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 1qkn_1_A DATA FIRST_RESID 217 DATA SEQUENCE TLSPEQLVLT LLEAEPPNVL VSRPSMPFTE ASMMMSLTKL ADKELVHMIG DATA SEQUENCE WAKKIPGFVE LSLLDQVRLL ESCWMEVLMV GLMWRSIDHP GKLIFAPDLV DATA SEQUENCE LDRDEGKCVE GILEIFDMLL ATTSRFRELK LQHKEYLCVK AMILLNSSMY DATA SEQUENCE PLASANQEAE SSRKLTHLLN AVTDALVWVI AKSGISSQQQ SVRLANLLML DATA SEQUENCE LSHVRHISNK GMEHLLSMKX XXXXXXXDLL LEMLNA 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 217 T HA 0.000 nan 4.350 nan 0.000 0.228 217 T C 0.000 174.657 174.700 -0.071 0.000 1.109 217 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 217 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 218 L N -0.305 120.873 121.223 -0.076 0.000 2.469 218 L HA 0.928 5.268 4.340 -0.001 0.000 0.253 218 L C 0.851 177.652 176.870 -0.116 0.000 1.143 218 L CA -0.851 53.936 54.840 -0.088 0.000 0.804 218 L CB 0.028 42.038 42.059 -0.083 0.000 1.214 218 L HN 0.282 nan 8.230 nan 0.000 0.476 219 S N -1.274 114.337 115.700 -0.147 0.000 2.617 219 S HA 0.471 4.941 4.470 -0.001 0.000 0.269 219 S C -1.751 172.678 174.600 -0.284 0.000 1.292 219 S CA -0.928 57.143 58.200 -0.216 0.000 1.010 219 S CB 0.880 63.934 63.200 -0.243 0.000 0.944 219 S HN 0.612 nan 8.310 nan 0.000 0.536 220 P HA -0.175 nan 4.420 nan 0.000 0.216 220 P C 1.357 178.270 177.300 -0.644 0.000 1.150 220 P CA 1.400 64.220 63.100 -0.466 0.000 0.843 220 P CB -0.088 31.270 31.700 -0.571 0.000 0.787 221 E N 0.384 120.048 120.200 -0.892 0.000 2.107 221 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 221 E C 2.100 178.524 176.600 -0.294 0.000 0.982 221 E CA 0.965 56.949 56.400 -0.694 0.000 0.809 221 E CB -0.934 28.414 29.700 -0.587 0.000 0.756 221 E HN 0.212 nan 8.360 nan 0.000 0.459 222 Q N 1.566 121.216 119.800 -0.250 0.000 2.050 222 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 222 Q C 2.351 178.283 176.000 -0.114 0.000 0.980 222 Q CA 1.411 57.129 55.803 -0.143 0.000 0.840 222 Q CB -0.590 28.073 28.738 -0.125 0.000 0.898 222 Q HN 0.402 nan 8.270 nan 0.000 0.424 223 L N -0.613 120.531 121.223 -0.132 0.000 2.042 223 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 223 L C 2.019 178.846 176.870 -0.072 0.000 1.076 223 L CA 1.347 56.129 54.840 -0.097 0.000 0.749 223 L CB -0.208 41.791 42.059 -0.099 0.000 0.893 223 L HN 0.200 nan 8.230 nan 0.000 0.432 224 V N -0.426 119.447 119.914 -0.068 0.000 2.548 224 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 224 V C 2.239 178.332 176.094 -0.002 0.000 1.055 224 V CA 1.400 63.695 62.300 -0.007 0.000 1.065 224 V CB -0.245 31.635 31.823 0.095 0.000 0.681 224 V HN 0.467 nan 8.190 nan 0.000 0.462 225 L N 0.233 121.447 121.223 -0.015 0.000 2.027 225 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 225 L C 2.405 179.272 176.870 -0.006 0.000 1.074 225 L CA 2.400 57.241 54.840 0.002 0.000 0.745 225 L CB -1.201 40.852 42.059 -0.010 0.000 0.898 225 L HN 0.302 nan 8.230 nan 0.000 0.433 226 T N 0.432 114.970 114.554 -0.026 0.000 2.759 226 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 226 T C 1.998 176.687 174.700 -0.018 0.000 1.042 226 T CA 1.889 63.973 62.100 -0.026 0.000 1.140 226 T CB -0.383 68.455 68.868 -0.049 0.000 0.864 226 T HN 0.316 nan 8.240 nan 0.000 0.455 227 L N 0.222 121.430 121.223 -0.025 0.000 2.017 227 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 227 L C 2.501 179.388 176.870 0.028 0.000 1.073 227 L CA 0.896 55.734 54.840 -0.004 0.000 0.745 227 L CB -0.667 41.371 42.059 -0.035 0.000 0.894 227 L HN 0.237 nan 8.230 nan 0.000 0.432 228 L N 0.220 121.449 121.223 0.009 0.000 2.012 228 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 228 L C 2.439 179.352 176.870 0.070 0.000 1.073 228 L CA 1.827 56.691 54.840 0.039 0.000 0.748 228 L CB -0.671 41.417 42.059 0.049 0.000 0.891 228 L HN 0.235 nan 8.230 nan 0.000 0.431 229 E N -0.685 119.547 120.200 0.053 0.000 2.204 229 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 229 E C 1.954 178.596 176.600 0.070 0.000 0.990 229 E CA 0.961 57.393 56.400 0.054 0.000 0.821 229 E CB -0.202 29.517 29.700 0.033 0.000 0.750 229 E HN 0.641 nan 8.360 nan 0.000 0.477 230 A N 1.209 124.082 122.820 0.089 0.000 2.169 230 A HA -0.053 4.266 4.320 -0.001 0.000 0.212 230 A C 0.836 178.577 177.584 0.262 0.000 1.153 230 A CA 0.122 52.248 52.037 0.148 0.000 0.756 230 A CB 0.104 19.160 19.000 0.092 0.000 0.813 230 A HN -0.017 nan 8.150 nan 0.000 0.471 231 E N 1.989 122.302 120.200 0.190 0.000 2.585 231 E HA 0.066 4.415 4.350 -0.001 0.000 0.252 231 E C -2.065 174.576 176.600 0.068 0.000 0.981 231 E CA -1.286 55.188 56.400 0.123 0.000 0.943 231 E CB 0.159 29.926 29.700 0.111 0.000 0.923 231 E HN 0.358 nan 8.360 nan 0.000 0.486 232 P HA 0.056 nan 4.420 nan 0.000 0.269 232 P C -2.400 174.835 177.300 -0.108 0.000 1.211 232 P CA -0.892 62.174 63.100 -0.056 0.000 0.781 232 P CB -0.529 31.119 31.700 -0.086 0.000 0.877 233 P HA 0.075 nan 4.420 nan 0.000 0.271 233 P C -0.324 176.887 177.300 -0.148 0.000 1.216 233 P CA -0.049 62.938 63.100 -0.189 0.000 0.771 233 P CB 0.248 31.798 31.700 -0.250 0.000 0.864 234 N N 1.800 120.466 118.700 -0.056 0.000 2.440 234 N HA 0.059 4.798 4.740 -0.001 0.000 0.265 234 N C -0.204 175.305 175.510 -0.001 0.000 1.239 234 N CA -0.195 52.847 53.050 -0.013 0.000 0.909 234 N CB 0.403 38.892 38.487 0.004 0.000 1.066 234 N HN 0.174 nan 8.380 nan 0.000 0.474 235 V N 4.076 124.012 119.914 0.036 0.000 2.405 235 V HA 0.114 4.234 4.120 -0.001 0.000 0.264 235 V C 0.696 176.827 176.094 0.062 0.000 1.048 235 V CA -0.437 61.908 62.300 0.075 0.000 0.966 235 V CB 0.264 32.166 31.823 0.131 0.000 1.015 235 V HN 0.443 nan 8.190 nan 0.000 0.477 236 L N 6.322 127.575 121.223 0.051 0.000 2.290 236 L HA 0.609 4.949 4.340 -0.001 0.000 0.284 236 L C -0.210 176.685 176.870 0.042 0.000 1.078 236 L CA -0.173 54.690 54.840 0.040 0.000 0.815 236 L CB 1.274 43.349 42.059 0.027 0.000 1.162 236 L HN 0.352 nan 8.230 nan 0.000 0.435 237 V N 2.231 122.169 119.914 0.040 0.000 3.007 237 V HA 0.510 4.629 4.120 -0.001 0.000 0.311 237 V C -0.411 175.698 176.094 0.026 0.000 1.120 237 V CA -0.287 62.033 62.300 0.033 0.000 0.980 237 V CB 2.896 34.741 31.823 0.036 0.000 1.033 237 V HN 0.823 nan 8.190 nan 0.000 0.429 238 S N 1.894 117.604 115.700 0.017 0.000 2.600 238 S HA 0.646 5.115 4.470 -0.001 0.000 0.300 238 S C -0.525 174.078 174.600 0.006 0.000 1.087 238 S CA -0.793 57.414 58.200 0.011 0.000 0.965 238 S CB 1.673 64.877 63.200 0.007 0.000 1.089 238 S HN 0.666 nan 8.310 nan 0.000 0.496 239 R N 1.574 122.077 120.500 0.005 0.000 2.643 239 R HA 0.197 4.536 4.340 -0.001 0.000 0.270 239 R C -1.659 174.640 176.300 -0.002 0.000 1.061 239 R CA -1.292 54.808 56.100 0.000 0.000 1.107 239 R CB -0.197 30.104 30.300 0.002 0.000 0.999 239 R HN 0.380 nan 8.270 nan 0.000 0.460 240 P HA -0.133 nan 4.420 nan 0.000 0.223 240 P C 0.569 177.867 177.300 -0.003 0.000 1.144 240 P CA 1.753 64.850 63.100 -0.005 0.000 0.783 240 P CB 0.039 31.734 31.700 -0.007 0.000 0.771 241 S N -1.952 113.746 115.700 -0.002 0.000 3.127 241 S HA -0.238 4.232 4.470 -0.001 0.000 0.281 241 S C 0.498 175.097 174.600 -0.002 0.000 1.293 241 S CA 1.446 59.645 58.200 -0.002 0.000 1.156 241 S CB -2.497 nan 63.200 nan 0.000 1.389 241 S HN 0.435 nan 8.310 nan 0.000 0.672 242 M N 1.280 120.879 119.600 -0.003 0.000 1.949 242 M HA 0.438 4.917 4.480 -0.001 0.000 0.234 242 M C -2.787 173.511 176.300 -0.004 0.000 0.855 242 M CA -1.321 53.977 55.300 -0.003 0.000 0.800 242 M CB 0.982 33.579 32.600 -0.004 0.000 1.697 242 M HN 0.007 nan 8.290 nan 0.000 0.357 243 P HA 0.013 nan 4.420 nan 0.000 0.262 243 P C -0.837 176.460 177.300 -0.006 0.000 1.151 243 P CA 0.748 63.846 63.100 -0.004 0.000 0.757 243 P CB -0.267 31.431 31.700 -0.002 0.000 0.754 244 F N -1.217 118.729 119.950 -0.008 0.000 2.629 244 F HA 0.733 5.259 4.527 -0.001 0.000 0.316 244 F C 1.031 176.823 175.800 -0.013 0.000 1.081 244 F CA -0.452 57.542 58.000 -0.010 0.000 0.954 244 F CB 0.986 39.980 39.000 -0.011 0.000 1.337 244 F HN 0.552 nan 8.300 nan 0.000 0.474 245 T N -0.783 113.763 114.554 -0.014 0.000 3.259 245 T HA 0.200 4.550 4.350 -0.001 0.000 0.190 245 T C 1.210 175.897 174.700 -0.022 0.000 0.797 245 T CA 1.474 63.563 62.100 -0.018 0.000 2.302 245 T CB -0.565 68.293 68.868 -0.016 0.000 1.952 245 T HN 0.677 nan 8.240 nan 0.000 0.414 246 E N 0.324 120.512 120.200 -0.019 0.000 2.122 246 E HA 0.181 4.530 4.350 -0.001 0.000 0.190 246 E C 2.638 179.229 176.600 -0.016 0.000 0.977 246 E CA 0.640 57.029 56.400 -0.018 0.000 0.820 246 E CB -0.052 29.638 29.700 -0.016 0.000 0.770 246 E HN 0.551 nan 8.360 nan 0.000 0.462 247 A N 1.092 123.903 122.820 -0.015 0.000 1.829 247 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 247 A C 2.355 179.930 177.584 -0.014 0.000 1.207 247 A CA 1.999 54.028 52.037 -0.013 0.000 0.622 247 A CB -0.693 18.300 19.000 -0.012 0.000 0.846 247 A HN 0.151 nan 8.150 nan 0.000 0.447 248 S N -0.991 114.700 115.700 -0.015 0.000 2.436 248 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 248 S C 1.976 176.562 174.600 -0.023 0.000 1.014 248 S CA 1.331 59.521 58.200 -0.017 0.000 0.950 248 S CB -0.337 62.854 63.200 -0.014 0.000 0.784 248 S HN 0.587 nan 8.310 nan 0.000 0.504 249 M N 1.180 120.764 119.600 -0.026 0.000 2.065 249 M HA -0.108 4.372 4.480 -0.001 0.000 0.259 249 M C 1.977 178.249 176.300 -0.047 0.000 1.071 249 M CA 1.602 56.879 55.300 -0.038 0.000 1.109 249 M CB -0.226 32.354 32.600 -0.033 0.000 1.313 249 M HN 0.178 nan 8.290 nan 0.000 0.408 250 M N -0.297 119.286 119.600 -0.028 0.000 2.159 250 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 250 M C 2.326 178.616 176.300 -0.018 0.000 1.063 250 M CA 1.698 56.988 55.300 -0.017 0.000 1.110 250 M CB -1.035 31.565 32.600 0.001 0.000 1.374 250 M HN 0.550 nan 8.290 nan 0.000 0.411 251 M N -0.259 119.330 119.600 -0.018 0.000 2.080 251 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 251 M C 2.188 178.476 176.300 -0.019 0.000 1.068 251 M CA 1.795 57.086 55.300 -0.015 0.000 1.109 251 M CB 0.014 32.605 32.600 -0.014 0.000 1.342 251 M HN 0.168 nan 8.290 nan 0.000 0.405 252 S N 0.830 116.513 115.700 -0.029 0.000 2.356 252 S HA -0.125 4.345 4.470 -0.001 0.000 0.223 252 S C 1.732 176.308 174.600 -0.040 0.000 1.032 252 S CA 1.341 59.522 58.200 -0.031 0.000 1.005 252 S CB -0.583 62.594 63.200 -0.040 0.000 0.867 252 S HN 0.452 nan 8.310 nan 0.000 0.449 253 L N 1.088 122.267 121.223 -0.073 0.000 2.013 253 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 253 L C 2.717 179.587 176.870 -0.001 0.000 1.073 253 L CA 1.355 56.147 54.840 -0.081 0.000 0.753 253 L CB -1.275 40.710 42.059 -0.124 0.000 0.890 253 L HN 0.296 nan 8.230 nan 0.000 0.432 254 T N -0.554 114.002 114.554 0.004 0.000 2.788 254 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 254 T C 2.302 177.004 174.700 0.004 0.000 1.044 254 T CA 1.860 63.968 62.100 0.014 0.000 1.139 254 T CB -0.214 68.657 68.868 0.006 0.000 0.867 254 T HN 0.490 nan 8.240 nan 0.000 0.454 255 K N 0.954 121.353 120.400 -0.001 0.000 2.155 255 K HA 0.190 4.509 4.320 -0.001 0.000 0.203 255 K C 2.068 178.674 176.600 0.011 0.000 1.052 255 K CA 1.111 57.397 56.287 -0.002 0.000 0.948 255 K CB -1.048 31.450 32.500 -0.003 0.000 0.728 255 K HN 0.316 nan 8.250 nan 0.000 0.448 256 L N 0.550 121.788 121.223 0.026 0.000 1.994 256 L HA 0.092 4.431 4.340 -0.001 0.000 0.208 256 L C 2.756 179.666 176.870 0.067 0.000 1.071 256 L CA 2.322 57.196 54.840 0.056 0.000 0.745 256 L CB -0.836 41.269 42.059 0.076 0.000 0.892 256 L HN 0.372 nan 8.230 nan 0.000 0.431 257 A N -0.546 122.318 122.820 0.072 0.000 1.892 257 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 257 A C 2.025 179.610 177.584 0.001 0.000 1.188 257 A CA 2.090 54.172 52.037 0.074 0.000 0.631 257 A CB -1.059 18.002 19.000 0.103 0.000 0.822 257 A HN 0.592 nan 8.150 nan 0.000 0.447 258 D N -0.360 120.020 120.400 -0.034 0.000 2.149 258 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 258 D C 1.920 178.175 176.300 -0.076 0.000 0.990 258 D CA 1.396 55.350 54.000 -0.077 0.000 0.839 258 D CB -0.261 40.498 40.800 -0.067 0.000 0.948 258 D HN 0.510 nan 8.370 nan 0.000 0.460 259 K N 0.593 120.967 120.400 -0.042 0.000 2.057 259 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 259 K C 2.093 178.643 176.600 -0.083 0.000 1.050 259 K CA 0.819 57.063 56.287 -0.071 0.000 0.935 259 K CB -0.001 32.504 32.500 0.007 0.000 0.715 259 K HN 0.236 nan 8.250 nan 0.000 0.439 260 E N 0.865 121.087 120.200 0.037 0.000 2.110 260 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 260 E C 2.066 178.692 176.600 0.042 0.000 0.988 260 E CA 0.931 57.391 56.400 0.100 0.000 0.804 260 E CB -0.143 29.622 29.700 0.108 0.000 0.745 260 E HN 0.235 nan 8.360 nan 0.000 0.458 261 L N 0.640 121.851 121.223 -0.020 0.000 2.131 261 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 261 L C 2.436 179.272 176.870 -0.055 0.000 1.092 261 L CA 0.552 55.365 54.840 -0.046 0.000 0.759 261 L CB -0.329 41.632 42.059 -0.162 0.000 0.903 261 L HN 0.026 nan 8.230 nan 0.000 0.435 262 V N -0.817 119.017 119.914 -0.133 0.000 2.261 262 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 262 V C 2.492 178.519 176.094 -0.112 0.000 1.047 262 V CA 1.709 63.908 62.300 -0.167 0.000 1.015 262 V CB -0.792 30.866 31.823 -0.275 0.000 0.642 262 V HN 0.465 nan 8.190 nan 0.000 0.446 263 H N -0.984 118.110 119.070 0.040 0.000 2.489 263 H HA -0.079 4.476 4.556 -0.001 0.000 0.293 263 H C 2.130 177.522 175.328 0.106 0.000 1.066 263 H CA 1.654 57.740 56.048 0.063 0.000 1.305 263 H CB -0.324 29.465 29.762 0.045 0.000 1.386 263 H HN 0.389 nan 8.280 nan 0.000 0.551 264 M N 0.424 120.138 119.600 0.190 0.000 2.213 264 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 264 M C 1.761 178.228 176.300 0.279 0.000 1.062 264 M CA 1.292 56.735 55.300 0.238 0.000 1.105 264 M CB -0.005 32.702 32.600 0.178 0.000 1.385 264 M HN 0.102 nan 8.290 nan 0.000 0.417 265 I N -0.620 120.048 120.570 0.163 0.000 2.439 265 I HA -0.105 4.065 4.170 -0.001 0.000 0.251 265 I C 2.436 178.614 176.117 0.102 0.000 1.139 265 I CA 1.048 62.418 61.300 0.117 0.000 1.438 265 I CB -0.767 37.285 38.000 0.085 0.000 1.085 265 I HN 0.404 nan 8.210 nan 0.000 0.427 266 G N 0.298 109.183 108.800 0.141 0.000 2.408 266 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 266 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 266 G C 1.421 176.399 174.900 0.130 0.000 1.150 266 G CA 0.338 45.513 45.100 0.125 0.000 0.776 266 G HN 0.541 nan 8.290 nan 0.000 0.542 267 W N 1.914 123.204 121.300 -0.017 0.000 2.381 267 W HA 0.157 4.817 4.660 -0.000 0.000 0.301 267 W C 2.541 178.973 176.519 -0.146 0.000 1.205 267 W CA 1.868 59.178 57.345 -0.058 0.000 1.285 267 W CB -0.234 29.199 29.460 -0.044 0.000 1.133 267 W HN 0.223 nan 8.180 nan 0.000 0.521 268 A N 1.113 123.716 122.820 -0.362 0.000 1.940 268 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 268 A C 1.972 179.010 177.584 -0.909 0.000 1.176 268 A CA 2.007 53.431 52.037 -1.022 0.000 0.631 268 A CB -0.784 17.730 19.000 -0.810 0.000 0.814 268 A HN 0.409 nan 8.150 nan 0.000 0.446 269 K N -0.350 119.842 120.400 -0.346 0.000 2.360 269 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 269 K C 1.411 177.959 176.600 -0.088 0.000 1.046 269 K CA 1.368 57.627 56.287 -0.048 0.000 0.945 269 K CB -0.110 32.414 32.500 0.041 0.000 0.750 269 K HN 0.442 nan 8.250 nan 0.000 0.464 270 K N 0.343 120.617 120.400 -0.210 0.000 2.393 270 K HA 0.115 4.434 4.320 -0.001 0.000 0.193 270 K C 0.197 176.652 176.600 -0.243 0.000 1.026 270 K CA -0.053 56.133 56.287 -0.170 0.000 1.064 270 K CB 0.428 32.848 32.500 -0.133 0.000 0.833 270 K HN -0.024 nan 8.250 nan 0.000 0.521 271 I N 3.264 123.595 120.570 -0.397 0.000 2.533 271 I HA 0.077 4.246 4.170 -0.001 0.000 0.284 271 I C -2.252 173.784 176.117 -0.136 0.000 1.109 271 I CA -3.052 58.040 61.300 -0.346 0.000 1.412 271 I CB -0.059 37.623 38.000 -0.532 0.000 1.396 271 I HN -0.217 nan 8.210 nan 0.000 0.543 272 P HA 0.079 nan 4.420 nan 0.000 0.262 272 P C 0.964 178.257 177.300 -0.012 0.000 1.182 272 P CA 0.837 63.907 63.100 -0.049 0.000 0.761 272 P CB 0.494 32.161 31.700 -0.056 0.000 0.795 273 G N 2.797 111.600 108.800 0.005 0.000 2.304 273 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.252 273 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.252 273 G C 0.943 175.868 174.900 0.043 0.000 1.014 273 G CA 0.336 45.445 45.100 0.015 0.000 0.619 273 G HN 0.502 nan 8.290 nan 0.000 0.525 274 F N 2.137 122.032 119.950 -0.092 0.000 2.126 274 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 274 F C 2.685 178.446 175.800 -0.065 0.000 1.096 274 F CA 3.055 61.001 58.000 -0.091 0.000 1.255 274 F CB -0.201 38.714 39.000 -0.142 0.000 0.997 274 F HN 0.520 nan 8.300 nan 0.000 0.479 275 V N -2.401 117.547 119.914 0.057 0.000 3.380 275 V HA -0.031 4.089 4.120 -0.001 0.000 0.268 275 V C 1.343 177.391 176.094 -0.078 0.000 1.168 275 V CA 1.407 63.690 62.300 -0.029 0.000 1.156 275 V CB -0.709 31.138 31.823 0.039 0.000 0.785 275 V HN 0.234 nan 8.190 nan 0.000 0.487 276 E N 0.418 120.574 120.200 -0.073 0.000 2.479 276 E HA 0.374 4.723 4.350 -0.001 0.000 0.193 276 E C 0.420 176.961 176.600 -0.099 0.000 1.049 276 E CA -0.078 56.282 56.400 -0.067 0.000 0.870 276 E CB 0.071 29.748 29.700 -0.038 0.000 0.944 276 E HN 0.664 nan 8.360 nan 0.000 0.492 277 L N 0.774 121.893 121.223 -0.173 0.000 2.421 277 L HA 0.256 4.595 4.340 -0.001 0.000 0.263 277 L C 0.723 177.481 176.870 -0.186 0.000 1.122 277 L CA -0.780 53.940 54.840 -0.200 0.000 0.804 277 L CB 1.009 42.867 42.059 -0.336 0.000 1.150 277 L HN 0.038 nan 8.230 nan 0.000 0.457 278 S N 0.876 116.490 115.700 -0.143 0.000 2.584 278 S HA 0.028 4.497 4.470 -0.001 0.000 0.270 278 S C 0.803 175.318 174.600 -0.140 0.000 1.346 278 S CA -0.566 57.566 58.200 -0.112 0.000 1.018 278 S CB 0.793 63.944 63.200 -0.081 0.000 0.899 278 S HN 0.553 nan 8.310 nan 0.000 0.542 279 L N 1.400 122.562 121.223 -0.102 0.000 2.131 279 L HA 0.052 4.391 4.340 -0.001 0.000 0.210 279 L C 2.081 178.910 176.870 -0.068 0.000 1.092 279 L CA 1.413 56.201 54.840 -0.086 0.000 0.759 279 L CB -1.043 40.989 42.059 -0.046 0.000 0.903 279 L HN 0.847 nan 8.230 nan 0.000 0.435 280 L N -0.757 120.432 121.223 -0.057 0.000 2.046 280 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 280 L C 1.999 178.844 176.870 -0.042 0.000 1.077 280 L CA 1.811 56.629 54.840 -0.037 0.000 0.747 280 L CB -0.854 41.184 42.059 -0.035 0.000 0.896 280 L HN 0.263 nan 8.230 nan 0.000 0.432 281 D N -0.879 119.473 120.400 -0.079 0.000 2.097 281 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 281 D C 2.198 178.436 176.300 -0.103 0.000 0.984 281 D CA 1.239 55.188 54.000 -0.084 0.000 0.826 281 D CB -0.129 40.604 40.800 -0.112 0.000 0.973 281 D HN 0.480 nan 8.370 nan 0.000 0.460 282 Q N 0.221 119.882 119.800 -0.231 0.000 2.077 282 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 282 Q C 2.374 178.419 176.000 0.075 0.000 0.989 282 Q CA 1.175 56.807 55.803 -0.284 0.000 0.853 282 Q CB -0.201 28.252 28.738 -0.475 0.000 0.907 282 Q HN 0.159 nan 8.270 nan 0.000 0.418 283 V N 0.935 120.877 119.914 0.048 0.000 2.261 283 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 283 V C 2.241 178.412 176.094 0.128 0.000 1.047 283 V CA 1.979 64.341 62.300 0.103 0.000 1.015 283 V CB -0.538 31.324 31.823 0.065 0.000 0.642 283 V HN 0.311 nan 8.190 nan 0.000 0.446 284 R N -0.497 120.059 120.500 0.094 0.000 2.096 284 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 284 R C 2.277 178.668 176.300 0.152 0.000 1.127 284 R CA 1.360 57.531 56.100 0.118 0.000 0.968 284 R CB -0.451 29.897 30.300 0.079 0.000 0.861 284 R HN 0.436 nan 8.270 nan 0.000 0.440 285 L N 0.475 121.794 121.223 0.160 0.000 2.017 285 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 285 L C 2.424 179.437 176.870 0.239 0.000 1.073 285 L CA 1.345 56.307 54.840 0.202 0.000 0.745 285 L CB -0.480 41.737 42.059 0.262 0.000 0.894 285 L HN 0.206 nan 8.230 nan 0.000 0.432 286 L N -0.479 120.918 121.223 0.290 0.000 2.046 286 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 286 L C 2.612 179.699 176.870 0.361 0.000 1.077 286 L CA 1.307 56.330 54.840 0.306 0.000 0.747 286 L CB -0.486 41.748 42.059 0.292 0.000 0.896 286 L HN 0.317 nan 8.230 nan 0.000 0.432 287 E N -0.547 119.843 120.200 0.316 0.000 2.153 287 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 287 E C 2.082 178.857 176.600 0.292 0.000 0.988 287 E CA 1.489 58.111 56.400 0.369 0.000 0.811 287 E CB -0.033 29.820 29.700 0.255 0.000 0.746 287 E HN 0.393 nan 8.360 nan 0.000 0.466 288 S N -0.017 115.786 115.700 0.172 0.000 2.524 288 S HA -0.026 4.443 4.470 -0.001 0.000 0.216 288 S C 1.808 176.386 174.600 -0.037 0.000 0.987 288 S CA 0.483 58.710 58.200 0.045 0.000 0.909 288 S CB 0.280 63.514 63.200 0.057 0.000 0.781 288 S HN 0.506 nan 8.310 nan 0.000 0.521 289 C N 0.673 119.996 119.300 0.038 0.000 3.183 289 C HA 0.364 4.824 4.460 -0.001 0.000 0.285 289 C C 2.292 177.299 174.990 0.028 0.000 1.313 289 C CA -1.119 57.904 59.018 0.009 0.000 1.711 289 C CB -1.710 26.090 27.740 0.100 0.000 2.135 289 C HN 0.808 nan 8.230 nan 0.000 0.651 290 W N 1.613 122.969 121.300 0.092 0.000 2.318 290 W HA -0.225 4.435 4.660 -0.001 0.000 0.313 290 W C 1.990 178.548 176.519 0.065 0.000 1.221 290 W CA 1.477 58.871 57.345 0.082 0.000 1.266 290 W CB -1.268 28.241 29.460 0.081 0.000 1.150 290 W HN 0.361 nan 8.180 nan 0.000 0.496 291 M N 1.993 121.226 119.600 -0.611 0.000 2.132 291 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 291 M C 2.102 178.329 176.300 -0.122 0.000 1.065 291 M CA 2.134 57.188 55.300 -0.410 0.000 1.122 291 M CB -0.732 31.380 32.600 -0.814 0.000 1.365 291 M HN 0.056 nan 8.290 nan 0.000 0.411 292 E N -0.979 119.145 120.200 -0.126 0.000 2.085 292 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 292 E C 1.926 178.542 176.600 0.027 0.000 0.994 292 E CA 1.761 58.149 56.400 -0.021 0.000 0.801 292 E CB -0.329 29.366 29.700 -0.009 0.000 0.743 292 E HN 0.390 nan 8.360 nan 0.000 0.453 293 V N 1.429 121.368 119.914 0.041 0.000 2.295 293 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 293 V C 2.325 178.426 176.094 0.012 0.000 1.049 293 V CA 1.467 63.774 62.300 0.011 0.000 1.024 293 V CB -0.466 31.372 31.823 0.024 0.000 0.648 293 V HN 0.289 nan 8.190 nan 0.000 0.447 294 L N -1.111 120.166 121.223 0.090 0.000 2.012 294 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 294 L C 2.590 179.503 176.870 0.072 0.000 1.073 294 L CA 1.983 56.890 54.840 0.111 0.000 0.748 294 L CB -0.500 41.690 42.059 0.218 0.000 0.891 294 L HN 0.331 nan 8.230 nan 0.000 0.431 295 M N -1.226 118.413 119.600 0.065 0.000 2.117 295 M HA -0.208 4.271 4.480 -0.001 0.000 0.262 295 M C 2.358 178.692 176.300 0.056 0.000 1.065 295 M CA 1.414 56.741 55.300 0.044 0.000 1.114 295 M CB -0.402 32.228 32.600 0.050 0.000 1.361 295 M HN 0.114 nan 8.290 nan 0.000 0.408 296 V N 0.249 120.213 119.914 0.084 0.000 2.515 296 V HA -0.129 3.991 4.120 -0.001 0.000 0.250 296 V C 2.249 178.441 176.094 0.163 0.000 1.058 296 V CA 2.258 64.638 62.300 0.134 0.000 1.064 296 V CB -0.789 31.106 31.823 0.119 0.000 0.675 296 V HN 0.584 nan 8.190 nan 0.000 0.461 297 G N -0.254 108.619 108.800 0.123 0.000 2.408 297 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 297 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 297 G C 1.502 176.434 174.900 0.054 0.000 1.150 297 G CA 1.042 46.230 45.100 0.148 0.000 0.776 297 G HN 0.500 nan 8.290 nan 0.000 0.542 298 L N 0.520 121.726 121.223 -0.028 0.000 2.046 298 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 298 L C 2.761 179.536 176.870 -0.158 0.000 1.077 298 L CA 1.720 56.455 54.840 -0.175 0.000 0.747 298 L CB -0.545 41.326 42.059 -0.313 0.000 0.896 298 L HN 0.257 nan 8.230 nan 0.000 0.432 299 M N -1.817 117.749 119.600 -0.056 0.000 2.080 299 M HA -0.277 4.203 4.480 -0.001 0.000 0.260 299 M C 2.250 178.530 176.300 -0.034 0.000 1.068 299 M CA 2.428 57.727 55.300 -0.001 0.000 1.109 299 M CB -0.885 31.809 32.600 0.156 0.000 1.342 299 M HN 0.579 nan 8.290 nan 0.000 0.405 300 W N 1.660 122.791 121.300 -0.282 0.000 2.363 300 W HA -0.193 4.467 4.660 -0.000 0.000 0.296 300 W C 2.035 178.359 176.519 -0.323 0.000 1.212 300 W CA 1.441 58.516 57.345 -0.450 0.000 1.260 300 W CB -0.262 28.636 29.460 -0.937 0.000 1.131 300 W HN 0.188 nan 8.180 nan 0.000 0.530 301 R N 0.026 120.336 120.500 -0.317 0.000 2.092 301 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 301 R C 2.282 178.408 176.300 -0.289 0.000 1.119 301 R CA 1.849 57.749 56.100 -0.334 0.000 0.970 301 R CB -0.571 29.639 30.300 -0.151 0.000 0.864 301 R HN 0.022 nan 8.270 nan 0.000 0.440 302 S N 0.847 116.410 115.700 -0.229 0.000 2.527 302 S HA 0.010 4.479 4.470 -0.001 0.000 0.222 302 S C 1.697 176.176 174.600 -0.201 0.000 0.985 302 S CA 0.072 58.182 58.200 -0.149 0.000 0.921 302 S CB -0.023 63.085 63.200 -0.153 0.000 0.772 302 S HN 0.251 nan 8.310 nan 0.000 0.529 303 I N 2.302 122.688 120.570 -0.307 0.000 2.145 303 I HA -0.275 3.894 4.170 -0.001 0.000 0.244 303 I C 0.759 176.682 176.117 -0.323 0.000 1.075 303 I CA 1.592 62.723 61.300 -0.282 0.000 1.332 303 I CB 0.041 37.806 38.000 -0.391 0.000 1.033 303 I HN 0.149 nan 8.210 nan 0.000 0.410 304 D N -0.313 119.769 120.400 -0.529 0.000 2.336 304 D HA 0.077 4.717 4.640 -0.001 0.000 0.228 304 D C -0.264 175.619 176.300 -0.695 0.000 1.120 304 D CA 0.388 54.042 54.000 -0.576 0.000 0.839 304 D CB -0.057 40.356 40.800 -0.644 0.000 0.932 304 D HN 0.478 nan 8.370 nan 0.000 0.509 305 H N 0.309 119.299 119.070 -0.133 0.000 2.380 305 H HA 0.257 4.813 4.556 0.000 0.000 0.231 305 H C -2.477 172.804 175.328 -0.079 0.000 1.415 305 H CA -1.916 54.071 56.048 -0.101 0.000 1.433 305 H CB 0.522 30.219 29.762 -0.108 0.000 1.544 305 H HN -0.095 nan 8.280 nan 0.000 0.503 306 P HA -0.015 nan 4.420 nan 0.000 0.263 306 P C 1.294 178.606 177.300 0.020 0.000 1.175 306 P CA 1.505 64.607 63.100 0.004 0.000 0.761 306 P CB 0.614 32.311 31.700 -0.005 0.000 0.794 307 G N 1.491 110.298 108.800 0.011 0.000 2.212 307 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.266 307 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.266 307 G C 0.154 175.067 174.900 0.022 0.000 0.978 307 G CA 0.394 45.506 45.100 0.020 0.000 0.632 307 G HN 0.587 nan 8.290 nan 0.000 0.537 308 K N -0.753 119.654 120.400 0.011 0.000 2.340 308 K HA 0.779 5.098 4.320 -0.001 0.000 0.244 308 K C -0.506 176.060 176.600 -0.056 0.000 0.973 308 K CA -0.901 55.385 56.287 -0.002 0.000 0.828 308 K CB 1.709 34.202 32.500 -0.011 0.000 1.226 308 K HN 0.072 nan 8.250 nan 0.000 0.437 309 L N 3.452 124.618 121.223 -0.095 0.000 2.295 309 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 309 L C -0.561 176.197 176.870 -0.185 0.000 1.018 309 L CA -0.689 53.988 54.840 -0.271 0.000 0.841 309 L CB 0.970 42.717 42.059 -0.519 0.000 1.218 309 L HN 0.418 nan 8.230 nan 0.000 0.424 310 I N 3.555 124.004 120.570 -0.201 0.000 2.278 310 I HA 0.019 4.189 4.170 -0.001 0.000 0.300 310 I C 0.879 176.925 176.117 -0.119 0.000 1.174 310 I CA 0.323 61.564 61.300 -0.098 0.000 1.347 310 I CB -0.457 37.499 38.000 -0.073 0.000 1.473 310 I HN 0.601 nan 8.210 nan 0.000 0.595 311 F N 3.310 123.230 119.950 -0.050 0.000 2.365 311 F HA 0.101 4.627 4.527 -0.001 0.000 0.300 311 F C 1.312 177.108 175.800 -0.007 0.000 1.090 311 F CA 0.537 58.522 58.000 -0.025 0.000 1.408 311 F CB 0.198 39.191 39.000 -0.011 0.000 1.060 311 F HN 0.550 nan 8.300 nan 0.000 0.534 312 A N -1.368 121.541 122.820 0.150 0.000 2.599 312 A HA 0.435 4.754 4.320 -0.001 0.000 0.294 312 A C -2.142 175.468 177.584 0.043 0.000 1.055 312 A CA -1.025 51.062 52.037 0.084 0.000 0.683 312 A CB 0.221 19.275 19.000 0.089 0.000 1.278 312 A HN -0.188 nan 8.150 nan 0.000 0.412 313 P HA 0.006 nan 4.420 nan 0.000 0.218 313 P C 0.657 177.951 177.300 -0.009 0.000 1.146 313 P CA 2.292 65.387 63.100 -0.008 0.000 0.813 313 P CB 0.011 31.705 31.700 -0.009 0.000 0.778 314 D N -0.398 120.007 120.400 0.008 0.000 3.008 314 D HA 0.411 5.050 4.640 -0.001 0.000 0.312 314 D C -0.189 176.123 176.300 0.019 0.000 1.361 314 D CA -0.254 53.749 54.000 0.005 0.000 0.858 314 D CB -0.462 40.341 40.800 0.004 0.000 1.098 314 D HN 0.029 nan 8.370 nan 0.000 0.482 315 L N 0.103 121.347 121.223 0.034 0.000 2.408 315 L HA 0.299 4.639 4.340 -0.001 0.000 0.260 315 L C -1.565 175.368 176.870 0.104 0.000 1.305 315 L CA -0.691 54.186 54.840 0.061 0.000 0.850 315 L CB 1.224 43.324 42.059 0.068 0.000 1.004 315 L HN 0.044 nan 8.230 nan 0.000 0.506 316 V N 4.604 124.555 119.914 0.061 0.000 2.293 316 V HA 0.463 4.582 4.120 -0.001 0.000 0.275 316 V C 0.189 176.328 176.094 0.075 0.000 1.021 316 V CA -0.409 61.921 62.300 0.050 0.000 0.815 316 V CB 1.477 33.278 31.823 -0.037 0.000 1.025 316 V HN 0.443 nan 8.190 nan 0.000 0.448 317 L N 3.597 124.910 121.223 0.149 0.000 2.289 317 L HA 0.543 4.883 4.340 -0.001 0.000 0.285 317 L C 0.110 177.066 176.870 0.142 0.000 1.049 317 L CA -0.409 54.531 54.840 0.167 0.000 0.804 317 L CB 1.478 43.705 42.059 0.281 0.000 1.195 317 L HN 0.496 nan 8.230 nan 0.000 0.428 318 D N 2.077 122.549 120.400 0.120 0.000 2.329 318 D HA 0.083 4.723 4.640 -0.001 0.000 0.246 318 D C 1.104 177.502 176.300 0.164 0.000 1.111 318 D CA -0.292 53.768 54.000 0.100 0.000 0.941 318 D CB 1.250 42.087 40.800 0.062 0.000 1.169 318 D HN 0.378 nan 8.370 nan 0.000 0.441 319 R N 1.119 121.703 120.500 0.139 0.000 2.112 319 R HA -0.187 4.153 4.340 -0.001 0.000 0.242 319 R C 0.628 177.028 176.300 0.167 0.000 1.137 319 R CA 1.812 58.022 56.100 0.184 0.000 0.944 319 R CB -0.246 30.121 30.300 0.111 0.000 0.857 319 R HN 0.541 nan 8.270 nan 0.000 0.435 320 D N 0.384 120.841 120.400 0.095 0.000 2.378 320 D HA -0.093 4.546 4.640 -0.001 0.000 0.222 320 D C 1.072 177.398 176.300 0.043 0.000 0.980 320 D CA 0.768 54.800 54.000 0.054 0.000 0.907 320 D CB -0.051 40.769 40.800 0.034 0.000 0.899 320 D HN 0.494 nan 8.370 nan 0.000 0.527 321 E N -0.105 120.143 120.200 0.079 0.000 2.502 321 E HA 0.038 4.388 4.350 -0.001 0.000 0.194 321 E C 1.839 178.439 176.600 -0.001 0.000 1.062 321 E CA 0.049 56.482 56.400 0.056 0.000 0.867 321 E CB 0.159 29.915 29.700 0.093 0.000 0.888 321 E HN 0.173 nan 8.360 nan 0.000 0.510 322 G N 2.036 110.791 108.800 -0.075 0.000 2.920 322 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.208 322 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.208 322 G C 1.376 176.100 174.900 -0.294 0.000 1.159 322 G CA 0.017 44.859 45.100 -0.430 0.000 0.784 322 G HN 0.202 nan 8.290 nan 0.000 0.535 323 K N -0.381 119.935 120.400 -0.139 0.000 2.366 323 K HA 0.031 4.351 4.320 -0.001 0.000 0.198 323 K C 1.896 178.449 176.600 -0.078 0.000 1.044 323 K CA 0.786 57.017 56.287 -0.093 0.000 0.973 323 K CB -0.541 31.930 32.500 -0.049 0.000 0.767 323 K HN 0.199 nan 8.250 nan 0.000 0.475 324 C N 1.451 120.703 119.300 -0.080 0.000 2.440 324 C HA 0.061 4.520 4.460 -0.001 0.000 0.278 324 C C 1.466 176.420 174.990 -0.059 0.000 1.295 324 C CA -0.382 58.602 59.018 -0.057 0.000 1.738 324 C CB -0.473 27.241 27.740 -0.044 0.000 1.987 324 C HN 0.217 nan 8.230 nan 0.000 0.492 325 V N 0.314 120.175 119.914 -0.089 0.000 3.134 325 V HA 0.480 4.600 4.120 -0.001 0.000 0.313 325 V C 0.678 176.762 176.094 -0.017 0.000 1.069 325 V CA 0.086 62.357 62.300 -0.048 0.000 1.048 325 V CB 0.432 32.230 31.823 -0.042 0.000 1.119 325 V HN 0.416 nan 8.190 nan 0.000 0.461 326 E N 1.385 121.612 120.200 0.045 0.000 2.127 326 E HA 0.394 4.744 4.350 -0.001 0.000 0.295 326 E C 1.087 177.787 176.600 0.167 0.000 1.155 326 E CA 0.358 56.803 56.400 0.076 0.000 1.201 326 E CB -0.881 28.844 29.700 0.041 0.000 1.083 326 E HN 2.031 nan 8.360 nan 0.000 0.472 327 G N 0.948 109.773 108.800 0.043 0.000 2.368 327 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.290 327 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.290 327 G C 0.582 175.378 174.900 -0.174 0.000 1.098 327 G CA 0.241 45.333 45.100 -0.012 0.000 1.073 327 G HN 0.915 nan 8.290 nan 0.000 0.511 328 I N -0.724 119.684 120.570 -0.271 0.000 4.139 328 I HA 0.215 4.384 4.170 -0.001 0.000 0.335 328 I C 2.197 178.051 176.117 -0.438 0.000 1.327 328 I CA -0.135 60.872 61.300 -0.489 0.000 1.112 328 I CB 0.228 37.957 38.000 -0.452 0.000 1.058 328 I HN 0.347 nan 8.210 nan 0.000 0.396 329 L N 1.368 122.409 121.223 -0.303 0.000 2.141 329 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 329 L C 2.239 179.095 176.870 -0.024 0.000 1.094 329 L CA 2.109 56.848 54.840 -0.169 0.000 0.763 329 L CB -0.331 41.663 42.059 -0.109 0.000 0.908 329 L HN 0.350 nan 8.230 nan 0.000 0.437 330 E N -1.098 119.074 120.200 -0.047 0.000 2.158 330 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 330 E C 1.947 178.562 176.600 0.025 0.000 0.982 330 E CA 1.008 57.407 56.400 -0.002 0.000 0.823 330 E CB -0.344 29.349 29.700 -0.013 0.000 0.766 330 E HN 0.372 nan 8.360 nan 0.000 0.468 331 I N 0.531 121.097 120.570 -0.006 0.000 2.353 331 I HA -0.135 4.035 4.170 -0.001 0.000 0.248 331 I C 1.901 178.155 176.117 0.229 0.000 1.119 331 I CA 0.979 62.313 61.300 0.056 0.000 1.417 331 I CB -1.019 36.973 38.000 -0.014 0.000 1.078 331 I HN 0.074 nan 8.210 nan 0.000 0.421 332 F N 1.816 121.758 119.950 -0.013 0.000 2.234 332 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 332 F C 2.263 178.072 175.800 0.015 0.000 1.087 332 F CA 0.967 58.983 58.000 0.028 0.000 1.340 332 F CB -0.818 38.210 39.000 0.046 0.000 1.031 332 F HN 0.149 nan 8.300 nan 0.000 0.500 333 D N -0.616 119.900 120.400 0.194 0.000 2.149 333 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 333 D C 2.440 178.778 176.300 0.062 0.000 0.972 333 D CA 0.916 54.976 54.000 0.101 0.000 0.835 333 D CB -0.307 40.535 40.800 0.070 0.000 0.966 333 D HN 0.217 nan 8.370 nan 0.000 0.476 334 M N -0.032 119.611 119.600 0.070 0.000 2.080 334 M HA -0.128 4.352 4.480 -0.001 0.000 0.260 334 M C 2.229 178.551 176.300 0.036 0.000 1.068 334 M CA 1.179 56.512 55.300 0.055 0.000 1.109 334 M CB -0.361 32.284 32.600 0.075 0.000 1.342 334 M HN -0.002 nan 8.290 nan 0.000 0.405 335 L N -0.042 121.203 121.223 0.038 0.000 2.083 335 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 335 L C 2.341 179.197 176.870 -0.023 0.000 1.083 335 L CA 1.062 55.900 54.840 -0.003 0.000 0.752 335 L CB -0.546 41.471 42.059 -0.070 0.000 0.899 335 L HN 0.302 nan 8.230 nan 0.000 0.433 336 L N -0.905 120.309 121.223 -0.016 0.000 2.109 336 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 336 L C 2.798 179.658 176.870 -0.017 0.000 1.086 336 L CA 0.951 55.779 54.840 -0.021 0.000 0.760 336 L CB -0.603 41.456 42.059 0.000 0.000 0.910 336 L HN 0.198 nan 8.230 nan 0.000 0.437 337 A N -0.374 122.435 122.820 -0.019 0.000 1.873 337 A HA -0.181 4.138 4.320 -0.001 0.000 0.215 337 A C 2.365 179.900 177.584 -0.081 0.000 1.186 337 A CA 2.231 54.239 52.037 -0.049 0.000 0.616 337 A CB -0.952 18.016 19.000 -0.053 0.000 0.823 337 A HN 0.357 nan 8.150 nan 0.000 0.442 338 T N 0.155 114.666 114.554 -0.072 0.000 2.684 338 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 338 T C 1.993 176.666 174.700 -0.046 0.000 1.036 338 T CA 2.037 64.068 62.100 -0.115 0.000 1.148 338 T CB -0.710 68.138 68.868 -0.034 0.000 0.863 338 T HN 0.569 nan 8.240 nan 0.000 0.436 339 T N 2.025 116.618 114.554 0.065 0.000 2.720 339 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 339 T C 2.397 177.141 174.700 0.072 0.000 1.037 339 T CA 1.521 63.701 62.100 0.133 0.000 1.144 339 T CB -0.478 68.411 68.868 0.035 0.000 0.864 339 T HN 0.337 nan 8.240 nan 0.000 0.444 340 S N 1.003 116.701 115.700 -0.004 0.000 2.399 340 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 340 S C 2.207 176.785 174.600 -0.036 0.000 1.022 340 S CA 0.671 58.860 58.200 -0.019 0.000 0.983 340 S CB -0.166 63.012 63.200 -0.036 0.000 0.803 340 S HN 0.370 nan 8.310 nan 0.000 0.480 341 R N 0.637 121.071 120.500 -0.111 0.000 2.081 341 R HA 0.009 4.349 4.340 -0.001 0.000 0.235 341 R C 1.813 178.046 176.300 -0.111 0.000 1.131 341 R CA 1.043 57.038 56.100 -0.175 0.000 0.960 341 R CB -1.076 29.031 30.300 -0.323 0.000 0.856 341 R HN 0.410 nan 8.270 nan 0.000 0.436 342 F N 1.160 121.120 119.950 0.016 0.000 2.126 342 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 342 F C 2.693 178.511 175.800 0.030 0.000 1.096 342 F CA 1.262 59.292 58.000 0.050 0.000 1.255 342 F CB -0.602 38.450 39.000 0.088 0.000 0.997 342 F HN 0.027 nan 8.300 nan 0.000 0.479 343 R N 0.697 121.299 120.500 0.170 0.000 2.075 343 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 343 R C 2.011 178.338 176.300 0.045 0.000 1.126 343 R CA 1.857 57.995 56.100 0.063 0.000 0.963 343 R CB -0.327 29.972 30.300 -0.002 0.000 0.858 343 R HN 0.283 nan 8.270 nan 0.000 0.435 344 E N 0.420 120.637 120.200 0.028 0.000 2.118 344 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 344 E C 1.859 178.478 176.600 0.031 0.000 0.992 344 E CA 1.360 57.767 56.400 0.011 0.000 0.804 344 E CB -0.049 29.643 29.700 -0.013 0.000 0.741 344 E HN 0.367 nan 8.360 nan 0.000 0.458 345 L N 0.255 121.517 121.223 0.064 0.000 2.552 345 L HA 0.016 4.356 4.340 -0.001 0.000 0.227 345 L C 0.147 177.076 176.870 0.098 0.000 1.146 345 L CA 0.267 55.156 54.840 0.081 0.000 0.858 345 L CB -0.132 41.995 42.059 0.113 0.000 0.969 345 L HN 0.038 nan 8.230 nan 0.000 0.451 346 K N 0.595 121.056 120.400 0.100 0.000 3.162 346 K HA -0.196 4.124 4.320 -0.001 0.000 0.268 346 K C -0.097 176.590 176.600 0.145 0.000 1.062 346 K CA 0.069 56.411 56.287 0.092 0.000 0.769 346 K CB -1.592 30.942 32.500 0.057 0.000 1.274 346 K HN 0.081 nan 8.250 nan 0.000 0.478 347 L N 1.920 123.276 121.223 0.221 0.000 2.628 347 L HA -0.099 4.241 4.340 -0.001 0.000 0.274 347 L C 0.578 177.623 176.870 0.292 0.000 1.209 347 L CA 1.165 56.164 54.840 0.264 0.000 0.930 347 L CB 0.388 42.636 42.059 0.315 0.000 1.183 347 L HN 0.104 nan 8.230 nan 0.000 0.492 348 Q N 4.088 124.004 119.800 0.194 0.000 2.227 348 Q HA 0.060 4.400 4.340 -0.001 0.000 0.245 348 Q C 0.926 176.993 176.000 0.113 0.000 0.926 348 Q CA -0.311 55.612 55.803 0.200 0.000 0.895 348 Q CB 0.933 29.736 28.738 0.108 0.000 1.230 348 Q HN 0.768 nan 8.270 nan 0.000 0.450 349 H N 2.252 121.344 119.070 0.035 0.000 2.319 349 H HA -0.143 4.413 4.556 -0.001 0.000 0.297 349 H C 1.082 176.307 175.328 -0.172 0.000 1.097 349 H CA 1.916 57.826 56.048 -0.230 0.000 1.285 349 H CB 0.615 30.413 29.762 0.061 0.000 1.368 349 H HN 0.465 nan 8.280 nan 0.000 0.495 350 K N 0.229 120.548 120.400 -0.135 0.000 2.097 350 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 350 K C 2.190 178.713 176.600 -0.128 0.000 1.049 350 K CA 1.551 57.756 56.287 -0.138 0.000 0.933 350 K CB 0.011 32.503 32.500 -0.013 0.000 0.717 350 K HN 0.539 nan 8.250 nan 0.000 0.442 351 E N -0.019 120.131 120.200 -0.083 0.000 2.072 351 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 351 E C 1.886 178.413 176.600 -0.122 0.000 0.985 351 E CA 1.026 57.394 56.400 -0.053 0.000 0.801 351 E CB -0.233 29.475 29.700 0.013 0.000 0.750 351 E HN 0.315 nan 8.360 nan 0.000 0.452 352 Y N 1.917 121.997 120.300 -0.367 0.000 2.207 352 Y HA -0.236 4.314 4.550 -0.001 0.000 0.287 352 Y C 1.814 177.460 175.900 -0.422 0.000 1.156 352 Y CA 1.393 59.182 58.100 -0.518 0.000 1.182 352 Y CB -0.284 37.553 38.460 -1.039 0.000 0.979 352 Y HN -0.060 nan 8.280 nan 0.000 0.521 353 L N -1.160 119.685 121.223 -0.630 0.000 2.046 353 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 353 L C 2.650 179.329 176.870 -0.317 0.000 1.077 353 L CA 1.384 55.888 54.840 -0.560 0.000 0.747 353 L CB -1.052 40.783 42.059 -0.372 0.000 0.896 353 L HN 0.319 nan 8.230 nan 0.000 0.432 354 C N -1.064 118.111 119.300 -0.209 0.000 2.446 354 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 354 C C 2.851 177.782 174.990 -0.099 0.000 1.275 354 C CA 0.302 59.258 59.018 -0.103 0.000 1.727 354 C CB -0.463 27.252 27.740 -0.043 0.000 2.010 354 C HN 0.336 nan 8.230 nan 0.000 0.486 355 V N 1.144 120.978 119.914 -0.134 0.000 2.343 355 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 355 V C 2.511 178.546 176.094 -0.097 0.000 1.051 355 V CA 2.154 64.408 62.300 -0.076 0.000 1.036 355 V CB -0.643 31.157 31.823 -0.040 0.000 0.654 355 V HN 0.577 nan 8.190 nan 0.000 0.451 356 K N 0.090 120.340 120.400 -0.251 0.000 2.097 356 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 356 K C 2.152 178.819 176.600 0.111 0.000 1.050 356 K CA 1.381 57.570 56.287 -0.164 0.000 0.938 356 K CB -0.287 31.929 32.500 -0.473 0.000 0.718 356 K HN 0.439 nan 8.250 nan 0.000 0.442 357 A N 0.754 123.630 122.820 0.093 0.000 1.930 357 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 357 A C 2.044 179.655 177.584 0.044 0.000 1.175 357 A CA 1.344 53.434 52.037 0.090 0.000 0.627 357 A CB -0.380 18.610 19.000 -0.017 0.000 0.815 357 A HN 0.312 nan 8.150 nan 0.000 0.443 358 M N -0.803 118.814 119.600 0.030 0.000 2.175 358 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 358 M C 1.985 178.320 176.300 0.059 0.000 1.063 358 M CA 1.295 56.617 55.300 0.036 0.000 1.119 358 M CB -0.437 32.182 32.600 0.031 0.000 1.377 358 M HN 0.393 nan 8.290 nan 0.000 0.415 359 I N 0.045 120.659 120.570 0.074 0.000 2.226 359 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 359 I C 2.374 178.557 176.117 0.111 0.000 1.100 359 I CA 1.025 62.377 61.300 0.087 0.000 1.374 359 I CB -0.335 37.716 38.000 0.086 0.000 1.057 359 I HN 0.268 nan 8.210 nan 0.000 0.413 360 L N 0.591 121.904 121.223 0.150 0.000 2.017 360 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 360 L C 2.198 179.138 176.870 0.117 0.000 1.073 360 L CA 1.905 56.831 54.840 0.143 0.000 0.745 360 L CB -0.381 41.719 42.059 0.068 0.000 0.894 360 L HN 0.121 nan 8.230 nan 0.000 0.432 361 L N -0.438 120.836 121.223 0.084 0.000 2.313 361 L HA -0.041 4.298 4.340 -0.001 0.000 0.214 361 L C 1.503 178.415 176.870 0.071 0.000 1.119 361 L CA 0.819 55.711 54.840 0.087 0.000 0.809 361 L CB -0.537 41.558 42.059 0.061 0.000 0.933 361 L HN 0.363 nan 8.230 nan 0.000 0.449 362 N N -0.568 118.169 118.700 0.063 0.000 2.276 362 N HA -0.004 4.735 4.740 -0.001 0.000 0.212 362 N C 0.405 175.948 175.510 0.054 0.000 1.127 362 N CA -0.043 53.037 53.050 0.050 0.000 0.834 362 N CB 0.270 38.783 38.487 0.043 0.000 1.014 362 N HN -0.034 nan 8.380 nan 0.000 0.491 363 S N -0.636 115.107 115.700 0.070 0.000 2.568 363 S HA 0.147 4.617 4.470 -0.001 0.000 0.282 363 S C -0.000 174.638 174.600 0.064 0.000 1.338 363 S CA -0.197 58.046 58.200 0.071 0.000 1.045 363 S CB 0.300 63.561 63.200 0.102 0.000 0.873 363 S HN 0.285 nan 8.310 nan 0.000 0.516 364 S N 3.918 119.653 115.700 0.058 0.000 2.523 364 S HA 0.343 4.812 4.470 -0.001 0.000 0.275 364 S C -0.041 174.615 174.600 0.092 0.000 1.281 364 S CA -0.339 57.900 58.200 0.065 0.000 1.050 364 S CB 0.365 63.597 63.200 0.054 0.000 0.937 364 S HN 0.632 nan 8.310 nan 0.000 0.492 365 M N 3.538 123.194 119.600 0.093 0.000 2.367 365 M HA 0.454 4.933 4.480 -0.001 0.000 0.339 365 M C -0.910 175.492 176.300 0.169 0.000 1.177 365 M CA -0.427 54.940 55.300 0.112 0.000 1.068 365 M CB 1.145 33.784 32.600 0.065 0.000 1.602 365 M HN 0.753 nan 8.290 nan 0.000 0.457 366 Y N 3.010 123.329 120.300 0.031 0.000 2.519 366 Y HA 0.550 5.100 4.550 -0.001 0.000 0.336 366 Y C -2.581 173.338 175.900 0.031 0.000 1.089 366 Y CA -1.719 56.397 58.100 0.028 0.000 1.025 366 Y CB 1.369 39.846 38.460 0.029 0.000 1.318 366 Y HN 0.478 nan 8.280 nan 0.000 0.452 367 P HA 0.300 nan 4.420 nan 0.000 0.274 367 P C -1.096 176.007 177.300 -0.328 0.000 1.260 367 P CA -0.308 62.179 63.100 -1.022 0.000 0.793 367 P CB 0.839 32.075 31.700 -0.773 0.000 1.048 368 L N -0.106 120.991 121.223 -0.210 0.000 2.350 368 L HA 0.521 4.860 4.340 -0.001 0.000 0.275 368 L C 0.894 177.715 176.870 -0.081 0.000 1.099 368 L CA -0.658 54.129 54.840 -0.088 0.000 0.808 368 L CB 0.827 42.865 42.059 -0.034 0.000 1.149 368 L HN 0.449 nan 8.230 nan 0.000 0.442 369 A N 1.848 124.636 122.820 -0.053 0.000 2.450 369 A HA 0.591 4.910 4.320 -0.001 0.000 0.281 369 A C 0.311 177.874 177.584 -0.036 0.000 1.372 369 A CA -0.162 51.847 52.037 -0.047 0.000 0.886 369 A CB 0.403 19.380 19.000 -0.039 0.000 1.462 369 A HN 0.746 nan 8.150 nan 0.000 0.514 370 S N -1.354 114.328 115.700 -0.030 0.000 2.596 370 S HA 0.388 4.858 4.470 -0.001 0.000 0.260 370 S C 1.232 175.820 174.600 -0.021 0.000 1.336 370 S CA 0.042 58.228 58.200 -0.024 0.000 0.993 370 S CB 0.725 63.912 63.200 -0.021 0.000 0.923 370 S HN 1.689 nan 8.310 nan 0.000 0.567 371 A N 1.582 124.392 122.820 -0.016 0.000 1.908 371 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 371 A C 2.244 179.818 177.584 -0.016 0.000 1.181 371 A CA 1.669 53.697 52.037 -0.014 0.000 0.627 371 A CB -1.219 17.775 19.000 -0.010 0.000 0.818 371 A HN 0.901 nan 8.150 nan 0.000 0.445 372 N N -0.496 118.193 118.700 -0.017 0.000 2.084 372 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 372 N C 2.001 177.498 175.510 -0.022 0.000 1.030 372 N CA 1.683 54.722 53.050 -0.018 0.000 0.849 372 N CB -0.237 38.239 38.487 -0.017 0.000 1.012 372 N HN 0.678 nan 8.380 nan 0.000 0.423 373 Q N 0.463 120.249 119.800 -0.023 0.000 2.084 373 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 373 Q C 1.705 177.688 176.000 -0.029 0.000 0.978 373 Q CA 0.907 56.694 55.803 -0.027 0.000 0.844 373 Q CB 0.023 28.744 28.738 -0.028 0.000 0.898 373 Q HN 0.275 nan 8.270 nan 0.000 0.426 374 E N 0.648 120.833 120.200 -0.026 0.000 2.077 374 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 374 E C 1.977 178.560 176.600 -0.028 0.000 0.989 374 E CA 1.205 57.591 56.400 -0.024 0.000 0.800 374 E CB -0.234 29.456 29.700 -0.017 0.000 0.746 374 E HN 0.367 nan 8.360 nan 0.000 0.452 375 A N 1.266 124.069 122.820 -0.028 0.000 1.933 375 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 375 A C 2.139 179.695 177.584 -0.046 0.000 1.175 375 A CA 1.750 53.767 52.037 -0.034 0.000 0.628 375 A CB -0.458 18.525 19.000 -0.029 0.000 0.814 375 A HN 0.307 nan 8.150 nan 0.000 0.444 376 E N -0.371 119.804 120.200 -0.042 0.000 2.072 376 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 376 E C 2.144 178.710 176.600 -0.057 0.000 0.985 376 E CA 1.241 57.612 56.400 -0.048 0.000 0.801 376 E CB -0.116 29.560 29.700 -0.039 0.000 0.750 376 E HN 0.512 nan 8.360 nan 0.000 0.452 377 S N -0.082 115.589 115.700 -0.049 0.000 2.368 377 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 377 S C 2.078 176.644 174.600 -0.056 0.000 1.030 377 S CA 1.101 59.271 58.200 -0.050 0.000 0.999 377 S CB -0.160 63.017 63.200 -0.039 0.000 0.844 377 S HN 0.220 nan 8.310 nan 0.000 0.459 378 S N 0.786 116.454 115.700 -0.054 0.000 2.356 378 S HA -0.039 4.430 4.470 -0.001 0.000 0.223 378 S C 1.941 176.480 174.600 -0.101 0.000 1.032 378 S CA 0.956 59.122 58.200 -0.058 0.000 1.005 378 S CB -0.181 62.993 63.200 -0.044 0.000 0.867 378 S HN 0.391 nan 8.310 nan 0.000 0.449 379 R N 0.941 121.361 120.500 -0.133 0.000 2.096 379 R HA -0.103 4.237 4.340 -0.001 0.000 0.240 379 R C 2.419 178.503 176.300 -0.360 0.000 1.139 379 R CA 1.630 57.580 56.100 -0.250 0.000 0.952 379 R CB -0.187 29.977 30.300 -0.227 0.000 0.854 379 R HN 0.308 nan 8.270 nan 0.000 0.436 380 K N 0.276 120.555 120.400 -0.201 0.000 2.002 380 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 380 K C 2.134 178.698 176.600 -0.060 0.000 1.048 380 K CA 1.361 57.581 56.287 -0.111 0.000 0.930 380 K CB -0.191 32.275 32.500 -0.056 0.000 0.714 380 K HN 0.134 nan 8.250 nan 0.000 0.438 381 L N 0.514 121.704 121.223 -0.055 0.000 2.083 381 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 381 L C 2.419 179.284 176.870 -0.009 0.000 1.083 381 L CA 1.220 56.050 54.840 -0.017 0.000 0.752 381 L CB -0.558 41.495 42.059 -0.010 0.000 0.899 381 L HN 0.256 nan 8.230 nan 0.000 0.433 382 T N -2.000 112.525 114.554 -0.049 0.000 2.746 382 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 382 T C 1.711 176.436 174.700 0.042 0.000 1.039 382 T CA 1.361 63.444 62.100 -0.030 0.000 1.142 382 T CB -0.335 68.492 68.868 -0.068 0.000 0.866 382 T HN 0.475 nan 8.240 nan 0.000 0.444 383 H N 0.441 119.507 119.070 -0.006 0.000 2.353 383 H HA 0.026 4.582 4.556 -0.001 0.000 0.300 383 H C 2.191 177.513 175.328 -0.011 0.000 1.090 383 H CA 0.945 56.987 56.048 -0.010 0.000 1.327 383 H CB -0.126 29.628 29.762 -0.014 0.000 1.383 383 H HN 0.230 nan 8.280 nan 0.000 0.508 384 L N 0.167 121.460 121.223 0.117 0.000 2.109 384 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 384 L C 2.205 179.099 176.870 0.041 0.000 1.086 384 L CA 0.638 55.514 54.840 0.060 0.000 0.760 384 L CB -0.290 41.795 42.059 0.043 0.000 0.910 384 L HN 0.274 nan 8.230 nan 0.000 0.437 385 L N -0.159 121.090 121.223 0.043 0.000 2.093 385 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 385 L C 2.162 179.054 176.870 0.036 0.000 1.085 385 L CA 1.414 56.274 54.840 0.034 0.000 0.755 385 L CB -0.583 41.495 42.059 0.032 0.000 0.904 385 L HN 0.362 nan 8.230 nan 0.000 0.435 386 N N -0.179 118.551 118.700 0.050 0.000 2.166 386 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 386 N C 1.926 177.450 175.510 0.024 0.000 1.019 386 N CA 0.934 54.011 53.050 0.044 0.000 0.856 386 N CB -0.124 38.401 38.487 0.065 0.000 0.993 386 N HN 0.327 nan 8.380 nan 0.000 0.426 387 A N 0.897 123.725 122.820 0.014 0.000 1.873 387 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 387 A C 2.395 179.974 177.584 -0.008 0.000 1.186 387 A CA 1.099 53.129 52.037 -0.011 0.000 0.616 387 A CB -0.683 18.302 19.000 -0.024 0.000 0.823 387 A HN 0.091 nan 8.150 nan 0.000 0.442 388 V N -0.237 119.677 119.914 0.000 0.000 2.427 388 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 388 V C 2.657 178.763 176.094 0.020 0.000 1.051 388 V CA 2.352 64.653 62.300 0.002 0.000 1.048 388 V CB -1.424 30.397 31.823 -0.003 0.000 0.666 388 V HN 0.577 nan 8.190 nan 0.000 0.456 389 T N -0.238 114.332 114.554 0.027 0.000 2.746 389 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 389 T C 1.691 176.422 174.700 0.052 0.000 1.039 389 T CA 1.741 63.864 62.100 0.039 0.000 1.142 389 T CB -0.397 68.494 68.868 0.037 0.000 0.866 389 T HN 0.465 nan 8.240 nan 0.000 0.444 390 D N 1.251 121.675 120.400 0.041 0.000 2.123 390 D HA -0.048 4.592 4.640 -0.001 0.000 0.196 390 D C 2.337 178.691 176.300 0.091 0.000 0.992 390 D CA 1.329 55.359 54.000 0.050 0.000 0.833 390 D CB -0.453 40.351 40.800 0.008 0.000 0.954 390 D HN 0.411 nan 8.370 nan 0.000 0.455 391 A N 0.551 123.409 122.820 0.063 0.000 1.898 391 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 391 A C 2.149 179.861 177.584 0.213 0.000 1.181 391 A CA 0.944 53.052 52.037 0.119 0.000 0.620 391 A CB -0.639 18.382 19.000 0.036 0.000 0.819 391 A HN 0.250 nan 8.150 nan 0.000 0.442 392 L N -0.142 121.153 121.223 0.120 0.000 2.093 392 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 392 L C 2.326 179.263 176.870 0.112 0.000 1.085 392 L CA 1.675 56.575 54.840 0.101 0.000 0.755 392 L CB -0.524 41.570 42.059 0.058 0.000 0.904 392 L HN 0.132 nan 8.230 nan 0.000 0.435 393 V N -1.068 118.917 119.914 0.119 0.000 2.332 393 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 393 V C 2.169 178.343 176.094 0.133 0.000 1.055 393 V CA 2.220 64.583 62.300 0.105 0.000 1.038 393 V CB -0.907 30.974 31.823 0.098 0.000 0.651 393 V HN 0.794 nan 8.190 nan 0.000 0.450 394 W N 0.278 121.577 121.300 -0.001 0.000 2.379 394 W HA -0.163 4.497 4.660 -0.001 0.000 0.307 394 W C 2.280 178.799 176.519 0.000 0.000 1.200 394 W CA 1.936 59.280 57.345 -0.001 0.000 1.297 394 W CB -0.419 29.038 29.460 -0.005 0.000 1.140 394 W HN 0.027 nan 8.180 nan 0.000 0.507 395 V N 1.451 121.384 119.914 0.031 0.000 2.332 395 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 395 V C 2.221 178.202 176.094 -0.188 0.000 1.055 395 V CA 2.233 64.421 62.300 -0.187 0.000 1.038 395 V CB -0.870 30.959 31.823 0.010 0.000 0.651 395 V HN 0.235 nan 8.190 nan 0.000 0.450 396 I N 0.371 120.896 120.570 -0.075 0.000 2.252 396 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 396 I C 2.568 178.626 176.117 -0.097 0.000 1.102 396 I CA 1.398 62.662 61.300 -0.059 0.000 1.385 396 I CB -0.531 37.465 38.000 -0.007 0.000 1.064 396 I HN 0.277 nan 8.210 nan 0.000 0.414 397 A N 0.501 123.248 122.820 -0.121 0.000 2.070 397 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 397 A C 2.152 179.624 177.584 -0.186 0.000 1.159 397 A CA 1.238 53.201 52.037 -0.122 0.000 0.656 397 A CB -0.423 18.526 19.000 -0.085 0.000 0.800 397 A HN 0.338 nan 8.150 nan 0.000 0.453 398 K N 0.496 120.717 120.400 -0.299 0.000 2.504 398 K HA -0.059 4.260 4.320 -0.001 0.000 0.195 398 K C 1.900 178.402 176.600 -0.163 0.000 1.036 398 K CA 1.103 57.219 56.287 -0.286 0.000 0.984 398 K CB -0.078 32.174 32.500 -0.414 0.000 0.788 398 K HN 0.666 nan 8.250 nan 0.000 0.488 399 S N -0.316 115.313 115.700 -0.119 0.000 2.496 399 S HA 0.038 4.508 4.470 -0.001 0.000 0.224 399 S C 1.454 176.022 174.600 -0.053 0.000 0.996 399 S CA 0.519 58.677 58.200 -0.071 0.000 0.927 399 S CB 0.020 63.192 63.200 -0.047 0.000 0.774 399 S HN 0.386 nan 8.310 nan 0.000 0.524 400 G N 1.969 110.734 108.800 -0.059 0.000 2.160 400 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.251 400 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.251 400 G C 0.127 175.010 174.900 -0.027 0.000 1.008 400 G CA 0.365 45.441 45.100 -0.041 0.000 0.724 400 G HN 0.983 nan 8.290 nan 0.000 0.514 401 I N -1.024 119.531 120.570 -0.025 0.000 3.211 401 I HA 0.686 4.856 4.170 -0.001 0.000 0.297 401 I C 1.130 177.240 176.117 -0.011 0.000 1.095 401 I CA -0.347 60.945 61.300 -0.014 0.000 1.239 401 I CB 0.730 38.725 38.000 -0.009 0.000 1.455 401 I HN 0.356 nan 8.210 nan 0.000 0.630 402 S N 1.316 117.013 115.700 -0.005 0.000 2.608 402 S HA 0.038 4.507 4.470 -0.001 0.000 0.261 402 S C 1.258 175.858 174.600 -0.000 0.000 1.314 402 S CA 0.028 58.226 58.200 -0.003 0.000 0.992 402 S CB 1.343 64.543 63.200 -0.000 0.000 0.935 402 S HN 0.846 nan 8.310 nan 0.000 0.564 403 S N 0.325 116.026 115.700 0.002 0.000 2.359 403 S HA -0.250 4.219 4.470 -0.001 0.000 0.223 403 S C 1.999 176.603 174.600 0.007 0.000 1.039 403 S CA 1.819 60.022 58.200 0.005 0.000 1.042 403 S CB -0.885 62.319 63.200 0.007 0.000 0.915 403 S HN 0.787 nan 8.310 nan 0.000 0.439 404 Q N 0.225 120.029 119.800 0.006 0.000 2.096 404 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 404 Q C 2.176 178.180 176.000 0.008 0.000 0.982 404 Q CA 1.782 57.589 55.803 0.007 0.000 0.850 404 Q CB -0.558 28.183 28.738 0.006 0.000 0.901 404 Q HN 0.597 nan 8.270 nan 0.000 0.422 405 Q N 0.172 119.975 119.800 0.006 0.000 2.167 405 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 405 Q C 2.071 178.076 176.000 0.009 0.000 0.970 405 Q CA 1.143 56.950 55.803 0.007 0.000 0.855 405 Q CB -0.091 28.650 28.738 0.004 0.000 0.911 405 Q HN 0.563 nan 8.270 nan 0.000 0.438 406 Q N -0.282 119.523 119.800 0.008 0.000 2.084 406 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 406 Q C 2.212 178.222 176.000 0.017 0.000 0.978 406 Q CA 1.422 57.231 55.803 0.010 0.000 0.844 406 Q CB 0.063 28.805 28.738 0.007 0.000 0.898 406 Q HN 0.220 nan 8.270 nan 0.000 0.426 407 S N 0.151 115.861 115.700 0.017 0.000 2.368 407 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 407 S C 2.108 176.720 174.600 0.021 0.000 1.029 407 S CA 0.860 59.072 58.200 0.020 0.000 0.988 407 S CB -0.163 63.047 63.200 0.017 0.000 0.838 407 S HN 0.131 nan 8.310 nan 0.000 0.462 408 V N 1.835 121.759 119.914 0.018 0.000 2.343 408 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 408 V C 2.524 178.633 176.094 0.025 0.000 1.051 408 V CA 1.849 64.160 62.300 0.018 0.000 1.036 408 V CB -0.527 31.304 31.823 0.014 0.000 0.654 408 V HN 0.373 nan 8.190 nan 0.000 0.451 409 R N -0.554 119.962 120.500 0.027 0.000 2.092 409 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 409 R C 2.256 178.584 176.300 0.046 0.000 1.119 409 R CA 1.509 57.631 56.100 0.037 0.000 0.970 409 R CB -0.313 30.007 30.300 0.033 0.000 0.864 409 R HN 0.439 nan 8.270 nan 0.000 0.440 410 L N 0.693 121.940 121.223 0.040 0.000 2.012 410 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 410 L C 2.228 179.126 176.870 0.048 0.000 1.073 410 L CA 2.273 57.140 54.840 0.045 0.000 0.748 410 L CB -0.657 41.426 42.059 0.039 0.000 0.891 410 L HN 0.240 nan 8.230 nan 0.000 0.431 411 A N -0.595 122.248 122.820 0.038 0.000 1.898 411 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 411 A C 2.089 179.697 177.584 0.040 0.000 1.181 411 A CA 1.718 53.776 52.037 0.035 0.000 0.620 411 A CB -0.782 18.233 19.000 0.025 0.000 0.819 411 A HN 0.610 nan 8.150 nan 0.000 0.442 412 N N 0.366 119.091 118.700 0.041 0.000 2.069 412 N HA -0.128 4.612 4.740 -0.001 0.000 0.191 412 N C 1.689 177.236 175.510 0.061 0.000 1.031 412 N CA 1.630 54.704 53.050 0.039 0.000 0.852 412 N CB -0.561 37.948 38.487 0.035 0.000 1.018 412 N HN 0.527 nan 8.380 nan 0.000 0.423 413 L N 0.681 121.961 121.223 0.095 0.000 2.027 413 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 413 L C 2.296 179.246 176.870 0.133 0.000 1.074 413 L CA 0.779 55.713 54.840 0.155 0.000 0.745 413 L CB -0.544 41.616 42.059 0.169 0.000 0.898 413 L HN 0.097 nan 8.230 nan 0.000 0.433 414 L N -0.954 120.323 121.223 0.090 0.000 2.083 414 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 414 L C 2.649 179.554 176.870 0.059 0.000 1.083 414 L CA 1.337 56.220 54.840 0.072 0.000 0.752 414 L CB -0.467 41.622 42.059 0.050 0.000 0.899 414 L HN 0.321 nan 8.230 nan 0.000 0.433 415 M N -0.497 119.133 119.600 0.051 0.000 2.279 415 M HA -0.187 4.293 4.480 -0.001 0.000 0.264 415 M C 2.094 178.438 176.300 0.074 0.000 1.062 415 M CA 1.514 56.836 55.300 0.036 0.000 1.099 415 M CB -0.217 32.408 32.600 0.042 0.000 1.394 415 M HN 0.252 nan 8.290 nan 0.000 0.426 416 L N -0.250 121.037 121.223 0.106 0.000 2.465 416 L HA -0.132 4.207 4.340 -0.001 0.000 0.224 416 L C 2.052 179.008 176.870 0.143 0.000 1.145 416 L CA 0.354 55.280 54.840 0.142 0.000 0.834 416 L CB -0.429 41.577 42.059 -0.088 0.000 0.944 416 L HN 0.328 nan 8.230 nan 0.000 0.451 417 L N -0.818 120.471 121.223 0.109 0.000 2.083 417 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 417 L C 2.814 179.708 176.870 0.041 0.000 1.083 417 L CA 1.534 56.431 54.840 0.095 0.000 0.752 417 L CB -0.532 41.570 42.059 0.071 0.000 0.899 417 L HN 0.314 nan 8.230 nan 0.000 0.433 418 S N -1.312 114.359 115.700 -0.047 0.000 2.428 418 S HA -0.175 4.294 4.470 -0.001 0.000 0.230 418 S C 2.021 176.533 174.600 -0.147 0.000 1.014 418 S CA 0.692 58.815 58.200 -0.129 0.000 0.957 418 S CB -0.316 62.763 63.200 -0.203 0.000 0.784 418 S HN 0.467 nan 8.310 nan 0.000 0.499 419 H N 0.554 119.643 119.070 0.032 0.000 2.395 419 H HA 0.078 4.634 4.556 -0.001 0.000 0.299 419 H C 2.362 177.745 175.328 0.092 0.000 1.070 419 H CA 1.584 57.662 56.048 0.050 0.000 1.356 419 H CB -0.520 29.237 29.762 -0.008 0.000 1.401 419 H HN 0.323 nan 8.280 nan 0.000 0.524 420 V N 1.256 121.283 119.914 0.188 0.000 2.343 420 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 420 V C 2.710 178.861 176.094 0.095 0.000 1.051 420 V CA 1.855 64.244 62.300 0.148 0.000 1.036 420 V CB -0.426 31.494 31.823 0.161 0.000 0.654 420 V HN 0.207 nan 8.190 nan 0.000 0.451 421 R N 0.043 120.589 120.500 0.077 0.000 2.073 421 R HA -0.199 4.140 4.340 -0.001 0.000 0.234 421 R C 2.326 178.659 176.300 0.056 0.000 1.134 421 R CA 2.165 58.291 56.100 0.044 0.000 0.952 421 R CB -0.830 29.488 30.300 0.031 0.000 0.850 421 R HN 0.681 nan 8.270 nan 0.000 0.433 422 H N -0.073 118.995 119.070 -0.003 0.000 2.293 422 H HA -0.006 4.549 4.556 -0.001 0.000 0.300 422 H C 1.827 177.167 175.328 0.020 0.000 1.082 422 H CA 2.501 58.552 56.048 0.005 0.000 1.308 422 H CB -0.235 29.539 29.762 0.020 0.000 1.375 422 H HN 0.251 nan 8.280 nan 0.000 0.495 423 I N -0.644 119.954 120.570 0.046 0.000 2.208 423 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 423 I C 2.729 178.809 176.117 -0.062 0.000 1.097 423 I CA 1.467 62.753 61.300 -0.024 0.000 1.363 423 I CB -0.556 37.478 38.000 0.058 0.000 1.051 423 I HN 0.311 nan 8.210 nan 0.000 0.413 424 S N 1.386 117.056 115.700 -0.050 0.000 2.359 424 S HA -0.212 4.258 4.470 -0.001 0.000 0.224 424 S C 1.937 176.463 174.600 -0.124 0.000 1.035 424 S CA 1.851 59.995 58.200 -0.093 0.000 1.018 424 S CB -0.352 62.781 63.200 -0.112 0.000 0.876 424 S HN 0.417 nan 8.310 nan 0.000 0.448 425 N N 1.258 119.882 118.700 -0.127 0.000 2.104 425 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 425 N C 1.705 177.138 175.510 -0.127 0.000 1.024 425 N CA 1.263 54.235 53.050 -0.129 0.000 0.853 425 N CB -0.486 37.933 38.487 -0.113 0.000 1.008 425 N HN 0.331 nan 8.380 nan 0.000 0.424 426 K N 0.604 120.900 120.400 -0.174 0.000 2.002 426 K HA 0.023 4.342 4.320 -0.001 0.000 0.209 426 K C 2.063 178.656 176.600 -0.012 0.000 1.048 426 K CA 1.208 57.423 56.287 -0.121 0.000 0.930 426 K CB -1.052 31.334 32.500 -0.189 0.000 0.714 426 K HN 0.242 nan 8.250 nan 0.000 0.438 427 G N 0.567 109.364 108.800 -0.005 0.000 2.446 427 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 427 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 427 G C 1.426 176.375 174.900 0.081 0.000 1.168 427 G CA 1.124 46.268 45.100 0.073 0.000 0.771 427 G HN 0.129 nan 8.290 nan 0.000 0.551 428 M N 1.101 120.697 119.600 -0.008 0.000 2.117 428 M HA -0.043 4.436 4.480 -0.001 0.000 0.262 428 M C 2.559 178.871 176.300 0.020 0.000 1.065 428 M CA 1.714 57.008 55.300 -0.011 0.000 1.114 428 M CB -1.001 31.548 32.600 -0.085 0.000 1.361 428 M HN 0.667 nan 8.290 nan 0.000 0.408 429 E N -0.553 119.655 120.200 0.012 0.000 2.106 429 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 429 E C 2.087 178.712 176.600 0.042 0.000 0.984 429 E CA 1.192 57.602 56.400 0.016 0.000 0.806 429 E CB -0.688 29.014 29.700 0.002 0.000 0.750 429 E HN 0.585 nan 8.360 nan 0.000 0.458 430 H N 1.370 120.438 119.070 -0.004 0.000 2.357 430 H HA -0.051 4.505 4.556 -0.001 0.000 0.301 430 H C 2.144 177.485 175.328 0.022 0.000 1.082 430 H CA 1.530 57.583 56.048 0.008 0.000 1.342 430 H CB 0.035 29.805 29.762 0.014 0.000 1.389 430 H HN 0.254 nan 8.280 nan 0.000 0.511 431 L N 0.818 122.016 121.223 -0.043 0.000 2.056 431 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 431 L C 2.963 179.788 176.870 -0.075 0.000 1.078 431 L CA 1.073 55.873 54.840 -0.066 0.000 0.749 431 L CB -0.397 41.713 42.059 0.084 0.000 0.901 431 L HN 0.307 nan 8.230 nan 0.000 0.433 432 L N -0.719 120.487 121.223 -0.028 0.000 2.362 432 L HA -0.121 4.219 4.340 -0.001 0.000 0.219 432 L C 2.455 179.299 176.870 -0.042 0.000 1.134 432 L CA 1.454 56.284 54.840 -0.016 0.000 0.807 432 L CB -0.128 41.935 42.059 0.007 0.000 0.927 432 L HN 0.279 nan 8.230 nan 0.000 0.447 433 S N -0.827 114.825 115.700 -0.079 0.000 2.558 433 S HA -0.027 4.442 4.470 -0.001 0.000 0.217 433 S C 1.683 176.224 174.600 -0.097 0.000 0.975 433 S CA 0.374 58.531 58.200 -0.073 0.000 0.912 433 S CB -0.061 63.102 63.200 -0.061 0.000 0.776 433 S HN 0.656 nan 8.310 nan 0.000 0.526 434 M N 0.336 119.854 119.600 -0.137 0.000 2.313 434 M HA 0.385 4.865 4.480 -0.001 0.000 0.273 434 M C 0.063 176.319 176.300 -0.073 0.000 1.049 434 M CA 0.116 55.341 55.300 -0.125 0.000 1.004 434 M CB 0.447 32.916 32.600 -0.219 0.000 1.461 434 M HN 0.357 nan 8.290 nan 0.000 0.514 445 L N -0.152 121.071 121.223 0.000 0.000 3.014 445 L HA 0.755 5.095 4.340 -0.001 0.000 0.263 445 L C 2.187 179.062 176.870 0.007 0.000 1.207 445 L CA 0.285 55.125 54.840 0.000 0.000 1.017 445 L CB -0.733 41.320 42.059 -0.010 0.000 1.360 445 L HN 0.280 nan 8.230 nan 0.000 0.560 446 L N 0.210 121.443 121.223 0.017 0.000 2.012 446 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 446 L C 3.079 179.975 176.870 0.044 0.000 1.073 446 L CA 2.704 57.566 54.840 0.036 0.000 0.748 446 L CB -0.496 41.596 42.059 0.055 0.000 0.891 446 L HN 0.494 nan 8.230 nan 0.000 0.431 447 L N -1.363 119.881 121.223 0.036 0.000 2.083 447 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 447 L C 2.695 179.580 176.870 0.026 0.000 1.083 447 L CA 2.516 57.375 54.840 0.031 0.000 0.752 447 L CB -2.248 39.823 42.059 0.021 0.000 0.899 447 L HN 0.468 nan 8.230 nan 0.000 0.433 448 E N -0.791 119.420 120.200 0.020 0.000 2.077 448 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 448 E C 2.329 178.940 176.600 0.019 0.000 0.989 448 E CA 3.382 59.791 56.400 0.015 0.000 0.800 448 E CB -0.917 28.788 29.700 0.008 0.000 0.746 448 E HN 1.233 nan 8.360 nan 0.000 0.452 449 M N -0.143 119.470 119.600 0.023 0.000 2.388 449 M HA 0.478 4.957 4.480 -0.001 0.000 0.265 449 M C 2.622 178.950 176.300 0.046 0.000 1.088 449 M CA 1.261 56.578 55.300 0.028 0.000 1.134 449 M CB -0.692 31.921 32.600 0.021 0.000 1.384 449 M HN 0.364 nan 8.290 nan 0.000 0.447 450 L N 0.109 121.365 121.223 0.056 0.000 2.044 450 L HA -0.135 4.205 4.340 -0.001 0.000 0.205 450 L C 2.436 179.340 176.870 0.057 0.000 1.075 450 L CA 1.115 56.001 54.840 0.076 0.000 0.747 450 L CB -0.458 41.655 42.059 0.090 0.000 0.903 450 L HN 0.549 nan 8.230 nan 0.000 0.435 451 N N 0.148 118.871 118.700 0.037 0.000 2.331 451 N HA -0.003 4.737 4.740 -0.001 0.000 0.180 451 N C 0.937 176.462 175.510 0.025 0.000 1.019 451 N CA 0.673 53.739 53.050 0.026 0.000 0.881 451 N CB -0.061 38.436 38.487 0.016 0.000 0.972 451 N HN 0.232 nan 8.380 nan 0.000 0.435 452 A N 0.000 122.836 122.820 0.026 0.000 2.254 452 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 452 A CA 0.000 52.051 52.037 0.024 0.000 0.836 452 A CB 0.000 19.014 19.000 0.024 0.000 0.831 452 A HN 0.000 nan 8.150 nan 0.000 0.486