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 1pyo_1_D DATA FIRST_RESID 207 DATA SEQUENCE PKMRLPTRSD MICGYACLKG TAAMRNTKRG SWYIEALAQV FSERACDMHV DATA SEQUENCE ADMLVKVNAL IKDREGYAPG TEFHRCKEMS EYCSTLCRHL YLFPGHPPT 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 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P C 0.000 177.301 177.300 0.002 0.000 1.155 207 P CA 0.000 63.101 63.100 0.002 0.000 0.800 207 P CB 0.000 31.701 31.700 0.002 0.000 0.726 208 K N 0.709 121.111 120.400 0.002 0.000 5.663 208 K HA -0.100 4.220 4.320 0.001 0.000 0.861 208 K C -0.408 176.193 176.600 0.002 0.000 2.175 208 K CA 0.751 57.040 56.287 0.002 0.000 1.596 208 K CB -1.261 31.240 32.500 0.003 0.000 2.697 208 K HN 0.256 nan 8.250 nan 0.000 0.196 209 M N 4.771 124.373 119.600 0.002 0.000 2.249 209 M HA 0.159 4.640 4.480 0.001 0.000 0.340 209 M C 0.287 176.588 176.300 0.003 0.000 1.166 209 M CA 0.833 56.134 55.300 0.002 0.000 1.115 209 M CB 0.439 33.040 32.600 0.002 0.000 1.606 209 M HN 0.497 nan 8.290 nan 0.000 0.448 210 R N 3.805 124.307 120.500 0.003 0.000 2.782 210 R HA 0.681 5.021 4.340 0.001 0.000 0.258 210 R C -1.103 175.199 176.300 0.003 0.000 1.055 210 R CA -0.949 55.152 56.100 0.003 0.000 1.065 210 R CB 1.012 31.313 30.300 0.003 0.000 1.172 210 R HN 0.690 nan 8.270 nan 0.000 0.510 211 L N 1.368 122.594 121.223 0.004 0.000 2.352 211 L HA 0.464 4.805 4.340 0.001 0.000 0.269 211 L C -1.865 175.007 176.870 0.005 0.000 1.034 211 L CA -2.018 52.825 54.840 0.004 0.000 0.806 211 L CB 1.183 43.245 42.059 0.005 0.000 1.244 211 L HN 0.335 nan 8.230 nan 0.000 0.447 212 P HA 0.190 nan 4.420 nan 0.000 0.274 212 P C 0.467 177.771 177.300 0.007 0.000 1.256 212 P CA -0.447 62.656 63.100 0.006 0.000 0.795 212 P CB 0.557 32.260 31.700 0.006 0.000 1.038 213 T N -0.966 113.592 114.554 0.007 0.000 2.788 213 T HA -0.090 4.260 4.350 0.001 0.000 0.268 213 T C 0.846 175.552 174.700 0.010 0.000 1.044 213 T CA 1.208 63.313 62.100 0.008 0.000 1.139 213 T CB -0.163 68.710 68.868 0.008 0.000 0.867 213 T HN 0.314 nan 8.240 nan 0.000 0.454 214 R N 0.954 121.461 120.500 0.011 0.000 2.532 214 R HA 0.486 4.826 4.340 0.001 0.000 0.297 214 R C -1.376 174.933 176.300 0.015 0.000 0.984 214 R CA -0.311 55.798 56.100 0.014 0.000 0.884 214 R CB 1.398 31.708 30.300 0.018 0.000 1.182 214 R HN 0.317 nan 8.270 nan 0.000 0.442 215 S N 1.819 117.527 115.700 0.014 0.000 2.643 215 S HA 0.305 4.775 4.470 0.001 0.000 0.270 215 S C -1.085 173.524 174.600 0.014 0.000 1.166 215 S CA -0.695 57.513 58.200 0.014 0.000 0.815 215 S CB 1.501 64.706 63.200 0.009 0.000 1.139 215 S HN 0.747 nan 8.310 nan 0.000 0.472 216 D N 0.031 120.438 120.400 0.012 0.000 2.772 216 D HA -0.137 4.504 4.640 0.001 0.000 0.233 216 D C -0.567 175.741 176.300 0.015 0.000 1.143 216 D CA 1.231 55.236 54.000 0.009 0.000 0.700 216 D CB -1.366 39.438 40.800 0.006 0.000 1.076 216 D HN 0.645 nan 8.370 nan 0.000 0.430 217 M N 0.303 119.918 119.600 0.025 0.000 2.598 217 M HA 0.645 5.125 4.480 0.001 0.000 0.317 217 M C -0.127 176.203 176.300 0.049 0.000 1.179 217 M CA -0.823 54.495 55.300 0.030 0.000 0.936 217 M CB 3.150 35.768 32.600 0.031 0.000 1.713 217 M HN 0.070 nan 8.290 nan 0.000 0.460 218 I N 1.261 121.860 120.570 0.049 0.000 2.569 218 I HA 0.490 4.660 4.170 0.001 0.000 0.290 218 I C -1.832 174.322 176.117 0.063 0.000 1.088 218 I CA -0.393 60.960 61.300 0.088 0.000 1.047 218 I CB 1.546 39.589 38.000 0.072 0.000 1.237 218 I HN 0.837 nan 8.210 nan 0.000 0.421 219 C N 6.332 125.680 119.300 0.081 0.000 2.369 219 C HA 0.869 5.329 4.460 0.001 0.000 0.322 219 C C 0.384 175.340 174.990 -0.058 0.000 1.258 219 C CA -0.165 58.810 59.018 -0.072 0.000 1.487 219 C CB 0.292 27.920 27.740 -0.188 0.000 2.165 219 C HN 0.949 nan 8.230 nan 0.000 0.483 220 G N 4.780 113.529 108.800 -0.086 0.000 2.343 220 G HA2 0.601 4.562 3.960 0.001 0.000 0.319 220 G HA3 0.601 4.562 3.960 0.001 0.000 0.319 220 G C -1.516 173.244 174.900 -0.234 0.000 1.126 220 G CA -0.090 45.054 45.100 0.074 0.000 0.889 220 G HN 0.753 nan 8.290 nan 0.000 0.457 221 Y N 1.093 121.302 120.300 -0.151 0.000 2.377 221 Y HA 0.460 5.010 4.550 0.000 0.000 0.339 221 Y C 1.197 176.645 175.900 -0.754 0.000 1.011 221 Y CA -0.421 57.478 58.100 -0.335 0.000 1.093 221 Y CB 2.497 40.854 38.460 -0.171 0.000 1.201 221 Y HN 0.611 nan 8.280 nan 0.000 0.455 222 A N 1.325 123.733 122.820 -0.687 0.000 2.067 222 A HA 0.032 4.352 4.320 0.001 0.000 0.219 222 A C 0.729 178.149 177.584 -0.274 0.000 1.158 222 A CA 1.293 52.887 52.037 -0.739 0.000 0.661 222 A CB -0.760 18.044 19.000 -0.326 0.000 0.801 222 A HN 0.815 nan 8.150 nan 0.000 0.452 223 C N -3.638 115.567 119.300 -0.159 0.000 3.340 223 C HA 0.770 5.230 4.460 0.001 0.000 0.333 223 C C -0.348 174.586 174.990 -0.093 0.000 1.464 223 C CA -1.559 57.401 59.018 -0.098 0.000 1.337 223 C CB 0.342 28.020 27.740 -0.103 0.000 1.740 223 C HN 0.274 nan 8.230 nan 0.000 0.450 224 L N 1.696 122.868 121.223 -0.085 0.000 2.399 224 L HA 0.459 4.800 4.340 0.001 0.000 0.265 224 L C 0.539 177.337 176.870 -0.121 0.000 1.089 224 L CA -0.491 54.283 54.840 -0.109 0.000 0.802 224 L CB 0.675 42.691 42.059 -0.072 0.000 1.180 224 L HN 0.882 nan 8.230 nan 0.000 0.454 225 K N 0.855 121.165 120.400 -0.150 0.000 2.511 225 K HA 0.047 4.368 4.320 0.001 0.000 0.280 225 K C 0.890 177.441 176.600 -0.082 0.000 1.008 225 K CA 1.065 57.275 56.287 -0.130 0.000 1.050 225 K CB 0.110 32.530 32.500 -0.132 0.000 0.889 225 K HN 0.830 nan 8.250 nan 0.000 0.484 226 G N 2.308 111.067 108.800 -0.068 0.000 2.195 226 G HA2 -0.283 3.677 3.960 0.001 0.000 0.246 226 G HA3 -0.283 3.677 3.960 0.001 0.000 0.246 226 G C 0.099 174.977 174.900 -0.036 0.000 0.984 226 G CA 0.546 45.619 45.100 -0.045 0.000 0.633 226 G HN 0.961 nan 8.290 nan 0.000 0.525 227 T N -1.751 112.776 114.554 -0.044 0.000 2.942 227 T HA 0.881 5.232 4.350 0.001 0.000 0.289 227 T C 0.240 174.912 174.700 -0.047 0.000 1.044 227 T CA 0.476 62.555 62.100 -0.035 0.000 1.023 227 T CB 2.216 71.063 68.868 -0.036 0.000 1.123 227 T HN 1.716 nan 8.240 nan 0.000 0.512 228 A N 0.880 123.675 122.820 -0.041 0.000 2.302 228 A HA 0.802 5.122 4.320 0.001 0.000 0.285 228 A C 0.478 177.974 177.584 -0.147 0.000 1.105 228 A CA -0.534 51.457 52.037 -0.076 0.000 0.816 228 A CB -0.073 18.900 19.000 -0.045 0.000 1.067 228 A HN 1.465 nan 8.150 nan 0.000 0.489 229 A N 2.084 124.792 122.820 -0.187 0.000 2.312 229 A HA 0.708 5.028 4.320 0.001 0.000 0.328 229 A C -0.141 177.201 177.584 -0.404 0.000 1.158 229 A CA -0.572 51.313 52.037 -0.254 0.000 0.821 229 A CB 0.448 19.342 19.000 -0.177 0.000 1.170 229 A HN 0.736 nan 8.150 nan 0.000 0.490 230 M N 1.492 120.699 119.600 -0.655 0.000 2.363 230 M HA 0.489 4.970 4.480 0.001 0.000 0.343 230 M C 0.019 175.887 176.300 -0.720 0.000 1.165 230 M CA -0.192 54.545 55.300 -0.938 0.000 1.046 230 M CB 1.191 32.682 32.600 -1.848 0.000 1.648 230 M HN 0.816 nan 8.290 nan 0.000 0.452 231 R N 2.278 122.516 120.500 -0.436 0.000 2.532 231 R HA 0.366 4.707 4.340 0.001 0.000 0.297 231 R C -1.063 175.220 176.300 -0.027 0.000 0.984 231 R CA -0.430 55.573 56.100 -0.162 0.000 0.884 231 R CB 1.406 31.633 30.300 -0.122 0.000 1.182 231 R HN 0.829 nan 8.270 nan 0.000 0.442 232 N N 2.101 120.881 118.700 0.133 0.000 2.455 232 N HA 0.002 4.743 4.740 0.001 0.000 0.280 232 N C 0.729 176.296 175.510 0.096 0.000 1.055 232 N CA 0.166 53.321 53.050 0.175 0.000 0.961 232 N CB 1.774 40.412 38.487 0.252 0.000 1.121 232 N HN 0.777 nan 8.380 nan 0.000 0.476 233 T N 1.316 115.919 114.554 0.082 0.000 2.929 233 T HA -0.066 4.285 4.350 0.001 0.000 0.271 233 T C 1.254 175.985 174.700 0.052 0.000 1.085 233 T CA 1.151 63.284 62.100 0.055 0.000 1.125 233 T CB 0.137 69.037 68.868 0.054 0.000 0.874 233 T HN 0.546 nan 8.240 nan 0.000 0.494 234 K N 0.207 120.645 120.400 0.063 0.000 2.287 234 K HA 0.275 4.596 4.320 0.001 0.000 0.199 234 K C 2.429 179.054 176.600 0.042 0.000 1.061 234 K CA 0.069 56.384 56.287 0.046 0.000 0.976 234 K CB 0.312 32.837 32.500 0.043 0.000 0.898 234 K HN 0.188 nan 8.250 nan 0.000 0.492 235 R N 0.488 121.022 120.500 0.058 0.000 2.312 235 R HA 0.143 4.483 4.340 0.001 0.000 0.205 235 R C 0.525 176.863 176.300 0.063 0.000 0.904 235 R CA 0.375 56.506 56.100 0.051 0.000 1.052 235 R CB 0.836 31.166 30.300 0.051 0.000 1.014 235 R HN 0.265 nan 8.270 nan 0.000 0.503 236 G N 0.645 109.489 108.800 0.072 0.000 2.660 236 G HA2 -0.292 3.669 3.960 0.001 0.000 0.215 236 G HA3 -0.292 3.669 3.960 0.001 0.000 0.215 236 G C -0.345 174.621 174.900 0.110 0.000 1.345 236 G CA -0.384 44.755 45.100 0.064 0.000 0.877 236 G HN 0.307 nan 8.290 nan 0.000 0.549 237 S N -0.386 115.366 115.700 0.086 0.000 2.576 237 S HA 0.345 4.815 4.470 0.001 0.000 0.276 237 S C 1.158 175.911 174.600 0.256 0.000 1.339 237 S CA 0.732 58.999 58.200 0.113 0.000 1.039 237 S CB 0.775 64.015 63.200 0.068 0.000 0.902 237 S HN 0.859 nan 8.310 nan 0.000 0.516 238 W N 1.098 122.424 121.300 0.045 0.000 2.338 238 W HA -0.067 4.594 4.660 0.001 0.000 0.304 238 W C 2.209 178.774 176.519 0.077 0.000 1.212 238 W CA 0.618 57.995 57.345 0.052 0.000 1.264 238 W CB -1.638 27.860 29.460 0.064 0.000 1.142 238 W HN 0.985 nan 8.180 nan 0.000 0.512 239 Y N 0.730 121.155 120.300 0.210 0.000 2.145 239 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 239 Y C 2.280 178.201 175.900 0.036 0.000 1.145 239 Y CA 1.638 59.801 58.100 0.105 0.000 1.148 239 Y CB -0.755 37.739 38.460 0.058 0.000 0.981 239 Y HN -0.262 nan 8.280 nan 0.000 0.507 240 I N 0.707 121.250 120.570 -0.045 0.000 2.286 240 I HA -0.259 3.912 4.170 0.001 0.000 0.248 240 I C 2.426 178.455 176.117 -0.147 0.000 1.115 240 I CA 1.676 62.872 61.300 -0.174 0.000 1.392 240 I CB -1.443 36.521 38.000 -0.059 0.000 1.065 240 I HN 0.405 nan 8.210 nan 0.000 0.418 241 E N 1.134 121.310 120.200 -0.039 0.000 2.085 241 E HA -0.217 4.133 4.350 0.001 0.000 0.194 241 E C 2.301 178.863 176.600 -0.062 0.000 0.994 241 E CA 1.571 57.953 56.400 -0.029 0.000 0.801 241 E CB 0.083 29.800 29.700 0.028 0.000 0.743 241 E HN 0.424 nan 8.360 nan 0.000 0.453 242 A N 0.866 123.648 122.820 -0.063 0.000 1.898 242 A HA -0.138 4.182 4.320 0.001 0.000 0.216 242 A C 2.131 179.635 177.584 -0.134 0.000 1.181 242 A CA 1.140 53.137 52.037 -0.067 0.000 0.620 242 A CB -0.658 18.334 19.000 -0.013 0.000 0.819 242 A HN 0.373 nan 8.150 nan 0.000 0.442 243 L N -0.136 120.903 121.223 -0.307 0.000 2.012 243 L HA -0.135 4.205 4.340 0.001 0.000 0.210 243 L C 2.723 179.395 176.870 -0.329 0.000 1.073 243 L CA 2.295 56.862 54.840 -0.455 0.000 0.748 243 L CB -0.612 40.990 42.059 -0.761 0.000 0.891 243 L HN 0.348 nan 8.230 nan 0.000 0.431 244 A N -1.476 121.198 122.820 -0.244 0.000 1.930 244 A HA -0.225 4.096 4.320 0.001 0.000 0.217 244 A C 2.151 179.715 177.584 -0.034 0.000 1.175 244 A CA 1.635 53.592 52.037 -0.133 0.000 0.627 244 A CB -0.496 18.440 19.000 -0.106 0.000 0.815 244 A HN 0.661 nan 8.150 nan 0.000 0.443 245 Q N -0.508 119.272 119.800 -0.033 0.000 2.020 245 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 245 Q C 2.173 178.194 176.000 0.036 0.000 0.982 245 Q CA 1.775 57.577 55.803 -0.002 0.000 0.838 245 Q CB -0.375 28.355 28.738 -0.013 0.000 0.899 245 Q HN 0.486 nan 8.270 nan 0.000 0.423 246 V N 0.232 120.183 119.914 0.063 0.000 2.307 246 V HA -0.218 3.902 4.120 0.001 0.000 0.245 246 V C 1.952 178.157 176.094 0.185 0.000 1.045 246 V CA 1.589 63.955 62.300 0.110 0.000 1.024 246 V CB -0.570 31.334 31.823 0.135 0.000 0.651 246 V HN 0.233 nan 8.190 nan 0.000 0.449 247 F N 1.605 121.513 119.950 -0.070 0.000 2.134 247 F HA -0.173 4.355 4.527 0.001 0.000 0.299 247 F C 2.858 178.633 175.800 -0.042 0.000 1.097 247 F CA 1.549 59.512 58.000 -0.062 0.000 1.264 247 F CB -1.146 37.812 39.000 -0.070 0.000 1.001 247 F HN 0.289 nan 8.300 nan 0.000 0.479 248 S N 0.214 116.008 115.700 0.158 0.000 2.382 248 S HA -0.221 4.249 4.470 0.001 0.000 0.228 248 S C 1.701 176.328 174.600 0.045 0.000 1.027 248 S CA 1.380 59.627 58.200 0.079 0.000 0.991 248 S CB -0.861 62.368 63.200 0.048 0.000 0.823 248 S HN 0.686 nan 8.310 nan 0.000 0.469 249 E N 0.349 120.570 120.200 0.036 0.000 2.250 249 E HA 0.079 4.429 4.350 0.001 0.000 0.192 249 E C 1.557 178.154 176.600 -0.005 0.000 0.986 249 E CA 0.077 56.485 56.400 0.013 0.000 0.849 249 E CB -0.012 29.693 29.700 0.007 0.000 0.797 249 E HN 0.284 nan 8.360 nan 0.000 0.482 250 R N 0.156 120.645 120.500 -0.019 0.000 2.476 250 R HA 0.343 4.684 4.340 0.001 0.000 0.276 250 R C 1.747 177.988 176.300 -0.099 0.000 0.941 250 R CA 0.661 56.726 56.100 -0.058 0.000 1.088 250 R CB 0.309 30.562 30.300 -0.077 0.000 1.216 250 R HN 0.214 nan 8.270 nan 0.000 0.533 251 A N 1.190 123.946 122.820 -0.107 0.000 2.076 251 A HA -0.189 4.131 4.320 0.001 0.000 0.220 251 A C 2.307 179.854 177.584 -0.063 0.000 1.160 251 A CA 1.624 53.572 52.037 -0.148 0.000 0.653 251 A CB -0.807 18.127 19.000 -0.110 0.000 0.801 251 A HN 0.542 nan 8.150 nan 0.000 0.455 252 C N -0.940 118.346 119.300 -0.023 0.000 2.432 252 C HA 0.046 4.507 4.460 0.001 0.000 0.280 252 C C 1.214 176.203 174.990 -0.002 0.000 1.353 252 C CA 1.001 60.025 59.018 0.009 0.000 1.766 252 C CB -0.829 26.919 27.740 0.013 0.000 1.924 252 C HN 0.733 nan 8.230 nan 0.000 0.509 253 D N -1.516 118.874 120.400 -0.016 0.000 2.615 253 D HA 0.296 4.937 4.640 0.001 0.000 0.274 253 D C -0.168 176.146 176.300 0.023 0.000 1.512 253 D CA -0.049 53.941 54.000 -0.017 0.000 0.803 253 D CB -0.654 40.128 40.800 -0.030 0.000 1.182 253 D HN 0.583 nan 8.370 nan 0.000 0.473 254 M N 1.284 120.897 119.600 0.022 0.000 2.386 254 M HA 0.408 4.888 4.480 0.001 0.000 0.293 254 M C -1.365 174.827 176.300 -0.179 0.000 1.120 254 M CA -0.690 54.563 55.300 -0.078 0.000 0.909 254 M CB 2.057 34.544 32.600 -0.189 0.000 1.661 254 M HN 0.107 nan 8.290 nan 0.000 0.452 255 H N 1.995 120.801 119.070 -0.440 0.000 2.603 255 H HA 0.332 4.888 4.556 0.001 0.000 0.370 255 H C 0.518 175.533 175.328 -0.521 0.000 1.225 255 H CA -0.799 54.781 56.048 -0.780 0.000 1.410 255 H CB 0.210 29.265 29.762 -1.178 0.000 1.495 255 H HN 0.405 nan 8.280 nan 0.000 0.602 256 V N 0.927 120.667 119.914 -0.290 0.000 2.287 256 V HA -0.302 3.819 4.120 0.001 0.000 0.248 256 V C 2.608 178.552 176.094 -0.250 0.000 1.053 256 V CA 2.643 64.737 62.300 -0.343 0.000 1.027 256 V CB -1.477 30.198 31.823 -0.247 0.000 0.646 256 V HN 0.990 nan 8.190 nan 0.000 0.447 257 A N -0.362 122.382 122.820 -0.128 0.000 1.933 257 A HA -0.254 4.066 4.320 0.001 0.000 0.218 257 A C 1.983 179.416 177.584 -0.253 0.000 1.175 257 A CA 2.055 53.893 52.037 -0.331 0.000 0.628 257 A CB -0.602 18.355 19.000 -0.072 0.000 0.814 257 A HN 0.536 nan 8.150 nan 0.000 0.444 258 D N -0.608 119.675 120.400 -0.195 0.000 2.178 258 D HA -0.080 4.561 4.640 0.001 0.000 0.202 258 D C 1.999 178.166 176.300 -0.222 0.000 0.974 258 D CA 1.048 54.866 54.000 -0.302 0.000 0.841 258 D CB -0.279 40.121 40.800 -0.666 0.000 0.953 258 D HN 0.469 nan 8.370 nan 0.000 0.478 259 M N -0.267 119.175 119.600 -0.263 0.000 2.229 259 M HA -0.058 4.422 4.480 0.001 0.000 0.264 259 M C 1.996 178.288 176.300 -0.014 0.000 1.063 259 M CA 0.807 56.001 55.300 -0.177 0.000 1.114 259 M CB -0.057 32.306 32.600 -0.394 0.000 1.387 259 M HN 0.016 nan 8.290 nan 0.000 0.420 260 L N -0.721 120.464 121.223 -0.064 0.000 2.291 260 L HA -0.122 4.218 4.340 0.001 0.000 0.214 260 L C 2.256 179.191 176.870 0.107 0.000 1.120 260 L CA 0.369 55.221 54.840 0.020 0.000 0.799 260 L CB -0.452 41.477 42.059 -0.218 0.000 0.925 260 L HN 0.113 nan 8.230 nan 0.000 0.446 261 V N -0.177 119.781 119.914 0.072 0.000 2.453 261 V HA -0.230 3.890 4.120 0.001 0.000 0.247 261 V C 2.413 178.566 176.094 0.098 0.000 1.048 261 V CA 1.543 63.934 62.300 0.151 0.000 1.049 261 V CB -0.365 31.531 31.823 0.123 0.000 0.672 261 V HN 0.410 nan 8.190 nan 0.000 0.457 262 K N -0.299 120.131 120.400 0.050 0.000 2.097 262 K HA -0.107 4.214 4.320 0.001 0.000 0.205 262 K C 2.068 178.710 176.600 0.070 0.000 1.050 262 K CA 1.181 57.493 56.287 0.041 0.000 0.938 262 K CB -0.305 32.202 32.500 0.011 0.000 0.718 262 K HN 0.328 nan 8.250 nan 0.000 0.442 263 V N 2.230 122.203 119.914 0.099 0.000 2.343 263 V HA -0.255 3.865 4.120 0.001 0.000 0.247 263 V C 1.801 177.992 176.094 0.162 0.000 1.051 263 V CA 1.683 64.052 62.300 0.115 0.000 1.036 263 V CB -0.551 31.344 31.823 0.120 0.000 0.654 263 V HN 0.325 nan 8.190 nan 0.000 0.451 264 N N 0.655 119.468 118.700 0.188 0.000 2.104 264 N HA -0.161 4.579 4.740 0.001 0.000 0.190 264 N C 1.879 177.466 175.510 0.129 0.000 1.024 264 N CA 1.774 54.934 53.050 0.184 0.000 0.853 264 N CB -0.593 38.005 38.487 0.186 0.000 1.008 264 N HN 0.500 nan 8.380 nan 0.000 0.424 265 A N 0.944 123.824 122.820 0.098 0.000 1.902 265 A HA -0.070 4.250 4.320 0.001 0.000 0.217 265 A C 2.396 180.012 177.584 0.054 0.000 1.181 265 A CA 0.987 53.064 52.037 0.066 0.000 0.623 265 A CB -0.728 18.300 19.000 0.047 0.000 0.818 265 A HN 0.238 nan 8.150 nan 0.000 0.443 266 L N -0.373 120.884 121.223 0.057 0.000 2.056 266 L HA -0.157 4.183 4.340 0.001 0.000 0.207 266 L C 2.394 179.291 176.870 0.045 0.000 1.078 266 L CA 0.742 55.601 54.840 0.032 0.000 0.749 266 L CB -0.441 41.633 42.059 0.026 0.000 0.901 266 L HN 0.316 nan 8.230 nan 0.000 0.433 267 I N 0.184 120.824 120.570 0.116 0.000 2.252 267 I HA -0.281 3.889 4.170 0.001 0.000 0.245 267 I C 2.529 178.736 176.117 0.150 0.000 1.102 267 I CA 1.402 62.812 61.300 0.183 0.000 1.385 267 I CB -0.991 37.175 38.000 0.276 0.000 1.064 267 I HN 0.344 nan 8.210 nan 0.000 0.414 268 K N 0.852 121.320 120.400 0.114 0.000 2.152 268 K HA -0.226 4.095 4.320 0.001 0.000 0.206 268 K C 1.292 177.924 176.600 0.054 0.000 1.048 268 K CA 1.760 58.101 56.287 0.089 0.000 0.933 268 K CB 0.063 32.605 32.500 0.070 0.000 0.721 268 K HN 0.203 nan 8.250 nan 0.000 0.447 269 D N -0.051 120.360 120.400 0.020 0.000 2.333 269 D HA -0.018 4.622 4.640 0.001 0.000 0.208 269 D C 0.564 176.817 176.300 -0.077 0.000 0.984 269 D CA 0.327 54.316 54.000 -0.019 0.000 0.873 269 D CB 0.126 40.910 40.800 -0.026 0.000 0.935 269 D HN 0.127 nan 8.370 nan 0.000 0.521 270 R N 0.979 121.400 120.500 -0.131 0.000 2.615 270 R HA 0.245 4.585 4.340 0.001 0.000 0.270 270 R C 0.049 176.157 176.300 -0.320 0.000 1.081 270 R CA -0.165 55.721 56.100 -0.357 0.000 1.154 270 R CB 0.769 30.657 30.300 -0.686 0.000 1.063 270 R HN -0.064 nan 8.270 nan 0.000 0.519 271 E N 1.532 121.499 120.200 -0.389 0.000 2.383 271 E HA 0.347 4.698 4.350 0.001 0.000 0.275 271 E C -1.019 175.575 176.600 -0.010 0.000 0.918 271 E CA -1.133 55.209 56.400 -0.097 0.000 0.764 271 E CB 1.556 31.230 29.700 -0.043 0.000 1.252 271 E HN 0.770 nan 8.360 nan 0.000 0.449 272 G N 1.575 110.569 108.800 0.324 0.000 2.441 272 G HA2 0.167 4.127 3.960 0.001 0.000 0.243 272 G HA3 0.167 4.127 3.960 0.001 0.000 0.243 272 G C -1.387 173.674 174.900 0.269 0.000 1.281 272 G CA -0.026 45.343 45.100 0.447 0.000 0.854 272 G HN 0.409 nan 8.290 nan 0.000 0.560 273 Y N 1.510 121.963 120.300 0.256 0.000 2.376 273 Y HA 0.531 5.082 4.550 0.001 0.000 0.326 273 Y C 0.032 176.142 175.900 0.349 0.000 0.970 273 Y CA -1.037 57.236 58.100 0.289 0.000 1.248 273 Y CB 1.408 39.974 38.460 0.177 0.000 1.117 273 Y HN 0.784 nan 8.280 nan 0.000 0.476 274 A N 7.790 130.596 122.820 -0.023 0.000 3.134 274 A HA 0.301 4.621 4.320 0.001 0.000 0.237 274 A C -3.135 174.329 177.584 -0.200 0.000 1.233 274 A CA -0.917 51.066 52.037 -0.091 0.000 1.112 274 A CB -0.201 18.909 19.000 0.184 0.000 1.365 274 A HN 0.453 nan 8.150 nan 0.000 0.796 275 P HA 0.222 nan 4.420 nan 0.000 0.264 275 P C 1.105 178.212 177.300 -0.321 0.000 1.183 275 P CA 2.257 64.893 63.100 -0.775 0.000 0.763 275 P CB 0.803 32.063 31.700 -0.733 0.000 0.807 276 G N 1.473 110.136 108.800 -0.229 0.000 2.179 276 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 276 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 276 G C 0.265 175.115 174.900 -0.083 0.000 0.977 276 G CA 0.552 45.580 45.100 -0.121 0.000 0.641 276 G HN 0.957 nan 8.290 nan 0.000 0.533 277 T N -3.548 110.964 114.554 -0.070 0.000 2.910 277 T HA 0.692 5.042 4.350 0.001 0.000 0.287 277 T C 0.851 175.471 174.700 -0.133 0.000 1.050 277 T CA 0.115 62.169 62.100 -0.076 0.000 1.011 277 T CB 1.856 70.732 68.868 0.013 0.000 1.195 277 T HN -0.116 nan 8.240 nan 0.000 0.540 278 E N 0.006 119.999 120.200 -0.345 0.000 2.409 278 E HA 0.027 4.377 4.350 0.001 0.000 0.198 278 E C 0.726 177.066 176.600 -0.434 0.000 1.024 278 E CA 0.714 56.846 56.400 -0.446 0.000 0.861 278 E CB -0.245 29.070 29.700 -0.643 0.000 0.788 278 E HN 0.697 nan 8.360 nan 0.000 0.521 279 F N -0.638 119.338 119.950 0.043 0.000 2.727 279 F HA 0.099 4.626 4.527 -0.000 0.000 0.302 279 F C 1.044 176.909 175.800 0.109 0.000 1.097 279 F CA -0.435 57.600 58.000 0.059 0.000 1.330 279 F CB -0.500 38.526 39.000 0.044 0.000 1.084 279 F HN -0.066 nan 8.300 nan 0.000 0.578 280 H N 1.955 121.092 119.070 0.113 0.000 2.929 280 H HA 0.226 4.782 4.556 0.001 0.000 0.317 280 H C 0.881 176.269 175.328 0.099 0.000 1.031 280 H CA 0.022 56.114 56.048 0.074 0.000 1.466 280 H CB 0.252 30.006 29.762 -0.014 0.000 1.482 280 H HN 0.153 nan 8.280 nan 0.000 0.561 281 R N 0.973 121.293 120.500 -0.300 0.000 3.951 281 R HA -0.218 4.122 4.340 0.001 0.000 0.352 281 R C 0.285 176.608 176.300 0.038 0.000 1.178 281 R CA 0.791 56.789 56.100 -0.171 0.000 0.949 281 R CB -2.802 27.379 30.300 -0.199 0.000 1.452 281 R HN 0.667 nan 8.270 nan 0.000 0.540 282 C N 0.105 119.493 119.300 0.147 0.000 2.639 282 C HA 0.604 5.064 4.460 0.001 0.000 0.360 282 C C 0.718 175.867 174.990 0.265 0.000 1.351 282 C CA -0.767 58.367 59.018 0.192 0.000 2.408 282 C CB 1.131 29.018 27.740 0.245 0.000 2.517 282 C HN 0.159 nan 8.230 nan 0.000 0.696 283 K N 0.933 121.460 120.400 0.212 0.000 2.395 283 K HA 0.683 5.004 4.320 0.001 0.000 0.245 283 K C -0.867 175.848 176.600 0.193 0.000 1.017 283 K CA -0.192 56.250 56.287 0.259 0.000 0.852 283 K CB 1.911 34.505 32.500 0.157 0.000 1.311 283 K HN 1.000 nan 8.250 nan 0.000 0.452 284 E N 0.418 120.762 120.200 0.241 0.000 2.412 284 E HA 0.504 4.855 4.350 0.001 0.000 0.279 284 E C -1.614 175.075 176.600 0.149 0.000 0.984 284 E CA -0.774 55.694 56.400 0.114 0.000 0.788 284 E CB 2.025 31.712 29.700 -0.021 0.000 1.277 284 E HN 0.312 nan 8.360 nan 0.000 0.455 285 M N 2.932 122.580 119.600 0.080 0.000 2.204 285 M HA 0.340 4.820 4.480 0.001 0.000 0.293 285 M C -1.328 175.004 176.300 0.054 0.000 0.994 285 M CA -0.343 55.007 55.300 0.084 0.000 0.925 285 M CB 1.939 34.573 32.600 0.056 0.000 1.577 285 M HN 0.602 nan 8.290 nan 0.000 0.439 286 S N 3.183 118.938 115.700 0.091 0.000 2.632 286 S HA 0.870 5.340 4.470 0.001 0.000 0.267 286 S C -0.505 174.148 174.600 0.088 0.000 1.276 286 S CA -0.535 57.693 58.200 0.046 0.000 0.998 286 S CB 0.958 64.244 63.200 0.142 0.000 0.953 286 S HN 0.775 nan 8.310 nan 0.000 0.547 287 E N -0.450 119.812 120.200 0.103 0.000 2.445 287 E HA 0.619 4.970 4.350 0.001 0.000 0.279 287 E C -1.734 175.035 176.600 0.281 0.000 1.018 287 E CA -1.200 55.283 56.400 0.137 0.000 0.816 287 E CB 1.097 30.816 29.700 0.031 0.000 1.356 287 E HN 0.828 nan 8.360 nan 0.000 0.462 288 Y N -1.267 119.129 120.300 0.160 0.000 2.553 288 Y HA 0.805 5.355 4.550 0.000 0.000 0.347 288 Y C -1.331 174.665 175.900 0.159 0.000 1.019 288 Y CA -1.264 56.943 58.100 0.179 0.000 1.032 288 Y CB 1.470 40.019 38.460 0.148 0.000 1.284 288 Y HN 0.693 nan 8.280 nan 0.000 0.466 289 C N 1.950 121.404 119.300 0.257 0.000 2.507 289 C HA 0.843 5.304 4.460 0.001 0.000 0.319 289 C C -0.427 174.691 174.990 0.214 0.000 1.208 289 C CA -0.585 58.510 59.018 0.128 0.000 1.619 289 C CB 1.345 29.185 27.740 0.167 0.000 2.230 289 C HN 0.849 nan 8.230 nan 0.000 0.492 290 S N 0.371 116.161 115.700 0.150 0.000 2.571 290 S HA 0.630 5.100 4.470 0.001 0.000 0.284 290 S C 0.239 174.894 174.600 0.091 0.000 1.128 290 S CA -0.252 58.048 58.200 0.167 0.000 0.970 290 S CB 1.162 64.517 63.200 0.259 0.000 1.039 290 S HN 0.903 nan 8.310 nan 0.000 0.485 291 T N 2.635 117.231 114.554 0.069 0.000 3.215 291 T HA 0.390 4.741 4.350 0.001 0.000 0.271 291 T C 0.489 175.205 174.700 0.027 0.000 1.012 291 T CA -0.357 61.767 62.100 0.041 0.000 0.899 291 T CB -0.559 68.328 68.868 0.033 0.000 1.089 291 T HN 0.499 nan 8.240 nan 0.000 0.552 292 L N 0.546 121.787 121.223 0.030 0.000 2.467 292 L HA 0.244 4.584 4.340 0.001 0.000 0.270 292 L C 0.921 177.778 176.870 -0.020 0.000 1.205 292 L CA -0.674 54.164 54.840 -0.003 0.000 0.828 292 L CB 0.419 42.466 42.059 -0.021 0.000 1.101 292 L HN 0.372 nan 8.230 nan 0.000 0.479 293 C N 0.940 120.216 119.300 -0.040 0.000 3.336 293 C HA 0.247 4.708 4.460 0.001 0.000 0.291 293 C C 0.706 175.641 174.990 -0.092 0.000 1.363 293 C CA -0.379 58.608 59.018 -0.051 0.000 1.737 293 C CB -0.869 26.851 27.740 -0.033 0.000 2.274 293 C HN 0.896 nan 8.230 nan 0.000 0.663 294 R N -1.099 119.327 120.500 -0.123 0.000 2.756 294 R HA 0.360 4.701 4.340 0.001 0.000 0.273 294 R C -1.464 174.691 176.300 -0.241 0.000 1.030 294 R CA -0.753 55.221 56.100 -0.211 0.000 0.887 294 R CB 0.187 30.402 30.300 -0.143 0.000 1.274 294 R HN 0.099 nan 8.270 nan 0.000 0.461 295 H N 0.522 119.443 119.070 -0.248 0.000 2.815 295 H HA 0.188 4.744 4.556 0.001 0.000 0.350 295 H C -0.442 174.635 175.328 -0.419 0.000 1.080 295 H CA -0.259 55.475 56.048 -0.522 0.000 1.433 295 H CB 0.871 30.355 29.762 -0.465 0.000 1.432 295 H HN 0.309 nan 8.280 nan 0.000 0.592 296 L N 5.162 126.140 121.223 -0.408 0.000 2.335 296 L HA 0.233 4.573 4.340 0.001 0.000 0.268 296 L C -1.524 175.073 176.870 -0.455 0.000 1.037 296 L CA -0.584 54.077 54.840 -0.298 0.000 0.895 296 L CB -0.482 41.455 42.059 -0.204 0.000 1.266 296 L HN 0.333 nan 8.230 nan 0.000 0.439 297 Y N 4.167 124.252 120.300 -0.359 0.000 2.323 297 Y HA 0.340 4.890 4.550 0.001 0.000 0.331 297 Y C 1.061 176.525 175.900 -0.727 0.000 1.092 297 Y CA -0.515 57.168 58.100 -0.695 0.000 1.150 297 Y CB 1.598 39.261 38.460 -1.328 0.000 1.200 297 Y HN 0.470 nan 8.280 nan 0.000 0.472 298 L N 2.682 123.703 121.223 -0.337 0.000 2.509 298 L HA 0.040 4.381 4.340 0.001 0.000 0.222 298 L C -0.108 176.769 176.870 0.012 0.000 1.123 298 L CA 0.080 54.837 54.840 -0.139 0.000 0.856 298 L CB -0.173 41.839 42.059 -0.079 0.000 0.985 298 L HN 0.647 nan 8.230 nan 0.000 0.456 299 F N -0.001 120.000 119.950 0.085 0.000 2.907 299 F HA -0.167 4.361 4.527 0.001 0.000 0.244 299 F C -1.541 174.302 175.800 0.072 0.000 1.007 299 F CA -0.874 57.160 58.000 0.057 0.000 0.872 299 F CB -2.152 36.885 39.000 0.062 0.000 0.767 299 F HN 0.179 nan 8.300 nan 0.000 0.837 300 P HA 0.244 nan 4.420 nan 0.000 0.264 300 P C 1.055 178.440 177.300 0.142 0.000 1.193 300 P CA 1.326 64.506 63.100 0.135 0.000 0.763 300 P CB 1.189 32.938 31.700 0.082 0.000 0.810 301 G N 1.383 110.252 108.800 0.115 0.000 2.155 301 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 301 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 301 G C -0.034 174.930 174.900 0.107 0.000 0.983 301 G CA 0.619 45.773 45.100 0.089 0.000 0.676 301 G HN 0.931 nan 8.290 nan 0.000 0.528 302 H N 0.889 119.988 119.070 0.048 0.000 2.658 302 H HA 0.598 5.154 4.556 0.001 0.000 0.337 302 H C -1.908 173.415 175.328 -0.009 0.000 1.009 302 H CA -1.207 54.843 56.048 0.004 0.000 1.231 302 H CB 2.097 31.843 29.762 -0.027 0.000 1.508 302 H HN 0.179 nan 8.280 nan 0.000 0.517 303 P HA 0.225 nan 4.420 nan 0.000 0.276 303 P C -2.712 174.457 177.300 -0.218 0.000 1.244 303 P CA -1.714 61.033 63.100 -0.588 0.000 0.801 303 P CB 0.252 31.680 31.700 -0.452 0.000 1.006 304 P HA -0.092 nan 4.420 nan 0.000 0.255 304 P C -0.292 176.978 177.300 -0.051 0.000 1.161 304 P CA 1.353 64.413 63.100 -0.067 0.000 0.768 304 P CB -0.403 31.263 31.700 -0.056 0.000 0.746 305 T N 0.000 114.540 114.554 -0.024 0.000 3.816 305 T HA 0.000 4.350 4.350 0.001 0.000 0.228 305 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 305 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 305 T HN 0.000 nan 8.240 nan 0.000 0.658