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 2v4i_1_D DATA FIRST_RESID 182 DATA SEQUENCE LLTFFATDAR LDPAEQDRLF RRVMDRTFNA VSIDTDTSTS DTAVLFANGL DATA SEQUENCE AGEVDAGEFE EALHTAALAL VKDIASDGEG AAKLIEVQVT GARDDAQAKR DATA SEQUENCE VGKTVVNSPL VKTAVHGCDP NWGRVAMAIG KCSDDTDIDQ ERVTIRFGEV DATA SEQUENCE EVYPPDDALR AAVAEHLRGD EVVIGIDLAI ADGAFTVYGC DLTEGYVRLN DATA SEQUENCE SE 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 182 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.791 176.870 -0.132 0.000 1.165 182 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 182 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 183 L N 3.846 124.953 121.223 -0.194 0.000 2.409 183 L HA 0.662 5.003 4.340 0.001 0.000 0.272 183 L C -0.396 176.132 176.870 -0.570 0.000 0.980 183 L CA -0.338 54.275 54.840 -0.379 0.000 0.826 183 L CB 2.213 44.168 42.059 -0.174 0.000 1.268 183 L HN 0.686 nan 8.230 nan 0.000 0.407 184 T N 2.849 116.861 114.554 -0.903 0.000 3.071 184 T HA 0.660 5.010 4.350 0.001 0.000 0.311 184 T C -1.432 172.758 174.700 -0.850 0.000 1.042 184 T CA -0.254 61.361 62.100 -0.808 0.000 1.028 184 T CB 0.521 68.888 68.868 -0.835 0.000 1.068 184 T HN 0.212 nan 8.240 nan 0.000 0.451 185 F N 4.619 124.465 119.950 -0.174 0.000 2.493 185 F HA 0.714 5.241 4.527 0.001 0.000 0.329 185 F C -0.469 175.237 175.800 -0.156 0.000 1.126 185 F CA -1.093 56.885 58.000 -0.038 0.000 0.937 185 F CB 1.253 40.288 39.000 0.058 0.000 1.146 185 F HN 0.427 nan 8.300 nan 0.000 0.442 186 F N 1.828 121.913 119.950 0.224 0.000 2.458 186 F HA 0.799 5.327 4.527 0.000 0.000 0.330 186 F C 0.073 176.019 175.800 0.244 0.000 1.082 186 F CA -0.959 57.164 58.000 0.206 0.000 0.995 186 F CB 1.913 41.025 39.000 0.186 0.000 1.170 186 F HN 0.537 nan 8.300 nan 0.000 0.478 187 A N 1.559 124.617 122.820 0.397 0.000 2.398 187 A HA 0.719 5.039 4.320 0.001 0.000 0.301 187 A C -0.828 176.925 177.584 0.281 0.000 1.041 187 A CA -0.555 51.677 52.037 0.325 0.000 0.711 187 A CB 1.755 20.896 19.000 0.235 0.000 1.240 187 A HN 0.670 nan 8.150 nan 0.000 0.420 188 T N -0.035 114.668 114.554 0.248 0.000 2.883 188 T HA 0.530 4.881 4.350 0.001 0.000 0.301 188 T C -0.664 174.105 174.700 0.115 0.000 1.158 188 T CA 0.084 62.313 62.100 0.214 0.000 1.007 188 T CB 1.423 70.476 68.868 0.309 0.000 1.186 188 T HN 0.700 nan 8.240 nan 0.000 0.499 189 D N 1.037 121.488 120.400 0.085 0.000 2.398 189 D HA 0.364 5.005 4.640 0.001 0.000 0.210 189 D C 0.813 177.116 176.300 0.006 0.000 1.094 189 D CA -0.262 53.762 54.000 0.040 0.000 0.839 189 D CB -0.107 40.716 40.800 0.039 0.000 0.963 189 D HN 0.608 nan 8.370 nan 0.000 0.506 190 A N 0.743 123.555 122.820 -0.013 0.000 2.466 190 A HA 0.274 4.594 4.320 0.001 0.000 0.238 190 A C 0.376 177.886 177.584 -0.123 0.000 1.074 190 A CA -0.390 51.602 52.037 -0.076 0.000 0.774 190 A CB 0.236 19.150 19.000 -0.144 0.000 1.015 190 A HN 0.201 nan 8.150 nan 0.000 0.498 191 R N 1.387 121.827 120.500 -0.101 0.000 2.221 191 R HA 0.579 4.919 4.340 0.001 0.000 0.327 191 R C -1.515 174.704 176.300 -0.134 0.000 1.033 191 R CA -0.180 55.862 56.100 -0.096 0.000 0.887 191 R CB 0.228 30.495 30.300 -0.054 0.000 1.057 191 R HN 0.697 nan 8.270 nan 0.000 0.455 192 L N 3.265 124.399 121.223 -0.149 0.000 2.436 192 L HA 0.230 4.571 4.340 0.001 0.000 0.268 192 L C -0.659 176.155 176.870 -0.093 0.000 0.974 192 L CA -1.137 53.607 54.840 -0.160 0.000 0.826 192 L CB 2.045 43.934 42.059 -0.283 0.000 1.291 192 L HN 0.611 nan 8.230 nan 0.000 0.406 193 D N 4.739 125.102 120.400 -0.061 0.000 2.520 193 D HA -0.001 4.640 4.640 0.001 0.000 0.243 193 D C -1.637 174.644 176.300 -0.032 0.000 1.160 193 D CA -1.015 52.964 54.000 -0.034 0.000 0.877 193 D CB 1.324 42.113 40.800 -0.018 0.000 1.150 193 D HN 0.189 nan 8.370 nan 0.000 0.494 194 P HA -0.231 nan 4.420 nan 0.000 0.215 194 P C 0.946 178.242 177.300 -0.006 0.000 1.163 194 P CA 2.454 65.541 63.100 -0.021 0.000 0.894 194 P CB 0.026 31.718 31.700 -0.014 0.000 0.791 195 A N -0.082 122.740 122.820 0.003 0.000 1.858 195 A HA -0.249 4.071 4.320 0.001 0.000 0.216 195 A C 2.144 179.743 177.584 0.026 0.000 1.190 195 A CA 1.896 53.942 52.037 0.015 0.000 0.617 195 A CB -1.389 17.619 19.000 0.014 0.000 0.827 195 A HN 0.212 nan 8.150 nan 0.000 0.443 196 E N -0.736 119.477 120.200 0.021 0.000 2.204 196 E HA -0.242 4.108 4.350 0.001 0.000 0.195 196 E C 2.186 178.817 176.600 0.052 0.000 0.990 196 E CA 1.160 57.581 56.400 0.034 0.000 0.821 196 E CB -0.136 29.579 29.700 0.025 0.000 0.750 196 E HN 0.825 nan 8.360 nan 0.000 0.477 197 Q N 0.894 120.714 119.800 0.033 0.000 2.137 197 Q HA -0.171 4.170 4.340 0.001 0.000 0.198 197 Q C 1.174 177.235 176.000 0.102 0.000 0.960 197 Q CA 1.289 57.121 55.803 0.047 0.000 0.847 197 Q CB 0.200 28.918 28.738 -0.033 0.000 0.915 197 Q HN 0.113 nan 8.270 nan 0.000 0.448 198 D N 0.245 120.691 120.400 0.076 0.000 2.144 198 D HA -0.121 4.520 4.640 0.001 0.000 0.199 198 D C 1.920 178.314 176.300 0.157 0.000 0.984 198 D CA 0.995 55.067 54.000 0.120 0.000 0.834 198 D CB 0.022 40.866 40.800 0.072 0.000 0.955 198 D HN 0.255 nan 8.370 nan 0.000 0.465 199 R N 0.287 120.853 120.500 0.110 0.000 2.066 199 R HA 0.012 4.353 4.340 0.001 0.000 0.232 199 R C 2.480 178.843 176.300 0.106 0.000 1.131 199 R CA 0.718 56.873 56.100 0.092 0.000 0.955 199 R CB -0.517 29.822 30.300 0.066 0.000 0.851 199 R HN 0.279 nan 8.270 nan 0.000 0.432 200 L N -0.718 120.585 121.223 0.133 0.000 2.275 200 L HA -0.009 4.331 4.340 0.001 0.000 0.215 200 L C 1.961 178.927 176.870 0.160 0.000 1.119 200 L CA 1.221 56.143 54.840 0.138 0.000 0.790 200 L CB -0.323 41.840 42.059 0.172 0.000 0.919 200 L HN 0.029 nan 8.230 nan 0.000 0.443 201 F N 1.282 121.253 119.950 0.035 0.000 2.187 201 F HA 0.028 4.555 4.527 0.001 0.000 0.295 201 F C 2.641 178.440 175.800 -0.002 0.000 1.091 201 F CA 1.076 59.076 58.000 -0.000 0.000 1.308 201 F CB -0.183 38.817 39.000 -0.001 0.000 1.030 201 F HN -0.072 nan 8.300 nan 0.000 0.487 202 R N 0.114 120.597 120.500 -0.028 0.000 2.070 202 R HA -0.124 4.217 4.340 0.001 0.000 0.233 202 R C 2.393 178.634 176.300 -0.099 0.000 1.137 202 R CA 1.747 57.781 56.100 -0.111 0.000 0.945 202 R CB -0.426 29.875 30.300 0.003 0.000 0.845 202 R HN 0.215 nan 8.270 nan 0.000 0.430 203 R N 0.019 120.507 120.500 -0.022 0.000 2.119 203 R HA -0.172 4.169 4.340 0.001 0.000 0.246 203 R C 2.230 178.520 176.300 -0.018 0.000 1.146 203 R CA 1.751 57.853 56.100 0.004 0.000 0.962 203 R CB -0.462 29.859 30.300 0.035 0.000 0.863 203 R HN 0.129 nan 8.270 nan 0.000 0.442 204 V N 0.573 120.442 119.914 -0.075 0.000 2.488 204 V HA -0.188 3.933 4.120 0.001 0.000 0.246 204 V C 2.288 178.251 176.094 -0.218 0.000 1.046 204 V CA 1.273 63.496 62.300 -0.130 0.000 1.053 204 V CB -0.248 31.481 31.823 -0.158 0.000 0.679 204 V HN 0.273 nan 8.190 nan 0.000 0.458 205 M N -0.333 119.091 119.600 -0.292 0.000 2.229 205 M HA -0.120 4.360 4.480 0.001 0.000 0.264 205 M C 1.824 178.081 176.300 -0.072 0.000 1.063 205 M CA 1.397 56.569 55.300 -0.215 0.000 1.114 205 M CB -1.207 31.153 32.600 -0.400 0.000 1.387 205 M HN 0.338 nan 8.290 nan 0.000 0.420 206 D N -0.050 120.323 120.400 -0.045 0.000 2.144 206 D HA -0.073 4.568 4.640 0.001 0.000 0.200 206 D C 1.994 178.399 176.300 0.174 0.000 0.978 206 D CA 0.874 54.913 54.000 0.065 0.000 0.833 206 D CB -0.073 40.772 40.800 0.075 0.000 0.961 206 D HN 0.246 nan 8.370 nan 0.000 0.470 207 R N 0.100 120.638 120.500 0.063 0.000 2.310 207 R HA 0.081 4.421 4.340 0.001 0.000 0.202 207 R C 1.536 177.766 176.300 -0.118 0.000 0.933 207 R CA 0.587 56.676 56.100 -0.017 0.000 1.054 207 R CB 0.331 30.625 30.300 -0.010 0.000 0.985 207 R HN 0.374 nan 8.270 nan 0.000 0.489 208 T N -3.504 110.949 114.554 -0.168 0.000 3.429 208 T HA 0.115 4.466 4.350 0.001 0.000 0.212 208 T C 1.517 176.033 174.700 -0.307 0.000 0.980 208 T CA -0.170 61.713 62.100 -0.361 0.000 1.201 208 T CB -0.524 67.975 68.868 -0.614 0.000 1.289 208 T HN -0.059 nan 8.240 nan 0.000 0.346 209 F N 2.486 122.386 119.950 -0.083 0.000 2.367 209 F HA 0.360 4.887 4.527 0.001 0.000 0.298 209 F C 2.028 177.820 175.800 -0.013 0.000 1.094 209 F CA 0.342 58.315 58.000 -0.045 0.000 1.409 209 F CB -0.463 38.503 39.000 -0.057 0.000 1.064 209 F HN 0.198 nan 8.300 nan 0.000 0.528 210 N N -0.048 118.734 118.700 0.137 0.000 2.383 210 N HA 0.138 4.878 4.740 0.001 0.000 0.192 210 N C 0.818 176.403 175.510 0.125 0.000 1.141 210 N CA 0.504 53.615 53.050 0.102 0.000 0.851 210 N CB 0.183 38.708 38.487 0.064 0.000 0.976 210 N HN 0.142 nan 8.380 nan 0.000 0.465 211 A N -0.327 122.589 122.820 0.160 0.000 2.631 211 A HA 0.359 4.679 4.320 0.001 0.000 0.294 211 A C -0.236 177.481 177.584 0.221 0.000 1.156 211 A CA -0.295 51.892 52.037 0.251 0.000 0.963 211 A CB 0.517 19.763 19.000 0.409 0.000 1.202 211 A HN 0.002 nan 8.150 nan 0.000 0.523 212 V N -0.521 119.483 119.914 0.150 0.000 2.789 212 V HA 0.812 4.933 4.120 0.001 0.000 0.311 212 V C -1.046 175.111 176.094 0.105 0.000 1.073 212 V CA -0.226 62.161 62.300 0.145 0.000 0.921 212 V CB 2.205 34.089 31.823 0.102 0.000 1.009 212 V HN 0.288 nan 8.190 nan 0.000 0.426 213 S N 5.488 121.243 115.700 0.091 0.000 2.619 213 S HA 0.582 5.053 4.470 0.001 0.000 0.280 213 S C 0.041 174.669 174.600 0.047 0.000 1.150 213 S CA -0.646 57.590 58.200 0.059 0.000 0.978 213 S CB 1.474 64.696 63.200 0.037 0.000 1.041 213 S HN 0.597 nan 8.310 nan 0.000 0.485 214 I N 2.820 123.416 120.570 0.043 0.000 2.947 214 I HA 0.216 4.387 4.170 0.001 0.000 0.263 214 I C 0.803 176.897 176.117 -0.039 0.000 1.130 214 I CA 0.788 62.102 61.300 0.023 0.000 1.448 214 I CB -0.469 37.575 38.000 0.074 0.000 1.222 214 I HN 0.773 nan 8.210 nan 0.000 0.453 215 D N -1.047 119.354 120.400 0.002 0.000 2.712 215 D HA 0.009 4.649 4.640 0.001 0.000 0.300 215 D C 0.814 177.122 176.300 0.013 0.000 1.521 215 D CA 0.860 54.844 54.000 -0.026 0.000 0.790 215 D CB -0.508 40.331 40.800 0.065 0.000 1.155 215 D HN 0.252 nan 8.370 nan 0.000 0.456 216 T N -3.119 111.444 114.554 0.014 0.000 8.413 216 T HA -0.301 4.049 4.350 0.001 0.000 0.334 216 T C -0.135 174.581 174.700 0.028 0.000 1.928 216 T CA 1.448 63.558 62.100 0.016 0.000 2.815 216 T CB -2.180 66.690 68.868 0.003 0.000 2.611 216 T HN 0.272 nan 8.240 nan 0.000 1.239 217 D N 2.879 123.305 120.400 0.044 0.000 2.608 217 D HA 0.257 4.898 4.640 0.001 0.000 0.224 217 D C 0.300 176.623 176.300 0.039 0.000 1.123 217 D CA 0.233 54.259 54.000 0.044 0.000 1.030 217 D CB 0.403 41.240 40.800 0.061 0.000 1.093 217 D HN 0.578 nan 8.370 nan 0.000 0.497 218 T N 0.951 115.523 114.554 0.030 0.000 2.819 218 T HA 0.023 4.373 4.350 0.001 0.000 0.282 218 T C 1.031 175.745 174.700 0.024 0.000 1.013 218 T CA 0.250 62.365 62.100 0.026 0.000 1.159 218 T CB 0.350 69.229 68.868 0.019 0.000 1.007 218 T HN 0.294 nan 8.240 nan 0.000 0.514 219 S N 2.024 117.737 115.700 0.022 0.000 2.707 219 S HA 0.365 4.836 4.470 0.001 0.000 0.276 219 S C 1.438 176.047 174.600 0.016 0.000 1.179 219 S CA -0.280 57.932 58.200 0.020 0.000 0.992 219 S CB 1.115 64.327 63.200 0.019 0.000 1.030 219 S HN 0.761 nan 8.310 nan 0.000 0.554 220 T N -1.660 112.904 114.554 0.016 0.000 3.169 220 T HA 0.263 4.614 4.350 0.001 0.000 0.250 220 T C 0.715 175.425 174.700 0.017 0.000 1.111 220 T CA 0.247 62.356 62.100 0.016 0.000 1.010 220 T CB -0.376 68.501 68.868 0.015 0.000 0.984 220 T HN 0.481 nan 8.240 nan 0.000 0.537 221 S N 0.203 115.912 115.700 0.015 0.000 2.820 221 S HA 0.185 4.655 4.470 0.001 0.000 0.265 221 S C -0.571 174.034 174.600 0.007 0.000 1.043 221 S CA -0.600 57.611 58.200 0.018 0.000 1.245 221 S CB 0.315 63.529 63.200 0.022 0.000 1.187 221 S HN 0.394 nan 8.310 nan 0.000 0.673 222 D N 3.533 123.931 120.400 -0.003 0.000 2.586 222 D HA 0.194 4.834 4.640 0.001 0.000 0.234 222 D C -0.190 176.087 176.300 -0.039 0.000 1.132 222 D CA 1.273 55.257 54.000 -0.028 0.000 0.860 222 D CB 0.493 41.282 40.800 -0.017 0.000 1.159 222 D HN 0.071 nan 8.370 nan 0.000 0.490 223 T N 1.049 115.546 114.554 -0.095 0.000 2.991 223 T HA 0.645 4.995 4.350 0.001 0.000 0.303 223 T C -0.828 173.717 174.700 -0.258 0.000 1.015 223 T CA -0.724 61.313 62.100 -0.105 0.000 1.007 223 T CB 1.672 70.528 68.868 -0.020 0.000 1.034 223 T HN 0.321 nan 8.240 nan 0.000 0.446 224 A N 3.149 125.885 122.820 -0.141 0.000 2.410 224 A HA 0.772 5.093 4.320 0.001 0.000 0.289 224 A C -0.671 177.007 177.584 0.157 0.000 1.200 224 A CA -0.579 51.393 52.037 -0.108 0.000 0.751 224 A CB 0.651 19.590 19.000 -0.101 0.000 1.161 224 A HN 0.668 nan 8.150 nan 0.000 0.459 225 V N 2.131 122.081 119.914 0.060 0.000 2.715 225 V HA 0.707 4.828 4.120 0.001 0.000 0.310 225 V C -0.668 175.302 176.094 -0.207 0.000 1.054 225 V CA -0.740 61.493 62.300 -0.111 0.000 0.928 225 V CB 1.715 33.452 31.823 -0.144 0.000 1.007 225 V HN 0.838 nan 8.190 nan 0.000 0.437 226 L N 3.920 124.743 121.223 -0.666 0.000 2.372 226 L HA 0.709 5.050 4.340 0.001 0.000 0.274 226 L C -1.414 175.159 176.870 -0.496 0.000 0.988 226 L CA 0.037 54.602 54.840 -0.457 0.000 0.833 226 L CB 1.238 42.915 42.059 -0.636 0.000 1.236 226 L HN 0.472 nan 8.230 nan 0.000 0.410 227 F N 4.540 124.500 119.950 0.016 0.000 2.415 227 F HA 0.734 5.261 4.527 0.001 0.000 0.348 227 F C 0.582 176.384 175.800 0.003 0.000 1.119 227 F CA -0.454 57.544 58.000 -0.004 0.000 1.069 227 F CB 1.907 40.916 39.000 0.014 0.000 1.124 227 F HN 0.609 nan 8.300 nan 0.000 0.472 228 A N 3.511 126.405 122.820 0.124 0.000 2.709 228 A HA 0.453 4.773 4.320 0.001 0.000 0.332 228 A C -0.657 176.940 177.584 0.021 0.000 1.241 228 A CA -0.906 51.152 52.037 0.035 0.000 0.782 228 A CB -0.279 18.666 19.000 -0.090 0.000 1.109 228 A HN 0.714 nan 8.150 nan 0.000 0.472 229 N N 0.936 119.659 118.700 0.038 0.000 2.530 229 N HA 0.376 5.116 4.740 0.001 0.000 0.273 229 N C 0.847 176.353 175.510 -0.005 0.000 1.173 229 N CA 0.075 53.133 53.050 0.012 0.000 0.967 229 N CB 1.271 39.763 38.487 0.008 0.000 1.109 229 N HN 0.237 nan 8.380 nan 0.000 0.453 230 G N 0.750 109.543 108.800 -0.013 0.000 3.181 230 G HA2 0.062 4.022 3.960 0.001 0.000 0.219 230 G HA3 0.062 4.022 3.960 0.001 0.000 0.219 230 G C 0.582 175.475 174.900 -0.012 0.000 1.182 230 G CA -0.357 44.731 45.100 -0.021 0.000 0.791 230 G HN 0.643 nan 8.290 nan 0.000 0.537 231 L N 0.359 121.580 121.223 -0.004 0.000 3.062 231 L HA 0.303 4.643 4.340 0.001 0.000 0.264 231 L C 1.569 178.443 176.870 0.006 0.000 1.242 231 L CA 0.357 55.197 54.840 0.000 0.000 1.072 231 L CB -0.265 41.795 42.059 0.002 0.000 1.420 231 L HN 0.276 nan 8.230 nan 0.000 0.412 232 A N -0.863 121.959 122.820 0.003 0.000 2.732 232 A HA 0.537 4.858 4.320 0.001 0.000 0.201 232 A C 0.807 178.394 177.584 0.005 0.000 1.390 232 A CA 0.335 52.378 52.037 0.010 0.000 1.064 232 A CB 0.322 19.335 19.000 0.022 0.000 1.348 232 A HN 0.515 nan 8.150 nan 0.000 0.565 233 G N -1.193 107.604 108.800 -0.005 0.000 2.746 233 G HA2 0.439 4.400 3.960 0.001 0.000 0.685 233 G HA3 0.439 4.400 3.960 0.001 0.000 0.685 233 G C -0.144 174.746 174.900 -0.017 0.000 1.350 233 G CA 0.276 45.371 45.100 -0.008 0.000 0.837 233 G HN 1.717 nan 8.290 nan 0.000 0.564 234 E N -1.070 119.119 120.200 -0.017 0.000 2.452 234 E HA 0.484 4.834 4.350 0.001 0.000 0.261 234 E C 0.501 177.093 176.600 -0.012 0.000 0.987 234 E CA 0.631 57.017 56.400 -0.023 0.000 0.926 234 E CB 1.108 30.799 29.700 -0.015 0.000 0.934 234 E HN 1.929 nan 8.360 nan 0.000 0.452 235 V N 2.857 122.758 119.914 -0.022 0.000 2.735 235 V HA 0.282 4.402 4.120 0.001 0.000 0.310 235 V C -0.217 175.890 176.094 0.022 0.000 1.061 235 V CA -1.015 61.292 62.300 0.012 0.000 0.913 235 V CB 2.174 34.015 31.823 0.030 0.000 1.005 235 V HN 0.943 nan 8.190 nan 0.000 0.428 236 D N 2.946 123.374 120.400 0.047 0.000 2.426 236 D HA 0.167 4.807 4.640 0.001 0.000 0.261 236 D C 1.149 177.502 176.300 0.088 0.000 1.245 236 D CA 0.772 54.804 54.000 0.053 0.000 0.917 236 D CB 1.573 42.404 40.800 0.051 0.000 1.123 236 D HN 0.688 nan 8.370 nan 0.000 0.508 237 A N 3.831 126.694 122.820 0.071 0.000 1.948 237 A HA -0.111 4.210 4.320 0.001 0.000 0.220 237 A C 2.110 179.780 177.584 0.144 0.000 1.177 237 A CA 1.860 53.963 52.037 0.110 0.000 0.636 237 A CB -0.866 18.174 19.000 0.066 0.000 0.815 237 A HN 0.661 nan 8.150 nan 0.000 0.449 238 G N -0.990 107.864 108.800 0.091 0.000 2.471 238 G HA2 -0.123 3.837 3.960 0.001 0.000 0.219 238 G HA3 -0.123 3.837 3.960 0.001 0.000 0.219 238 G C 1.376 176.318 174.900 0.069 0.000 1.125 238 G CA 0.877 46.019 45.100 0.070 0.000 0.775 238 G HN 0.679 nan 8.290 nan 0.000 0.548 239 E N -0.901 119.354 120.200 0.092 0.000 2.318 239 E HA 0.087 4.437 4.350 0.001 0.000 0.193 239 E C 1.744 178.413 176.600 0.115 0.000 0.998 239 E CA -0.140 56.309 56.400 0.082 0.000 0.859 239 E CB 0.005 29.752 29.700 0.078 0.000 0.812 239 E HN 0.488 nan 8.360 nan 0.000 0.492 240 F N 1.914 121.878 119.950 0.024 0.000 2.416 240 F HA 0.016 4.543 4.527 0.001 0.000 0.296 240 F C 2.117 177.938 175.800 0.035 0.000 1.099 240 F CA 0.938 58.958 58.000 0.032 0.000 1.427 240 F CB 0.322 39.341 39.000 0.032 0.000 1.079 240 F HN -0.129 nan 8.300 nan 0.000 0.536 241 E N 0.506 120.758 120.200 0.087 0.000 2.150 241 E HA -0.179 4.171 4.350 0.001 0.000 0.193 241 E C 2.271 178.837 176.600 -0.056 0.000 0.985 241 E CA 1.239 57.642 56.400 0.006 0.000 0.814 241 E CB -0.043 29.703 29.700 0.077 0.000 0.752 241 E HN 0.614 nan 8.360 nan 0.000 0.466 242 E N 0.627 120.799 120.200 -0.045 0.000 2.047 242 E HA -0.113 4.237 4.350 0.001 0.000 0.191 242 E C 1.918 178.478 176.600 -0.067 0.000 0.987 242 E CA 1.353 57.721 56.400 -0.053 0.000 0.799 242 E CB -0.831 28.844 29.700 -0.041 0.000 0.752 242 E HN 0.427 nan 8.360 nan 0.000 0.449 243 A N 0.079 122.822 122.820 -0.129 0.000 1.930 243 A HA 0.144 4.464 4.320 0.001 0.000 0.217 243 A C 2.426 179.868 177.584 -0.236 0.000 1.175 243 A CA 1.665 53.609 52.037 -0.155 0.000 0.627 243 A CB -0.398 18.508 19.000 -0.156 0.000 0.815 243 A HN 0.562 nan 8.150 nan 0.000 0.443 244 L N -0.729 120.220 121.223 -0.456 0.000 2.083 244 L HA -0.175 4.165 4.340 0.001 0.000 0.209 244 L C 2.308 179.031 176.870 -0.245 0.000 1.083 244 L CA 2.482 57.040 54.840 -0.470 0.000 0.752 244 L CB -0.846 40.854 42.059 -0.598 0.000 0.899 244 L HN 0.614 nan 8.230 nan 0.000 0.433 245 H N -0.714 118.220 119.070 -0.226 0.000 2.276 245 H HA -0.129 4.427 4.556 0.001 0.000 0.301 245 H C 1.842 177.091 175.328 -0.132 0.000 1.073 245 H CA 2.086 58.033 56.048 -0.167 0.000 1.311 245 H CB -0.121 29.560 29.762 -0.136 0.000 1.379 245 H HN 0.328 nan 8.280 nan 0.000 0.494 246 T N 0.978 115.598 114.554 0.110 0.000 2.778 246 T HA -0.159 4.192 4.350 0.001 0.000 0.269 246 T C 2.085 176.792 174.700 0.012 0.000 1.050 246 T CA 1.347 63.483 62.100 0.061 0.000 1.137 246 T CB -0.448 68.437 68.868 0.027 0.000 0.860 246 T HN 0.498 nan 8.240 nan 0.000 0.468 247 A N 1.084 123.916 122.820 0.020 0.000 1.874 247 A HA 0.381 4.702 4.320 0.001 0.000 0.214 247 A C 2.649 180.352 177.584 0.198 0.000 1.189 247 A CA 1.411 53.526 52.037 0.129 0.000 0.615 247 A CB -1.025 18.113 19.000 0.230 0.000 0.830 247 A HN 0.482 nan 8.150 nan 0.000 0.443 248 A N -0.313 122.563 122.820 0.093 0.000 1.877 248 A HA -0.053 4.267 4.320 0.001 0.000 0.216 248 A C 2.102 179.497 177.584 -0.316 0.000 1.186 248 A CA 1.744 53.821 52.037 0.067 0.000 0.620 248 A CB -0.649 18.242 19.000 -0.182 0.000 0.822 248 A HN 0.728 nan 8.150 nan 0.000 0.443 249 L N -0.457 120.551 121.223 -0.358 0.000 2.201 249 L HA 0.017 4.358 4.340 0.001 0.000 0.212 249 L C 2.499 179.197 176.870 -0.288 0.000 1.105 249 L CA 1.855 56.455 54.840 -0.401 0.000 0.775 249 L CB -0.603 41.286 42.059 -0.283 0.000 0.913 249 L HN 0.332 nan 8.230 nan 0.000 0.440 250 A N -0.624 122.108 122.820 -0.147 0.000 1.897 250 A HA -0.083 4.238 4.320 0.001 0.000 0.215 250 A C 2.206 179.742 177.584 -0.079 0.000 1.181 250 A CA 1.670 53.655 52.037 -0.086 0.000 0.620 250 A CB -0.690 18.301 19.000 -0.016 0.000 0.821 250 A HN 0.464 nan 8.150 nan 0.000 0.443 251 L N -0.679 120.521 121.223 -0.038 0.000 2.056 251 L HA -0.127 4.213 4.340 0.001 0.000 0.207 251 L C 2.525 179.358 176.870 -0.061 0.000 1.078 251 L CA 0.797 55.653 54.840 0.026 0.000 0.749 251 L CB -0.575 41.626 42.059 0.236 0.000 0.901 251 L HN 0.223 nan 8.230 nan 0.000 0.433 252 V N 0.238 119.963 119.914 -0.315 0.000 2.252 252 V HA -0.350 3.771 4.120 0.001 0.000 0.249 252 V C 2.538 178.468 176.094 -0.273 0.000 1.056 252 V CA 1.916 63.974 62.300 -0.403 0.000 1.022 252 V CB -0.526 30.883 31.823 -0.691 0.000 0.641 252 V HN 0.433 nan 8.190 nan 0.000 0.445 253 K N -0.445 119.761 120.400 -0.323 0.000 2.152 253 K HA -0.224 4.097 4.320 0.001 0.000 0.206 253 K C 1.831 178.380 176.600 -0.085 0.000 1.048 253 K CA 1.786 57.943 56.287 -0.217 0.000 0.933 253 K CB -0.374 32.008 32.500 -0.197 0.000 0.721 253 K HN 0.503 nan 8.250 nan 0.000 0.447 254 D N 1.009 121.371 120.400 -0.063 0.000 2.097 254 D HA -0.104 4.537 4.640 0.001 0.000 0.195 254 D C 1.882 178.186 176.300 0.006 0.000 0.989 254 D CA 0.874 54.865 54.000 -0.015 0.000 0.827 254 D CB -0.202 40.598 40.800 -0.000 0.000 0.966 254 D HN 0.117 nan 8.370 nan 0.000 0.456 255 I N 0.920 121.496 120.570 0.011 0.000 2.127 255 I HA -0.304 3.866 4.170 0.001 0.000 0.241 255 I C 2.284 178.424 176.117 0.039 0.000 1.075 255 I CA 1.354 62.679 61.300 0.041 0.000 1.334 255 I CB -0.229 37.816 38.000 0.075 0.000 1.040 255 I HN -0.035 nan 8.210 nan 0.000 0.405 256 A N -0.880 121.954 122.820 0.024 0.000 2.066 256 A HA -0.124 4.196 4.320 0.001 0.000 0.218 256 A C 2.356 179.971 177.584 0.051 0.000 1.157 256 A CA 1.560 53.627 52.037 0.050 0.000 0.670 256 A CB -0.412 18.633 19.000 0.076 0.000 0.804 256 A HN 0.357 nan 8.150 nan 0.000 0.453 257 S N -0.983 114.738 115.700 0.035 0.000 2.527 257 S HA -0.032 4.438 4.470 0.001 0.000 0.222 257 S C 1.051 175.675 174.600 0.040 0.000 0.985 257 S CA 0.966 59.188 58.200 0.037 0.000 0.921 257 S CB -0.093 63.122 63.200 0.025 0.000 0.772 257 S HN 0.631 nan 8.310 nan 0.000 0.529 258 D N 0.723 121.148 120.400 0.042 0.000 2.501 258 D HA 0.235 4.876 4.640 0.001 0.000 0.224 258 D C 0.746 177.082 176.300 0.058 0.000 1.202 258 D CA -0.152 53.875 54.000 0.045 0.000 0.829 258 D CB 0.048 40.870 40.800 0.037 0.000 1.023 258 D HN 0.255 nan 8.370 nan 0.000 0.499 259 G N 0.867 109.708 108.800 0.068 0.000 2.464 259 G HA2 -0.079 3.882 3.960 0.001 0.000 0.231 259 G HA3 -0.079 3.882 3.960 0.001 0.000 0.231 259 G C 0.112 175.083 174.900 0.117 0.000 1.267 259 G CA -0.249 44.907 45.100 0.094 0.000 0.863 259 G HN 0.275 nan 8.290 nan 0.000 0.559 260 E N 0.814 121.112 120.200 0.165 0.000 2.606 260 E HA 0.199 4.549 4.350 0.001 0.000 0.248 260 E C 1.390 178.100 176.600 0.184 0.000 1.005 260 E CA 0.827 57.313 56.400 0.143 0.000 0.946 260 E CB 0.151 29.895 29.700 0.073 0.000 0.928 260 E HN 0.980 nan 8.360 nan 0.000 0.494 261 G N 2.695 111.552 108.800 0.095 0.000 2.269 261 G HA2 -0.348 3.613 3.960 0.001 0.000 0.277 261 G HA3 -0.348 3.613 3.960 0.001 0.000 0.277 261 G C 0.532 175.485 174.900 0.089 0.000 1.008 261 G CA 0.404 45.554 45.100 0.084 0.000 0.774 261 G HN 0.753 nan 8.290 nan 0.000 0.511 262 A N -1.218 121.657 122.820 0.091 0.000 2.256 262 A HA 0.913 5.233 4.320 0.001 0.000 0.276 262 A C 1.413 179.043 177.584 0.076 0.000 1.259 262 A CA 0.937 53.016 52.037 0.071 0.000 0.813 262 A CB 0.564 19.602 19.000 0.064 0.000 1.200 262 A HN 1.962 nan 8.150 nan 0.000 0.506 263 A N -1.585 121.286 122.820 0.084 0.000 2.654 263 A HA 0.384 4.704 4.320 0.001 0.000 0.203 263 A C 0.014 177.634 177.584 0.060 0.000 1.306 263 A CA 0.493 52.578 52.037 0.080 0.000 1.041 263 A CB 0.062 19.130 19.000 0.114 0.000 1.217 263 A HN 0.889 nan 8.150 nan 0.000 0.510 264 K N -0.037 120.399 120.400 0.060 0.000 2.557 264 K HA 0.656 4.977 4.320 0.001 0.000 0.261 264 K C -1.204 175.424 176.600 0.047 0.000 0.932 264 K CA -0.677 55.634 56.287 0.039 0.000 0.829 264 K CB 1.673 34.183 32.500 0.017 0.000 1.358 264 K HN 0.272 nan 8.250 nan 0.000 0.430 265 L N 3.143 124.395 121.223 0.049 0.000 2.375 265 L HA 0.573 4.914 4.340 0.001 0.000 0.271 265 L C -1.065 175.848 176.870 0.073 0.000 1.107 265 L CA -0.651 54.233 54.840 0.073 0.000 0.806 265 L CB 0.665 42.778 42.059 0.090 0.000 1.146 265 L HN 0.652 nan 8.230 nan 0.000 0.447 266 I N 3.723 124.345 120.570 0.087 0.000 2.498 266 I HA 0.401 4.572 4.170 0.001 0.000 0.290 266 I C -0.831 175.310 176.117 0.040 0.000 1.032 266 I CA -0.497 60.842 61.300 0.066 0.000 1.073 266 I CB 1.960 39.992 38.000 0.053 0.000 1.251 266 I HN 0.643 nan 8.210 nan 0.000 0.426 267 E N 6.161 126.356 120.200 -0.009 0.000 2.216 267 E HA 0.461 4.811 4.350 0.001 0.000 0.260 267 E C -1.748 174.752 176.600 -0.168 0.000 0.880 267 E CA -0.619 55.667 56.400 -0.190 0.000 0.765 267 E CB 1.926 31.559 29.700 -0.112 0.000 1.174 267 E HN 0.414 nan 8.360 nan 0.000 0.417 268 V N 5.421 125.201 119.914 -0.224 0.000 2.304 268 V HA 0.176 4.296 4.120 0.001 0.000 0.269 268 V C -0.162 175.851 176.094 -0.134 0.000 1.036 268 V CA -0.575 61.645 62.300 -0.133 0.000 0.840 268 V CB 0.765 32.537 31.823 -0.086 0.000 1.036 268 V HN 0.712 nan 8.190 nan 0.000 0.466 269 Q N 3.665 123.399 119.800 -0.110 0.000 2.389 269 Q HA 0.405 4.746 4.340 0.001 0.000 0.244 269 Q C -0.636 175.332 176.000 -0.053 0.000 1.056 269 Q CA -0.259 55.492 55.803 -0.086 0.000 0.908 269 Q CB 1.578 30.270 28.738 -0.076 0.000 1.273 269 Q HN 0.601 nan 8.270 nan 0.000 0.471 270 V N 3.012 122.915 119.914 -0.020 0.000 2.439 270 V HA 0.473 4.593 4.120 0.001 0.000 0.282 270 V C 0.413 176.513 176.094 0.010 0.000 1.039 270 V CA -0.312 61.987 62.300 -0.002 0.000 0.913 270 V CB 1.383 33.220 31.823 0.023 0.000 0.983 270 V HN 0.888 nan 8.190 nan 0.000 0.460 271 T N 0.093 114.645 114.554 -0.003 0.000 2.838 271 T HA 0.678 5.029 4.350 0.001 0.000 0.292 271 T C 0.691 175.390 174.700 -0.002 0.000 1.113 271 T CA -0.067 62.033 62.100 -0.001 0.000 1.008 271 T CB 1.666 70.526 68.868 -0.014 0.000 1.259 271 T HN 1.727 nan 8.240 nan 0.000 0.520 272 G N -0.041 108.759 108.800 -0.001 0.000 2.179 272 G HA2 0.099 4.059 3.960 0.001 0.000 0.257 272 G HA3 0.099 4.059 3.960 0.001 0.000 0.257 272 G C 0.500 175.400 174.900 0.000 0.000 1.010 272 G CA 0.350 45.448 45.100 -0.003 0.000 0.736 272 G HN 1.467 nan 8.290 nan 0.000 0.513 273 A N -0.255 122.569 122.820 0.006 0.000 2.262 273 A HA 0.721 5.042 4.320 0.001 0.000 0.273 273 A C 1.640 179.225 177.584 0.003 0.000 1.202 273 A CA 0.916 52.955 52.037 0.004 0.000 0.811 273 A CB 0.155 19.160 19.000 0.008 0.000 1.159 273 A HN 1.163 nan 8.150 nan 0.000 0.505 274 R N -0.826 119.673 120.500 -0.001 0.000 2.153 274 R HA 0.050 4.390 4.340 0.001 0.000 0.218 274 R C -0.536 175.765 176.300 0.001 0.000 1.072 274 R CA 1.464 57.563 56.100 -0.001 0.000 0.990 274 R CB -0.138 30.159 30.300 -0.004 0.000 0.889 274 R HN 0.799 nan 8.270 nan 0.000 0.452 275 D N -1.861 118.540 120.400 0.002 0.000 2.692 275 D HA 0.080 4.721 4.640 0.001 0.000 0.290 275 D C -0.588 175.722 176.300 0.016 0.000 1.281 275 D CA -0.767 53.238 54.000 0.009 0.000 0.804 275 D CB 0.264 41.065 40.800 0.002 0.000 1.331 275 D HN -0.208 nan 8.370 nan 0.000 0.432 276 D N -0.033 120.388 120.400 0.036 0.000 2.144 276 D HA -0.036 4.604 4.640 0.001 0.000 0.199 276 D C 1.964 178.243 176.300 -0.034 0.000 0.984 276 D CA 2.112 56.157 54.000 0.075 0.000 0.834 276 D CB -0.477 40.415 40.800 0.155 0.000 0.955 276 D HN 0.529 nan 8.370 nan 0.000 0.465 277 A N 0.927 123.708 122.820 -0.064 0.000 1.883 277 A HA -0.273 4.047 4.320 0.001 0.000 0.217 277 A C 2.154 179.657 177.584 -0.135 0.000 1.186 277 A CA 1.918 53.876 52.037 -0.132 0.000 0.624 277 A CB -0.772 18.178 19.000 -0.083 0.000 0.822 277 A HN 0.245 nan 8.150 nan 0.000 0.444 278 Q N -0.736 119.019 119.800 -0.075 0.000 2.050 278 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 278 Q C 2.240 178.203 176.000 -0.062 0.000 0.980 278 Q CA 1.552 57.318 55.803 -0.061 0.000 0.840 278 Q CB -0.339 28.379 28.738 -0.034 0.000 0.898 278 Q HN 0.614 nan 8.270 nan 0.000 0.424 279 A N 1.162 123.961 122.820 -0.036 0.000 1.978 279 A HA -0.229 4.092 4.320 0.001 0.000 0.220 279 A C 1.996 179.568 177.584 -0.021 0.000 1.170 279 A CA 1.760 53.801 52.037 0.006 0.000 0.636 279 A CB -0.480 18.567 19.000 0.079 0.000 0.810 279 A HN 0.385 nan 8.150 nan 0.000 0.448 280 K N -0.608 119.686 120.400 -0.178 0.000 2.044 280 K HA -0.095 4.226 4.320 0.001 0.000 0.204 280 K C 2.303 178.781 176.600 -0.204 0.000 1.049 280 K CA 0.951 57.018 56.287 -0.366 0.000 0.945 280 K CB -0.255 31.646 32.500 -0.998 0.000 0.724 280 K HN 0.371 nan 8.250 nan 0.000 0.440 281 R N 0.500 120.893 120.500 -0.178 0.000 2.134 281 R HA -0.190 4.150 4.340 0.001 0.000 0.248 281 R C 2.048 178.305 176.300 -0.072 0.000 1.143 281 R CA 2.235 58.270 56.100 -0.110 0.000 0.957 281 R CB -0.395 29.852 30.300 -0.088 0.000 0.867 281 R HN 0.131 nan 8.270 nan 0.000 0.441 282 V N -0.383 119.496 119.914 -0.058 0.000 2.358 282 V HA -0.128 3.992 4.120 0.001 0.000 0.246 282 V C 2.388 178.462 176.094 -0.033 0.000 1.047 282 V CA 1.967 64.243 62.300 -0.039 0.000 1.035 282 V CB -0.933 30.872 31.823 -0.030 0.000 0.658 282 V HN 0.647 nan 8.190 nan 0.000 0.452 283 G N -0.193 108.592 108.800 -0.025 0.000 2.422 283 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 283 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 283 G C 1.685 176.574 174.900 -0.019 0.000 1.146 283 G CA 0.534 45.626 45.100 -0.014 0.000 0.769 283 G HN 0.330 nan 8.290 nan 0.000 0.547 284 K N 0.424 120.808 120.400 -0.027 0.000 2.025 284 K HA -0.033 4.287 4.320 0.001 0.000 0.207 284 K C 2.760 179.347 176.600 -0.022 0.000 1.049 284 K CA 1.454 57.727 56.287 -0.023 0.000 0.933 284 K CB -1.045 31.431 32.500 -0.039 0.000 0.714 284 K HN 0.289 nan 8.250 nan 0.000 0.438 285 T N 1.467 116.005 114.554 -0.028 0.000 2.746 285 T HA -0.086 4.265 4.350 0.001 0.000 0.267 285 T C 2.138 176.826 174.700 -0.020 0.000 1.039 285 T CA 1.285 63.370 62.100 -0.025 0.000 1.142 285 T CB -0.307 68.544 68.868 -0.027 0.000 0.866 285 T HN -0.108 nan 8.240 nan 0.000 0.444 286 V N 0.949 120.850 119.914 -0.021 0.000 2.255 286 V HA -0.117 4.003 4.120 0.001 0.000 0.247 286 V C 2.564 178.653 176.094 -0.009 0.000 1.051 286 V CA 1.384 63.675 62.300 -0.016 0.000 1.018 286 V CB -0.694 31.115 31.823 -0.023 0.000 0.641 286 V HN 0.305 nan 8.190 nan 0.000 0.445 287 V N 0.543 120.450 119.914 -0.011 0.000 2.970 287 V HA -0.051 4.069 4.120 0.001 0.000 0.260 287 V C 1.671 177.759 176.094 -0.010 0.000 1.100 287 V CA 1.450 63.747 62.300 -0.005 0.000 1.122 287 V CB -0.540 31.279 31.823 -0.005 0.000 0.721 287 V HN 0.610 nan 8.190 nan 0.000 0.483 288 N N -0.190 118.501 118.700 -0.015 0.000 2.230 288 N HA 0.080 4.820 4.740 0.001 0.000 0.202 288 N C 0.690 176.183 175.510 -0.028 0.000 1.119 288 N CA 0.302 53.337 53.050 -0.024 0.000 0.851 288 N CB 0.504 38.978 38.487 -0.021 0.000 0.990 288 N HN 0.358 nan 8.380 nan 0.000 0.497 289 S N 2.193 117.880 115.700 -0.020 0.000 2.443 289 S HA 0.192 4.662 4.470 0.001 0.000 0.284 289 S C -1.467 173.118 174.600 -0.024 0.000 1.206 289 S CA -1.264 56.925 58.200 -0.019 0.000 1.074 289 S CB 1.029 64.223 63.200 -0.010 0.000 0.963 289 S HN -0.051 nan 8.310 nan 0.000 0.501 290 P HA -0.122 nan 4.420 nan 0.000 0.216 290 P C 1.259 178.543 177.300 -0.026 0.000 1.150 290 P CA 1.154 64.229 63.100 -0.042 0.000 0.843 290 P CB 0.068 31.744 31.700 -0.040 0.000 0.787 291 L N -1.679 119.534 121.223 -0.017 0.000 2.109 291 L HA -0.113 4.227 4.340 0.001 0.000 0.207 291 L C 2.374 179.245 176.870 0.003 0.000 1.086 291 L CA 1.098 55.931 54.840 -0.011 0.000 0.760 291 L CB -1.001 41.048 42.059 -0.016 0.000 0.910 291 L HN -0.137 nan 8.230 nan 0.000 0.437 292 V N 0.067 119.987 119.914 0.010 0.000 2.295 292 V HA -0.278 3.842 4.120 0.001 0.000 0.246 292 V C 2.450 178.567 176.094 0.039 0.000 1.049 292 V CA 1.746 64.068 62.300 0.037 0.000 1.024 292 V CB -0.513 31.334 31.823 0.040 0.000 0.648 292 V HN 0.412 nan 8.190 nan 0.000 0.447 293 K N 0.425 120.833 120.400 0.013 0.000 2.097 293 K HA -0.170 4.151 4.320 0.001 0.000 0.206 293 K C 2.178 178.796 176.600 0.030 0.000 1.049 293 K CA 1.987 58.278 56.287 0.006 0.000 0.933 293 K CB -0.456 32.018 32.500 -0.043 0.000 0.717 293 K HN 0.730 nan 8.250 nan 0.000 0.442 294 T N -1.047 113.521 114.554 0.024 0.000 2.896 294 T HA 0.082 4.433 4.350 0.001 0.000 0.263 294 T C 2.159 176.903 174.700 0.074 0.000 1.050 294 T CA 0.672 62.806 62.100 0.057 0.000 1.140 294 T CB -0.174 68.709 68.868 0.026 0.000 0.877 294 T HN 0.144 nan 8.240 nan 0.000 0.457 295 A N 1.563 124.403 122.820 0.034 0.000 1.883 295 A HA 0.002 4.322 4.320 0.001 0.000 0.217 295 A C 2.609 180.191 177.584 -0.003 0.000 1.186 295 A CA 1.763 53.804 52.037 0.007 0.000 0.624 295 A CB -1.252 17.753 19.000 0.007 0.000 0.822 295 A HN 0.382 nan 8.150 nan 0.000 0.444 296 V N -0.332 119.599 119.914 0.029 0.000 2.343 296 V HA -0.278 3.842 4.120 0.001 0.000 0.247 296 V C 2.487 178.590 176.094 0.015 0.000 1.051 296 V CA 2.485 64.794 62.300 0.015 0.000 1.036 296 V CB -1.076 30.781 31.823 0.056 0.000 0.654 296 V HN 0.876 nan 8.190 nan 0.000 0.451 297 H N 1.012 120.066 119.070 -0.027 0.000 2.457 297 H HA -0.077 4.480 4.556 0.001 0.000 0.297 297 H C 1.964 177.273 175.328 -0.031 0.000 1.092 297 H CA 1.672 57.705 56.048 -0.025 0.000 1.309 297 H CB -0.339 29.412 29.762 -0.019 0.000 1.382 297 H HN 0.390 nan 8.280 nan 0.000 0.535 298 G N -1.753 106.967 108.800 -0.132 0.000 3.233 298 G HA2 0.037 3.997 3.960 0.001 0.000 0.227 298 G HA3 0.037 3.997 3.960 0.001 0.000 0.227 298 G C 0.419 175.225 174.900 -0.156 0.000 1.175 298 G CA 0.290 45.284 45.100 -0.176 0.000 0.781 298 G HN 0.574 nan 8.290 nan 0.000 0.542 299 C N 0.395 119.602 119.300 -0.155 0.000 4.356 299 C HA -0.139 4.321 4.460 0.001 0.000 0.296 299 C C 0.281 175.180 174.990 -0.152 0.000 1.424 299 C CA 0.290 59.221 59.018 -0.145 0.000 2.000 299 C CB -2.350 25.310 27.740 -0.132 0.000 1.262 299 C HN 0.658 nan 8.230 nan 0.000 0.789 300 D N 0.440 120.747 120.400 -0.155 0.000 2.303 300 D HA 0.451 5.091 4.640 0.001 0.000 0.236 300 D C -2.191 173.938 176.300 -0.285 0.000 1.068 300 D CA -1.966 51.932 54.000 -0.170 0.000 0.830 300 D CB 1.272 42.004 40.800 -0.112 0.000 1.109 300 D HN 0.099 nan 8.370 nan 0.000 0.496 301 P HA 0.149 nan 4.420 nan 0.000 0.226 301 P C -0.454 176.691 177.300 -0.258 0.000 1.783 301 P CA -0.347 62.252 63.100 -0.836 0.000 0.980 301 P CB -0.333 31.013 31.700 -0.590 0.000 1.967 302 N N 1.831 120.480 118.700 -0.085 0.000 3.050 302 N HA -0.020 4.720 4.740 0.001 0.000 0.289 302 N C 1.135 176.730 175.510 0.142 0.000 1.209 302 N CA -0.393 52.649 53.050 -0.013 0.000 1.154 302 N CB -0.009 38.448 38.487 -0.049 0.000 1.444 302 N HN 0.405 nan 8.380 nan 0.000 0.529 303 W N 1.403 122.888 121.300 0.308 0.000 2.421 303 W HA 0.001 4.662 4.660 0.001 0.000 0.270 303 W C 1.075 177.627 176.519 0.055 0.000 1.233 303 W CA 0.570 58.060 57.345 0.241 0.000 1.226 303 W CB -1.008 28.600 29.460 0.247 0.000 1.121 303 W HN 0.248 nan 8.180 nan 0.000 0.579 304 G N 1.562 110.016 108.800 -0.577 0.000 2.448 304 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 304 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 304 G C 1.853 176.650 174.900 -0.172 0.000 1.127 304 G CA 0.725 45.507 45.100 -0.530 0.000 0.766 304 G HN 0.277 nan 8.290 nan 0.000 0.552 305 R N -0.465 119.977 120.500 -0.098 0.000 2.127 305 R HA 0.105 4.445 4.340 0.001 0.000 0.217 305 R C 2.594 178.902 176.300 0.012 0.000 1.074 305 R CA 0.568 56.648 56.100 -0.034 0.000 0.991 305 R CB -0.245 30.045 30.300 -0.017 0.000 0.895 305 R HN 0.280 nan 8.270 nan 0.000 0.450 306 V N 1.226 121.181 119.914 0.068 0.000 2.295 306 V HA -0.240 3.881 4.120 0.001 0.000 0.246 306 V C 2.466 178.565 176.094 0.009 0.000 1.049 306 V CA 2.017 64.349 62.300 0.053 0.000 1.024 306 V CB -0.699 31.163 31.823 0.064 0.000 0.648 306 V HN 0.370 nan 8.190 nan 0.000 0.447 307 A N 0.111 122.945 122.820 0.023 0.000 1.865 307 A HA -0.302 4.018 4.320 0.001 0.000 0.217 307 A C 2.299 179.859 177.584 -0.039 0.000 1.191 307 A CA 2.485 54.497 52.037 -0.042 0.000 0.623 307 A CB -0.696 18.286 19.000 -0.030 0.000 0.826 307 A HN 0.444 nan 8.150 nan 0.000 0.444 308 M N 0.209 119.790 119.600 -0.031 0.000 2.088 308 M HA -0.266 4.215 4.480 0.001 0.000 0.256 308 M C 2.254 178.539 176.300 -0.025 0.000 1.071 308 M CA 2.656 57.938 55.300 -0.030 0.000 1.097 308 M CB -1.063 31.516 32.600 -0.035 0.000 1.315 308 M HN 0.434 nan 8.290 nan 0.000 0.406 309 A N 0.621 123.428 122.820 -0.021 0.000 1.883 309 A HA -0.186 4.134 4.320 0.001 0.000 0.217 309 A C 2.159 179.729 177.584 -0.024 0.000 1.186 309 A CA 1.995 54.021 52.037 -0.019 0.000 0.624 309 A CB -1.056 17.935 19.000 -0.013 0.000 0.822 309 A HN 0.671 nan 8.150 nan 0.000 0.444 310 I N -0.248 120.305 120.570 -0.029 0.000 2.194 310 I HA -0.265 3.906 4.170 0.001 0.000 0.246 310 I C 2.666 178.766 176.117 -0.028 0.000 1.093 310 I CA 1.244 62.524 61.300 -0.033 0.000 1.355 310 I CB -0.728 37.245 38.000 -0.045 0.000 1.046 310 I HN 0.422 nan 8.210 nan 0.000 0.413 311 G N 0.858 109.642 108.800 -0.027 0.000 2.450 311 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 311 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 311 G C 1.635 176.525 174.900 -0.017 0.000 1.130 311 G CA 0.393 45.481 45.100 -0.020 0.000 0.760 311 G HN 0.361 nan 8.290 nan 0.000 0.557 312 K N -0.466 119.923 120.400 -0.018 0.000 2.442 312 K HA -0.042 4.278 4.320 0.001 0.000 0.199 312 K C 0.551 177.141 176.600 -0.018 0.000 1.044 312 K CA 0.226 56.502 56.287 -0.017 0.000 0.941 312 K CB -0.214 32.275 32.500 -0.018 0.000 0.759 312 K HN 0.233 nan 8.250 nan 0.000 0.472 313 C N 2.607 121.895 119.300 -0.019 0.000 2.861 313 C HA 0.087 4.548 4.460 0.001 0.000 0.542 313 C C 1.822 176.802 174.990 -0.016 0.000 1.074 313 C CA -0.480 58.526 59.018 -0.020 0.000 1.232 313 C CB -1.759 25.966 27.740 -0.024 0.000 1.433 313 C HN 0.406 nan 8.230 nan 0.000 0.606 314 S N -0.685 115.007 115.700 -0.014 0.000 2.522 314 S HA -0.078 4.392 4.470 0.001 0.000 0.227 314 S C 0.908 175.502 174.600 -0.010 0.000 0.986 314 S CA 0.945 59.139 58.200 -0.010 0.000 0.929 314 S CB -0.129 63.065 63.200 -0.009 0.000 0.769 314 S HN 0.648 nan 8.310 nan 0.000 0.529 315 D N 1.780 122.173 120.400 -0.012 0.000 2.339 315 D HA 0.100 4.740 4.640 0.001 0.000 0.217 315 D C -0.387 175.906 176.300 -0.012 0.000 1.050 315 D CA 0.309 54.302 54.000 -0.012 0.000 0.856 315 D CB -0.047 40.745 40.800 -0.013 0.000 0.922 315 D HN 0.431 nan 8.370 nan 0.000 0.518 316 D N 0.832 121.225 120.400 -0.013 0.000 2.639 316 D HA 0.007 4.647 4.640 0.001 0.000 0.233 316 D C 1.235 177.530 176.300 -0.008 0.000 1.161 316 D CA 0.123 54.116 54.000 -0.012 0.000 1.003 316 D CB 0.632 41.422 40.800 -0.016 0.000 1.034 316 D HN 0.073 nan 8.370 nan 0.000 0.514 317 T N -2.022 112.529 114.554 -0.006 0.000 3.160 317 T HA -0.114 4.237 4.350 0.001 0.000 0.257 317 T C 0.897 175.597 174.700 -0.001 0.000 1.147 317 T CA 0.092 62.191 62.100 -0.003 0.000 1.064 317 T CB 0.076 68.943 68.868 -0.002 0.000 0.949 317 T HN 0.107 nan 8.240 nan 0.000 0.526 318 D N 0.577 120.975 120.400 -0.003 0.000 2.349 318 D HA 0.083 4.723 4.640 0.001 0.000 0.214 318 D C 0.604 176.904 176.300 0.001 0.000 1.063 318 D CA -0.479 53.520 54.000 -0.001 0.000 0.847 318 D CB -0.430 40.368 40.800 -0.003 0.000 0.933 318 D HN 0.477 nan 8.370 nan 0.000 0.513 319 I N 1.892 122.462 120.570 -0.000 0.000 2.483 319 I HA 0.020 4.190 4.170 0.001 0.000 0.291 319 I C 0.073 176.196 176.117 0.010 0.000 1.112 319 I CA 0.071 61.373 61.300 0.002 0.000 1.350 319 I CB 0.235 38.233 38.000 -0.003 0.000 1.419 319 I HN -0.156 nan 8.210 nan 0.000 0.523 320 D N 6.819 127.229 120.400 0.017 0.000 2.373 320 D HA 0.081 4.721 4.640 0.001 0.000 0.227 320 D C 1.070 177.398 176.300 0.048 0.000 1.091 320 D CA -0.477 53.539 54.000 0.026 0.000 0.840 320 D CB 1.321 42.133 40.800 0.021 0.000 1.060 320 D HN 0.584 nan 8.370 nan 0.000 0.502 321 Q N 2.144 121.979 119.800 0.058 0.000 2.439 321 Q HA -0.128 4.213 4.340 0.001 0.000 0.211 321 Q C 0.581 176.688 176.000 0.177 0.000 0.978 321 Q CA 1.292 57.156 55.803 0.102 0.000 0.897 321 Q CB 0.105 28.895 28.738 0.087 0.000 0.956 321 Q HN 0.506 nan 8.270 nan 0.000 0.483 322 E N 0.426 120.688 120.200 0.103 0.000 2.385 322 E HA 0.038 4.388 4.350 0.001 0.000 0.194 322 E C 1.353 177.973 176.600 0.033 0.000 1.013 322 E CA 0.152 56.592 56.400 0.066 0.000 0.866 322 E CB 0.385 30.104 29.700 0.031 0.000 0.832 322 E HN 0.395 nan 8.360 nan 0.000 0.500 323 R N 0.017 120.546 120.500 0.048 0.000 2.365 323 R HA 0.166 4.506 4.340 0.001 0.000 0.223 323 R C 0.169 176.494 176.300 0.042 0.000 0.899 323 R CA -0.126 55.987 56.100 0.022 0.000 1.059 323 R CB 0.957 31.264 30.300 0.012 0.000 1.086 323 R HN -0.102 nan 8.270 nan 0.000 0.522 324 V N 2.526 122.501 119.914 0.102 0.000 2.637 324 V HA 0.074 4.195 4.120 0.001 0.000 0.296 324 V C 0.601 176.809 176.094 0.190 0.000 1.046 324 V CA 0.163 62.534 62.300 0.118 0.000 1.066 324 V CB 1.210 33.093 31.823 0.100 0.000 0.968 324 V HN 0.313 nan 8.190 nan 0.000 0.483 325 T N 3.570 118.181 114.554 0.096 0.000 2.863 325 T HA 0.809 5.160 4.350 0.001 0.000 0.285 325 T C -0.907 173.814 174.700 0.036 0.000 1.009 325 T CA -0.640 61.506 62.100 0.077 0.000 0.989 325 T CB 1.522 70.374 68.868 -0.027 0.000 1.004 325 T HN 0.336 nan 8.240 nan 0.000 0.455 326 I N 2.629 123.213 120.570 0.023 0.000 2.582 326 I HA 0.616 4.786 4.170 0.001 0.000 0.292 326 I C -0.162 175.870 176.117 -0.142 0.000 1.066 326 I CA -1.123 60.126 61.300 -0.085 0.000 1.053 326 I CB 2.257 40.206 38.000 -0.085 0.000 1.241 326 I HN 0.829 nan 8.210 nan 0.000 0.421 327 R N 4.387 124.755 120.500 -0.219 0.000 2.771 327 R HA 0.671 5.011 4.340 0.001 0.000 0.274 327 R C -2.097 174.015 176.300 -0.313 0.000 0.987 327 R CA -0.685 55.307 56.100 -0.179 0.000 0.908 327 R CB 1.730 31.972 30.300 -0.096 0.000 1.213 327 R HN 0.262 nan 8.270 nan 0.000 0.468 328 F N 1.828 121.808 119.950 0.049 0.000 2.402 328 F HA 0.555 5.082 4.527 0.000 0.000 0.355 328 F C 1.182 176.932 175.800 -0.083 0.000 1.123 328 F CA 0.791 58.851 58.000 0.100 0.000 1.021 328 F CB 1.791 40.909 39.000 0.197 0.000 1.160 328 F HN 1.071 nan 8.300 nan 0.000 0.451 329 G N 3.201 111.890 108.800 -0.184 0.000 2.523 329 G HA2 -0.261 3.699 3.960 0.001 0.000 0.271 329 G HA3 -0.261 3.699 3.960 0.001 0.000 0.271 329 G C 0.879 175.654 174.900 -0.208 0.000 1.146 329 G CA 0.213 44.971 45.100 -0.570 0.000 0.961 329 G HN 0.462 nan 8.290 nan 0.000 0.549 330 E N 0.050 120.156 120.200 -0.157 0.000 2.400 330 E HA 0.192 4.542 4.350 0.001 0.000 0.195 330 E C 1.231 177.799 176.600 -0.053 0.000 1.012 330 E CA 0.650 56.999 56.400 -0.085 0.000 0.875 330 E CB 0.378 30.038 29.700 -0.067 0.000 0.859 330 E HN 0.438 nan 8.360 nan 0.000 0.498 331 V N 3.011 122.905 119.914 -0.033 0.000 2.470 331 V HA 0.033 4.153 4.120 0.001 0.000 0.276 331 V C 0.451 176.557 176.094 0.019 0.000 1.040 331 V CA -0.239 62.064 62.300 0.006 0.000 1.008 331 V CB 0.550 32.399 31.823 0.043 0.000 0.990 331 V HN 0.094 nan 8.190 nan 0.000 0.477 332 E N 4.040 124.231 120.200 -0.014 0.000 2.259 332 E HA 0.303 4.653 4.350 0.001 0.000 0.281 332 E C 0.532 177.108 176.600 -0.041 0.000 1.037 332 E CA -0.447 55.927 56.400 -0.043 0.000 0.854 332 E CB 1.534 31.190 29.700 -0.073 0.000 1.051 332 E HN 0.610 nan 8.360 nan 0.000 0.409 333 V N 2.514 122.397 119.914 -0.053 0.000 3.645 333 V HA 0.307 4.427 4.120 0.001 0.000 0.275 333 V C -0.245 175.561 176.094 -0.480 0.000 1.356 333 V CA -0.193 62.046 62.300 -0.101 0.000 1.051 333 V CB -0.461 31.476 31.823 0.190 0.000 0.828 333 V HN 0.639 nan 8.190 nan 0.000 0.441 334 Y N 1.907 121.857 120.300 -0.583 0.000 2.386 334 Y HA 0.800 5.350 4.550 0.001 0.000 0.334 334 Y C -3.158 172.510 175.900 -0.386 0.000 1.002 334 Y CA -2.628 55.027 58.100 -0.743 0.000 1.068 334 Y CB 2.676 40.559 38.460 -0.961 0.000 1.203 334 Y HN 0.001 nan 8.280 nan 0.000 0.443 335 P HA 0.266 nan 4.420 nan 0.000 0.274 335 P C -2.734 174.227 177.300 -0.565 0.000 1.237 335 P CA -1.348 61.097 63.100 -1.092 0.000 0.793 335 P CB 0.264 31.496 31.700 -0.781 0.000 0.977 336 P HA 0.256 nan 4.420 nan 0.000 0.275 336 P C 0.152 177.379 177.300 -0.121 0.000 1.227 336 P CA 0.284 63.265 63.100 -0.198 0.000 0.781 336 P CB 0.213 31.904 31.700 -0.014 0.000 0.906 337 D N 0.598 121.003 120.400 0.007 0.000 3.168 337 D HA 0.171 4.811 4.640 0.001 0.000 0.219 337 D C 1.635 177.945 176.300 0.016 0.000 1.310 337 D CA 0.662 54.668 54.000 0.011 0.000 1.348 337 D CB -1.116 39.689 40.800 0.008 0.000 0.925 337 D HN 0.298 nan 8.370 nan 0.000 0.185 338 D N -0.291 120.117 120.400 0.014 0.000 2.218 338 D HA 0.230 4.871 4.640 0.001 0.000 0.204 338 D C 2.212 178.521 176.300 0.015 0.000 0.976 338 D CA 2.542 56.552 54.000 0.016 0.000 0.853 338 D CB -0.631 40.177 40.800 0.012 0.000 0.939 338 D HN 0.675 nan 8.370 nan 0.000 0.481 339 A N -0.081 122.746 122.820 0.013 0.000 1.898 339 A HA 0.195 4.515 4.320 0.001 0.000 0.216 339 A C 2.347 179.941 177.584 0.017 0.000 1.181 339 A CA 1.172 53.217 52.037 0.013 0.000 0.620 339 A CB -0.331 18.675 19.000 0.009 0.000 0.819 339 A HN 0.482 nan 8.150 nan 0.000 0.442 340 L N -0.915 120.319 121.223 0.018 0.000 2.156 340 L HA -0.126 4.214 4.340 0.001 0.000 0.208 340 L C 3.271 180.163 176.870 0.037 0.000 1.095 340 L CA 1.069 55.924 54.840 0.024 0.000 0.770 340 L CB -0.544 41.527 42.059 0.021 0.000 0.914 340 L HN 0.491 nan 8.230 nan 0.000 0.439 341 R N 0.408 120.929 120.500 0.036 0.000 2.092 341 R HA 0.002 4.343 4.340 0.001 0.000 0.231 341 R C 2.282 178.601 176.300 0.031 0.000 1.119 341 R CA 1.512 57.636 56.100 0.040 0.000 0.970 341 R CB -1.554 28.767 30.300 0.036 0.000 0.864 341 R HN 0.463 nan 8.270 nan 0.000 0.440 342 A N 0.595 123.430 122.820 0.025 0.000 1.968 342 A HA 0.355 4.676 4.320 0.001 0.000 0.217 342 A C 2.793 180.394 177.584 0.029 0.000 1.169 342 A CA 1.472 53.521 52.037 0.021 0.000 0.638 342 A CB -0.664 18.346 19.000 0.016 0.000 0.812 342 A HN 0.869 nan 8.150 nan 0.000 0.446 343 A N -0.360 122.480 122.820 0.034 0.000 1.883 343 A HA -0.050 4.271 4.320 0.001 0.000 0.217 343 A C 2.201 179.828 177.584 0.072 0.000 1.186 343 A CA 1.931 53.994 52.037 0.043 0.000 0.624 343 A CB -0.922 18.096 19.000 0.031 0.000 0.822 343 A HN 0.392 nan 8.150 nan 0.000 0.444 344 V N -0.314 119.644 119.914 0.075 0.000 2.427 344 V HA -0.180 3.940 4.120 0.001 0.000 0.248 344 V C 3.013 179.147 176.094 0.067 0.000 1.051 344 V CA 1.744 64.108 62.300 0.107 0.000 1.048 344 V CB -1.135 30.749 31.823 0.102 0.000 0.666 344 V HN 0.616 nan 8.190 nan 0.000 0.456 345 A N -0.608 122.226 122.820 0.024 0.000 1.933 345 A HA -0.186 4.134 4.320 0.001 0.000 0.218 345 A C 2.224 179.808 177.584 0.000 0.000 1.175 345 A CA 1.503 53.532 52.037 -0.012 0.000 0.628 345 A CB -0.385 18.607 19.000 -0.014 0.000 0.814 345 A HN 0.472 nan 8.150 nan 0.000 0.444 346 E N -0.774 119.445 120.200 0.032 0.000 2.106 346 E HA -0.201 4.149 4.350 0.001 0.000 0.192 346 E C 1.810 178.451 176.600 0.068 0.000 0.984 346 E CA 1.501 57.925 56.400 0.039 0.000 0.806 346 E CB -0.410 29.318 29.700 0.046 0.000 0.750 346 E HN 0.861 nan 8.360 nan 0.000 0.458 347 H N 0.146 119.218 119.070 0.004 0.000 2.357 347 H HA -0.033 4.524 4.556 0.001 0.000 0.301 347 H C 1.880 177.214 175.328 0.009 0.000 1.082 347 H CA 1.246 57.308 56.048 0.023 0.000 1.342 347 H CB -0.127 29.669 29.762 0.056 0.000 1.389 347 H HN 0.022 nan 8.280 nan 0.000 0.511 348 L N -0.084 121.066 121.223 -0.122 0.000 2.418 348 L HA 0.083 4.423 4.340 0.001 0.000 0.218 348 L C 2.296 179.078 176.870 -0.147 0.000 1.125 348 L CA 0.688 55.407 54.840 -0.202 0.000 0.835 348 L CB -0.106 41.829 42.059 -0.207 0.000 0.953 348 L HN 0.178 nan 8.230 nan 0.000 0.454 349 R N -0.523 119.919 120.500 -0.097 0.000 2.193 349 R HA 0.068 4.408 4.340 0.001 0.000 0.213 349 R C 1.248 177.508 176.300 -0.066 0.000 1.055 349 R CA 0.510 56.566 56.100 -0.074 0.000 0.995 349 R CB -0.316 29.956 30.300 -0.046 0.000 0.893 349 R HN 0.358 nan 8.270 nan 0.000 0.459 350 G N 1.195 109.949 108.800 -0.077 0.000 2.653 350 G HA2 -0.026 3.934 3.960 0.001 0.000 0.265 350 G HA3 -0.026 3.934 3.960 0.001 0.000 0.265 350 G C 0.013 174.878 174.900 -0.059 0.000 1.237 350 G CA -0.167 44.900 45.100 -0.055 0.000 0.946 350 G HN 0.212 nan 8.290 nan 0.000 0.522 351 D N -2.063 118.320 120.400 -0.027 0.000 2.360 351 D HA 0.049 4.690 4.640 0.001 0.000 0.210 351 D C 0.352 176.651 176.300 -0.001 0.000 1.047 351 D CA 0.278 54.272 54.000 -0.010 0.000 0.854 351 D CB 0.369 41.174 40.800 0.008 0.000 0.936 351 D HN 0.447 nan 8.370 nan 0.000 0.514 352 E N 0.564 120.758 120.200 -0.009 0.000 2.235 352 E HA 0.409 4.759 4.350 0.001 0.000 0.252 352 E C -1.211 175.378 176.600 -0.018 0.000 0.886 352 E CA -0.707 55.707 56.400 0.022 0.000 0.767 352 E CB 2.666 32.404 29.700 0.064 0.000 1.205 352 E HN -0.092 nan 8.360 nan 0.000 0.421 353 V N 3.231 123.126 119.914 -0.030 0.000 2.435 353 V HA 0.301 4.421 4.120 0.001 0.000 0.290 353 V C -0.088 176.097 176.094 0.152 0.000 1.030 353 V CA -0.778 61.461 62.300 -0.101 0.000 0.881 353 V CB 1.851 33.613 31.823 -0.100 0.000 0.983 353 V HN 0.399 nan 8.190 nan 0.000 0.445 354 V N 6.447 126.625 119.914 0.439 0.000 2.357 354 V HA 0.487 4.607 4.120 0.001 0.000 0.284 354 V C -0.180 176.044 176.094 0.216 0.000 1.018 354 V CA -0.372 62.096 62.300 0.280 0.000 0.841 354 V CB 1.534 33.477 31.823 0.201 0.000 0.991 354 V HN 0.665 nan 8.190 nan 0.000 0.437 355 I N 4.468 125.067 120.570 0.049 0.000 2.328 355 I HA 0.545 4.716 4.170 0.001 0.000 0.287 355 I C 0.883 176.923 176.117 -0.128 0.000 1.012 355 I CA -0.068 61.165 61.300 -0.113 0.000 1.195 355 I CB 1.451 39.382 38.000 -0.115 0.000 1.350 355 I HN 0.705 nan 8.210 nan 0.000 0.464 356 G N 7.250 115.954 108.800 -0.160 0.000 2.356 356 G HA2 0.777 4.737 3.960 0.001 0.000 0.322 356 G HA3 0.777 4.737 3.960 0.001 0.000 0.322 356 G C -0.740 174.085 174.900 -0.126 0.000 1.125 356 G CA -0.377 44.652 45.100 -0.118 0.000 0.885 356 G HN 0.522 nan 8.290 nan 0.000 0.467 357 I N 1.423 121.941 120.570 -0.086 0.000 2.534 357 I HA 0.191 4.362 4.170 0.001 0.000 0.286 357 I C -1.458 174.634 176.117 -0.043 0.000 1.094 357 I CA -0.613 60.646 61.300 -0.069 0.000 1.055 357 I CB 2.533 40.495 38.000 -0.064 0.000 1.225 357 I HN 0.453 nan 8.210 nan 0.000 0.435 358 D N 5.597 125.978 120.400 -0.032 0.000 2.217 358 D HA 0.464 5.104 4.640 0.001 0.000 0.243 358 D C 0.426 176.720 176.300 -0.008 0.000 1.054 358 D CA -0.400 53.588 54.000 -0.021 0.000 0.838 358 D CB 1.659 42.445 40.800 -0.024 0.000 1.162 358 D HN 0.417 nan 8.370 nan 0.000 0.472 359 L N 3.203 124.422 121.223 -0.006 0.000 2.554 359 L HA 0.338 4.678 4.340 0.001 0.000 0.225 359 L C 1.002 177.873 176.870 0.001 0.000 1.104 359 L CA 0.074 54.913 54.840 -0.001 0.000 0.866 359 L CB -0.236 41.821 42.059 -0.003 0.000 1.047 359 L HN 0.699 nan 8.230 nan 0.000 0.468 360 A N 0.740 123.558 122.820 -0.004 0.000 2.610 360 A HA -0.218 4.102 4.320 0.001 0.000 0.299 360 A C 0.841 178.423 177.584 -0.004 0.000 1.487 360 A CA 1.147 53.181 52.037 -0.006 0.000 0.743 360 A CB -1.980 17.016 19.000 -0.007 0.000 1.070 360 A HN 0.511 nan 8.150 nan 0.000 0.439 361 I N -2.571 117.997 120.570 -0.003 0.000 3.623 361 I HA 0.504 4.675 4.170 0.001 0.000 0.253 361 I C 1.432 177.547 176.117 -0.003 0.000 1.144 361 I CA 0.630 61.928 61.300 -0.003 0.000 1.461 361 I CB -0.072 37.927 38.000 -0.002 0.000 1.575 361 I HN 0.667 nan 8.210 nan 0.000 0.445 362 A N 0.451 123.270 122.820 -0.002 0.000 4.069 362 A HA 0.585 4.905 4.320 0.001 0.000 0.188 362 A C 0.191 177.775 177.584 -0.000 0.000 0.718 362 A CA 0.611 52.648 52.037 -0.001 0.000 0.753 362 A CB -0.587 18.413 19.000 0.000 0.000 1.566 362 A HN 0.206 nan 8.150 nan 0.000 0.836 363 D N -0.340 120.062 120.400 0.003 0.000 2.398 363 D HA 0.449 5.089 4.640 0.001 0.000 0.210 363 D C 0.910 177.218 176.300 0.012 0.000 1.094 363 D CA 0.556 54.558 54.000 0.004 0.000 0.839 363 D CB -0.112 40.689 40.800 0.002 0.000 0.963 363 D HN 1.146 nan 8.370 nan 0.000 0.506 364 G N 0.027 108.837 108.800 0.017 0.000 2.265 364 G HA2 0.497 4.457 3.960 0.001 0.000 0.240 364 G HA3 0.497 4.457 3.960 0.001 0.000 0.240 364 G C 0.144 175.071 174.900 0.044 0.000 1.270 364 G CA 0.803 45.922 45.100 0.032 0.000 0.901 364 G HN 1.119 nan 8.290 nan 0.000 0.507 365 A N 1.712 124.577 122.820 0.075 0.000 2.515 365 A HA 0.860 5.180 4.320 0.001 0.000 0.298 365 A C -1.388 176.305 177.584 0.181 0.000 1.059 365 A CA -0.618 51.467 52.037 0.080 0.000 0.698 365 A CB 1.747 20.762 19.000 0.026 0.000 1.289 365 A HN 1.243 nan 8.150 nan 0.000 0.404 366 F N 0.209 120.141 119.950 -0.030 0.000 2.704 366 F HA 0.526 5.054 4.527 0.001 0.000 0.312 366 F C -0.716 175.051 175.800 -0.054 0.000 1.108 366 F CA 0.175 58.158 58.000 -0.028 0.000 1.005 366 F CB 1.913 40.899 39.000 -0.023 0.000 1.277 366 F HN 0.552 nan 8.300 nan 0.000 0.445 367 T N 5.058 119.485 114.554 -0.213 0.000 2.792 367 T HA 0.668 5.018 4.350 0.001 0.000 0.280 367 T C -0.675 173.953 174.700 -0.120 0.000 0.990 367 T CA -0.550 61.450 62.100 -0.167 0.000 0.960 367 T CB 1.339 70.050 68.868 -0.262 0.000 0.939 367 T HN 0.651 nan 8.240 nan 0.000 0.439 368 V N 1.331 121.160 119.914 -0.141 0.000 3.166 368 V HA 0.858 4.978 4.120 0.001 0.000 0.317 368 V C -1.770 174.061 176.094 -0.439 0.000 1.136 368 V CA -1.018 61.234 62.300 -0.080 0.000 1.035 368 V CB 1.541 33.414 31.823 0.082 0.000 1.110 368 V HN 0.803 nan 8.190 nan 0.000 0.450 369 Y N -0.160 120.162 120.300 0.036 0.000 2.492 369 Y HA 0.914 5.464 4.550 0.000 0.000 0.346 369 Y C 0.548 176.458 175.900 0.016 0.000 0.997 369 Y CA 0.240 58.349 58.100 0.014 0.000 1.025 369 Y CB 2.526 40.978 38.460 -0.014 0.000 1.263 369 Y HN 1.231 nan 8.280 nan 0.000 0.454 370 G N -0.198 108.691 108.800 0.149 0.000 2.561 370 G HA2 0.566 4.527 3.960 0.001 0.000 0.310 370 G HA3 0.566 4.527 3.960 0.001 0.000 0.310 370 G C -1.445 173.498 174.900 0.073 0.000 1.292 370 G CA -0.337 44.816 45.100 0.088 0.000 0.811 370 G HN 1.057 nan 8.290 nan 0.000 0.482 371 C N -0.491 118.831 119.300 0.037 0.000 3.285 371 C HA 0.862 5.323 4.460 0.001 0.000 0.320 371 C C -0.313 174.682 174.990 0.008 0.000 1.411 371 C CA -0.550 58.487 59.018 0.033 0.000 1.429 371 C CB 1.418 29.180 27.740 0.036 0.000 1.812 371 C HN 1.013 nan 8.230 nan 0.000 0.454 372 D N 0.545 120.961 120.400 0.026 0.000 2.363 372 D HA 0.385 5.026 4.640 0.001 0.000 0.240 372 D C -0.629 175.642 176.300 -0.048 0.000 1.236 372 D CA -0.189 53.828 54.000 0.027 0.000 0.927 372 D CB 0.556 41.423 40.800 0.112 0.000 1.150 372 D HN 0.665 nan 8.370 nan 0.000 0.458 373 L N 0.239 121.408 121.223 -0.090 0.000 2.322 373 L HA 0.541 4.881 4.340 0.001 0.000 0.281 373 L C -0.223 176.443 176.870 -0.340 0.000 1.014 373 L CA 0.004 54.727 54.840 -0.196 0.000 0.815 373 L CB 1.496 43.445 42.059 -0.182 0.000 1.247 373 L HN 0.812 nan 8.230 nan 0.000 0.421 374 T N -0.293 114.069 114.554 -0.319 0.000 2.887 374 T HA 0.452 4.802 4.350 0.001 0.000 0.292 374 T C 0.517 175.109 174.700 -0.180 0.000 1.087 374 T CA -0.573 61.223 62.100 -0.506 0.000 1.009 374 T CB 1.176 69.843 68.868 -0.335 0.000 1.203 374 T HN 0.648 nan 8.240 nan 0.000 0.518 375 E N 0.335 120.449 120.200 -0.142 0.000 2.204 375 E HA 0.018 4.369 4.350 0.001 0.000 0.194 375 E C 2.162 178.766 176.600 0.007 0.000 0.989 375 E CA 0.839 57.221 56.400 -0.030 0.000 0.824 375 E CB -0.507 29.188 29.700 -0.007 0.000 0.756 375 E HN 0.851 nan 8.360 nan 0.000 0.477 376 G N 1.203 110.008 108.800 0.008 0.000 2.446 376 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 376 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 376 G C 1.408 176.330 174.900 0.036 0.000 1.168 376 G CA 0.922 46.036 45.100 0.023 0.000 0.771 376 G HN 0.293 nan 8.290 nan 0.000 0.551 377 Y N 1.139 121.410 120.300 -0.049 0.000 2.128 377 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 377 Y C 2.867 178.748 175.900 -0.031 0.000 1.154 377 Y CA 1.846 59.924 58.100 -0.037 0.000 1.149 377 Y CB -0.343 38.090 38.460 -0.045 0.000 0.976 377 Y HN 0.045 nan 8.280 nan 0.000 0.505 378 V N 0.912 120.927 119.914 0.168 0.000 2.295 378 V HA -0.311 3.810 4.120 0.001 0.000 0.246 378 V C 2.511 178.591 176.094 -0.024 0.000 1.049 378 V CA 2.313 64.662 62.300 0.082 0.000 1.024 378 V CB -0.803 31.070 31.823 0.083 0.000 0.648 378 V HN 0.386 nan 8.190 nan 0.000 0.447 379 R N 0.018 120.507 120.500 -0.018 0.000 2.091 379 R HA -0.157 4.183 4.340 0.001 0.000 0.238 379 R C 2.234 178.498 176.300 -0.059 0.000 1.136 379 R CA 1.781 57.863 56.100 -0.029 0.000 0.959 379 R CB -0.336 29.955 30.300 -0.014 0.000 0.856 379 R HN 0.473 nan 8.270 nan 0.000 0.437 380 L N 0.462 121.629 121.223 -0.093 0.000 2.027 380 L HA -0.147 4.193 4.340 0.001 0.000 0.206 380 L C 1.954 178.733 176.870 -0.153 0.000 1.074 380 L CA 1.198 55.966 54.840 -0.119 0.000 0.745 380 L CB -0.589 41.384 42.059 -0.143 0.000 0.898 380 L HN 0.290 nan 8.230 nan 0.000 0.433 381 N N -0.083 118.474 118.700 -0.237 0.000 2.457 381 N HA -0.060 4.680 4.740 0.001 0.000 0.180 381 N C 2.015 177.455 175.510 -0.115 0.000 1.050 381 N CA 1.199 54.114 53.050 -0.226 0.000 0.906 381 N CB 0.161 38.414 38.487 -0.389 0.000 0.968 381 N HN 0.389 nan 8.380 nan 0.000 0.445 382 S N 0.807 116.457 115.700 -0.084 0.000 2.388 382 S HA 0.071 4.542 4.470 0.001 0.000 0.223 382 S C 1.280 175.857 174.600 -0.038 0.000 1.034 382 S CA 1.030 59.204 58.200 -0.044 0.000 0.963 382 S CB -0.357 62.827 63.200 -0.026 0.000 0.827 382 S HN 0.436 nan 8.310 nan 0.000 0.481 383 E N 0.000 120.174 120.200 -0.044 0.000 2.725 383 E HA 0.000 4.350 4.350 0.001 0.000 0.291 383 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 383 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 383 E HN 0.000 nan 8.360 nan 0.000 0.440