0.000 0.269 125 R C -1.395 174.994 176.300 0.149 0.000 1.030 125 R CA -1.096 55.005 56.100 0.002 0.000 0.882 125 R CB 0.320 30.625 30.300 0.009 0.000 1.250 125 R HN 0.335 nan 8.270 nan 0.000 0.465 126 N N 1.363 120.163 118.700 0.167 0.000 2.468 126 N HA 0.070 4.809 4.740 -0.001 0.000 0.265 126 N C 0.331 175.910 175.510 0.115 0.000 1.199 126 N CA -0.160 53.041 53.050 0.253 0.000 0.928 126 N CB 0.678 39.293 38.487 0.215 0.000 1.059 126 N HN 0.707 nan 8.380 nan 0.000 0.467 127 L N 2.837 124.110 121.223 0.084 0.000 2.567 127 L HA 0.197 4.536 4.340 -0.001 0.000 0.225 127 L C 0.499 177.316 176.870 -0.090 0.000 1.119 127 L CA 0.016 54.865 54.840 0.015 0.000 0.871 127 L CB -0.105 41.977 42.059 0.039 0.000 1.036 127 L HN 0.377 nan 8.230 nan 0.000 0.459 128 L N 0.916 122.049 121.223 -0.151 0.000 2.367 128 L HA 0.184 4.523 4.340 -0.001 0.000 0.275 128 L C 0.527 177.237 176.870 -0.266 0.000 1.129 128 L CA -0.202 54.449 54.840 -0.314 0.000 0.839 128 L CB 0.508 42.300 42.059 -0.444 0.000 1.133 128 L HN 0.118 nan 8.230 nan 0.000 0.453 129 R N 2.500 122.779 120.500 -0.367 0.000 2.594 129 R HA 0.000 4.340 4.340 -0.001 0.000 0.272 129 R C 0.667 176.817 176.300 -0.251 0.000 1.074 129 R CA -0.034 55.899 56.100 -0.279 0.000 1.105 129 R CB 0.085 30.205 30.300 -0.300 0.000 1.008 129 R HN 0.715 nan 8.270 nan 0.000 0.472 130 N N 2.340 121.024 118.700 -0.026 0.000 2.669 130 N HA -0.124 4.615 4.740 -0.001 0.000 0.266 130 N C -1.817 173.973 175.510 0.467 0.000 1.024 130 N CA -0.508 52.652 53.050 0.183 0.000 0.766 130 N CB 0.199 38.829 38.487 0.239 0.000 0.898 130 N HN 0.364 nan 8.380 nan 0.000 0.548 131 P HA 0.130 nan 4.420 nan 0.000 0.241 131 P C 0.461 178.071 177.300 0.517 0.000 1.191 131 P CA 0.505 63.891 63.100 0.477 0.000 0.771 131 P CB 0.260 32.093 31.700 0.223 0.000 0.929 132 C N -3.163 116.324 119.300 0.311 0.000 3.757 132 C HA 0.602 5.061 4.460 -0.001 0.000 0.358 132 C C 1.682 176.398 174.990 -0.457 0.000 1.484 132 C CA 0.349 59.367 59.018 0.000 0.000 1.862 132 C CB -0.338 27.335 27.740 -0.111 0.000 2.654 132 C HN 0.369 nan 8.230 nan 0.000 0.699 133 G N 1.180 109.753 108.800 -0.379 0.000 2.168 133 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.197 133 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.197 133 G C 0.640 175.389 174.900 -0.251 0.000 0.997 133 G CA 0.411 45.123 45.100 -0.648 0.000 0.658 133 G HN 0.375 nan 8.290 nan 0.000 0.513 134 E N 0.540 120.665 120.200 -0.125 0.000 2.118 134 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 134 E C 1.377 177.957 176.600 -0.033 0.000 0.992 134 E CA 1.400 57.751 56.400 -0.081 0.000 0.804 134 E CB 0.090 29.758 29.700 -0.054 0.000 0.741 134 E HN 0.742 nan 8.360 nan 0.000 0.458 135 E N 0.258 120.473 120.200 0.025 0.000 2.849 135 E HA 0.079 4.428 4.350 -0.001 0.000 0.257 135 E C 0.852 177.493 176.600 0.069 0.000 1.306 135 E CA -0.232 56.199 56.400 0.051 0.000 1.058 135 E CB 0.517 30.265 29.700 0.080 0.000 1.249 135 E HN -0.103 nan 8.360 nan 0.000 0.638 136 D N -0.481 119.978 120.400 0.100 0.000 2.397 136 D HA 0.106 4.745 4.640 -0.001 0.000 0.262 136 D C 1.172 177.624 176.300 0.253 0.000 1.323 136 D CA 0.449 54.513 54.000 0.107 0.000 0.999 136 D CB 0.044 40.887 40.800 0.072 0.000 0.971 136 D HN 0.117 nan 8.370 nan 0.000 0.338 137 L N 0.855 122.230 121.223 0.253 0.000 2.791 137 L HA 0.200 4.539 4.340 -0.001 0.000 0.239 137 L C 0.482 177.557 176.870 0.341 0.000 1.203 137 L CA -0.079 54.940 54.840 0.298 0.000 1.002 137 L CB 0.446 42.635 42.059 0.217 0.000 1.295 137 L HN -0.020 nan 8.230 nan 0.000 0.504 138 E N 0.074 120.444 120.200 0.283 0.000 2.344 138 E HA 0.269 4.618 4.350 -0.001 0.000 0.270 138 E C 1.095 177.779 176.600 0.141 0.000 1.021 138 E CA 0.821 57.330 56.400 0.181 0.000 0.887 138 E CB 0.657 30.427 29.700 0.116 0.000 0.997 138 E HN 0.309 nan 8.360 nan 0.000 0.429 139 G N 3.505 112.319 108.800 0.024 0.000 2.217 139 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.246 139 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.246 139 G C -0.502 174.221 174.900 -0.296 0.000 0.990 139 G CA -0.024 44.977 45.100 -0.166 0.000 0.627 139 G HN 0.534 nan 8.290 nan 0.000 0.522 140 W N 1.892 123.167 121.300 -0.042 0.000 2.438 140 W HA 0.680 5.339 4.660 -0.002 0.000 0.324 140 W C 0.713 177.204 176.519 -0.047 0.000 1.119 140 W CA 0.031 57.330 57.345 -0.078 0.000 1.221 140 W CB 1.688 31.043 29.460 -0.175 0.000 1.253 140 W HN 0.539 nan 8.180 nan 0.000 0.555 141 S N 0.319 116.129 115.700 0.183 0.000 2.709 141 S HA 0.418 4.887 4.470 -0.001 0.000 0.302 141 S C -0.393 174.270 174.600 0.106 0.000 1.127 141 S CA -0.810 57.452 58.200 0.103 0.000 0.905 141 S CB 1.631 64.856 63.200 0.041 0.000 1.151 141 S HN 0.607 nan 8.310 nan 0.000 0.510 142 D N -0.095 120.344 120.400 0.065 0.000 2.686 142 D HA -0.109 4.530 4.640 -0.001 0.000 0.235 142 D C -0.529 175.810 176.300 0.064 0.000 1.160 142 D CA 0.587 54.618 54.000 0.052 0.000 0.645 142 D CB -1.687 39.135 40.800 0.037 0.000 1.039 142 D HN 0.452 nan 8.370 nan 0.000 0.423 143 V N 0.775 120.722 119.914 0.055 0.000 2.439 143 V HA 0.033 4.153 4.120 -0.001 0.000 0.271 143 V C 1.002 177.076 176.094 -0.034 0.000 1.040 143 V CA 0.237 62.547 62.300 0.015 0.000 1.002 143 V CB 0.990 32.784 31.823 -0.047 0.000 1.000 143 V HN 0.047 nan 8.190 nan 0.000 0.477 144 E N 4.124 124.332 120.200 0.013 0.000 2.109 144 E HA 0.308 4.657 4.350 -0.001 0.000 0.278 144 E C -0.683 175.862 176.600 -0.091 0.000 0.954 144 E CA -0.607 55.784 56.400 -0.015 0.000 0.779 144 E CB 0.741 30.450 29.700 0.015 0.000 1.093 144 E HN 0.619 nan 8.360 nan 0.000 0.401 145 H N 2.411 121.520 119.070 0.065 0.000 2.914 145 H HA 0.190 4.745 4.556 -0.001 0.000 0.264 145 H C 0.342 175.606 175.328 -0.107 0.000 1.433 145 H CA -0.338 55.701 56.048 -0.014 0.000 1.342 145 H CB 0.405 30.209 29.762 0.070 0.000 1.582 145 H HN 0.577 nan 8.280 nan 0.000 0.525 146 G N 0.872 109.607 108.800 -0.109 0.000 2.444 146 G HA2 0.415 4.374 3.960 -0.001 0.000 0.268 146 G HA3 0.415 4.374 3.960 -0.001 0.000 0.268 146 G C 0.725 175.357 174.900 -0.447 0.000 1.203 146 G CA 0.277 45.254 45.100 -0.205 0.000 0.835 146 G HN 0.766 nan 8.290 nan 0.000 0.543 147 G N 1.855 110.249 108.800 -0.677 0.000 2.591 147 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.298 147 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.298 147 G C 0.749 175.222 174.900 -0.712 0.000 1.195 147 G CA 0.602 44.799 45.100 -1.504 0.000 0.989 147 G HN 0.626 nan 8.290 nan 0.000 0.551 148 D N 3.072 123.072 120.400 -0.667 0.000 2.349 148 D HA 0.405 5.044 4.640 -0.001 0.000 0.224 148 D C 1.530 177.870 176.300 0.066 0.000 1.029 148 D CA 1.993 55.845 54.000 -0.247 0.000 0.879 148 D CB -0.212 40.284 40.800 -0.506 0.000 0.906 148 D HN 1.677 nan 8.370 nan 0.000 0.528 149 G N 0.343 109.141 108.800 -0.003 0.000 2.760 149 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.246 149 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.246 149 G C -0.757 174.380 174.900 0.394 0.000 1.359 149 G CA -0.767 44.466 45.100 0.222 0.000 0.861 149 G HN 0.188 nan 8.290 nan 0.000 0.541 150 W N 0.490 122.117 121.300 0.545 0.000 2.181 150 W HA 0.557 5.216 4.660 -0.001 0.000 0.335 150 W C 0.875 177.503 176.519 0.180 0.000 1.310 150 W CA 0.422 57.981 57.345 0.357 0.000 1.226 150 W CB 0.750 30.400 29.460 0.316 0.000 1.155 150 W HN 0.612 nan 8.180 nan 0.000 0.565 151 K N 1.873 122.410 120.400 0.228 0.000 2.482 151 K HA 0.487 4.806 4.320 -0.001 0.000 0.251 151 K C -1.448 175.070 176.600 -0.136 0.000 0.936 151 K CA -0.734 55.420 56.287 -0.222 0.000 0.791 151 K CB 1.556 33.391 32.500 -1.109 0.000 1.213 151 K HN 0.258 nan 8.250 nan 0.000 0.428 152 V N 3.662 123.453 119.914 -0.204 0.000 2.530 152 V HA 0.266 4.385 4.120 -0.001 0.000 0.282 152 V C -0.202 175.619 176.094 -0.456 0.000 1.048 152 V CA -0.078 62.004 62.300 -0.364 0.000 0.997 152 V CB 1.114 32.709 31.823 -0.379 0.000 0.987 152 V HN 0.833 nan 8.190 nan 0.000 0.477 153 E N 2.542 122.326 120.200 -0.693 0.000 2.392 153 E HA 0.482 4.832 4.350 -0.001 0.000 0.269 153 E C -1.078 175.062 176.600 -0.768 0.000 0.924 153 E CA -0.899 55.075 56.400 -0.710 0.000 0.784 153 E CB 2.189 31.479 29.700 -0.684 0.000 1.292 153 E HN 0.661 nan 8.360 nan 0.000 0.447 154 E N 1.343 121.317 120.200 -0.376 0.000 2.266 154 E HA 0.289 4.639 4.350 -0.001 0.000 0.277 154 E C -0.413 176.220 176.600 0.055 0.000 1.018 154 E CA -0.418 55.880 56.400 -0.169 0.000 0.840 154 E CB 1.416 31.058 29.700 -0.097 0.000 1.082 154 E HN 0.292 nan 8.360 nan 0.000 0.395 155 L N 3.484 124.789 121.223 0.138 0.000 2.395 155 L HA 0.275 4.615 4.340 -0.001 0.000 0.269 155 L C -1.739 175.225 176.870 0.157 0.000 1.133 155 L CA -1.734 53.263 54.840 0.262 0.000 0.812 155 L CB 0.317 42.501 42.059 0.209 0.000 1.125 155 L HN 0.310 nan 8.230 nan 0.000 0.452 156 P HA 0.160 nan 4.420 nan 0.000 0.276 156 P C -0.136 177.323 177.300 0.264 0.000 1.244 156 P CA -0.393 62.849 63.100 0.237 0.000 0.801 156 P CB 0.699 32.502 31.700 0.171 0.000 1.006 157 G N 0.803 109.784 108.800 0.302 0.000 2.716 157 G HA2 0.006 3.965 3.960 -0.001 0.000 0.251 157 G HA3 0.006 3.965 3.960 -0.001 0.000 0.251 157 G C -0.292 174.714 174.900 0.177 0.000 1.224 157 G CA -0.263 45.022 45.100 0.307 0.000 0.891 157 G HN 0.508 nan 8.290 nan 0.000 0.561 158 D N -0.019 120.476 120.400 0.159 0.000 2.382 158 D HA 0.016 4.655 4.640 -0.001 0.000 0.259 158 D C 0.617 176.985 176.300 0.112 0.000 1.224 158 D CA 0.407 54.477 54.000 0.117 0.000 0.894 158 D CB -0.286 40.575 40.800 0.102 0.000 1.127 158 D HN 0.423 nan 8.370 nan 0.000 0.487 159 N N 1.607 120.367 118.700 0.101 0.000 2.758 159 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 159 N C -0.304 175.238 175.510 0.054 0.000 1.076 159 N CA 1.031 54.136 53.050 0.090 0.000 0.696 159 N CB -0.693 37.871 38.487 0.128 0.000 0.979 159 N HN 0.473 nan 8.380 nan 0.000 0.550 160 G N -1.250 107.577 108.800 0.045 0.000 2.690 160 G HA2 0.624 4.583 3.960 -0.001 0.000 0.293 160 G HA3 0.624 4.583 3.960 -0.001 0.000 0.293 160 G C -0.300 174.628 174.900 0.047 0.000 1.399 160 G CA -0.257 44.838 45.100 -0.007 0.000 0.890 160 G HN 0.553 nan 8.290 nan 0.000 0.485 161 V N -0.751 119.181 119.914 0.029 0.000 2.953 161 V HA 0.699 4.819 4.120 -0.001 0.000 0.304 161 V C 0.465 176.734 176.094 0.292 0.000 1.073 161 V CA -0.692 61.680 62.300 0.120 0.000 1.064 161 V CB 1.555 33.426 31.823 0.081 0.000 1.047 161 V HN 0.728 nan 8.190 nan 0.000 0.478 162 E N 1.712 122.045 120.200 0.222 0.000 2.422 162 E HA 0.192 4.541 4.350 -0.001 0.000 0.260 162 E C -0.798 175.932 176.600 0.217 0.000 1.108 162 E CA 0.004 56.529 56.400 0.207 0.000 0.943 162 E CB 0.429 30.191 29.700 0.103 0.000 0.961 162 E HN 0.665 nan 8.360 nan 0.000 0.443 163 F N 3.372 123.269 119.950 -0.088 0.000 2.423 163 F HA 0.150 4.676 4.527 -0.002 0.000 0.356 163 F C 1.073 176.709 175.800 -0.273 0.000 1.170 163 F CA -0.053 57.708 58.000 -0.398 0.000 1.163 163 F CB 0.255 38.851 39.000 -0.673 0.000 1.318 163 F HN 0.461 nan 8.300 nan 0.000 0.569 164 T N 1.775 116.035 114.554 -0.490 0.000 2.701 164 T HA -0.207 4.142 4.350 -0.001 0.000 0.263 164 T C 1.654 176.148 174.700 -0.343 0.000 1.040 164 T CA 1.097 63.016 62.100 -0.302 0.000 1.147 164 T CB -0.189 68.550 68.868 -0.215 0.000 0.865 164 T HN 0.453 nan 8.240 nan 0.000 0.426 165 Q N 1.096 120.502 119.800 -0.657 0.000 2.437 165 Q HA 0.044 4.383 4.340 -0.001 0.000 0.210 165 Q C -0.242 175.659 176.000 -0.165 0.000 0.972 165 Q CA 0.786 56.347 55.803 -0.403 0.000 0.903 165 Q CB 0.156 28.577 28.738 -0.528 0.000 0.967 165 Q HN 0.445 nan 8.270 nan 0.000 0.486 166 D N -1.102 119.261 120.400 -0.062 0.000 2.726 166 D HA 0.002 4.641 4.640 -0.001 0.000 0.203 166 D C -1.373 174.964 176.300 0.061 0.000 1.297 166 D CA -0.275 53.748 54.000 0.038 0.000 0.863 166 D CB 0.712 41.550 40.800 0.063 0.000 1.669 166 D HN 0.045 nan 8.370 nan 0.000 0.561 167 D N 0.924 121.328 120.400 0.007 0.000 2.388 167 D HA 0.055 4.695 4.640 -0.001 0.000 0.221 167 D C 1.196 177.476 176.300 -0.034 0.000 1.133 167 D CA 0.018 54.015 54.000 -0.005 0.000 0.831 167 D CB 0.282 41.079 40.800 -0.004 0.000 0.962 167 D HN 0.139 nan 8.370 nan 0.000 0.502 168 S N -0.812 114.859 115.700 -0.047 0.000 2.470 168 S HA 0.022 4.491 4.470 -0.001 0.000 0.225 168 S C 0.887 175.422 174.600 -0.110 0.000 1.006 168 S CA -0.328 57.834 58.200 -0.064 0.000 0.934 168 S CB -0.385 62.784 63.200 -0.051 0.000 0.778 168 S HN 0.083 nan 8.310 nan 0.000 0.517 169 V N 3.342 123.152 119.914 -0.174 0.000 2.421 169 V HA 0.217 4.336 4.120 -0.001 0.000 0.271 169 V C 0.796 176.742 176.094 -0.247 0.000 1.031 169 V CA 0.064 62.175 62.300 -0.315 0.000 1.032 169 V CB 0.610 32.010 31.823 -0.706 0.000 1.009 169 V HN 0.395 nan 8.190 nan 0.000 0.477 170 K N 3.420 123.705 120.400 -0.192 0.000 2.425 170 K HA 0.330 4.649 4.320 -0.001 0.000 0.201 170 K C 0.328 176.857 176.600 -0.119 0.000 1.128 170 K CA 0.167 56.380 56.287 -0.123 0.000 1.000 170 K CB 1.000 33.443 32.500 -0.096 0.000 0.961 170 K HN 0.499 nan 8.250 nan 0.000 0.555 171 K N 0.399 120.693 120.400 -0.178 0.000 2.395 171 K HA 0.448 4.768 4.320 -0.001 0.000 0.245 171 K C -1.144 175.345 176.600 -0.185 0.000 1.017 171 K CA -0.983 55.161 56.287 -0.238 0.000 0.852 171 K CB 2.152 34.457 32.500 -0.326 0.000 1.311 171 K HN -0.138 nan 8.250 nan 0.000 0.452 172 Y N -2.041 118.126 120.300 -0.221 0.000 2.638 172 Y HA 0.567 5.116 4.550 -0.002 0.000 0.335 172 Y C -1.486 174.286 175.900 -0.214 0.000 1.155 172 Y CA -1.548 56.476 58.100 -0.126 0.000 1.046 172 Y CB 0.581 39.168 38.460 0.212 0.000 1.303 172 Y HN 0.318 nan 8.280 nan 0.000 0.460 173 F N 1.779 121.894 119.950 0.274 0.000 2.410 173 F HA 0.766 5.293 4.527 -0.001 0.000 0.349 173 F C 0.386 176.533 175.800 0.578 0.000 1.117 173 F CA -0.631 57.499 58.000 0.217 0.000 1.104 173 F CB 1.632 40.544 39.000 -0.146 0.000 1.122 173 F HN 0.776 nan 8.300 nan 0.000 0.483 174 A N 2.391 125.605 122.820 0.656 0.000 2.304 174 A HA 0.672 4.991 4.320 -0.001 0.000 0.323 174 A C -0.120 177.772 177.584 0.513 0.000 1.195 174 A CA -0.586 51.807 52.037 0.592 0.000 0.826 174 A CB 0.515 19.793 19.000 0.464 0.000 1.184 174 A HN 0.767 nan 8.150 nan 0.000 0.496 175 S N 1.829 117.688 115.700 0.264 0.000 2.693 175 S HA 0.719 5.188 4.470 -0.001 0.000 0.276 175 S C 0.562 175.178 174.600 0.025 0.000 1.192 175 S CA 0.051 58.189 58.200 -0.103 0.000 0.994 175 S CB 1.497 64.452 63.200 -0.409 0.000 1.012 175 S HN 0.845 nan 8.310 nan 0.000 0.550 176 S N -0.905 114.691 115.700 -0.172 0.000 2.869 176 S HA 0.545 5.015 4.470 -0.001 0.000 0.237 176 S C 0.470 174.908 174.600 -0.271 0.000 1.077 176 S CA -0.369 57.672 58.200 -0.264 0.000 1.140 176 S CB -0.326 62.551 63.200 -0.538 0.000 1.187 176 S HN 0.819 nan 8.310 nan 0.000 0.571 177 F N 0.077 119.857 119.950 -0.284 0.000 2.721 177 F HA 0.619 5.145 4.527 -0.001 0.000 0.301 177 F C 0.477 176.092 175.800 -0.307 0.000 1.096 177 F CA -0.463 57.327 58.000 -0.349 0.000 1.308 177 F CB 0.012 38.673 39.000 -0.565 0.000 1.086 177 F HN 0.082 nan 8.300 nan 0.000 0.587 178 E N 0.110 120.016 120.200 -0.490 0.000 2.281 178 E HA 0.145 4.494 4.350 -0.001 0.000 0.262 178 E C -1.353 175.081 176.600 -0.276 0.000 0.933 178 E CA -1.005 55.228 56.400 -0.278 0.000 0.809 178 E CB 0.999 30.581 29.700 -0.195 0.000 1.242 178 E HN 0.262 nan 8.360 nan 0.000 0.418 179 W N 0.829 122.021 121.300 -0.179 0.000 2.435 179 W HA -0.039 4.620 4.660 -0.002 0.000 0.337 179 W C 0.038 176.378 176.519 -0.298 0.000 1.300 179 W CA -0.168 57.051 57.345 -0.210 0.000 1.298 179 W CB 0.315 29.690 29.460 -0.141 0.000 1.217 179 W HN 0.133 nan 8.180 nan 0.000 0.565 180 C N 4.939 124.162 119.300 -0.129 0.000 2.322 180 C HA 0.629 5.088 4.460 -0.001 0.000 0.324 180 C C 0.154 175.021 174.990 -0.206 0.000 1.284 180 C CA -0.953 57.734 59.018 -0.551 0.000 1.606 180 C CB 0.491 27.327 27.740 -1.506 0.000 2.251 180 C HN 0.625 nan 8.230 nan 0.000 0.502 181 R N 2.259 122.867 120.500 0.180 0.000 2.837 181 R HA 0.806 5.145 4.340 -0.001 0.000 0.271 181 R C -1.212 175.371 176.300 0.472 0.000 0.993 181 R CA -0.848 55.472 56.100 0.367 0.000 0.931 181 R CB 2.312 32.663 30.300 0.085 0.000 1.206 181 R HN 0.848 nan 8.270 nan 0.000 0.474 182 K N -0.082 120.497 120.400 0.300 0.000 2.587 182 K HA 0.792 5.111 4.320 -0.001 0.000 0.276 182 K C -1.921 174.876 176.600 0.328 0.000 0.956 182 K CA -1.046 55.336 56.287 0.158 0.000 0.857 182 K CB 2.290 34.612 32.500 -0.296 0.000 1.431 182 K HN 0.615 nan 8.250 nan 0.000 0.420 183 A N 1.526 124.583 122.820 0.396 0.000 2.587 183 A HA 0.593 4.912 4.320 -0.001 0.000 0.293 183 A C -1.677 176.063 177.584 0.259 0.000 1.087 183 A CA -0.760 51.496 52.037 0.364 0.000 0.692 183 A CB 2.174 21.274 19.000 0.167 0.000 1.291 183 A HN 0.669 nan 8.150 nan 0.000 0.407 184 Q N 0.147 120.026 119.800 0.132 0.000 2.347 184 Q HA 0.584 4.923 4.340 -0.001 0.000 0.271 184 Q C -1.485 174.512 176.000 -0.005 0.000 1.064 184 Q CA -0.823 54.937 55.803 -0.072 0.000 0.800 184 Q CB 2.843 31.370 28.738 -0.351 0.000 1.304 184 Q HN 0.513 nan 8.270 nan 0.000 0.438 185 V N 3.907 123.806 119.914 -0.025 0.000 2.347 185 V HA 0.390 4.509 4.120 -0.001 0.000 0.280 185 V C -0.259 175.868 176.094 0.054 0.000 1.021 185 V CA -0.479 61.827 62.300 0.009 0.000 0.847 185 V CB 0.966 32.758 31.823 -0.051 0.000 0.990 185 V HN 0.651 nan 8.190 nan 0.000 0.444 186 I N 4.178 124.798 120.570 0.084 0.000 2.325 186 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 186 I C 0.224 176.438 176.117 0.162 0.000 1.019 186 I CA -0.118 61.227 61.300 0.074 0.000 1.302 186 I CB 1.039 39.044 38.000 0.007 0.000 1.401 186 I HN 0.531 nan 8.210 nan 0.000 0.485 187 D N 7.048 127.534 120.400 0.143 0.000 2.336 187 D HA 0.138 4.777 4.640 -0.001 0.000 0.249 187 D C 0.890 177.124 176.300 -0.110 0.000 1.213 187 D CA 0.039 54.028 54.000 -0.019 0.000 0.870 187 D CB 1.102 41.951 40.800 0.083 0.000 1.076 187 D HN 0.450 nan 8.370 nan 0.000 0.483 188 L N 3.073 124.164 121.223 -0.220 0.000 2.046 188 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 188 L C 2.398 179.288 176.870 0.034 0.000 1.077 188 L CA 1.055 55.861 54.840 -0.057 0.000 0.747 188 L CB -0.203 41.777 42.059 -0.132 0.000 0.896 188 L HN 0.473 nan 8.230 nan 0.000 0.432 189 Q N -0.298 119.456 119.800 -0.077 0.000 2.124 189 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 189 Q C 2.424 178.412 176.000 -0.020 0.000 0.977 189 Q CA 1.460 57.245 55.803 -0.029 0.000 0.850 189 Q CB -0.288 28.418 28.738 -0.055 0.000 0.901 189 Q HN 0.554 nan 8.270 nan 0.000 0.429 190 A N 1.334 124.135 122.820 -0.031 0.000 1.978 190 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 190 A C 1.713 179.292 177.584 -0.009 0.000 1.170 190 A CA 1.254 53.284 52.037 -0.011 0.000 0.636 190 A CB -0.147 18.855 19.000 0.003 0.000 0.810 190 A HN 0.181 nan 8.150 nan 0.000 0.448 191 E N -1.457 118.750 120.200 0.012 0.000 2.489 191 E HA 0.200 4.549 4.350 -0.001 0.000 0.193 191 E C 1.153 177.645 176.600 -0.180 0.000 1.057 191 E CA 0.728 57.135 56.400 0.012 0.000 0.866 191 E CB 0.010 29.808 29.700 0.163 0.000 0.916 191 E HN 0.825 nan 8.360 nan 0.000 0.500 192 G N 0.792 109.464 108.800 -0.213 0.000 2.159 192 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.170 192 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.170 192 G C -0.459 174.179 174.900 -0.436 0.000 1.007 192 G CA -0.508 44.397 45.100 -0.325 0.000 0.672 192 G HN 0.158 nan 8.290 nan 0.000 0.507 193 Y N 0.688 120.989 120.300 0.002 0.000 2.417 193 Y HA 0.538 5.087 4.550 -0.002 0.000 0.336 193 Y C 0.831 176.644 175.900 -0.145 0.000 0.961 193 Y CA -1.526 56.468 58.100 -0.176 0.000 1.215 193 Y CB -0.004 38.319 38.460 -0.228 0.000 1.120 193 Y HN 0.403 nan 8.280 nan 0.000 0.499 194 W N 1.877 123.159 121.300 -0.029 0.000 2.161 194 W HA 0.435 5.094 4.660 -0.002 0.000 0.344 194 W C 0.754 177.256 176.519 -0.027 0.000 1.262 194 W CA -0.881 56.427 57.345 -0.062 0.000 1.270 194 W CB 0.668 30.057 29.460 -0.118 0.000 1.126 194 W HN 0.594 nan 8.180 nan 0.000 0.598 195 E N 1.096 121.365 120.200 0.114 0.000 2.065 195 E HA -0.320 4.030 4.350 -0.001 0.000 0.201 195 E C 1.620 178.224 176.600 0.006 0.000 1.016 195 E CA 2.473 58.892 56.400 0.031 0.000 0.818 195 E CB -0.141 29.593 29.700 0.056 0.000 0.749 195 E HN 0.658 nan 8.360 nan 0.000 0.453 196 E N 0.825 121.103 120.200 0.130 0.000 2.106 196 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 196 E C 1.990 178.574 176.600 -0.027 0.000 0.984 196 E CA 0.464 56.933 56.400 0.116 0.000 0.806 196 E CB -0.183 29.668 29.700 0.251 0.000 0.750 196 E HN 0.142 nan 8.360 nan 0.000 0.458 197 L N 0.371 121.385 121.223 -0.348 0.000 2.017 197 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 197 L C 1.880 178.568 176.870 -0.302 0.000 1.073 197 L CA 1.678 56.202 54.840 -0.527 0.000 0.745 197 L CB -0.314 40.915 42.059 -1.384 0.000 0.894 197 L HN 0.132 nan 8.230 nan 0.000 0.432 198 L N -0.549 120.516 121.223 -0.264 0.000 2.056 198 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 198 L C 2.169 179.011 176.870 -0.046 0.000 1.078 198 L CA 1.328 56.103 54.840 -0.108 0.000 0.749 198 L CB -0.798 41.210 42.059 -0.086 0.000 0.901 198 L HN 0.296 nan 8.230 nan 0.000 0.433 199 D N -1.286 119.084 120.400 -0.051 0.000 2.234 199 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 199 D C 1.974 178.243 176.300 -0.052 0.000 0.962 199 D CA 1.219 55.200 54.000 -0.030 0.000 0.855 199 D CB 0.235 41.030 40.800 -0.008 0.000 0.951 199 D HN 0.273 nan 8.370 nan 0.000 0.500 200 T N -0.918 113.602 114.554 -0.056 0.000 3.114 200 T HA 0.018 4.367 4.350 -0.001 0.000 0.240 200 T C 1.941 176.597 174.700 -0.073 0.000 0.983 200 T CA 0.583 62.655 62.100 -0.047 0.000 1.151 200 T CB -0.062 68.805 68.868 -0.001 0.000 0.974 200 T HN -0.021 nan 8.240 nan 0.000 0.442 201 T N 1.855 116.361 114.554 -0.078 0.000 2.857 201 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 201 T C 0.479 175.087 174.700 -0.153 0.000 1.048 201 T CA 0.531 62.579 62.100 -0.087 0.000 1.139 201 T CB -0.305 68.520 68.868 -0.072 0.000 0.874 201 T HN 0.428 nan 8.240 nan 0.000 0.455 202 Q N 0.946 120.630 119.800 -0.193 0.000 2.454 202 Q HA -0.119 4.220 4.340 -0.001 0.000 0.341 202 Q C -2.638 173.237 176.000 -0.209 0.000 1.437 202 Q CA -0.342 55.251 55.803 -0.350 0.000 0.935 202 Q CB -1.115 27.188 28.738 -0.725 0.000 1.164 202 Q HN 0.411 nan 8.270 nan 0.000 0.373 203 P HA 0.171 nan 4.420 nan 0.000 0.275 203 P C -0.325 177.037 177.300 0.103 0.000 1.228 203 P CA -0.006 63.089 63.100 -0.009 0.000 0.786 203 P CB 0.738 32.403 31.700 -0.058 0.000 0.927 204 A N 3.956 126.823 122.820 0.080 0.000 2.563 204 A HA 0.035 4.354 4.320 -0.001 0.000 0.256 204 A C 0.507 178.132 177.584 0.068 0.000 1.056 204 A CA 0.307 52.407 52.037 0.105 0.000 0.775 204 A CB -1.183 17.850 19.000 0.055 0.000 0.973 204 A HN 0.463 nan 8.150 nan 0.000 0.516 205 I N 4.035 124.656 120.570 0.084 0.000 2.306 205 I HA 0.203 4.372 4.170 -0.001 0.000 0.288 205 I C -0.367 175.745 176.117 -0.007 0.000 1.036 205 I CA -0.415 60.877 61.300 -0.013 0.000 1.221 205 I CB 1.317 39.249 38.000 -0.114 0.000 1.385 205 I HN 0.306 nan 8.210 nan 0.000 0.472 206 V N 7.622 127.430 119.914 -0.177 0.000 2.407 206 V HA 0.368 4.487 4.120 -0.001 0.000 0.278 206 V C 0.113 175.926 176.094 -0.468 0.000 1.037 206 V CA -0.573 61.512 62.300 -0.359 0.000 0.900 206 V CB 1.791 33.329 31.823 -0.476 0.000 0.983 206 V HN 0.373 nan 8.190 nan 0.000 0.459 207 V N 5.750 125.496 119.914 -0.279 0.000 2.540 207 V HA 0.572 4.691 4.120 -0.001 0.000 0.302 207 V C -0.182 175.842 176.094 -0.116 0.000 1.035 207 V CA -0.791 61.434 62.300 -0.125 0.000 0.873 207 V CB 1.993 33.903 31.823 0.146 0.000 0.992 207 V HN 0.880 nan 8.190 nan 0.000 0.428 208 K N 2.718 123.086 120.400 -0.053 0.000 2.469 208 K HA 0.713 5.033 4.320 -0.001 0.000 0.254 208 K C -1.620 175.118 176.600 0.229 0.000 0.939 208 K CA -0.849 55.447 56.287 0.015 0.000 0.812 208 K CB 2.607 35.070 32.500 -0.061 0.000 1.301 208 K HN 0.655 nan 8.250 nan 0.000 0.433 209 D N 0.414 120.942 120.400 0.213 0.000 2.602 209 D HA 0.495 5.134 4.640 -0.001 0.000 0.236 209 D C -1.749 174.674 176.300 0.204 0.000 1.209 209 D CA -0.387 53.867 54.000 0.423 0.000 0.831 209 D CB 1.143 42.358 40.800 0.691 0.000 1.478 209 D HN 0.281 nan 8.370 nan 0.000 0.438 210 W N 2.275 123.858 121.300 0.472 0.000 2.739 210 W HA 0.514 5.174 4.660 -0.000 0.000 0.331 210 W C -0.821 176.072 176.519 0.625 0.000 1.049 210 W CA -0.772 56.861 57.345 0.478 0.000 1.234 210 W CB 1.212 30.961 29.460 0.481 0.000 1.404 210 W HN 0.250 nan 8.180 nan 0.000 0.477 211 Y N 0.665 121.286 120.300 0.536 0.000 2.553 211 Y HA 0.873 5.422 4.550 -0.001 0.000 0.347 211 Y C -0.294 175.598 175.900 -0.013 0.000 1.019 211 Y CA -1.365 56.871 58.100 0.227 0.000 1.032 211 Y CB 1.759 39.957 38.460 -0.437 0.000 1.284 211 Y HN 0.351 nan 8.280 nan 0.000 0.466 212 S N 0.706 116.197 115.700 -0.349 0.000 2.688 212 S HA 0.954 5.423 4.470 -0.001 0.000 0.275 212 S C -0.760 173.633 174.600 -0.346 0.000 1.175 212 S CA -0.418 57.401 58.200 -0.635 0.000 0.818 212 S CB 1.373 63.635 63.200 -1.563 0.000 1.157 212 S HN 1.563 nan 8.310 nan 0.000 0.482 213 G N -0.315 108.309 108.800 -0.293 0.000 2.818 213 G HA2 0.673 4.632 3.960 -0.001 0.000 0.286 213 G HA3 0.673 4.632 3.960 -0.001 0.000 0.286 213 G C -1.325 173.482 174.900 -0.155 0.000 1.364 213 G CA -1.206 43.803 45.100 -0.152 0.000 0.938 213 G HN 0.770 nan 8.290 nan 0.000 0.490 214 R N -0.517 119.958 120.500 -0.042 0.000 2.539 214 R HA 0.287 4.626 4.340 -0.001 0.000 0.275 214 R C 1.742 178.052 176.300 0.017 0.000 1.077 214 R CA 0.419 56.528 56.100 0.016 0.000 1.097 214 R CB 0.783 31.170 30.300 0.145 0.000 1.018 214 R HN 0.669 nan 8.270 nan 0.000 0.483 215 T N -2.492 112.078 114.554 0.025 0.000 3.051 215 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 215 T C 0.834 175.574 174.700 0.067 0.000 1.127 215 T CA 1.093 63.212 62.100 0.031 0.000 1.107 215 T CB -0.143 68.742 68.868 0.029 0.000 0.898 215 T HN 0.700 nan 8.240 nan 0.000 0.517 216 D N 0.930 121.405 120.400 0.124 0.000 2.424 216 D HA 0.498 5.137 4.640 -0.001 0.000 0.220 216 D C 0.094 176.495 176.300 0.168 0.000 1.150 216 D CA -0.463 53.643 54.000 0.176 0.000 0.831 216 D CB -0.047 40.904 40.800 0.252 0.000 0.981 216 D HN 0.576 nan 8.370 nan 0.000 0.500 217 A N -0.338 122.505 122.820 0.039 0.000 2.560 217 A HA 0.599 4.918 4.320 -0.001 0.000 0.300 217 A C 0.032 177.529 177.584 -0.145 0.000 1.062 217 A CA -0.481 51.450 52.037 -0.176 0.000 0.767 217 A CB 0.761 19.635 19.000 -0.210 0.000 1.288 217 A HN 0.182 nan 8.150 nan 0.000 0.396 218 G N 1.226 109.898 108.800 -0.213 0.000 2.442 218 G HA2 0.593 4.552 3.960 -0.001 0.000 0.249 218 G HA3 0.593 4.552 3.960 -0.001 0.000 0.249 218 G C 0.223 175.035 174.900 -0.146 0.000 1.263 218 G CA 0.629 45.641 45.100 -0.146 0.000 0.846 218 G HN 1.960 nan 8.290 nan 0.000 0.555 219 S N 0.497 116.145 115.700 -0.088 0.000 2.607 219 S HA 0.769 5.238 4.470 -0.001 0.000 0.273 219 S C -0.955 173.615 174.600 -0.049 0.000 1.148 219 S CA -0.955 57.195 58.200 -0.083 0.000 0.833 219 S CB 1.709 64.887 63.200 -0.037 0.000 1.130 219 S HN 0.531 nan 8.310 nan 0.000 0.470 220 L N 1.375 122.546 121.223 -0.086 0.000 2.354 220 L HA 0.693 5.032 4.340 -0.001 0.000 0.269 220 L C -1.358 175.592 176.870 0.133 0.000 1.005 220 L CA -0.855 53.972 54.840 -0.021 0.000 0.819 220 L CB 1.909 43.880 42.059 -0.146 0.000 1.311 220 L HN 0.872 nan 8.230 nan 0.000 0.423 221 Y N 1.158 121.492 120.300 0.058 0.000 2.477 221 Y HA 0.599 5.149 4.550 -0.001 0.000 0.347 221 Y C -1.064 174.852 175.900 0.026 0.000 0.981 221 Y CA -0.541 57.572 58.100 0.022 0.000 1.033 221 Y CB 2.015 40.268 38.460 -0.344 0.000 1.245 221 Y HN 0.606 nan 8.280 nan 0.000 0.455 222 E N 5.057 124.767 120.200 -0.817 0.000 2.308 222 E HA 0.535 4.884 4.350 -0.001 0.000 0.275 222 E C -2.366 173.637 176.600 -0.995 0.000 0.890 222 E CA -0.991 54.928 56.400 -0.802 0.000 0.754 222 E CB 2.212 31.532 29.700 -0.632 0.000 1.207 222 E HN 0.680 nan 8.360 nan 0.000 0.426 223 L N 2.557 123.351 121.223 -0.715 0.000 2.410 223 L HA 0.594 4.933 4.340 -0.001 0.000 0.270 223 L C -1.537 175.102 176.870 -0.385 0.000 0.983 223 L CA 0.002 54.562 54.840 -0.466 0.000 0.822 223 L CB 2.386 44.318 42.059 -0.212 0.000 1.285 223 L HN 0.467 nan 8.230 nan 0.000 0.409 224 T N 4.348 118.690 114.554 -0.354 0.000 2.890 224 T HA 0.595 4.944 4.350 -0.001 0.000 0.295 224 T C -1.069 173.508 174.700 -0.205 0.000 0.993 224 T CA -0.396 61.544 62.100 -0.267 0.000 0.979 224 T CB 1.410 70.131 68.868 -0.245 0.000 0.967 224 T HN 0.318 nan 8.240 nan 0.000 0.441 225 V N 4.522 124.416 119.914 -0.032 0.000 2.384 225 V HA 0.563 4.682 4.120 -0.001 0.000 0.287 225 V C 0.058 176.221 176.094 0.115 0.000 1.020 225 V CA -0.900 61.451 62.300 0.084 0.000 0.850 225 V CB 1.540 33.540 31.823 0.296 0.000 0.987 225 V HN 0.695 nan 8.190 nan 0.000 0.436 226 R N 4.254 124.740 120.500 -0.023 0.000 2.562 226 R HA 0.671 5.010 4.340 -0.001 0.000 0.298 226 R C -1.175 174.982 176.300 -0.237 0.000 0.961 226 R CA -0.724 55.317 56.100 -0.099 0.000 0.881 226 R CB 2.089 32.346 30.300 -0.073 0.000 1.159 226 R HN 0.591 nan 8.270 nan 0.000 0.450 227 L N 4.907 125.909 121.223 -0.367 0.000 2.276 227 L HA 0.444 4.783 4.340 -0.001 0.000 0.286 227 L C -0.467 176.301 176.870 -0.170 0.000 1.061 227 L CA -0.428 54.182 54.840 -0.384 0.000 0.807 227 L CB 0.651 42.357 42.059 -0.589 0.000 1.177 227 L HN 0.392 nan 8.230 nan 0.000 0.429 228 L N 2.365 123.543 121.223 -0.076 0.000 2.362 228 L HA 0.471 4.811 4.340 -0.001 0.000 0.271 228 L C 0.461 177.392 176.870 0.101 0.000 1.002 228 L CA -0.564 54.294 54.840 0.029 0.000 0.818 228 L CB 2.164 44.266 42.059 0.072 0.000 1.298 228 L HN 0.678 nan 8.230 nan 0.000 0.420 229 S N -0.027 115.726 115.700 0.088 0.000 2.617 229 S HA 0.052 4.521 4.470 -0.001 0.000 0.259 229 S C 0.929 175.654 174.600 0.209 0.000 1.301 229 S CA -0.155 58.104 58.200 0.097 0.000 0.984 229 S CB 1.289 64.522 63.200 0.055 0.000 0.954 229 S HN 0.719 nan 8.310 nan 0.000 0.572 230 E N 1.068 121.362 120.200 0.157 0.000 2.130 230 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 230 E C 1.458 178.197 176.600 0.232 0.000 0.998 230 E CA 2.002 58.536 56.400 0.223 0.000 0.806 230 E CB -0.661 29.101 29.700 0.103 0.000 0.738 230 E HN 0.811 nan 8.360 nan 0.000 0.459 231 N N -0.414 118.355 118.700 0.116 0.000 2.383 231 N HA 0.008 4.748 4.740 -0.001 0.000 0.192 231 N C -0.635 174.876 175.510 0.002 0.000 1.141 231 N CA 0.429 53.509 53.050 0.050 0.000 0.851 231 N CB 0.184 38.688 38.487 0.030 0.000 0.976 231 N HN 0.130 nan 8.380 nan 0.000 0.465 232 E N -0.078 120.128 120.200 0.011 0.000 2.868 232 E HA -0.191 4.158 4.350 -0.001 0.000 0.278 232 E C -1.168 175.407 176.600 -0.042 0.000 1.009 232 E CA 0.380 56.739 56.400 -0.069 0.000 0.856 232 E CB -0.929 28.650 29.700 -0.202 0.000 1.428 232 E HN 0.452 nan 8.360 nan 0.000 0.423 233 D N -0.062 120.333 120.400 -0.009 0.000 2.339 233 D HA 0.188 4.827 4.640 -0.001 0.000 0.245 233 D C 0.166 176.459 176.300 -0.012 0.000 1.115 233 D CA -0.192 53.801 54.000 -0.012 0.000 0.917 233 D CB 1.183 41.983 40.800 -0.000 0.000 1.192 233 D HN -0.124 nan 8.370 nan 0.000 0.428 234 V N 2.802 122.704 119.914 -0.020 0.000 2.406 234 V HA 0.113 4.232 4.120 -0.001 0.000 0.272 234 V C 1.236 177.322 176.094 -0.013 0.000 1.043 234 V CA -0.170 62.114 62.300 -0.026 0.000 0.915 234 V CB 0.939 32.743 31.823 -0.031 0.000 0.988 234 V HN 0.418 nan 8.190 nan 0.000 0.466 235 L N 3.757 124.967 121.223 -0.021 0.000 2.575 235 L HA 0.606 4.945 4.340 -0.001 0.000 0.228 235 L C 0.836 177.721 176.870 0.025 0.000 1.075 235 L CA 0.514 55.356 54.840 0.004 0.000 0.867 235 L CB 0.216 42.280 42.059 0.008 0.000 1.097 235 L HN 0.707 nan 8.230 nan 0.000 0.485 236 A N 0.374 123.193 122.820 -0.003 0.000 2.594 236 A HA 0.668 4.987 4.320 -0.001 0.000 0.295 236 A C -1.374 176.265 177.584 0.092 0.000 1.071 236 A CA -0.338 51.750 52.037 0.085 0.000 0.685 236 A CB 1.914 21.004 19.000 0.150 0.000 1.285 236 A HN 0.052 nan 8.150 nan 0.000 0.405 237 E N 0.833 121.151 120.200 0.196 0.000 2.278 237 E HA 0.549 4.898 4.350 -0.001 0.000 0.272 237 E C -2.127 174.608 176.600 0.225 0.000 0.890 237 E CA -0.457 56.044 56.400 0.169 0.000 0.770 237 E CB 1.337 31.056 29.700 0.033 0.000 1.212 237 E HN 0.648 nan 8.360 nan 0.000 0.415 238 F N 4.230 124.231 119.950 0.085 0.000 2.402 238 F HA 0.731 5.257 4.527 -0.001 0.000 0.355 238 F C -1.145 174.558 175.800 -0.162 0.000 1.123 238 F CA -0.458 57.428 58.000 -0.190 0.000 1.021 238 F CB 1.130 39.800 39.000 -0.550 0.000 1.160 238 F HN 0.505 nan 8.300 nan 0.000 0.451 239 A N 3.674 126.030 122.820 -0.773 0.000 2.355 239 A HA 0.496 4.815 4.320 -0.001 0.000 0.317 239 A C 0.573 177.657 177.584 -0.833 0.000 1.094 239 A CA 0.009 51.648 52.037 -0.663 0.000 0.764 239 A CB 0.973 19.752 19.000 -0.369 0.000 1.230 239 A HN 0.869 nan 8.150 nan 0.000 0.448 240 T N -0.453 113.713 114.554 -0.646 0.000 3.054 240 T HA 0.447 4.796 4.350 -0.001 0.000 0.259 240 T C 1.243 175.781 174.700 -0.271 0.000 1.092 240 T CA 1.082 62.918 62.100 -0.440 0.000 1.121 240 T CB -0.642 68.070 68.868 -0.261 0.000 0.912 240 T HN 2.605 nan 8.240 nan 0.000 0.489 241 G N 1.264 109.904 108.800 -0.266 0.000 2.750 241 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.228 241 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.228 241 G C -0.914 173.903 174.900 -0.139 0.000 1.367 241 G CA -0.639 44.355 45.100 -0.177 0.000 0.871 241 G HN 0.692 nan 8.290 nan 0.000 0.560 242 Q N -0.419 119.349 119.800 -0.054 0.000 2.295 242 Q HA 0.452 4.792 4.340 -0.001 0.000 0.259 242 Q C 0.509 176.535 176.000 0.042 0.000 0.976 242 Q CA -0.121 55.708 55.803 0.042 0.000 0.923 242 Q CB 1.841 30.662 28.738 0.137 0.000 1.185 242 Q HN 1.302 nan 8.270 nan 0.000 0.410 243 V N 0.076 120.026 119.914 0.061 0.000 2.483 243 V HA 0.786 4.906 4.120 -0.001 0.000 0.295 243 V C -0.307 175.846 176.094 0.098 0.000 1.035 243 V CA -0.784 61.561 62.300 0.075 0.000 0.896 243 V CB 1.360 33.233 31.823 0.083 0.000 0.986 243 V HN 0.779 nan 8.190 nan 0.000 0.447 244 A N 5.773 128.643 122.820 0.084 0.000 2.396 244 A HA 0.613 4.932 4.320 -0.001 0.000 0.279 244 A C 0.166 177.824 177.584 0.124 0.000 1.165 244 A CA -0.303 51.778 52.037 0.073 0.000 0.824 244 A CB 0.068 19.092 19.000 0.041 0.000 1.100 244 A HN 1.336 nan 8.150 nan 0.000 0.516 245 V N 4.783 124.777 119.914 0.135 0.000 2.740 245 V HA 0.099 4.218 4.120 -0.001 0.000 0.303 245 V C -1.892 174.247 176.094 0.076 0.000 1.054 245 V CA -0.887 61.522 62.300 0.182 0.000 1.106 245 V CB 0.401 32.309 31.823 0.142 0.000 0.957 245 V HN 0.789 nan 8.190 nan 0.000 0.486 246 P HA 0.017 nan 4.420 nan 0.000 0.258 246 P C 1.073 178.357 177.300 -0.027 0.000 1.187 246 P CA 0.127 63.222 63.100 -0.007 0.000 0.767 246 P CB 0.306 31.979 31.700 -0.045 0.000 0.770 247 E N 3.917 124.108 120.200 -0.015 0.000 2.446 247 E HA -0.385 3.964 4.350 -0.001 0.000 0.248 247 E C 0.675 177.261 176.600 -0.024 0.000 1.081 247 E CA 2.591 58.980 56.400 -0.018 0.000 1.143 247 E CB -1.333 28.362 29.700 -0.009 0.000 1.012 247 E HN 0.592 nan 8.360 nan 0.000 0.487 248 D N 0.045 120.428 120.400 -0.028 0.000 2.336 248 D HA 0.169 4.808 4.640 -0.001 0.000 0.229 248 D C 1.378 177.647 176.300 -0.051 0.000 1.061 248 D CA 0.894 54.878 54.000 -0.027 0.000 0.875 248 D CB 0.060 40.850 40.800 -0.016 0.000 0.904 248 D HN 0.615 nan 8.370 nan 0.000 0.525 249 G N 0.345 109.090 108.800 -0.091 0.000 2.168 249 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.263 249 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.263 249 G C 0.390 175.143 174.900 -0.245 0.000 0.977 249 G CA 0.487 45.486 45.100 -0.169 0.000 0.659 249 G HN 0.815 nan 8.290 nan 0.000 0.533 250 S N -0.534 115.072 115.700 -0.157 0.000 2.549 250 S HA 0.381 4.850 4.470 -0.001 0.000 0.286 250 S C 0.217 174.703 174.600 -0.189 0.000 1.314 250 S CA -0.359 57.775 58.200 -0.111 0.000 1.062 250 S CB 0.668 63.845 63.200 -0.037 0.000 0.865 250 S HN 0.387 nan 8.310 nan 0.000 0.498 251 W N 2.316 123.597 121.300 -0.030 0.000 2.251 251 W HA 0.364 5.024 4.660 -0.000 0.000 0.327 251 W C 0.510 177.023 176.519 -0.010 0.000 1.361 251 W CA -0.515 56.848 57.345 0.029 0.000 1.234 251 W CB 0.445 29.953 29.460 0.080 0.000 1.212 251 W HN 0.377 nan 8.180 nan 0.000 0.557 252 M N 2.742 122.304 119.600 -0.063 0.000 2.436 252 M HA 0.247 4.726 4.480 -0.001 0.000 0.331 252 M C -0.460 175.529 176.300 -0.517 0.000 1.135 252 M CA -0.897 54.149 55.300 -0.424 0.000 0.987 252 M CB 1.871 33.877 32.600 -0.991 0.000 1.687 252 M HN 0.450 nan 8.290 nan 0.000 0.445 253 E N 2.661 122.440 120.200 -0.702 0.000 2.158 253 E HA 0.542 4.892 4.350 -0.001 0.000 0.271 253 E C -1.702 174.672 176.600 -0.377 0.000 0.911 253 E CA -0.542 55.238 56.400 -1.035 0.000 0.767 253 E CB 2.061 30.797 29.700 -1.607 0.000 1.120 253 E HN 0.704 nan 8.360 nan 0.000 0.405 254 I N 2.746 123.228 120.570 -0.146 0.000 2.412 254 I HA 0.422 4.591 4.170 -0.001 0.000 0.296 254 I C -1.120 174.996 176.117 -0.001 0.000 0.987 254 I CA -0.140 61.205 61.300 0.074 0.000 1.180 254 I CB 1.706 39.903 38.000 0.329 0.000 1.340 254 I HN 0.341 nan 8.210 nan 0.000 0.455 255 S N 4.956 120.636 115.700 -0.033 0.000 2.571 255 S HA 0.567 5.036 4.470 -0.001 0.000 0.284 255 S C -1.504 172.949 174.600 -0.245 0.000 1.128 255 S CA -0.384 57.741 58.200 -0.124 0.000 0.970 255 S CB 0.635 63.759 63.200 -0.128 0.000 1.039 255 S HN 0.800 nan 8.310 nan 0.000 0.485 256 H N 1.173 119.936 119.070 -0.512 0.000 2.865 256 H HA 0.561 5.116 4.556 -0.001 0.000 0.362 256 H C -1.098 173.880 175.328 -0.584 0.000 1.114 256 H CA -0.130 55.440 56.048 -0.797 0.000 1.208 256 H CB 1.791 30.587 29.762 -1.611 0.000 1.727 256 H HN 0.490 nan 8.280 nan 0.000 0.534 257 T N 5.748 119.710 114.554 -0.987 0.000 2.770 257 T HA 0.309 4.658 4.350 -0.001 0.000 0.283 257 T C -0.691 173.554 174.700 -0.758 0.000 0.988 257 T CA -0.447 61.276 62.100 -0.628 0.000 0.957 257 T CB -0.095 68.564 68.868 -0.347 0.000 0.930 257 T HN 0.284 nan 8.240 nan 0.000 0.443 258 F N 4.732 124.529 119.950 -0.255 0.000 2.404 258 F HA 0.553 5.079 4.527 -0.001 0.000 0.358 258 F C 0.666 176.563 175.800 0.162 0.000 1.120 258 F CA -0.990 56.983 58.000 -0.045 0.000 1.144 258 F CB 0.258 39.215 39.000 -0.070 0.000 1.133 258 F HN 0.430 nan 8.300 nan 0.000 0.495 259 I N -1.484 119.267 120.570 0.302 0.000 3.145 259 I HA 0.512 4.681 4.170 -0.001 0.000 0.313 259 I C -0.641 175.514 176.117 0.064 0.000 1.122 259 I CA -1.339 60.061 61.300 0.166 0.000 0.987 259 I CB 1.859 39.870 38.000 0.018 0.000 1.236 259 I HN 0.394 nan 8.210 nan 0.000 0.453 260 D N 1.954 122.247 120.400 -0.179 0.000 2.720 260 D HA -0.273 4.366 4.640 -0.001 0.000 0.229 260 D C -0.096 176.142 176.300 -0.104 0.000 1.198 260 D CA 1.241 55.127 54.000 -0.191 0.000 0.639 260 D CB -1.378 39.378 40.800 -0.075 0.000 1.003 260 D HN 0.810 nan 8.370 nan 0.000 0.411 261 Y N -1.271 119.045 120.300 0.028 0.000 2.493 261 Y HA 0.449 4.998 4.550 -0.001 0.000 0.275 261 Y C 1.519 177.424 175.900 0.009 0.000 1.183 261 Y CA -0.454 57.669 58.100 0.039 0.000 1.258 261 Y CB -0.028 38.459 38.460 0.044 0.000 1.108 261 Y HN 0.341 nan 8.280 nan 0.000 0.521 262 G N 1.300 110.083 108.800 -0.027 0.000 2.860 262 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.553 262 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.553 262 G C -2.956 171.959 174.900 0.026 0.000 1.439 262 G CA -0.760 44.340 45.100 0.001 0.000 0.879 262 G HN 0.289 nan 8.290 nan 0.000 0.545 263 P HA 0.519 nan 4.420 nan 0.000 0.282 263 P C 0.836 178.165 177.300 0.048 0.000 1.259 263 P CA 1.199 64.314 63.100 0.025 0.000 0.826 263 P CB 1.297 33.001 31.700 0.006 0.000 1.064 264 G N 0.032 108.857 108.800 0.041 0.000 2.184 264 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.206 264 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.206 264 G C -0.162 174.748 174.900 0.016 0.000 0.995 264 G CA -0.238 44.878 45.100 0.027 0.000 0.651 264 G HN 0.499 nan 8.290 nan 0.000 0.511 265 V N 2.101 122.031 119.914 0.026 0.000 2.485 265 V HA 0.372 4.492 4.120 -0.001 0.000 0.287 265 V C 1.424 177.454 176.094 -0.107 0.000 1.022 265 V CA 0.393 62.664 62.300 -0.047 0.000 1.067 265 V CB 1.211 32.962 31.823 -0.120 0.000 0.967 265 V HN 0.354 nan 8.190 nan 0.000 0.479 266 R N 3.130 123.544 120.500 -0.144 0.000 2.412 266 R HA 0.337 4.676 4.340 -0.001 0.000 0.212 266 R C -0.390 175.539 176.300 -0.620 0.000 0.878 266 R CA 0.407 56.286 56.100 -0.368 0.000 1.022 266 R CB 0.540 30.600 30.300 -0.400 0.000 1.265 266 R HN 0.568 nan 8.270 nan 0.000 0.620 267 F N -0.399 119.488 119.950 -0.104 0.000 2.588 267 F HA 0.498 5.024 4.527 -0.001 0.000 0.314 267 F C -0.155 175.549 175.800 -0.160 0.000 1.069 267 F CA -1.242 56.694 58.000 -0.106 0.000 0.931 267 F CB 2.071 41.024 39.000 -0.078 0.000 1.260 267 F HN -0.469 nan 8.300 nan 0.000 0.465 268 V N 2.429 122.374 119.914 0.053 0.000 2.409 268 V HA 0.478 4.598 4.120 -0.001 0.000 0.291 268 V C -0.372 175.737 176.094 0.026 0.000 1.020 268 V CA -0.855 61.416 62.300 -0.047 0.000 0.848 268 V CB 1.597 33.358 31.823 -0.103 0.000 0.990 268 V HN 0.679 nan 8.190 nan 0.000 0.430 269 R N 4.253 124.753 120.500 0.001 0.000 2.229 269 R HA 0.446 4.785 4.340 -0.001 0.000 0.332 269 R C -1.418 174.929 176.300 0.078 0.000 0.989 269 R CA -0.467 55.650 56.100 0.028 0.000 0.842 269 R CB 0.807 31.093 30.300 -0.023 0.000 1.119 269 R HN 0.650 nan 8.270 nan 0.000 0.456 270 F N 3.799 123.732 119.950 -0.029 0.000 2.411 270 F HA 0.340 4.866 4.527 -0.001 0.000 0.352 270 F C -0.591 175.218 175.800 0.015 0.000 1.123 270 F CA -0.329 57.668 58.000 -0.005 0.000 1.044 270 F CB 1.130 40.114 39.000 -0.026 0.000 1.135 270 F HN 0.513 nan 8.300 nan 0.000 0.461 271 E N 6.287 126.282 120.200 -0.343 0.000 2.314 271 E HA 0.387 4.736 4.350 -0.001 0.000 0.272 271 E C -1.723 174.703 176.600 -0.290 0.000 0.884 271 E CA -0.678 55.632 56.400 -0.151 0.000 0.753 271 E CB 1.887 31.531 29.700 -0.094 0.000 1.213 271 E HN 0.948 nan 8.360 nan 0.000 0.432 272 H N 0.451 119.427 119.070 -0.156 0.000 3.017 272 H HA 0.815 5.370 4.556 -0.001 0.000 0.346 272 H C -0.816 174.512 175.328 0.001 0.000 1.286 272 H CA -1.329 54.611 56.048 -0.181 0.000 1.120 272 H CB 2.068 31.794 29.762 -0.061 0.000 1.860 272 H HN 0.615 nan 8.280 nan 0.000 0.542 273 G N -0.799 107.970 108.800 -0.052 0.000 2.660 273 G HA2 0.602 4.561 3.960 -0.001 0.000 0.290 273 G HA3 0.602 4.561 3.960 -0.001 0.000 0.290 273 G C -1.347 173.702 174.900 0.249 0.000 1.432 273 G CA -0.565 44.599 45.100 0.106 0.000 0.807 273 G HN 0.922 nan 8.290 nan 0.000 0.485 274 G N -1.102 107.898 108.800 0.334 0.000 2.698 274 G HA2 0.792 4.752 3.960 -0.001 0.000 0.293 274 G HA3 0.792 4.752 3.960 -0.001 0.000 0.293 274 G C -1.198 173.650 174.900 -0.086 0.000 1.437 274 G CA -0.038 45.204 45.100 0.238 0.000 0.852 274 G HN 1.183 nan 8.290 nan 0.000 0.499 275 Q N -0.264 119.348 119.800 -0.314 0.000 2.578 275 Q HA 0.475 4.814 4.340 -0.001 0.000 0.284 275 Q C -1.816 173.997 176.000 -0.312 0.000 0.960 275 Q CA -0.925 54.618 55.803 -0.433 0.000 0.809 275 Q CB 1.748 30.005 28.738 -0.802 0.000 1.462 275 Q HN 0.611 nan 8.270 nan 0.000 0.392 276 D N 0.584 120.852 120.400 -0.221 0.000 2.344 276 D HA 0.186 4.825 4.640 -0.001 0.000 0.244 276 D C 0.322 176.481 176.300 -0.235 0.000 1.134 276 D CA 0.026 53.915 54.000 -0.185 0.000 0.930 276 D CB 1.297 42.015 40.800 -0.136 0.000 1.175 276 D HN 0.618 nan 8.370 nan 0.000 0.437 277 S N -0.408 115.151 115.700 -0.236 0.000 2.575 277 S HA 0.176 4.645 4.470 -0.001 0.000 0.237 277 S C 1.079 175.540 174.600 -0.232 0.000 0.975 277 S CA 0.053 58.128 58.200 -0.208 0.000 0.960 277 S CB -0.587 62.511 63.200 -0.171 0.000 0.822 277 S HN 0.588 nan 8.310 nan 0.000 0.472 278 V N -4.259 115.440 119.914 -0.357 0.000 3.502 278 V HA 0.458 4.577 4.120 -0.001 0.000 0.288 278 V C 0.409 176.274 176.094 -0.382 0.000 1.461 278 V CA -0.364 61.620 62.300 -0.526 0.000 1.029 278 V CB -1.537 29.584 31.823 -1.170 0.000 0.843 278 V HN 0.431 nan 8.190 nan 0.000 0.438 279 Y N 0.695 120.783 120.300 -0.353 0.000 3.178 279 Y HA -0.201 4.348 4.550 -0.001 0.000 0.200 279 Y C -0.534 175.338 175.900 -0.047 0.000 1.427 279 Y CA 0.053 58.069 58.100 -0.140 0.000 1.250 279 Y CB -1.465 36.932 38.460 -0.105 0.000 1.421 279 Y HN 0.528 nan 8.280 nan 0.000 0.506 280 W N 2.777 123.941 121.300 -0.227 0.000 2.570 280 W HA 0.493 5.152 4.660 -0.002 0.000 0.337 280 W C 0.197 176.563 176.519 -0.255 0.000 1.067 280 W CA -1.694 55.474 57.345 -0.295 0.000 1.229 280 W CB 0.729 29.934 29.460 -0.425 0.000 1.355 280 W HN -0.070 nan 8.180 nan 0.000 0.555 281 K N 1.218 121.553 120.400 -0.109 0.000 2.414 281 K HA 0.367 4.687 4.320 -0.001 0.000 0.272 281 K C 0.764 177.439 176.600 0.125 0.000 0.993 281 K CA 0.961 57.195 56.287 -0.088 0.000 0.964 281 K CB 0.158 32.569 32.500 -0.149 0.000 0.925 281 K HN 0.739 nan 8.250 nan 0.000 0.487 282 G N 1.706 110.369 108.800 -0.227 0.000 2.445 282 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.212 282 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.212 282 G C -1.297 173.124 174.900 -0.798 0.000 1.217 282 G CA -0.444 44.294 45.100 -0.604 0.000 1.002 282 G HN 0.528 nan 8.290 nan 0.000 0.574 283 W N 0.746 121.978 121.300 -0.113 0.000 1.890 283 W HA 0.563 5.222 4.660 -0.001 0.000 0.293 283 W C -0.097 176.289 176.519 -0.222 0.000 0.895 283 W CA -0.582 56.701 57.345 -0.103 0.000 1.968 283 W CB -0.166 29.259 29.460 -0.058 0.000 2.198 283 W HN 0.355 nan 8.180 nan 0.000 0.401 284 F N 0.152 120.204 119.950 0.170 0.000 2.749 284 F HA 0.231 4.758 4.527 -0.001 0.000 0.300 284 F C 1.986 177.792 175.800 0.010 0.000 1.103 284 F CA 0.076 58.139 58.000 0.104 0.000 1.342 284 F CB -0.145 38.893 39.000 0.064 0.000 1.098 284 F HN -0.044 nan 8.300 nan 0.000 0.586 285 G N 0.223 109.100 108.800 0.128 0.000 2.611 285 G HA2 0.406 4.365 3.960 -0.001 0.000 0.273 285 G HA3 0.406 4.365 3.960 -0.001 0.000 0.273 285 G C -0.148 174.795 174.900 0.071 0.000 1.305 285 G CA -0.235 44.881 45.100 0.027 0.000 1.010 285 G HN 0.312 nan 8.290 nan 0.000 0.509 286 A N -0.559 122.301 122.820 0.066 0.000 2.498 286 A HA 0.483 4.802 4.320 -0.001 0.000 0.239 286 A C 0.604 178.337 177.584 0.248 0.000 1.068 286 A CA 0.107 52.233 52.037 0.149 0.000 0.766 286 A CB 0.159 19.299 19.000 0.234 0.000 1.003 286 A HN 0.607 nan 8.150 nan 0.000 0.497 287 R N 0.350 120.973 120.500 0.206 0.000 2.346 287 R HA 0.523 4.863 4.340 -0.001 0.000 0.311 287 R C -0.684 175.923 176.300 0.512 0.000 0.983 287 R CA -0.472 55.824 56.100 0.327 0.000 0.880 287 R CB 1.714 31.976 30.300 -0.064 0.000 1.100 287 R HN 0.650 nan 8.270 nan 0.000 0.453 288 V N -0.967 119.353 119.914 0.676 0.000 2.604 288 V HA 0.852 4.972 4.120 -0.001 0.000 0.305 288 V C -0.244 176.278 176.094 0.712 0.000 1.043 288 V CA -0.502 62.212 62.300 0.690 0.000 0.888 288 V CB 1.933 34.013 31.823 0.429 0.000 0.995 288 V HN 0.770 nan 8.190 nan 0.000 0.429 289 T N 2.176 117.110 114.554 0.634 0.000 2.739 289 T HA 0.484 4.833 4.350 -0.001 0.000 0.303 289 T C -0.091 174.786 174.700 0.296 0.000 1.389 289 T CA 0.227 62.547 62.100 0.366 0.000 1.001 289 T CB 1.487 70.351 68.868 -0.007 0.000 1.436 289 T HN 1.694 nan 8.240 nan 0.000 0.500 290 N N 1.015 119.793 118.700 0.129 0.000 2.735 290 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 290 N C -0.625 175.101 175.510 0.361 0.000 1.083 290 N CA 1.099 54.215 53.050 0.110 0.000 0.703 290 N CB -1.338 37.023 38.487 -0.210 0.000 1.005 290 N HN 0.531 nan 8.380 nan 0.000 0.550 291 S N -0.036 115.865 115.700 0.336 0.000 2.549 291 S HA 0.520 4.989 4.470 -0.001 0.000 0.279 291 S C 0.318 174.945 174.600 0.044 0.000 1.321 291 S CA 0.051 58.381 58.200 0.217 0.000 1.054 291 S CB 1.301 64.541 63.200 0.066 0.000 0.899 291 S HN 0.597 nan 8.310 nan 0.000 0.497 292 S N 1.106 116.793 115.700 -0.021 0.000 2.546 292 S HA 0.748 5.217 4.470 -0.001 0.000 0.274 292 S C -1.157 173.313 174.600 -0.217 0.000 1.121 292 S CA -0.806 57.358 58.200 -0.060 0.000 0.887 292 S CB 1.299 64.584 63.200 0.142 0.000 1.094 292 S HN 0.399 nan 8.310 nan 0.000 0.474 293 V N 2.690 122.508 119.914 -0.161 0.000 2.638 293 V HA 0.848 4.967 4.120 -0.001 0.000 0.306 293 V C -1.137 174.961 176.094 0.005 0.000 1.052 293 V CA -0.442 61.754 62.300 -0.174 0.000 0.885 293 V CB 1.195 32.958 31.823 -0.099 0.000 0.999 293 V HN 1.087 nan 8.190 nan 0.000 0.424 294 W N 3.431 124.716 121.300 -0.024 0.000 3.118 294 W HA 0.842 5.502 4.660 -0.000 0.000 0.328 294 W C -1.839 174.612 176.519 -0.114 0.000 1.239 294 W CA -1.329 55.985 57.345 -0.053 0.000 1.176 294 W CB 0.912 30.362 29.460 -0.016 0.000 1.433 294 W HN 0.297 nan 8.180 nan 0.000 0.562 295 V N 3.004 122.990 119.914 0.120 0.000 2.407 295 V HA 0.275 4.394 4.120 -0.001 0.000 0.278 295 V C 0.026 176.191 176.094 0.118 0.000 1.037 295 V CA -0.677 61.573 62.300 -0.084 0.000 0.900 295 V CB 1.089 32.502 31.823 -0.684 0.000 0.983 295 V HN 0.500 nan 8.190 nan 0.000 0.459 296 E N 6.331 126.610 120.200 0.132 0.000 2.227 296 E HA 0.380 4.729 4.350 -0.001 0.000 0.282 296 E C -2.206 174.420 176.600 0.044 0.000 1.015 296 E CA -1.676 54.802 56.400 0.131 0.000 0.823 296 E CB 1.757 31.559 29.700 0.170 0.000 1.081 296 E HN 0.461 nan 8.360 nan 0.000 0.396 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.067 63.100 -0.056 0.000 0.800 297 P CB 0.000 31.482 31.700 -0.363 0.000 0.726