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 1trq_1_B DATA FIRST_RESID 201 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEYP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.571 177.584 -0.021 0.000 1.274 201 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 201 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 202 c N 0.973 119.556 118.600 -0.028 0.000 2.415 202 c HA 0.313 4.884 4.570 0.001 0.000 0.369 202 c C 1.457 175.524 174.090 -0.039 0.000 1.279 202 c CA -0.062 56.257 56.329 -0.017 0.000 1.886 202 c CB 0.056 42.551 42.510 -0.024 0.000 2.468 202 c HN 0.690 nan 8.230 nan 0.000 0.553 203 D N 0.319 120.715 120.400 -0.006 0.000 2.194 203 D HA 0.010 4.651 4.640 0.001 0.000 0.204 203 D C -0.518 175.508 176.300 -0.457 0.000 0.964 203 D CA 1.536 55.447 54.000 -0.149 0.000 0.846 203 D CB 0.301 41.086 40.800 -0.026 0.000 0.962 203 D HN 0.656 nan 8.370 nan 0.000 0.490 204 Y N -0.736 119.600 120.300 0.061 0.000 2.396 204 Y HA 0.216 4.766 4.550 0.001 0.000 0.332 204 Y C -0.036 175.916 175.900 0.088 0.000 1.034 204 Y CA -1.155 56.990 58.100 0.076 0.000 1.057 204 Y CB 1.964 40.489 38.460 0.109 0.000 1.220 204 Y HN -0.359 nan 8.280 nan 0.000 0.440 205 T N 0.403 115.052 114.554 0.158 0.000 2.809 205 T HA 0.514 4.865 4.350 0.001 0.000 0.296 205 T C -0.929 173.836 174.700 0.108 0.000 1.015 205 T CA -0.450 61.699 62.100 0.082 0.000 0.954 205 T CB -0.269 68.606 68.868 0.012 0.000 0.950 205 T HN 0.700 nan 8.240 nan 0.000 0.450 206 c N 4.884 123.563 118.600 0.132 0.000 2.176 206 c HA 0.801 5.372 4.570 0.001 0.000 0.329 206 c C 1.850 175.994 174.090 0.089 0.000 1.113 206 c CA 0.359 56.777 56.329 0.149 0.000 1.562 206 c CB -0.961 41.708 42.510 0.265 0.000 2.040 206 c HN 1.391 nan 8.230 nan 0.000 0.460 207 G N 4.203 113.043 108.800 0.068 0.000 2.846 207 G HA2 -0.323 3.638 3.960 0.001 0.000 0.317 207 G HA3 -0.323 3.638 3.960 0.001 0.000 0.317 207 G C 1.207 176.118 174.900 0.018 0.000 1.210 207 G CA 0.859 45.987 45.100 0.047 0.000 0.972 207 G HN 0.607 nan 8.290 nan 0.000 0.567 208 S N 1.567 117.270 115.700 0.004 0.000 2.505 208 S HA 0.216 4.687 4.470 0.001 0.000 0.216 208 S C 0.602 175.158 174.600 -0.072 0.000 1.018 208 S CA -0.020 58.166 58.200 -0.023 0.000 0.911 208 S CB 0.151 63.342 63.200 -0.014 0.000 0.818 208 S HN 0.606 nan 8.310 nan 0.000 0.497 209 N N 1.653 120.293 118.700 -0.100 0.000 2.497 209 N HA 0.159 4.900 4.740 0.001 0.000 0.271 209 N C -0.759 174.487 175.510 -0.439 0.000 1.142 209 N CA 0.052 52.929 53.050 -0.287 0.000 0.965 209 N CB 0.881 39.200 38.487 -0.279 0.000 1.077 209 N HN 0.166 nan 8.380 nan 0.000 0.462 210 c N 4.418 122.717 118.600 -0.501 0.000 2.281 210 c HA 0.547 5.117 4.570 0.001 0.000 0.325 210 c C -1.000 172.778 174.090 -0.520 0.000 1.282 210 c CA -0.539 55.572 56.329 -0.364 0.000 1.640 210 c CB -1.568 40.837 42.510 -0.176 0.000 2.288 210 c HN 0.567 nan 8.230 nan 0.000 0.507 211 Y N 3.433 123.780 120.300 0.078 0.000 2.485 211 Y HA 0.611 5.162 4.550 0.001 0.000 0.345 211 Y C 0.668 176.646 175.900 0.131 0.000 0.998 211 Y CA -0.465 57.689 58.100 0.091 0.000 1.059 211 Y CB 1.797 40.305 38.460 0.080 0.000 1.234 211 Y HN 0.732 nan 8.280 nan 0.000 0.461 212 S N -0.600 115.265 115.700 0.275 0.000 2.767 212 S HA 0.417 4.888 4.470 0.001 0.000 0.300 212 S C 0.677 175.404 174.600 0.212 0.000 1.123 212 S CA -0.269 58.047 58.200 0.193 0.000 0.992 212 S CB 1.416 64.683 63.200 0.111 0.000 1.138 212 S HN 0.547 nan 8.310 nan 0.000 0.550 213 S N 1.108 116.905 115.700 0.162 0.000 2.368 213 S HA -0.078 4.393 4.470 0.001 0.000 0.224 213 S C 2.228 176.863 174.600 0.059 0.000 1.029 213 S CA 1.477 59.759 58.200 0.137 0.000 0.988 213 S CB -0.801 62.461 63.200 0.104 0.000 0.838 213 S HN 0.862 nan 8.310 nan 0.000 0.462 214 S N 2.408 118.138 115.700 0.050 0.000 2.370 214 S HA -0.182 4.289 4.470 0.001 0.000 0.226 214 S C 1.350 175.960 174.600 0.016 0.000 1.033 214 S CA 1.365 59.579 58.200 0.023 0.000 1.011 214 S CB -0.724 62.492 63.200 0.027 0.000 0.852 214 S HN 0.376 nan 8.310 nan 0.000 0.457 215 D N 1.813 122.242 120.400 0.048 0.000 2.087 215 D HA -0.067 4.574 4.640 0.001 0.000 0.192 215 D C 2.222 178.491 176.300 -0.052 0.000 0.993 215 D CA 1.254 55.280 54.000 0.043 0.000 0.828 215 D CB -0.887 40.010 40.800 0.162 0.000 0.968 215 D HN 0.311 nan 8.370 nan 0.000 0.448 216 V N 1.207 121.068 119.914 -0.088 0.000 2.287 216 V HA -0.244 3.877 4.120 0.001 0.000 0.248 216 V C 2.630 178.631 176.094 -0.155 0.000 1.053 216 V CA 2.161 64.337 62.300 -0.206 0.000 1.027 216 V CB -0.716 30.920 31.823 -0.311 0.000 0.646 216 V HN 0.301 nan 8.190 nan 0.000 0.447 217 S N -1.163 114.478 115.700 -0.098 0.000 2.428 217 S HA -0.169 4.301 4.470 0.001 0.000 0.230 217 S C 1.896 176.435 174.600 -0.102 0.000 1.014 217 S CA 1.761 59.900 58.200 -0.101 0.000 0.957 217 S CB -0.368 62.790 63.200 -0.070 0.000 0.784 217 S HN 0.582 nan 8.310 nan 0.000 0.499 218 T N 2.417 116.928 114.554 -0.072 0.000 2.732 218 T HA 0.169 4.519 4.350 0.001 0.000 0.261 218 T C 2.228 176.889 174.700 -0.065 0.000 1.040 218 T CA 1.369 63.435 62.100 -0.056 0.000 1.145 218 T CB -0.875 67.981 68.868 -0.021 0.000 0.866 218 T HN 0.610 nan 8.240 nan 0.000 0.427 219 A N 1.069 123.856 122.820 -0.054 0.000 1.978 219 A HA -0.174 4.146 4.320 0.001 0.000 0.220 219 A C 2.239 179.775 177.584 -0.079 0.000 1.170 219 A CA 1.766 53.802 52.037 -0.002 0.000 0.636 219 A CB -0.641 18.346 19.000 -0.022 0.000 0.810 219 A HN 0.554 nan 8.150 nan 0.000 0.448 220 Q N -0.716 118.987 119.800 -0.160 0.000 2.049 220 Q HA -0.062 4.278 4.340 0.001 0.000 0.198 220 Q C 2.258 178.019 176.000 -0.398 0.000 0.971 220 Q CA 1.263 56.891 55.803 -0.292 0.000 0.833 220 Q CB -0.297 28.289 28.738 -0.253 0.000 0.896 220 Q HN 0.590 nan 8.270 nan 0.000 0.434 221 A N 0.684 123.346 122.820 -0.263 0.000 2.024 221 A HA -0.124 4.197 4.320 0.001 0.000 0.220 221 A C 2.155 179.604 177.584 -0.224 0.000 1.164 221 A CA 1.639 53.544 52.037 -0.221 0.000 0.643 221 A CB -0.658 18.256 19.000 -0.144 0.000 0.806 221 A HN 0.534 nan 8.150 nan 0.000 0.451 222 A N -0.509 122.155 122.820 -0.259 0.000 1.872 222 A HA 0.215 4.536 4.320 0.001 0.000 0.214 222 A C 2.426 179.668 177.584 -0.570 0.000 1.187 222 A CA 1.655 53.514 52.037 -0.296 0.000 0.614 222 A CB -1.379 17.509 19.000 -0.188 0.000 0.826 222 A HN 0.712 nan 8.150 nan 0.000 0.442 223 G N -1.836 106.421 108.800 -0.904 0.000 2.442 223 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 223 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 223 G C 1.544 176.134 174.900 -0.517 0.000 1.141 223 G CA 1.346 45.807 45.100 -1.064 0.000 0.763 223 G HN 0.529 nan 8.290 nan 0.000 0.554 224 Y N 1.234 121.055 120.300 -0.799 0.000 2.153 224 Y HA -0.005 4.546 4.550 0.001 0.000 0.289 224 Y C 2.802 178.587 175.900 -0.192 0.000 1.127 224 Y CA 1.908 59.700 58.100 -0.514 0.000 1.131 224 Y CB -0.179 37.965 38.460 -0.526 0.000 0.995 224 Y HN 0.121 nan 8.280 nan 0.000 0.505 225 K N 0.683 121.009 120.400 -0.122 0.000 2.089 225 K HA -0.206 4.115 4.320 0.001 0.000 0.210 225 K C 1.964 178.479 176.600 -0.143 0.000 1.048 225 K CA 1.960 58.183 56.287 -0.107 0.000 0.926 225 K CB -0.849 31.601 32.500 -0.085 0.000 0.714 225 K HN 0.484 nan 8.250 nan 0.000 0.448 226 L N -0.929 120.209 121.223 -0.141 0.000 2.072 226 L HA -0.144 4.196 4.340 0.001 0.000 0.205 226 L C 2.456 179.272 176.870 -0.090 0.000 1.079 226 L CA 1.541 56.336 54.840 -0.075 0.000 0.752 226 L CB -0.575 41.477 42.059 -0.011 0.000 0.906 226 L HN 0.401 nan 8.230 nan 0.000 0.436 227 H N 1.180 120.125 119.070 -0.207 0.000 2.319 227 H HA -0.239 4.318 4.556 0.001 0.000 0.299 227 H C 1.971 177.111 175.328 -0.313 0.000 1.092 227 H CA 2.189 58.070 56.048 -0.277 0.000 1.302 227 H CB 0.026 29.566 29.762 -0.370 0.000 1.373 227 H HN 0.474 nan 8.280 nan 0.000 0.497 228 E N -0.758 119.129 120.200 -0.522 0.000 2.478 228 E HA -0.089 4.262 4.350 0.001 0.000 0.198 228 E C 0.528 176.951 176.600 -0.295 0.000 1.046 228 E CA 0.954 57.070 56.400 -0.473 0.000 0.870 228 E CB 0.231 29.721 29.700 -0.350 0.000 0.818 228 E HN 0.554 nan 8.360 nan 0.000 0.527 229 D N 0.394 120.655 120.400 -0.233 0.000 2.395 229 D HA 0.097 4.737 4.640 0.001 0.000 0.213 229 D C 0.887 177.112 176.300 -0.126 0.000 1.110 229 D CA 0.492 54.406 54.000 -0.142 0.000 0.835 229 D CB 0.769 41.513 40.800 -0.093 0.000 0.965 229 D HN 0.310 nan 8.370 nan 0.000 0.505 230 G N 2.078 110.772 108.800 -0.178 0.000 2.283 230 G HA2 -0.311 3.649 3.960 0.001 0.000 0.280 230 G HA3 -0.311 3.649 3.960 0.001 0.000 0.280 230 G C 0.172 175.040 174.900 -0.054 0.000 1.029 230 G CA 0.790 45.817 45.100 -0.122 0.000 0.840 230 G HN 0.352 nan 8.290 nan 0.000 0.505 231 E N -0.283 119.892 120.200 -0.042 0.000 2.277 231 E HA 0.796 5.146 4.350 0.001 0.000 0.266 231 E C 0.336 176.974 176.600 0.065 0.000 0.901 231 E CA 0.029 56.435 56.400 0.009 0.000 0.782 231 E CB 1.594 31.296 29.700 0.003 0.000 1.228 231 E HN 0.559 nan 8.360 nan 0.000 0.424 232 T N -0.268 114.345 114.554 0.099 0.000 2.883 232 T HA 0.760 5.110 4.350 0.001 0.000 0.296 232 T C -0.807 174.000 174.700 0.178 0.000 1.117 232 T CA -0.326 61.878 62.100 0.174 0.000 1.006 232 T CB 1.036 70.002 68.868 0.164 0.000 1.191 232 T HN 0.761 nan 8.240 nan 0.000 0.508 233 V N -2.184 117.889 119.914 0.266 0.000 3.049 233 V HA 0.972 5.093 4.120 0.001 0.000 0.309 233 V C 0.155 176.444 176.094 0.325 0.000 1.148 233 V CA 0.169 62.610 62.300 0.235 0.000 0.990 233 V CB 0.856 32.806 31.823 0.212 0.000 1.039 233 V HN 2.472 nan 8.190 nan 0.000 0.430 234 G N 1.989 110.921 108.800 0.221 0.000 2.699 234 G HA2 -0.035 3.926 3.960 0.001 0.000 0.686 234 G HA3 -0.035 3.926 3.960 0.001 0.000 0.686 234 G C 0.331 175.323 174.900 0.154 0.000 1.301 234 G CA 0.069 45.342 45.100 0.288 0.000 0.816 234 G HN 1.637 nan 8.290 nan 0.000 0.595 235 S N -0.366 115.414 115.700 0.134 0.000 2.447 235 S HA -0.047 4.424 4.470 0.001 0.000 0.233 235 S C 1.820 176.411 174.600 -0.016 0.000 1.006 235 S CA 1.709 59.943 58.200 0.055 0.000 0.957 235 S CB -0.245 62.991 63.200 0.060 0.000 0.773 235 S HN 0.578 nan 8.310 nan 0.000 0.507 236 N N 0.626 119.270 118.700 -0.093 0.000 2.235 236 N HA 0.204 4.945 4.740 0.001 0.000 0.209 236 N C -0.563 174.686 175.510 -0.436 0.000 1.122 236 N CA -0.053 52.814 53.050 -0.306 0.000 0.845 236 N CB 0.498 38.770 38.487 -0.359 0.000 1.004 236 N HN -0.044 nan 8.380 nan 0.000 0.499 237 S N 0.880 116.455 115.700 -0.207 0.000 3.477 237 S HA -0.214 4.256 4.470 0.001 0.000 0.426 237 S C -0.973 173.631 174.600 0.007 0.000 0.874 237 S CA 0.406 58.578 58.200 -0.046 0.000 1.341 237 S CB -1.387 61.806 63.200 -0.012 0.000 0.917 237 S HN 0.357 nan 8.310 nan 0.000 0.607 238 Y N 1.638 122.106 120.300 0.281 0.000 2.361 238 Y HA 0.569 5.119 4.550 0.001 0.000 0.332 238 Y C -1.698 174.449 175.900 0.410 0.000 1.101 238 Y CA -2.326 55.925 58.100 0.252 0.000 1.137 238 Y CB 0.844 39.275 38.460 -0.049 0.000 1.207 238 Y HN 0.170 nan 8.280 nan 0.000 0.463 239 P HA 0.255 nan 4.420 nan 0.000 0.282 239 P C -1.315 176.194 177.300 0.348 0.000 1.259 239 P CA -0.257 63.164 63.100 0.535 0.000 0.826 239 P CB 1.490 33.513 31.700 0.538 0.000 1.064 240 H N -2.054 117.228 119.070 0.353 0.000 2.985 240 H HA 0.605 5.162 4.556 0.001 0.000 0.360 240 H C -0.437 175.072 175.328 0.302 0.000 1.221 240 H CA -1.483 54.730 56.048 0.275 0.000 1.121 240 H CB 0.525 30.381 29.762 0.156 0.000 1.854 240 H HN 0.130 nan 8.280 nan 0.000 0.551 241 K N 0.933 121.605 120.400 0.453 0.000 2.530 241 K HA -0.028 4.293 4.320 0.001 0.000 0.280 241 K C -1.282 175.432 176.600 0.190 0.000 1.004 241 K CA 0.197 56.596 56.287 0.186 0.000 1.071 241 K CB -0.115 32.448 32.500 0.105 0.000 0.876 241 K HN 0.630 nan 8.250 nan 0.000 0.487 242 Y N 4.535 124.765 120.300 -0.116 0.000 2.328 242 Y HA 0.256 4.806 4.550 0.001 0.000 0.337 242 Y C 0.464 176.308 175.900 -0.093 0.000 1.008 242 Y CA -0.372 57.663 58.100 -0.109 0.000 1.129 242 Y CB 1.010 39.347 38.460 -0.204 0.000 1.185 242 Y HN 0.832 nan 8.280 nan 0.000 0.476 243 N N 3.206 121.386 118.700 -0.866 0.000 2.336 243 N HA -0.131 4.610 4.740 0.001 0.000 0.177 243 N C -0.248 174.845 175.510 -0.696 0.000 1.018 243 N CA 0.630 53.287 53.050 -0.655 0.000 0.878 243 N CB 0.101 38.288 38.487 -0.499 0.000 0.997 243 N HN 0.729 nan 8.380 nan 0.000 0.433 244 N N -0.240 117.686 118.700 -1.290 0.000 2.862 244 N HA -0.162 4.579 4.740 0.001 0.000 0.246 244 N C -0.265 175.074 175.510 -0.286 0.000 1.111 244 N CA 0.157 52.825 53.050 -0.637 0.000 0.688 244 N CB -1.664 36.758 38.487 -0.108 0.000 1.018 244 N HN 0.248 nan 8.380 nan 0.000 0.556 245 Y N -0.013 120.127 120.300 -0.266 0.000 2.384 245 Y HA -0.072 4.478 4.550 0.001 0.000 0.289 245 Y C 2.016 177.807 175.900 -0.182 0.000 1.152 245 Y CA 1.260 59.266 58.100 -0.157 0.000 1.258 245 Y CB -0.137 38.271 38.460 -0.087 0.000 0.979 245 Y HN 0.289 nan 8.280 nan 0.000 0.549 246 E N -0.630 119.463 120.200 -0.177 0.000 2.216 246 E HA 0.110 4.461 4.350 0.001 0.000 0.192 246 E C 1.738 178.129 176.600 -0.349 0.000 0.988 246 E CA 0.809 56.980 56.400 -0.380 0.000 0.834 246 E CB -0.378 28.702 29.700 -1.034 0.000 0.772 246 E HN 0.355 nan 8.360 nan 0.000 0.479 247 G N 0.797 109.426 108.800 -0.286 0.000 2.289 247 G HA2 -0.255 3.706 3.960 0.001 0.000 0.280 247 G HA3 -0.255 3.706 3.960 0.001 0.000 0.280 247 G C -0.356 174.465 174.900 -0.132 0.000 1.089 247 G CA -0.293 44.717 45.100 -0.151 0.000 0.939 247 G HN 0.052 nan 8.290 nan 0.000 0.499 248 F N 0.024 119.795 119.950 -0.298 0.000 2.450 248 F HA 0.428 4.956 4.527 0.001 0.000 0.339 248 F C 0.942 176.274 175.800 -0.780 0.000 1.146 248 F CA -1.356 56.294 58.000 -0.584 0.000 1.267 248 F CB 0.977 39.458 39.000 -0.865 0.000 1.178 248 F HN 0.112 nan 8.300 nan 0.000 0.585 249 D N 2.292 122.462 120.400 -0.383 0.000 2.518 249 D HA 0.236 4.877 4.640 0.001 0.000 0.230 249 D C -1.039 175.116 176.300 -0.242 0.000 1.138 249 D CA -0.142 53.698 54.000 -0.267 0.000 0.964 249 D CB -0.456 40.288 40.800 -0.093 0.000 1.011 249 D HN 0.015 nan 8.370 nan 0.000 0.517 250 F N 0.580 120.553 119.950 0.039 0.000 2.384 250 F HA 0.182 4.710 4.527 0.001 0.000 0.338 250 F C 1.876 177.718 175.800 0.071 0.000 1.103 250 F CA -1.143 56.860 58.000 0.005 0.000 1.157 250 F CB 1.198 40.131 39.000 -0.111 0.000 1.167 250 F HN 0.169 nan 8.300 nan 0.000 0.529 251 S N 0.306 116.148 115.700 0.237 0.000 2.710 251 S HA 0.326 4.797 4.470 0.001 0.000 0.224 251 S C -0.030 174.671 174.600 0.170 0.000 0.948 251 S CA -0.244 58.050 58.200 0.157 0.000 0.949 251 S CB -0.620 62.643 63.200 0.104 0.000 0.778 251 S HN 0.375 nan 8.310 nan 0.000 0.498 252 V N 1.663 121.729 119.914 0.253 0.000 3.001 252 V HA 0.697 4.818 4.120 0.001 0.000 0.314 252 V C 0.002 176.285 176.094 0.316 0.000 1.099 252 V CA -0.593 61.850 62.300 0.238 0.000 0.989 252 V CB 2.333 34.278 31.823 0.203 0.000 1.040 252 V HN 0.598 nan 8.190 nan 0.000 0.434 253 S N 2.572 118.375 115.700 0.172 0.000 2.616 253 S HA 0.558 5.028 4.470 0.001 0.000 0.277 253 S C 0.065 174.536 174.600 -0.216 0.000 1.234 253 S CA -0.381 57.843 58.200 0.039 0.000 1.028 253 S CB 1.535 64.741 63.200 0.010 0.000 0.988 253 S HN 0.671 nan 8.310 nan 0.000 0.522 254 S N 2.335 117.727 115.700 -0.513 0.000 2.634 254 S HA 0.491 4.961 4.470 0.001 0.000 0.261 254 S C -2.057 172.301 174.600 -0.402 0.000 1.271 254 S CA -0.891 56.778 58.200 -0.885 0.000 0.985 254 S CB -0.189 62.558 63.200 -0.754 0.000 0.968 254 S HN 0.781 nan 8.310 nan 0.000 0.568 255 P HA 0.320 nan 4.420 nan 0.000 0.276 255 P C -1.376 175.480 177.300 -0.741 0.000 1.252 255 P CA -0.222 62.545 63.100 -0.556 0.000 0.802 255 P CB 0.254 31.725 31.700 -0.382 0.000 1.035 256 Y N -0.371 119.631 120.300 -0.497 0.000 2.457 256 Y HA 0.499 5.050 4.550 0.001 0.000 0.333 256 Y C 0.150 175.495 175.900 -0.925 0.000 1.119 256 Y CA -0.111 57.673 58.100 -0.526 0.000 1.143 256 Y CB 1.134 39.514 38.460 -0.134 0.000 1.230 256 Y HN 0.270 nan 8.280 nan 0.000 0.469 257 Y N -0.299 119.789 120.300 -0.355 0.000 2.545 257 Y HA 0.436 4.987 4.550 0.001 0.000 0.348 257 Y C -0.350 175.179 175.900 -0.620 0.000 1.002 257 Y CA -1.528 56.224 58.100 -0.580 0.000 1.039 257 Y CB 2.045 39.870 38.460 -1.058 0.000 1.271 257 Y HN 0.553 nan 8.280 nan 0.000 0.467 258 E N 1.360 121.431 120.200 -0.215 0.000 2.256 258 E HA 0.559 4.910 4.350 0.001 0.000 0.267 258 E C -2.203 174.385 176.600 -0.019 0.000 0.892 258 E CA -0.887 55.381 56.400 -0.221 0.000 0.775 258 E CB 2.829 32.357 29.700 -0.287 0.000 1.207 258 E HN 0.643 nan 8.360 nan 0.000 0.420 259 Y N 1.951 122.156 120.300 -0.158 0.000 2.479 259 Y HA 0.349 4.901 4.550 0.002 0.000 0.338 259 Y C -2.769 172.922 175.900 -0.349 0.000 1.055 259 Y CA -2.179 55.825 58.100 -0.160 0.000 1.023 259 Y CB 2.463 40.998 38.460 0.125 0.000 1.287 259 Y HN 0.481 nan 8.280 nan 0.000 0.447 260 P HA 0.252 nan 4.420 nan 0.000 0.271 260 P C -0.917 176.131 177.300 -0.420 0.000 1.216 260 P CA 0.251 62.853 63.100 -0.828 0.000 0.776 260 P CB 0.936 31.841 31.700 -1.326 0.000 0.881 261 I N 3.256 123.632 120.570 -0.323 0.000 2.465 261 I HA 0.386 4.557 4.170 0.001 0.000 0.291 261 I C -1.242 174.773 176.117 -0.170 0.000 1.014 261 I CA -1.149 59.984 61.300 -0.279 0.000 1.093 261 I CB 0.944 38.633 38.000 -0.519 0.000 1.267 261 I HN 0.123 nan 8.210 nan 0.000 0.431 262 L N 6.017 127.229 121.223 -0.017 0.000 2.334 262 L HA 0.466 4.806 4.340 0.001 0.000 0.276 262 L C 1.227 178.256 176.870 0.264 0.000 1.014 262 L CA -0.588 54.322 54.840 0.118 0.000 0.815 262 L CB 1.906 44.030 42.059 0.109 0.000 1.268 262 L HN 0.689 nan 8.230 nan 0.000 0.428 263 S N -1.045 114.813 115.700 0.264 0.000 2.481 263 S HA -0.142 4.329 4.470 0.001 0.000 0.231 263 S C 1.699 176.366 174.600 0.113 0.000 0.996 263 S CA 0.756 59.070 58.200 0.190 0.000 0.942 263 S CB -0.322 62.913 63.200 0.057 0.000 0.768 263 S HN 0.807 nan 8.310 nan 0.000 0.520 264 S N 0.876 116.640 115.700 0.108 0.000 2.481 264 S HA 0.316 4.787 4.470 0.001 0.000 0.231 264 S C 1.827 176.473 174.600 0.078 0.000 0.996 264 S CA 0.768 59.013 58.200 0.075 0.000 0.942 264 S CB -0.865 62.376 63.200 0.067 0.000 0.768 264 S HN 1.373 nan 8.310 nan 0.000 0.520 265 G N 0.671 109.538 108.800 0.110 0.000 2.225 265 G HA2 -0.225 3.736 3.960 0.001 0.000 0.254 265 G HA3 -0.225 3.736 3.960 0.001 0.000 0.254 265 G C -0.285 174.662 174.900 0.078 0.000 0.988 265 G CA 0.153 45.313 45.100 0.100 0.000 0.625 265 G HN 0.574 nan 8.290 nan 0.000 0.527 266 D N 0.138 120.584 120.400 0.075 0.000 2.368 266 D HA 0.461 5.102 4.640 0.001 0.000 0.240 266 D C 0.790 177.139 176.300 0.082 0.000 1.169 266 D CA -0.129 53.910 54.000 0.065 0.000 0.906 266 D CB 1.428 42.262 40.800 0.057 0.000 1.187 266 D HN 0.170 nan 8.370 nan 0.000 0.435 267 V N 2.163 122.124 119.914 0.079 0.000 2.546 267 V HA 0.004 4.124 4.120 0.001 0.000 0.284 267 V C -0.093 176.094 176.094 0.155 0.000 1.050 267 V CA -0.604 61.769 62.300 0.121 0.000 0.981 267 V CB 0.626 32.505 31.823 0.093 0.000 0.990 267 V HN 0.389 nan 8.190 nan 0.000 0.474 268 Y N 4.234 124.589 120.300 0.091 0.000 2.610 268 Y HA 0.167 4.717 4.550 0.001 0.000 0.332 268 Y C 1.230 177.202 175.900 0.119 0.000 1.201 268 Y CA 0.673 58.797 58.100 0.040 0.000 1.465 268 Y CB 0.999 39.367 38.460 -0.154 0.000 1.283 268 Y HN 0.716 nan 8.280 nan 0.000 0.563 269 S N 2.454 117.810 115.700 -0.573 0.000 2.911 269 S HA 0.582 5.052 4.470 0.001 0.000 0.261 269 S C 0.221 174.532 174.600 -0.481 0.000 1.021 269 S CA -0.083 57.913 58.200 -0.339 0.000 1.222 269 S CB -0.083 63.032 63.200 -0.143 0.000 1.171 269 S HN 1.531 nan 8.310 nan 0.000 0.669 270 G N -0.562 107.595 108.800 -1.072 0.000 2.406 270 G HA2 0.478 4.439 3.960 0.001 0.000 0.680 270 G HA3 0.478 4.439 3.960 0.001 0.000 0.680 270 G C 0.152 174.854 174.900 -0.330 0.000 1.338 270 G CA -0.142 44.633 45.100 -0.541 0.000 0.941 270 G HN 1.794 nan 8.290 nan 0.000 0.633 271 G N -0.534 108.262 108.800 -0.007 0.000 2.709 271 G HA2 0.278 4.239 3.960 0.001 0.000 0.228 271 G HA3 0.278 4.239 3.960 0.001 0.000 0.228 271 G C 0.585 175.629 174.900 0.240 0.000 1.215 271 G CA 0.911 46.062 45.100 0.084 0.000 1.003 271 G HN 2.329 nan 8.290 nan 0.000 0.584 272 S N 2.674 118.507 115.700 0.222 0.000 2.430 272 S HA 0.615 5.086 4.470 0.001 0.000 0.289 272 S C -0.274 174.508 174.600 0.302 0.000 1.143 272 S CA -0.368 57.967 58.200 0.225 0.000 1.067 272 S CB 1.474 64.752 63.200 0.130 0.000 0.964 272 S HN 0.557 nan 8.310 nan 0.000 0.485 273 P HA 0.219 nan 4.420 nan 0.000 0.230 273 P C 0.948 178.181 177.300 -0.111 0.000 1.168 273 P CA 0.759 63.749 63.100 -0.182 0.000 0.793 273 P CB -0.338 31.187 31.700 -0.292 0.000 0.851 274 G N 0.389 109.196 108.800 0.011 0.000 2.584 274 G HA2 -0.107 3.854 3.960 0.001 0.000 0.229 274 G HA3 -0.107 3.854 3.960 0.001 0.000 0.229 274 G C 0.750 175.678 174.900 0.045 0.000 1.320 274 G CA 0.049 45.168 45.100 0.032 0.000 0.891 274 G HN 0.403 nan 8.290 nan 0.000 0.573 275 A N -0.895 121.972 122.820 0.077 0.000 2.288 275 A HA 0.474 4.794 4.320 0.001 0.000 0.216 275 A C 0.626 178.295 177.584 0.141 0.000 1.199 275 A CA 1.363 53.487 52.037 0.146 0.000 0.891 275 A CB 0.157 19.246 19.000 0.148 0.000 0.923 275 A HN 0.641 nan 8.150 nan 0.000 0.500 276 D N 1.024 121.462 120.400 0.063 0.000 2.225 276 D HA 0.535 5.175 4.640 0.001 0.000 0.249 276 D C -0.078 176.143 176.300 -0.132 0.000 1.052 276 D CA 0.109 54.111 54.000 0.004 0.000 0.909 276 D CB 0.844 41.665 40.800 0.035 0.000 1.186 276 D HN 0.171 nan 8.370 nan 0.000 0.431 277 R N 0.423 120.810 120.500 -0.190 0.000 2.604 277 R HA 0.467 4.808 4.340 0.001 0.000 0.270 277 R C -1.222 174.868 176.300 -0.350 0.000 1.052 277 R CA -0.892 55.029 56.100 -0.298 0.000 0.902 277 R CB 1.444 31.562 30.300 -0.303 0.000 1.233 277 R HN 0.172 nan 8.270 nan 0.000 0.455 278 V N 2.195 121.931 119.914 -0.297 0.000 2.539 278 V HA 0.387 4.508 4.120 0.001 0.000 0.292 278 V C -0.007 175.943 176.094 -0.240 0.000 1.045 278 V CA -0.723 61.410 62.300 -0.278 0.000 0.945 278 V CB 2.002 33.707 31.823 -0.197 0.000 0.993 278 V HN 0.438 nan 8.190 nan 0.000 0.464 279 V N 5.854 125.551 119.914 -0.362 0.000 2.417 279 V HA 0.620 4.741 4.120 0.001 0.000 0.291 279 V C -0.460 175.500 176.094 -0.224 0.000 1.024 279 V CA -0.463 61.554 62.300 -0.471 0.000 0.861 279 V CB 1.097 32.367 31.823 -0.923 0.000 0.985 279 V HN 0.785 nan 8.190 nan 0.000 0.436 280 F N 2.931 122.791 119.950 -0.149 0.000 2.629 280 F HA 0.878 5.405 4.527 0.001 0.000 0.316 280 F C -0.468 175.417 175.800 0.142 0.000 1.081 280 F CA -1.110 56.875 58.000 -0.024 0.000 0.954 280 F CB 1.510 40.512 39.000 0.004 0.000 1.337 280 F HN 0.494 nan 8.300 nan 0.000 0.474 281 N N -0.349 118.547 118.700 0.327 0.000 2.741 281 N HA 0.276 5.017 4.740 0.001 0.000 0.310 281 N C 0.178 175.955 175.510 0.445 0.000 1.295 281 N CA -0.613 52.590 53.050 0.255 0.000 0.893 281 N CB 0.595 39.170 38.487 0.147 0.000 1.247 281 N HN 0.794 nan 8.380 nan 0.000 0.596 282 E N -0.979 119.433 120.200 0.353 0.000 2.409 282 E HA 0.005 4.356 4.350 0.001 0.000 0.198 282 E C 0.220 177.062 176.600 0.403 0.000 1.024 282 E CA 0.981 57.635 56.400 0.423 0.000 0.861 282 E CB -0.449 29.432 29.700 0.301 0.000 0.788 282 E HN 0.672 nan 8.360 nan 0.000 0.521 283 N N -0.087 118.765 118.700 0.253 0.000 2.353 283 N HA 0.077 4.818 4.740 0.001 0.000 0.185 283 N C -0.265 175.218 175.510 -0.046 0.000 1.098 283 N CA 0.360 53.482 53.050 0.120 0.000 0.872 283 N CB 0.106 38.638 38.487 0.076 0.000 0.970 283 N HN 0.159 nan 8.380 nan 0.000 0.467 284 N N 0.675 119.342 118.700 -0.054 0.000 2.862 284 N HA -0.182 4.559 4.740 0.001 0.000 0.248 284 N C -1.361 174.052 175.510 -0.163 0.000 1.116 284 N CA -0.006 52.791 53.050 -0.423 0.000 0.727 284 N CB -0.671 37.131 38.487 -1.142 0.000 1.083 284 N HN 0.338 nan 8.380 nan 0.000 0.555 285 Q N 1.188 120.996 119.800 0.014 0.000 2.290 285 Q HA 0.371 4.711 4.340 0.001 0.000 0.259 285 Q C 0.104 176.136 176.000 0.054 0.000 0.941 285 Q CA -0.516 55.300 55.803 0.021 0.000 0.912 285 Q CB 2.185 30.951 28.738 0.047 0.000 1.244 285 Q HN 0.256 nan 8.270 nan 0.000 0.441 286 L N 1.908 123.131 121.223 0.000 0.000 2.499 286 L HA 0.060 4.400 4.340 0.001 0.000 0.273 286 L C 0.308 177.143 176.870 -0.059 0.000 1.195 286 L CA 0.410 55.229 54.840 -0.034 0.000 0.882 286 L CB 0.657 42.684 42.059 -0.054 0.000 1.133 286 L HN 0.939 nan 8.230 nan 0.000 0.483 287 A N 3.861 126.561 122.820 -0.200 0.000 2.055 287 A HA 0.562 4.882 4.320 0.001 0.000 0.205 287 A C 0.670 177.964 177.584 -0.485 0.000 1.235 287 A CA 0.660 52.467 52.037 -0.384 0.000 0.822 287 A CB 0.387 18.930 19.000 -0.762 0.000 0.903 287 A HN 0.882 nan 8.150 nan 0.000 0.473 288 G N -2.112 106.386 108.800 -0.504 0.000 2.313 288 G HA2 0.448 4.409 3.960 0.001 0.000 0.296 288 G HA3 0.448 4.409 3.960 0.001 0.000 0.296 288 G C -1.907 172.761 174.900 -0.386 0.000 1.356 288 G CA 0.013 44.934 45.100 -0.299 0.000 0.833 288 G HN 0.606 nan 8.290 nan 0.000 0.552 289 V N 1.620 121.363 119.914 -0.284 0.000 2.443 289 V HA 0.641 4.762 4.120 0.001 0.000 0.293 289 V C 0.450 176.414 176.094 -0.215 0.000 1.021 289 V CA -0.593 61.505 62.300 -0.337 0.000 0.848 289 V CB 0.914 32.431 31.823 -0.510 0.000 0.998 289 V HN 0.902 nan 8.190 nan 0.000 0.424 290 I N 1.356 121.763 120.570 -0.272 0.000 3.133 290 I HA 0.933 5.104 4.170 0.001 0.000 0.311 290 I C -0.368 175.753 176.117 0.006 0.000 1.072 290 I CA -0.556 60.651 61.300 -0.155 0.000 1.015 290 I CB 2.548 40.344 38.000 -0.339 0.000 1.233 290 I HN 0.559 nan 8.210 nan 0.000 0.473 291 T N -0.726 113.965 114.554 0.228 0.000 2.889 291 T HA 0.366 4.717 4.350 0.001 0.000 0.315 291 T C -0.021 174.823 174.700 0.241 0.000 1.291 291 T CA -0.350 61.895 62.100 0.241 0.000 1.028 291 T CB 1.350 70.315 68.868 0.162 0.000 1.235 291 T HN 0.720 nan 8.240 nan 0.000 0.491 292 H N 1.439 120.597 119.070 0.147 0.000 2.562 292 H HA 0.202 4.759 4.556 0.002 0.000 0.267 292 H C 0.634 175.973 175.328 0.018 0.000 0.959 292 H CA 0.619 56.637 56.048 -0.050 0.000 1.204 292 H CB 0.250 29.919 29.762 -0.155 0.000 1.430 292 H HN 0.520 nan 8.280 nan 0.000 0.545 293 T N 0.293 114.946 114.554 0.166 0.000 2.829 293 T HA 0.282 4.633 4.350 0.001 0.000 0.293 293 T C 1.243 176.007 174.700 0.106 0.000 0.970 293 T CA 0.741 62.910 62.100 0.116 0.000 1.168 293 T CB 0.543 69.472 68.868 0.101 0.000 0.911 293 T HN 0.564 nan 8.240 nan 0.000 0.535 294 G N 1.902 110.754 108.800 0.086 0.000 2.176 294 G HA2 -0.003 3.958 3.960 0.001 0.000 0.253 294 G HA3 -0.003 3.958 3.960 0.001 0.000 0.253 294 G C 0.117 175.071 174.900 0.091 0.000 0.979 294 G CA -0.220 44.927 45.100 0.078 0.000 0.641 294 G HN 1.204 nan 8.290 nan 0.000 0.530 295 A N 0.355 123.238 122.820 0.105 0.000 2.330 295 A HA 0.839 5.160 4.320 0.001 0.000 0.327 295 A C 0.572 178.205 177.584 0.082 0.000 1.155 295 A CA 0.623 52.727 52.037 0.112 0.000 0.803 295 A CB 1.021 20.111 19.000 0.150 0.000 1.208 295 A HN 1.821 nan 8.150 nan 0.000 0.477 296 S N 2.165 117.905 115.700 0.067 0.000 2.537 296 S HA 0.468 4.939 4.470 0.001 0.000 0.286 296 S C 1.168 175.786 174.600 0.029 0.000 1.299 296 S CA 0.109 58.334 58.200 0.040 0.000 1.067 296 S CB 0.202 63.423 63.200 0.034 0.000 0.864 296 S HN 2.563 nan 8.310 nan 0.000 0.494 297 G N 3.634 112.433 108.800 -0.002 0.000 2.660 297 G HA2 -0.371 3.590 3.960 0.001 0.000 0.321 297 G HA3 -0.371 3.590 3.960 0.001 0.000 0.321 297 G C 0.544 175.390 174.900 -0.091 0.000 1.246 297 G CA 0.506 45.582 45.100 -0.040 0.000 1.000 297 G HN 0.752 nan 8.290 nan 0.000 0.550 298 N N 2.603 121.260 118.700 -0.072 0.000 2.270 298 N HA 0.081 4.822 4.740 0.001 0.000 0.198 298 N C 0.594 176.171 175.510 0.111 0.000 1.117 298 N CA 0.099 53.085 53.050 -0.108 0.000 0.845 298 N CB -0.177 38.276 38.487 -0.057 0.000 0.980 298 N HN 0.491 nan 8.380 nan 0.000 0.486 299 N N 0.242 119.004 118.700 0.103 0.000 2.381 299 N HA 0.165 4.906 4.740 0.001 0.000 0.254 299 N C -0.471 175.049 175.510 0.016 0.000 1.264 299 N CA 0.369 53.488 53.050 0.115 0.000 0.942 299 N CB 0.576 39.137 38.487 0.122 0.000 1.190 299 N HN -0.109 nan 8.380 nan 0.000 0.495 300 F N -0.476 119.552 119.950 0.130 0.000 2.579 300 F HA 0.474 5.002 4.527 0.002 0.000 0.324 300 F C 0.280 176.238 175.800 0.264 0.000 1.058 300 F CA -0.842 57.217 58.000 0.097 0.000 0.944 300 F CB 1.580 40.641 39.000 0.102 0.000 1.245 300 F HN 0.110 nan 8.300 nan 0.000 0.477 301 V N -1.467 118.751 119.914 0.506 0.000 2.962 301 V HA 0.589 4.710 4.120 0.001 0.000 0.313 301 V C -0.711 175.514 176.094 0.219 0.000 1.099 301 V CA -1.080 61.465 62.300 0.407 0.000 0.971 301 V CB 1.700 33.659 31.823 0.227 0.000 1.028 301 V HN 0.750 nan 8.190 nan 0.000 0.430 302 E N 0.649 120.797 120.200 -0.087 0.000 2.343 302 E HA 0.341 4.692 4.350 0.001 0.000 0.269 302 E C -0.924 175.629 176.600 -0.078 0.000 1.047 302 E CA -0.491 55.723 56.400 -0.309 0.000 0.874 302 E CB 1.328 30.685 29.700 -0.572 0.000 1.033 302 E HN 0.865 nan 8.360 nan 0.000 0.409 303 c N 3.908 122.492 118.600 -0.026 0.000 2.416 303 c HA 0.112 4.682 4.570 0.001 0.000 0.355 303 c C 1.190 175.327 174.090 0.079 0.000 1.211 303 c CA -0.566 55.810 56.329 0.078 0.000 1.699 303 c CB -1.481 41.120 42.510 0.151 0.000 2.310 303 c HN 0.703 nan 8.230 nan 0.000 0.539 304 T N 0.000 114.572 114.554 0.031 0.000 3.816 304 T HA 0.000 4.351 4.350 0.001 0.000 0.228 304 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 304 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658