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 1nlw_1_B DATA FIRST_RESID 203 DATA SEQUENCE KRAHHNALER KRRDHIKDSF HSLRDSVPSL QGEKASRAQI LDKATEYIQY DATA SEQUENCE MRRKNHTHQQ DIDDLKRQNA LLEQQV 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 203 K HA 0.000 nan 4.320 nan 0.000 0.000 203 K C 0.000 176.680 176.600 0.134 0.000 0.000 203 K CA 0.000 56.342 56.287 0.091 0.000 0.000 203 K CB 0.000 32.535 32.500 0.058 0.000 0.000 204 R N 1.430 121.993 120.500 0.106 0.000 2.105 204 R HA -0.031 3.366 4.340 -1.572 0.000 0.239 204 R C 2.195 178.562 176.300 0.110 0.000 1.135 204 R CA 1.769 57.945 56.100 0.127 0.000 0.967 204 R CB -0.270 30.082 30.300 0.087 0.000 0.861 204 R HN 0.227 nan 8.270 nan 0.000 0.442 205 A N 0.533 123.409 122.820 0.093 0.000 1.908 205 A HA -0.266 3.111 4.320 -1.572 0.000 0.218 205 A C 1.973 179.624 177.584 0.111 0.000 1.181 205 A CA 1.988 54.072 52.037 0.078 0.000 0.627 205 A CB -0.679 18.362 19.000 0.069 0.000 0.818 205 A HN 0.422 nan 8.150 nan 0.000 0.445 206 H N -1.561 117.536 119.070 0.046 0.000 2.333 206 H HA -0.123 3.491 4.556 -1.569 0.000 0.302 206 H C 1.940 177.320 175.328 0.087 0.000 1.075 206 H CA 1.971 58.049 56.048 0.051 0.000 1.348 206 H CB -0.566 29.224 29.762 0.046 0.000 1.393 206 H HN 0.737 nan 8.280 nan 0.000 0.509 207 H N -0.225 118.797 119.070 -0.080 0.000 2.352 207 H HA -0.144 3.469 4.556 -1.571 0.000 0.299 207 H C 1.399 176.655 175.328 -0.121 0.000 1.097 207 H CA 1.272 57.240 56.048 -0.133 0.000 1.311 207 H CB 0.251 29.988 29.762 -0.041 0.000 1.377 207 H HN 0.370 nan 8.280 nan 0.000 0.504 208 N N 0.714 119.337 118.700 -0.129 0.000 2.166 208 N HA -0.119 3.678 4.740 -1.572 0.000 0.186 208 N C 2.015 177.433 175.510 -0.153 0.000 1.019 208 N CA 1.208 54.146 53.050 -0.186 0.000 0.856 208 N CB -0.574 37.861 38.487 -0.086 0.000 0.993 208 N HN 0.442 nan 8.380 nan 0.000 0.426 209 A N 0.922 123.677 122.820 -0.108 0.000 1.930 209 A HA 0.004 3.381 4.320 -1.572 0.000 0.217 209 A C 2.336 179.839 177.584 -0.134 0.000 1.175 209 A CA 0.816 52.800 52.037 -0.089 0.000 0.627 209 A CB -0.621 18.366 19.000 -0.021 0.000 0.815 209 A HN 0.202 nan 8.150 nan 0.000 0.443 210 L N -0.936 120.166 121.223 -0.201 0.000 2.109 210 L HA -0.130 3.268 4.340 -1.572 0.000 0.207 210 L C 2.595 179.370 176.870 -0.158 0.000 1.086 210 L CA 1.508 56.240 54.840 -0.180 0.000 0.760 210 L CB -0.362 41.568 42.059 -0.214 0.000 0.910 210 L HN 0.436 nan 8.230 nan 0.000 0.437 211 E N 0.731 120.817 120.200 -0.189 0.000 2.106 211 E HA -0.222 3.186 4.350 -1.572 0.000 0.192 211 E C 2.249 178.752 176.600 -0.163 0.000 0.984 211 E CA 1.196 57.486 56.400 -0.183 0.000 0.806 211 E CB -0.055 29.478 29.700 -0.278 0.000 0.750 211 E HN 0.159 nan 8.360 nan 0.000 0.458 212 R N 0.262 120.667 120.500 -0.157 0.000 2.081 212 R HA -0.127 3.270 4.340 -1.572 0.000 0.235 212 R C 2.074 178.274 176.300 -0.167 0.000 1.131 212 R CA 1.810 57.830 56.100 -0.132 0.000 0.960 212 R CB -0.035 30.204 30.300 -0.102 0.000 0.856 212 R HN 0.097 nan 8.270 nan 0.000 0.436 213 K N -0.273 120.005 120.400 -0.203 0.000 2.057 213 K HA -0.169 3.208 4.320 -1.572 0.000 0.206 213 K C 2.244 178.485 176.600 -0.598 0.000 1.050 213 K CA 1.311 57.392 56.287 -0.343 0.000 0.935 213 K CB -0.214 32.133 32.500 -0.255 0.000 0.715 213 K HN 0.138 nan 8.250 nan 0.000 0.439 214 R N 1.492 121.781 120.500 -0.352 0.000 2.081 214 R HA -0.093 3.304 4.340 -1.572 0.000 0.235 214 R C 2.202 178.396 176.300 -0.175 0.000 1.131 214 R CA 1.333 57.284 56.100 -0.248 0.000 0.960 214 R CB 0.038 30.275 30.300 -0.105 0.000 0.856 214 R HN 0.115 nan 8.270 nan 0.000 0.436 215 R N 0.129 120.543 120.500 -0.143 0.000 2.092 215 R HA -0.113 3.284 4.340 -1.572 0.000 0.231 215 R C 1.748 178.007 176.300 -0.068 0.000 1.119 215 R CA 1.730 57.784 56.100 -0.076 0.000 0.970 215 R CB -0.282 29.976 30.300 -0.071 0.000 0.864 215 R HN 0.296 nan 8.270 nan 0.000 0.440 216 D N -0.458 119.867 120.400 -0.125 0.000 2.117 216 D HA -0.115 3.582 4.640 -1.572 0.000 0.197 216 D C 1.691 178.012 176.300 0.034 0.000 0.987 216 D CA 1.234 55.194 54.000 -0.065 0.000 0.829 216 D CB -0.087 40.665 40.800 -0.080 0.000 0.961 216 D HN 0.451 nan 8.370 nan 0.000 0.460 217 H N -0.535 118.528 119.070 -0.011 0.000 2.389 217 H HA 0.005 3.613 4.556 -1.579 0.000 0.299 217 H C 2.082 177.401 175.328 -0.015 0.000 1.081 217 H CA 0.420 56.462 56.048 -0.011 0.000 1.345 217 H CB 0.175 29.932 29.762 -0.010 0.000 1.393 217 H HN 0.136 nan 8.280 nan 0.000 0.520 218 I N 0.906 121.545 120.570 0.114 0.000 2.252 218 I HA -0.241 2.986 4.170 -1.572 0.000 0.245 218 I C 2.585 178.787 176.117 0.143 0.000 1.102 218 I CA 1.134 62.490 61.300 0.094 0.000 1.385 218 I CB -0.118 37.951 38.000 0.115 0.000 1.064 218 I HN 0.189 nan 8.210 nan 0.000 0.414 219 K N 0.899 121.340 120.400 0.068 0.000 2.057 219 K HA -0.232 3.145 4.320 -1.572 0.000 0.207 219 K C 1.642 178.064 176.600 -0.296 0.000 1.049 219 K CA 1.901 58.139 56.287 -0.083 0.000 0.931 219 K CB -0.042 32.369 32.500 -0.148 0.000 0.714 219 K HN 0.188 nan 8.250 nan 0.000 0.440 220 D N 0.229 120.553 120.400 -0.126 0.000 2.144 220 D HA -0.097 3.600 4.640 -1.572 0.000 0.199 220 D C 1.922 178.223 176.300 0.002 0.000 0.984 220 D CA 1.139 55.110 54.000 -0.048 0.000 0.834 220 D CB -0.163 40.669 40.800 0.054 0.000 0.955 220 D HN 0.149 nan 8.370 nan 0.000 0.465 221 S N -0.321 115.374 115.700 -0.008 0.000 2.423 221 S HA -0.065 3.462 4.470 -1.572 0.000 0.231 221 S C 1.745 176.304 174.600 -0.067 0.000 1.014 221 S CA 0.374 58.546 58.200 -0.046 0.000 0.965 221 S CB -0.220 62.919 63.200 -0.102 0.000 0.785 221 S HN 0.228 nan 8.310 nan 0.000 0.495 222 F N 1.260 121.173 119.950 -0.062 0.000 2.163 222 F HA -0.062 4.471 4.527 0.010 0.000 0.297 222 F C 2.562 178.409 175.800 0.078 0.000 1.094 222 F CA 1.178 59.168 58.000 -0.017 0.000 1.290 222 F CB -0.290 38.677 39.000 -0.054 0.000 1.017 222 F HN 0.219 nan 8.300 nan 0.000 0.483 223 H N -0.689 118.503 119.070 0.205 0.000 2.352 223 H HA -0.111 3.507 4.556 -1.564 0.000 0.299 223 H C 2.395 177.766 175.328 0.073 0.000 1.097 223 H CA 1.465 57.581 56.048 0.113 0.000 1.311 223 H CB -0.975 28.836 29.762 0.081 0.000 1.377 223 H HN 0.127 nan 8.280 nan 0.000 0.504 224 S N 0.486 116.295 115.700 0.182 0.000 2.383 224 S HA -0.078 3.449 4.470 -1.572 0.000 0.227 224 S C 2.229 176.871 174.600 0.069 0.000 1.026 224 S CA 0.727 58.985 58.200 0.097 0.000 0.981 224 S CB -0.242 62.992 63.200 0.057 0.000 0.818 224 S HN 0.172 nan 8.310 nan 0.000 0.472 225 L N 2.536 123.796 121.223 0.061 0.000 2.109 225 L HA 0.073 3.470 4.340 -1.572 0.000 0.207 225 L C 2.372 179.284 176.870 0.070 0.000 1.086 225 L CA 1.549 56.416 54.840 0.046 0.000 0.760 225 L CB -0.582 41.479 42.059 0.004 0.000 0.910 225 L HN 0.129 nan 8.230 nan 0.000 0.437 226 R N -0.321 120.243 120.500 0.106 0.000 2.091 226 R HA -0.174 3.223 4.340 -1.572 0.000 0.238 226 R C 1.199 177.520 176.300 0.035 0.000 1.136 226 R CA 1.940 58.092 56.100 0.087 0.000 0.959 226 R CB -0.575 29.799 30.300 0.124 0.000 0.856 226 R HN 0.414 nan 8.270 nan 0.000 0.437 227 D N -0.051 120.374 120.400 0.041 0.000 2.349 227 D HA 0.018 3.715 4.640 -1.572 0.000 0.224 227 D C 0.903 177.204 176.300 0.002 0.000 1.029 227 D CA 0.553 54.561 54.000 0.013 0.000 0.879 227 D CB 0.382 41.195 40.800 0.021 0.000 0.906 227 D HN 0.158 nan 8.370 nan 0.000 0.528 228 S N -0.223 115.486 115.700 0.014 0.000 2.556 228 S HA 0.055 3.583 4.470 -1.572 0.000 0.216 228 S C 0.826 175.405 174.600 -0.034 0.000 0.970 228 S CA -0.327 57.887 58.200 0.024 0.000 0.912 228 S CB 0.698 63.937 63.200 0.064 0.000 0.790 228 S HN 0.191 nan 8.310 nan 0.000 0.504 229 V N 0.219 120.069 119.914 -0.107 0.000 2.334 229 V HA 0.521 3.698 4.120 -1.572 0.000 0.281 229 V C -3.195 172.695 176.094 -0.341 0.000 1.016 229 V CA -2.782 59.330 62.300 -0.312 0.000 0.832 229 V CB 1.115 32.839 31.823 -0.166 0.000 0.999 229 V HN -0.159 nan 8.190 nan 0.000 0.439 230 P HA 0.152 nan 4.420 nan 0.000 0.237 230 P C 0.694 177.848 177.300 -0.243 0.000 1.701 230 P CA 1.039 63.949 63.100 -0.316 0.000 0.955 230 P CB -0.122 31.395 31.700 -0.305 0.000 1.937 231 S N -1.624 113.967 115.700 -0.182 0.000 2.079 231 S HA 0.100 3.627 4.470 -1.572 0.000 0.237 231 S C 0.710 175.260 174.600 -0.082 0.000 0.900 231 S CA -0.255 57.873 58.200 -0.119 0.000 1.599 231 S CB -0.670 62.458 63.200 -0.120 0.000 1.167 231 S HN 0.151 nan 8.310 nan 0.000 0.551 232 L N 1.190 122.362 121.223 -0.085 0.000 2.840 232 L HA 0.430 3.827 4.340 -1.572 0.000 0.249 232 L C 0.902 177.747 176.870 -0.041 0.000 1.119 232 L CA -0.073 54.738 54.840 -0.048 0.000 0.930 232 L CB 0.364 42.408 42.059 -0.026 0.000 1.295 232 L HN 0.362 nan 8.230 nan 0.000 0.534 233 Q N 1.295 121.061 119.800 -0.055 0.000 2.269 233 Q HA 0.104 3.501 4.340 -1.572 0.000 0.300 233 Q C 1.037 177.015 176.000 -0.036 0.000 1.070 233 Q CA 1.134 56.912 55.803 -0.041 0.000 0.957 233 Q CB 0.432 29.141 28.738 -0.048 0.000 1.131 233 Q HN 0.381 nan 8.270 nan 0.000 0.377 234 G N 3.095 111.875 108.800 -0.034 0.000 2.160 234 G HA2 -0.215 2.802 3.960 -1.572 0.000 0.251 234 G HA3 -0.215 2.802 3.960 -1.572 0.000 0.251 234 G C -0.423 174.456 174.900 -0.036 0.000 1.008 234 G CA 0.318 45.397 45.100 -0.036 0.000 0.724 234 G HN 0.621 nan 8.290 nan 0.000 0.514 235 E N -0.402 119.778 120.200 -0.034 0.000 2.299 235 E HA 0.363 3.770 4.350 -1.572 0.000 0.265 235 E C -0.114 176.468 176.600 -0.030 0.000 0.911 235 E CA -0.955 55.427 56.400 -0.030 0.000 0.789 235 E CB 1.196 30.881 29.700 -0.026 0.000 1.246 235 E HN 0.318 nan 8.360 nan 0.000 0.427 236 K N 1.039 121.423 120.400 -0.027 0.000 2.187 236 K HA 0.403 3.780 4.320 -1.572 0.000 0.242 236 K C -0.317 176.274 176.600 -0.015 0.000 1.179 236 K CA -0.223 56.049 56.287 -0.026 0.000 1.097 236 K CB 0.411 32.896 32.500 -0.025 0.000 1.634 236 K HN 0.339 nan 8.250 nan 0.000 0.335 237 A N 1.665 124.483 122.820 -0.005 0.000 2.306 237 A HA 0.396 3.774 4.320 -1.572 0.000 0.314 237 A C 0.406 177.989 177.584 -0.002 0.000 1.164 237 A CA -0.679 51.359 52.037 0.003 0.000 0.822 237 A CB 0.696 19.706 19.000 0.017 0.000 1.130 237 A HN 0.593 nan 8.150 nan 0.000 0.496 238 S N 1.849 117.538 115.700 -0.017 0.000 2.624 238 S HA 0.247 3.774 4.470 -1.572 0.000 0.263 238 S C 0.984 175.542 174.600 -0.069 0.000 1.287 238 S CA -0.364 57.806 58.200 -0.051 0.000 0.990 238 S CB 0.568 63.741 63.200 -0.046 0.000 0.950 238 S HN 0.693 nan 8.310 nan 0.000 0.561 239 R N 0.505 120.896 120.500 -0.181 0.000 2.120 239 R HA -0.071 3.326 4.340 -1.572 0.000 0.234 239 R C 2.533 178.823 176.300 -0.017 0.000 1.123 239 R CA 1.268 57.202 56.100 -0.277 0.000 0.975 239 R CB -0.972 28.922 30.300 -0.678 0.000 0.866 239 R HN 0.807 nan 8.270 nan 0.000 0.446 240 A N 1.192 123.999 122.820 -0.021 0.000 1.877 240 A HA -0.219 3.158 4.320 -1.572 0.000 0.216 240 A C 2.052 179.663 177.584 0.046 0.000 1.186 240 A CA 1.212 53.265 52.037 0.026 0.000 0.620 240 A CB -0.397 18.606 19.000 0.006 0.000 0.822 240 A HN 0.300 nan 8.150 nan 0.000 0.443 241 Q N -0.573 119.245 119.800 0.030 0.000 2.124 241 Q HA -0.109 3.288 4.340 -1.572 0.000 0.202 241 Q C 2.002 178.039 176.000 0.062 0.000 0.977 241 Q CA 1.509 57.333 55.803 0.035 0.000 0.850 241 Q CB -0.318 28.430 28.738 0.018 0.000 0.901 241 Q HN 0.759 nan 8.270 nan 0.000 0.429 242 I N 0.332 120.960 120.570 0.095 0.000 2.179 242 I HA -0.301 2.926 4.170 -1.572 0.000 0.242 242 I C 2.092 178.293 176.117 0.141 0.000 1.088 242 I CA 1.078 62.461 61.300 0.139 0.000 1.357 242 I CB -0.260 37.890 38.000 0.250 0.000 1.051 242 I HN 0.221 nan 8.210 nan 0.000 0.409 243 L N 0.177 121.500 121.223 0.166 0.000 2.017 243 L HA -0.235 3.162 4.340 -1.572 0.000 0.208 243 L C 2.233 179.157 176.870 0.089 0.000 1.073 243 L CA 1.340 56.257 54.840 0.129 0.000 0.745 243 L CB -0.813 41.331 42.059 0.142 0.000 0.894 243 L HN 0.266 nan 8.230 nan 0.000 0.432 244 D N 0.164 120.611 120.400 0.077 0.000 2.097 244 D HA -0.158 3.539 4.640 -1.572 0.000 0.195 244 D C 2.214 178.553 176.300 0.064 0.000 0.989 244 D CA 1.212 55.248 54.000 0.060 0.000 0.827 244 D CB -0.060 40.768 40.800 0.046 0.000 0.966 244 D HN 0.053 nan 8.370 nan 0.000 0.456 245 K N 0.819 121.257 120.400 0.063 0.000 2.097 245 K HA 0.078 3.455 4.320 -1.572 0.000 0.205 245 K C 1.893 178.556 176.600 0.106 0.000 1.050 245 K CA 0.925 57.250 56.287 0.064 0.000 0.938 245 K CB -0.555 31.964 32.500 0.032 0.000 0.718 245 K HN 0.068 nan 8.250 nan 0.000 0.442 246 A N 0.105 122.990 122.820 0.108 0.000 1.902 246 A HA -0.158 3.219 4.320 -1.572 0.000 0.217 246 A C 2.215 179.888 177.584 0.149 0.000 1.181 246 A CA 2.196 54.320 52.037 0.146 0.000 0.623 246 A CB -1.080 17.984 19.000 0.107 0.000 0.818 246 A HN 0.310 nan 8.150 nan 0.000 0.443 247 T N -0.266 114.349 114.554 0.103 0.000 2.684 247 T HA -0.186 3.221 4.350 -1.572 0.000 0.267 247 T C 1.932 176.690 174.700 0.096 0.000 1.036 247 T CA 1.527 63.676 62.100 0.081 0.000 1.148 247 T CB -0.285 68.620 68.868 0.061 0.000 0.863 247 T HN 0.652 nan 8.240 nan 0.000 0.436 248 E N 0.109 120.375 120.200 0.110 0.000 2.038 248 E HA -0.201 3.206 4.350 -1.572 0.000 0.195 248 E C 2.103 178.819 176.600 0.194 0.000 1.000 248 E CA 1.288 57.761 56.400 0.122 0.000 0.803 248 E CB -0.382 29.376 29.700 0.096 0.000 0.750 248 E HN 0.557 nan 8.360 nan 0.000 0.448 249 Y N 1.299 121.648 120.300 0.081 0.000 2.165 249 Y HA -0.192 3.410 4.550 -1.579 0.000 0.286 249 Y C 2.300 178.296 175.900 0.160 0.000 1.155 249 Y CA 1.651 59.833 58.100 0.136 0.000 1.164 249 Y CB -0.425 38.091 38.460 0.093 0.000 0.978 249 Y HN 0.049 nan 8.280 nan 0.000 0.513 250 I N -0.191 120.410 120.570 0.053 0.000 2.226 250 I HA -0.364 2.863 4.170 -1.572 0.000 0.245 250 I C 2.374 178.459 176.117 -0.053 0.000 1.100 250 I CA 1.611 62.880 61.300 -0.053 0.000 1.374 250 I CB -0.386 37.619 38.000 0.008 0.000 1.057 250 I HN 0.329 nan 8.210 nan 0.000 0.413 251 Q N -0.461 119.348 119.800 0.016 0.000 2.079 251 Q HA -0.256 3.141 4.340 -1.572 0.000 0.200 251 Q C 2.169 178.179 176.000 0.017 0.000 0.974 251 Q CA 1.815 57.627 55.803 0.015 0.000 0.840 251 Q CB -0.400 28.364 28.738 0.045 0.000 0.898 251 Q HN 0.535 nan 8.270 nan 0.000 0.430 252 Y N 1.260 121.519 120.300 -0.068 0.000 2.114 252 Y HA -0.239 3.366 4.550 -1.575 0.000 0.284 252 Y C 2.113 177.930 175.900 -0.138 0.000 1.143 252 Y CA 1.476 59.532 58.100 -0.074 0.000 1.135 252 Y CB -0.155 38.291 38.460 -0.023 0.000 0.980 252 Y HN 0.013 nan 8.280 nan 0.000 0.499 253 M N 0.298 119.649 119.600 -0.416 0.000 2.213 253 M HA -0.182 3.355 4.480 -1.572 0.000 0.263 253 M C 2.180 178.281 176.300 -0.333 0.000 1.062 253 M CA 1.606 56.599 55.300 -0.512 0.000 1.105 253 M CB -1.094 31.206 32.600 -0.500 0.000 1.385 253 M HN 0.334 nan 8.290 nan 0.000 0.417 254 R N -0.521 119.847 120.500 -0.220 0.000 2.075 254 R HA -0.058 3.339 4.340 -1.572 0.000 0.232 254 R C 2.386 178.610 176.300 -0.128 0.000 1.126 254 R CA 1.055 57.071 56.100 -0.139 0.000 0.963 254 R CB -0.145 30.098 30.300 -0.094 0.000 0.858 254 R HN 0.390 nan 8.270 nan 0.000 0.435 255 R N 0.633 121.039 120.500 -0.156 0.000 2.073 255 R HA -0.141 3.256 4.340 -1.572 0.000 0.234 255 R C 2.327 178.506 176.300 -0.201 0.000 1.134 255 R CA 1.383 57.413 56.100 -0.118 0.000 0.952 255 R CB -0.227 30.014 30.300 -0.098 0.000 0.850 255 R HN 0.141 nan 8.270 nan 0.000 0.433 256 K N 1.114 121.278 120.400 -0.395 0.000 2.026 256 K HA -0.149 3.228 4.320 -1.572 0.000 0.208 256 K C 1.530 177.838 176.600 -0.487 0.000 1.048 256 K CA 1.806 57.777 56.287 -0.527 0.000 0.929 256 K CB -0.114 31.989 32.500 -0.662 0.000 0.713 256 K HN 0.241 nan 8.250 nan 0.000 0.439 257 N N -0.627 117.913 118.700 -0.267 0.000 2.223 257 N HA -0.195 3.602 4.740 -1.572 0.000 0.185 257 N C 1.846 177.319 175.510 -0.062 0.000 1.016 257 N CA 0.924 53.907 53.050 -0.111 0.000 0.863 257 N CB -0.145 38.304 38.487 -0.063 0.000 0.983 257 N HN 0.323 nan 8.380 nan 0.000 0.429 258 H N 0.732 119.716 119.070 -0.143 0.000 2.333 258 H HA 0.040 3.653 4.556 -1.572 0.000 0.302 258 H C 1.869 177.142 175.328 -0.092 0.000 1.075 258 H CA 1.669 57.660 56.048 -0.095 0.000 1.348 258 H CB -0.428 29.280 29.762 -0.091 0.000 1.393 258 H HN -0.084 nan 8.280 nan 0.000 0.509 259 T N -0.188 114.147 114.554 -0.365 0.000 2.720 259 T HA -0.191 3.216 4.350 -1.572 0.000 0.268 259 T C 1.618 176.183 174.700 -0.226 0.000 1.037 259 T CA 1.941 63.825 62.100 -0.360 0.000 1.144 259 T CB -0.453 68.242 68.868 -0.289 0.000 0.864 259 T HN 0.630 nan 8.240 nan 0.000 0.444 260 H N -0.072 118.910 119.070 -0.148 0.000 2.423 260 H HA -0.038 3.575 4.556 -1.572 0.000 0.297 260 H C 2.616 177.880 175.328 -0.107 0.000 1.075 260 H CA 0.952 56.936 56.048 -0.105 0.000 1.342 260 H CB 0.075 29.790 29.762 -0.078 0.000 1.395 260 H HN 0.162 nan 8.280 nan 0.000 0.530 261 Q N 1.268 121.061 119.800 -0.012 0.000 2.084 261 Q HA -0.180 3.217 4.340 -1.572 0.000 0.202 261 Q C 2.053 178.013 176.000 -0.067 0.000 0.978 261 Q CA 1.642 57.426 55.803 -0.031 0.000 0.844 261 Q CB -0.009 28.715 28.738 -0.023 0.000 0.898 261 Q HN 0.553 nan 8.270 nan 0.000 0.426 262 Q N -0.088 119.618 119.800 -0.156 0.000 2.030 262 Q HA -0.177 3.220 4.340 -1.572 0.000 0.204 262 Q C 1.762 177.724 176.000 -0.064 0.000 0.986 262 Q CA 1.467 57.191 55.803 -0.132 0.000 0.843 262 Q CB -0.227 28.384 28.738 -0.211 0.000 0.904 262 Q HN 0.455 nan 8.270 nan 0.000 0.420 263 D N 0.828 121.202 120.400 -0.044 0.000 2.158 263 D HA -0.164 3.533 4.640 -1.572 0.000 0.197 263 D C 1.818 178.109 176.300 -0.015 0.000 0.995 263 D CA 1.063 55.055 54.000 -0.014 0.000 0.846 263 D CB -0.238 40.575 40.800 0.021 0.000 0.941 263 D HN 0.281 nan 8.370 nan 0.000 0.456 264 I N 0.922 121.483 120.570 -0.014 0.000 2.394 264 I HA -0.192 3.035 4.170 -1.572 0.000 0.251 264 I C 1.641 177.749 176.117 -0.015 0.000 1.136 264 I CA 0.940 62.231 61.300 -0.016 0.000 1.425 264 I CB -0.076 37.916 38.000 -0.012 0.000 1.079 264 I HN -0.082 nan 8.210 nan 0.000 0.425 265 D N 0.627 121.017 120.400 -0.017 0.000 2.183 265 D HA -0.123 3.574 4.640 -1.572 0.000 0.205 265 D C 1.628 177.921 176.300 -0.012 0.000 0.962 265 D CA 0.954 54.947 54.000 -0.013 0.000 0.849 265 D CB -0.164 40.629 40.800 -0.012 0.000 0.978 265 D HN 0.261 nan 8.370 nan 0.000 0.488 266 D N 0.536 120.927 120.400 -0.015 0.000 2.117 266 D HA -0.106 3.591 4.640 -1.572 0.000 0.197 266 D C 2.098 178.391 176.300 -0.010 0.000 0.987 266 D CA 0.494 54.486 54.000 -0.013 0.000 0.829 266 D CB -0.076 40.715 40.800 -0.014 0.000 0.961 266 D HN 0.116 nan 8.370 nan 0.000 0.460 267 L N 0.790 122.006 121.223 -0.012 0.000 2.156 267 L HA -0.031 3.366 4.340 -1.572 0.000 0.208 267 L C 2.172 179.036 176.870 -0.010 0.000 1.095 267 L CA 1.262 56.095 54.840 -0.011 0.000 0.770 267 L CB -0.464 41.587 42.059 -0.014 0.000 0.914 267 L HN -0.061 nan 8.230 nan 0.000 0.439 268 K N -0.138 120.256 120.400 -0.010 0.000 2.057 268 K HA -0.169 3.208 4.320 -1.572 0.000 0.206 268 K C 2.183 178.779 176.600 -0.006 0.000 1.050 268 K CA 1.454 57.736 56.287 -0.008 0.000 0.935 268 K CB -0.113 32.383 32.500 -0.007 0.000 0.715 268 K HN 0.369 nan 8.250 nan 0.000 0.439 269 R N 1.111 121.607 120.500 -0.006 0.000 2.075 269 R HA -0.130 3.267 4.340 -1.572 0.000 0.232 269 R C 1.991 178.288 176.300 -0.005 0.000 1.126 269 R CA 1.414 57.511 56.100 -0.005 0.000 0.963 269 R CB -0.492 29.806 30.300 -0.004 0.000 0.858 269 R HN 0.165 nan 8.270 nan 0.000 0.435 270 Q N 0.422 120.219 119.800 -0.005 0.000 2.124 270 Q HA -0.097 3.300 4.340 -1.572 0.000 0.202 270 Q C 1.526 177.523 176.000 -0.005 0.000 0.977 270 Q CA 1.606 57.406 55.803 -0.005 0.000 0.850 270 Q CB -0.106 28.629 28.738 -0.006 0.000 0.901 270 Q HN 0.445 nan 8.270 nan 0.000 0.429 271 N N 0.639 119.336 118.700 -0.006 0.000 2.173 271 N HA -0.054 3.744 4.740 -1.572 0.000 0.184 271 N C 1.593 177.101 175.510 -0.005 0.000 1.025 271 N CA 1.309 54.356 53.050 -0.006 0.000 0.852 271 N CB -0.444 38.039 38.487 -0.007 0.000 0.998 271 N HN 0.214 nan 8.380 nan 0.000 0.427 272 A N 0.707 123.524 122.820 -0.004 0.000 2.024 272 A HA -0.043 3.334 4.320 -1.572 0.000 0.220 272 A C 2.065 179.647 177.584 -0.003 0.000 1.164 272 A CA 0.933 52.968 52.037 -0.004 0.000 0.643 272 A CB -0.639 18.359 19.000 -0.003 0.000 0.806 272 A HN 0.250 nan 8.150 nan 0.000 0.451 273 L N -1.427 119.794 121.223 -0.003 0.000 2.492 273 L HA 0.011 3.409 4.340 -1.572 0.000 0.223 273 L C 1.921 178.789 176.870 -0.003 0.000 1.132 273 L CA 0.038 54.876 54.840 -0.003 0.000 0.850 273 L CB -0.108 41.950 42.059 -0.003 0.000 0.966 273 L HN 0.275 nan 8.230 nan 0.000 0.454 274 L N -0.860 120.361 121.223 -0.003 0.000 2.298 274 L HA -0.001 3.396 4.340 -1.572 0.000 0.209 274 L C 2.468 179.337 176.870 -0.003 0.000 1.084 274 L CA 1.173 56.011 54.840 -0.003 0.000 0.816 274 L CB -0.424 41.633 42.059 -0.003 0.000 0.967 274 L HN 0.080 nan 8.230 nan 0.000 0.460 275 E N -0.271 119.928 120.200 -0.003 0.000 2.153 275 E HA -0.228 3.179 4.350 -1.572 0.000 0.194 275 E C 2.016 178.614 176.600 -0.002 0.000 0.988 275 E CA 0.865 57.264 56.400 -0.003 0.000 0.811 275 E CB 0.011 29.710 29.700 -0.003 0.000 0.746 275 E HN 0.593 nan 8.360 nan 0.000 0.466 276 Q N 0.387 120.186 119.800 -0.002 0.000 1.990 276 Q HA -0.131 3.266 4.340 -1.572 0.000 0.200 276 Q C 2.221 178.220 176.000 -0.002 0.000 0.980 276 Q CA 1.098 56.900 55.803 -0.002 0.000 0.832 276 Q CB -0.092 28.645 28.738 -0.002 0.000 0.897 276 Q HN 0.349 nan 8.270 nan 0.000 0.427 277 Q N -0.183 119.616 119.800 -0.002 0.000 2.297 277 Q HA -0.095 3.302 4.340 -1.572 0.000 0.208 277 Q C 0.635 176.634 176.000 -0.002 0.000 0.981 277 Q CA 0.539 56.341 55.803 -0.002 0.000 0.876 277 Q CB 0.094 28.831 28.738 -0.002 0.000 0.921 277 Q HN 0.124 nan 8.270 nan 0.000 0.446 278 V N 0.000 119.913 119.914 -0.002 0.000 2.409 278 V HA 0.000 3.177 4.120 -1.572 0.000 0.244 278 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 278 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 278 V HN 0.000 nan 8.190 nan 0.000 0.556