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 1j1d_1_E DATA FIRST_RESID 200 DATA SEQUENCE KRQTEREKKK KILAERRKVL AIDHLNEDQL REKAKELWQT IYNLEAEKFD DATA SEQUENCE LQEKFKQQKY EINVLRNRIN DNQKV 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 200 K HA 0.000 nan 4.320 nan 0.000 0.000 200 K C 0.000 176.599 176.600 -0.001 0.000 0.000 200 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 200 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 201 R N 3.007 123.506 120.500 -0.001 0.000 2.725 201 R HA 0.218 4.558 4.340 -0.000 0.000 0.254 201 R C -0.126 176.173 176.300 -0.001 0.000 1.076 201 R CA -0.383 55.716 56.100 -0.001 0.000 0.940 201 R CB 1.098 31.398 30.300 -0.001 0.000 1.260 201 R HN 0.799 nan 8.270 nan 0.000 0.466 202 Q N 0.036 119.835 119.800 -0.001 0.000 1.946 202 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 202 Q C 1.134 177.133 176.000 -0.002 0.000 0.979 202 Q CA 1.930 57.732 55.803 -0.002 0.000 0.834 202 Q CB -0.081 28.656 28.738 -0.002 0.000 0.899 202 Q HN 0.644 nan 8.270 nan 0.000 0.431 203 T N 0.155 114.709 114.554 -0.001 0.000 3.051 203 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 203 T C 1.477 176.176 174.700 -0.001 0.000 1.127 203 T CA 1.169 63.268 62.100 -0.001 0.000 1.107 203 T CB -0.020 68.847 68.868 -0.001 0.000 0.898 203 T HN 0.179 nan 8.240 nan 0.000 0.517 204 E N 0.632 120.831 120.200 -0.001 0.000 2.122 204 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 204 E C 2.206 178.806 176.600 -0.001 0.000 0.977 204 E CA 0.716 57.115 56.400 -0.001 0.000 0.820 204 E CB -0.084 29.616 29.700 -0.001 0.000 0.770 204 E HN 0.349 nan 8.360 nan 0.000 0.462 205 R N 0.484 120.984 120.500 -0.001 0.000 2.090 205 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 205 R C 1.845 178.144 176.300 -0.002 0.000 1.110 205 R CA 1.644 57.743 56.100 -0.002 0.000 0.973 205 R CB -0.028 30.271 30.300 -0.002 0.000 0.869 205 R HN 0.156 nan 8.270 nan 0.000 0.440 206 E N -0.056 120.143 120.200 -0.002 0.000 2.152 206 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 206 E C 1.683 178.282 176.600 -0.002 0.000 0.983 206 E CA 1.027 57.426 56.400 -0.002 0.000 0.818 206 E CB 0.046 29.745 29.700 -0.002 0.000 0.758 206 E HN 0.251 nan 8.360 nan 0.000 0.467 207 K N 1.603 122.003 120.400 -0.001 0.000 2.026 207 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 207 K C 2.163 178.763 176.600 -0.001 0.000 1.048 207 K CA 1.485 57.772 56.287 -0.001 0.000 0.929 207 K CB 0.016 32.515 32.500 -0.001 0.000 0.713 207 K HN -0.117 nan 8.250 nan 0.000 0.439 208 K N 0.969 121.368 120.400 -0.001 0.000 2.020 208 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 208 K C 2.038 178.637 176.600 -0.002 0.000 1.050 208 K CA 1.718 58.005 56.287 -0.002 0.000 0.929 208 K CB -0.012 32.487 32.500 -0.002 0.000 0.714 208 K HN 0.021 nan 8.250 nan 0.000 0.443 209 K N 0.773 121.172 120.400 -0.002 0.000 2.001 209 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 209 K C 2.227 178.826 176.600 -0.002 0.000 1.050 209 K CA 1.995 58.281 56.287 -0.002 0.000 0.934 209 K CB -0.274 32.224 32.500 -0.002 0.000 0.718 209 K HN 0.065 nan 8.250 nan 0.000 0.443 210 K N 1.491 121.890 120.400 -0.001 0.000 2.001 210 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 210 K C 1.983 178.583 176.600 0.000 0.000 1.050 210 K CA 1.544 57.830 56.287 -0.001 0.000 0.934 210 K CB -0.470 32.030 32.500 -0.000 0.000 0.718 210 K HN 0.125 nan 8.250 nan 0.000 0.443 211 I N 0.499 121.069 120.570 -0.000 0.000 2.208 211 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 211 I C 2.242 178.359 176.117 -0.000 0.000 1.097 211 I CA 1.250 62.551 61.300 0.000 0.000 1.363 211 I CB -0.273 37.727 38.000 -0.000 0.000 1.051 211 I HN 0.210 nan 8.210 nan 0.000 0.413 212 L N 0.238 121.461 121.223 -0.001 0.000 2.072 212 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 212 L C 2.868 179.737 176.870 -0.001 0.000 1.079 212 L CA 1.218 56.057 54.840 -0.002 0.000 0.752 212 L CB -0.649 41.408 42.059 -0.002 0.000 0.906 212 L HN 0.224 nan 8.230 nan 0.000 0.436 213 A N -0.053 122.767 122.820 -0.000 0.000 1.898 213 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 213 A C 2.056 179.642 177.584 0.002 0.000 1.181 213 A CA 1.367 53.404 52.037 0.000 0.000 0.620 213 A CB -0.401 18.599 19.000 -0.001 0.000 0.819 213 A HN 0.429 nan 8.150 nan 0.000 0.442 214 E N -0.614 119.588 120.200 0.002 0.000 2.338 214 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 214 E C 2.012 178.616 176.600 0.006 0.000 1.007 214 E CA 0.492 56.895 56.400 0.005 0.000 0.849 214 E CB -0.115 29.587 29.700 0.004 0.000 0.774 214 E HN 0.510 nan 8.360 nan 0.000 0.506 215 R N 0.424 120.926 120.500 0.004 0.000 2.240 215 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 215 R C 2.175 178.479 176.300 0.005 0.000 1.011 215 R CA 0.092 56.194 56.100 0.004 0.000 1.007 215 R CB 0.109 30.408 30.300 -0.001 0.000 0.911 215 R HN 0.075 nan 8.270 nan 0.000 0.468 216 R N 1.431 121.935 120.500 0.006 0.000 2.115 216 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 216 R C 2.202 178.513 176.300 0.018 0.000 1.133 216 R CA 2.304 58.409 56.100 0.008 0.000 0.935 216 R CB -0.386 29.919 30.300 0.008 0.000 0.853 216 R HN 0.314 nan 8.270 nan 0.000 0.433 217 K N 0.429 120.842 120.400 0.021 0.000 2.103 217 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 217 K C 1.962 178.587 176.600 0.042 0.000 1.048 217 K CA 1.847 58.153 56.287 0.032 0.000 0.930 217 K CB -0.463 32.054 32.500 0.028 0.000 0.716 217 K HN 0.011 nan 8.250 nan 0.000 0.444 218 V N 2.105 122.038 119.914 0.032 0.000 2.490 218 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 218 V C 2.266 178.384 176.094 0.041 0.000 1.061 218 V CA 1.403 63.725 62.300 0.037 0.000 1.064 218 V CB -0.591 31.245 31.823 0.022 0.000 0.670 218 V HN 0.292 nan 8.190 nan 0.000 0.461 219 L N -0.247 120.985 121.223 0.015 0.000 2.395 219 L HA 0.066 4.406 4.340 -0.000 0.000 0.218 219 L C 2.351 179.217 176.870 -0.006 0.000 1.130 219 L CA 1.014 55.837 54.840 -0.029 0.000 0.826 219 L CB -0.476 41.559 42.059 -0.040 0.000 0.941 219 L HN 0.366 nan 8.230 nan 0.000 0.451 220 A N -0.816 122.056 122.820 0.087 0.000 2.055 220 A HA 0.130 4.450 4.320 -0.000 0.000 0.205 220 A C 1.915 179.638 177.584 0.232 0.000 1.235 220 A CA 0.258 52.397 52.037 0.171 0.000 0.822 220 A CB 0.211 19.268 19.000 0.095 0.000 0.903 220 A HN 0.142 nan 8.150 nan 0.000 0.473 221 I N 0.158 120.822 120.570 0.157 0.000 2.947 221 I HA 0.032 4.202 4.170 -0.000 0.000 0.263 221 I C 1.045 177.224 176.117 0.104 0.000 1.130 221 I CA 0.831 62.188 61.300 0.096 0.000 1.448 221 I CB -1.364 36.670 38.000 0.057 0.000 1.222 221 I HN 0.138 nan 8.210 nan 0.000 0.453 222 D N 0.744 121.230 120.400 0.143 0.000 2.354 222 D HA -0.185 4.455 4.640 -0.000 0.000 0.216 222 D C 1.816 178.211 176.300 0.158 0.000 0.970 222 D CA 0.983 55.055 54.000 0.120 0.000 0.905 222 D CB -0.086 40.768 40.800 0.089 0.000 0.903 222 D HN 0.524 nan 8.370 nan 0.000 0.508 223 H N -1.400 117.674 119.070 0.008 0.000 2.705 223 H HA 0.207 4.763 4.556 0.000 0.000 0.269 223 H C 0.618 175.950 175.328 0.007 0.000 0.998 223 H CA -0.304 55.748 56.048 0.007 0.000 1.193 223 H CB -0.530 29.236 29.762 0.006 0.000 1.485 223 H HN 0.049 nan 8.280 nan 0.000 0.521 224 L N 2.917 123.878 121.223 -0.437 0.000 2.467 224 L HA 0.051 4.391 4.340 -0.000 0.000 0.270 224 L C 0.531 177.318 176.870 -0.139 0.000 1.205 224 L CA -0.444 54.191 54.840 -0.343 0.000 0.828 224 L CB 0.342 42.237 42.059 -0.275 0.000 1.101 224 L HN 0.293 nan 8.230 nan 0.000 0.479 225 N N -0.366 118.273 118.700 -0.102 0.000 2.434 225 N HA 0.039 4.779 4.740 -0.000 0.000 0.266 225 N C 0.428 175.911 175.510 -0.045 0.000 1.223 225 N CA -0.678 52.339 53.050 -0.054 0.000 0.972 225 N CB 0.458 38.922 38.487 -0.039 0.000 1.207 225 N HN 0.605 nan 8.380 nan 0.000 0.525 226 E N -0.771 119.411 120.200 -0.029 0.000 2.147 226 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 226 E C 0.749 177.334 176.600 -0.025 0.000 1.005 226 E CA 1.495 57.881 56.400 -0.024 0.000 0.810 226 E CB -0.025 29.665 29.700 -0.017 0.000 0.736 226 E HN 0.714 nan 8.360 nan 0.000 0.460 227 D N 0.172 120.557 120.400 -0.026 0.000 2.077 227 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 227 D C 1.850 178.134 176.300 -0.027 0.000 0.989 227 D CA 1.483 55.468 54.000 -0.024 0.000 0.831 227 D CB -0.035 40.751 40.800 -0.022 0.000 0.979 227 D HN 0.305 nan 8.370 nan 0.000 0.449 228 Q N -0.098 119.680 119.800 -0.037 0.000 2.181 228 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 228 Q C 2.351 178.327 176.000 -0.041 0.000 0.980 228 Q CA 0.630 56.407 55.803 -0.043 0.000 0.862 228 Q CB -0.073 28.623 28.738 -0.069 0.000 0.905 228 Q HN 0.262 nan 8.270 nan 0.000 0.429 229 L N 1.005 122.203 121.223 -0.043 0.000 2.017 229 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 229 L C 2.273 179.136 176.870 -0.012 0.000 1.073 229 L CA 1.759 56.581 54.840 -0.030 0.000 0.745 229 L CB -0.177 41.866 42.059 -0.027 0.000 0.894 229 L HN 0.038 nan 8.230 nan 0.000 0.432 230 R N -0.693 119.799 120.500 -0.014 0.000 2.081 230 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 230 R C 2.234 178.531 176.300 -0.005 0.000 1.131 230 R CA 1.648 57.741 56.100 -0.011 0.000 0.960 230 R CB -0.459 29.831 30.300 -0.018 0.000 0.856 230 R HN 0.534 nan 8.270 nan 0.000 0.436 231 E N 0.955 121.150 120.200 -0.007 0.000 2.204 231 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 231 E C 1.809 178.417 176.600 0.014 0.000 0.989 231 E CA 1.131 57.531 56.400 -0.000 0.000 0.824 231 E CB 0.208 29.904 29.700 -0.007 0.000 0.756 231 E HN 0.001 nan 8.360 nan 0.000 0.477 232 K N 0.253 120.660 120.400 0.012 0.000 2.137 232 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 232 K C 1.760 178.388 176.600 0.048 0.000 1.052 232 K CA 1.064 57.366 56.287 0.025 0.000 0.961 232 K CB -0.184 32.323 32.500 0.012 0.000 0.741 232 K HN 0.134 nan 8.250 nan 0.000 0.452 233 A N 0.946 123.793 122.820 0.044 0.000 1.972 233 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 233 A C 1.824 179.475 177.584 0.111 0.000 1.169 233 A CA 1.641 53.719 52.037 0.070 0.000 0.635 233 A CB -0.351 18.677 19.000 0.046 0.000 0.810 233 A HN 0.304 nan 8.150 nan 0.000 0.446 234 K N -0.758 119.692 120.400 0.083 0.000 2.116 234 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 234 K C 2.115 178.815 176.600 0.166 0.000 1.052 234 K CA 1.090 57.441 56.287 0.105 0.000 0.952 234 K CB -0.093 32.428 32.500 0.035 0.000 0.729 234 K HN 0.682 nan 8.250 nan 0.000 0.446 235 E N 1.451 121.718 120.200 0.112 0.000 2.051 235 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 235 E C 1.983 178.654 176.600 0.117 0.000 0.991 235 E CA 0.996 57.457 56.400 0.102 0.000 0.799 235 E CB 0.015 29.754 29.700 0.065 0.000 0.748 235 E HN 0.197 nan 8.360 nan 0.000 0.449 236 L N -0.430 120.863 121.223 0.116 0.000 1.994 236 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 236 L C 2.519 179.454 176.870 0.109 0.000 1.071 236 L CA 1.632 56.529 54.840 0.095 0.000 0.745 236 L CB -0.841 41.270 42.059 0.087 0.000 0.892 236 L HN 0.364 nan 8.230 nan 0.000 0.431 237 W N 1.304 122.623 121.300 0.032 0.000 2.304 237 W HA -0.348 4.312 4.660 0.000 0.000 0.315 237 W C 2.864 179.428 176.519 0.076 0.000 1.233 237 W CA 2.210 59.581 57.345 0.044 0.000 1.261 237 W CB -0.191 29.284 29.460 0.024 0.000 1.150 237 W HN 0.158 nan 8.180 nan 0.000 0.494 238 Q N -0.060 119.948 119.800 0.346 0.000 2.061 238 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 238 Q C 2.094 178.106 176.000 0.021 0.000 0.984 238 Q CA 3.235 59.171 55.803 0.221 0.000 0.846 238 Q CB -1.077 27.812 28.738 0.253 0.000 0.902 238 Q HN 0.253 nan 8.270 nan 0.000 0.421 239 T N 0.697 115.262 114.554 0.019 0.000 2.684 239 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 239 T C 1.785 176.428 174.700 -0.094 0.000 1.036 239 T CA 1.625 63.715 62.100 -0.016 0.000 1.148 239 T CB -0.350 68.518 68.868 0.001 0.000 0.863 239 T HN 0.291 nan 8.240 nan 0.000 0.436 240 I N -0.123 120.345 120.570 -0.169 0.000 2.264 240 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 240 I C 2.184 178.115 176.117 -0.309 0.000 1.111 240 I CA 1.378 62.537 61.300 -0.235 0.000 1.382 240 I CB -0.352 37.470 38.000 -0.296 0.000 1.060 240 I HN 0.247 nan 8.210 nan 0.000 0.418 241 Y N 1.872 121.830 120.300 -0.570 0.000 2.145 241 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 241 Y C 2.227 177.980 175.900 -0.246 0.000 1.145 241 Y CA 1.990 59.772 58.100 -0.530 0.000 1.148 241 Y CB -0.592 37.442 38.460 -0.711 0.000 0.981 241 Y HN 0.210 nan 8.280 nan 0.000 0.507 242 N N 0.012 118.624 118.700 -0.145 0.000 2.166 242 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 242 N C 1.758 177.165 175.510 -0.171 0.000 1.019 242 N CA 1.482 54.451 53.050 -0.135 0.000 0.856 242 N CB -0.269 38.218 38.487 -0.001 0.000 0.993 242 N HN 0.361 nan 8.380 nan 0.000 0.426 243 L N 0.634 121.768 121.223 -0.149 0.000 2.109 243 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 243 L C 2.336 179.126 176.870 -0.134 0.000 1.086 243 L CA 0.877 55.648 54.840 -0.115 0.000 0.760 243 L CB -0.282 41.723 42.059 -0.091 0.000 0.910 243 L HN 0.062 nan 8.230 nan 0.000 0.437 244 E N 0.602 120.685 120.200 -0.195 0.000 2.153 244 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 244 E C 2.143 178.644 176.600 -0.164 0.000 0.988 244 E CA 1.301 57.597 56.400 -0.173 0.000 0.811 244 E CB -0.048 29.521 29.700 -0.218 0.000 0.746 244 E HN 0.397 nan 8.360 nan 0.000 0.466 245 A N 0.738 123.388 122.820 -0.283 0.000 1.855 245 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 245 A C 1.988 179.545 177.584 -0.045 0.000 1.191 245 A CA 1.575 53.478 52.037 -0.223 0.000 0.613 245 A CB -0.543 18.245 19.000 -0.354 0.000 0.829 245 A HN 0.281 nan 8.150 nan 0.000 0.442 246 E N -0.340 119.823 120.200 -0.062 0.000 2.160 246 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 246 E C 2.007 178.608 176.600 0.001 0.000 0.991 246 E CA 1.342 57.733 56.400 -0.015 0.000 0.810 246 E CB -0.152 29.531 29.700 -0.028 0.000 0.742 246 E HN 0.655 nan 8.360 nan 0.000 0.466 247 K N 0.532 120.924 120.400 -0.014 0.000 2.057 247 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 247 K C 1.938 178.535 176.600 -0.004 0.000 1.050 247 K CA 0.966 57.240 56.287 -0.021 0.000 0.935 247 K CB -0.168 32.311 32.500 -0.035 0.000 0.715 247 K HN 0.027 nan 8.250 nan 0.000 0.439 248 F N 2.267 122.171 119.950 -0.076 0.000 2.046 248 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 248 F C 1.659 177.441 175.800 -0.030 0.000 1.123 248 F CA 2.049 60.016 58.000 -0.055 0.000 1.199 248 F CB -0.344 38.614 39.000 -0.069 0.000 0.972 248 F HN 0.122 nan 8.300 nan 0.000 0.474 249 D N 0.684 121.195 120.400 0.184 0.000 2.106 249 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 249 D C 2.469 178.755 176.300 -0.023 0.000 0.997 249 D CA 1.844 55.903 54.000 0.099 0.000 0.834 249 D CB -0.777 40.090 40.800 0.110 0.000 0.956 249 D HN 0.327 nan 8.370 nan 0.000 0.448 250 L N 0.343 121.556 121.223 -0.017 0.000 2.043 250 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 250 L C 2.559 179.415 176.870 -0.022 0.000 1.075 250 L CA 1.348 56.183 54.840 -0.009 0.000 0.752 250 L CB -0.356 41.696 42.059 -0.011 0.000 0.891 250 L HN 0.101 nan 8.230 nan 0.000 0.432 251 Q N -0.714 119.015 119.800 -0.118 0.000 2.084 251 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 251 Q C 2.198 178.116 176.000 -0.136 0.000 0.978 251 Q CA 1.206 56.923 55.803 -0.144 0.000 0.844 251 Q CB -0.016 28.563 28.738 -0.264 0.000 0.898 251 Q HN 0.382 nan 8.270 nan 0.000 0.426 252 E N 0.845 120.882 120.200 -0.271 0.000 2.110 252 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 252 E C 1.789 178.358 176.600 -0.052 0.000 0.988 252 E CA 1.062 57.347 56.400 -0.192 0.000 0.804 252 E CB -0.056 29.532 29.700 -0.187 0.000 0.745 252 E HN 0.125 nan 8.360 nan 0.000 0.458 253 K N 0.314 120.705 120.400 -0.015 0.000 2.026 253 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 253 K C 1.997 178.621 176.600 0.040 0.000 1.048 253 K CA 1.003 57.301 56.287 0.018 0.000 0.929 253 K CB -0.612 31.907 32.500 0.032 0.000 0.713 253 K HN 0.047 nan 8.250 nan 0.000 0.439 254 F N 1.436 121.351 119.950 -0.059 0.000 2.091 254 F HA -0.269 4.258 4.527 0.000 0.000 0.299 254 F C 1.824 177.604 175.800 -0.033 0.000 1.103 254 F CA 1.862 59.835 58.000 -0.044 0.000 1.228 254 F CB -0.009 38.958 39.000 -0.056 0.000 0.984 254 F HN 0.001 nan 8.300 nan 0.000 0.477 255 K N -0.480 119.977 120.400 0.096 0.000 2.026 255 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 255 K C 2.120 178.698 176.600 -0.037 0.000 1.048 255 K CA 1.599 57.899 56.287 0.022 0.000 0.929 255 K CB -0.395 32.123 32.500 0.030 0.000 0.713 255 K HN 0.199 nan 8.250 nan 0.000 0.439 256 Q N 1.510 121.294 119.800 -0.027 0.000 2.045 256 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 256 Q C 1.861 177.859 176.000 -0.003 0.000 0.991 256 Q CA 1.910 57.707 55.803 -0.009 0.000 0.851 256 Q CB -0.177 28.555 28.738 -0.011 0.000 0.911 256 Q HN 0.304 nan 8.270 nan 0.000 0.418 257 Q N -0.439 119.312 119.800 -0.082 0.000 2.181 257 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 257 Q C 2.041 177.944 176.000 -0.162 0.000 0.980 257 Q CA 1.478 57.206 55.803 -0.125 0.000 0.862 257 Q CB -0.089 28.532 28.738 -0.195 0.000 0.905 257 Q HN 0.282 nan 8.270 nan 0.000 0.429 258 K N -0.092 120.180 120.400 -0.214 0.000 2.026 258 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 258 K C 1.872 178.433 176.600 -0.065 0.000 1.048 258 K CA 1.509 57.687 56.287 -0.182 0.000 0.929 258 K CB -0.260 32.139 32.500 -0.169 0.000 0.713 258 K HN 0.208 nan 8.250 nan 0.000 0.439 259 Y N 1.939 122.177 120.300 -0.104 0.000 2.181 259 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 259 Y C 1.885 177.747 175.900 -0.064 0.000 1.146 259 Y CA 1.650 59.709 58.100 -0.068 0.000 1.164 259 Y CB 0.029 38.458 38.460 -0.052 0.000 0.982 259 Y HN 0.123 nan 8.280 nan 0.000 0.515 260 E N 0.250 120.466 120.200 0.028 0.000 2.023 260 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 260 E C 2.238 178.751 176.600 -0.144 0.000 1.003 260 E CA 1.897 58.267 56.400 -0.049 0.000 0.809 260 E CB -0.353 29.350 29.700 0.005 0.000 0.755 260 E HN 0.527 nan 8.360 nan 0.000 0.449 261 I N 1.704 122.200 120.570 -0.123 0.000 2.264 261 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 261 I C 2.468 178.499 176.117 -0.144 0.000 1.111 261 I CA 0.719 61.946 61.300 -0.122 0.000 1.382 261 I CB -0.313 37.617 38.000 -0.118 0.000 1.060 261 I HN 0.187 nan 8.210 nan 0.000 0.418 262 N N 0.935 119.525 118.700 -0.184 0.000 2.084 262 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 262 N C 1.863 177.232 175.510 -0.235 0.000 1.030 262 N CA 1.482 54.416 53.050 -0.193 0.000 0.849 262 N CB -0.047 38.320 38.487 -0.201 0.000 1.012 262 N HN 0.132 nan 8.380 nan 0.000 0.423 263 V N 1.601 121.296 119.914 -0.365 0.000 2.594 263 V HA -0.143 3.977 4.120 -0.000 0.000 0.253 263 V C 2.500 178.486 176.094 -0.179 0.000 1.069 263 V CA 0.874 62.980 62.300 -0.324 0.000 1.082 263 V CB -0.325 31.233 31.823 -0.442 0.000 0.680 263 V HN 0.294 nan 8.190 nan 0.000 0.469 264 L N -0.827 120.306 121.223 -0.149 0.000 2.072 264 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 264 L C 2.785 179.607 176.870 -0.081 0.000 1.079 264 L CA 1.438 56.221 54.840 -0.095 0.000 0.752 264 L CB -0.373 41.639 42.059 -0.079 0.000 0.906 264 L HN 0.206 nan 8.230 nan 0.000 0.436 265 R N -0.250 120.197 120.500 -0.089 0.000 2.081 265 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 265 R C 2.084 178.345 176.300 -0.065 0.000 1.131 265 R CA 1.410 57.468 56.100 -0.070 0.000 0.960 265 R CB -0.309 29.950 30.300 -0.069 0.000 0.856 265 R HN 0.418 nan 8.270 nan 0.000 0.436 266 N N 0.494 119.146 118.700 -0.080 0.000 2.104 266 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 266 N C 1.706 177.184 175.510 -0.053 0.000 1.024 266 N CA 1.135 54.145 53.050 -0.066 0.000 0.853 266 N CB -0.158 38.281 38.487 -0.080 0.000 1.008 266 N HN 0.209 nan 8.380 nan 0.000 0.424 267 R N 1.052 121.517 120.500 -0.058 0.000 2.082 267 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 267 R C 2.386 178.665 176.300 -0.036 0.000 1.136 267 R CA 0.924 56.998 56.100 -0.044 0.000 0.935 267 R CB -1.026 29.247 30.300 -0.045 0.000 0.842 267 R HN 0.330 nan 8.270 nan 0.000 0.430 268 I N 1.649 122.197 120.570 -0.038 0.000 2.264 268 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 268 I C 2.350 178.451 176.117 -0.027 0.000 1.111 268 I CA 1.222 62.503 61.300 -0.031 0.000 1.382 268 I CB -0.534 37.447 38.000 -0.032 0.000 1.060 268 I HN 0.215 nan 8.210 nan 0.000 0.418 269 N N 0.825 119.507 118.700 -0.031 0.000 2.409 269 N HA -0.145 4.595 4.740 -0.000 0.000 0.179 269 N C 1.181 176.678 175.510 -0.022 0.000 1.032 269 N CA 1.280 54.314 53.050 -0.026 0.000 0.898 269 N CB 0.032 38.502 38.487 -0.029 0.000 0.971 269 N HN 0.290 nan 8.380 nan 0.000 0.441 270 D N -0.222 120.164 120.400 -0.023 0.000 2.262 270 D HA 0.076 4.716 4.640 -0.000 0.000 0.212 270 D C 0.713 177.003 176.300 -0.016 0.000 0.964 270 D CA 0.593 54.581 54.000 -0.019 0.000 0.875 270 D CB -0.403 40.385 40.800 -0.020 0.000 0.996 270 D HN 0.352 nan 8.370 nan 0.000 0.497 271 N N 0.959 119.649 118.700 -0.017 0.000 2.421 271 N HA -0.058 4.682 4.740 -0.000 0.000 0.201 271 N C 1.501 177.003 175.510 -0.013 0.000 1.198 271 N CA -0.061 52.980 53.050 -0.015 0.000 0.838 271 N CB 0.347 38.824 38.487 -0.016 0.000 1.011 271 N HN 0.204 nan 8.380 nan 0.000 0.463 272 Q N 0.580 120.372 119.800 -0.013 0.000 2.387 272 Q HA 0.066 4.406 4.340 -0.000 0.000 0.212 272 Q C 1.247 177.241 176.000 -0.010 0.000 0.925 272 Q CA 0.922 56.718 55.803 -0.012 0.000 0.901 272 Q CB -0.160 28.571 28.738 -0.012 0.000 1.020 272 Q HN 0.041 nan 8.270 nan 0.000 0.545 273 K N 1.333 121.727 120.400 -0.010 0.000 1.980 273 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 273 K C 1.418 178.014 176.600 -0.008 0.000 1.043 273 K CA 0.957 57.239 56.287 -0.008 0.000 0.938 273 K CB -0.644 31.851 32.500 -0.008 0.000 0.724 273 K HN 0.011 nan 8.250 nan 0.000 0.438 274 V N 0.000 119.909 119.914 -0.008 0.000 2.409 274 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 274 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 274 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 274 V HN 0.000 nan 8.190 nan 0.000 0.556