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_B DATA FIRST_RESID 202 DATA SEQUENCE QTEREKKKKI LAERRKVLAI DHLNEDQLRE KAKELWQTIY NLEAEKFDLQ DATA SEQUENCE EKFKQQKYEI NVLRNRINDN 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 202 Q HA 0.000 nan 4.340 nan 0.000 0.000 202 Q C 0.000 175.999 176.000 -0.001 0.000 0.000 202 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 202 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 203 T N -0.463 114.090 114.554 -0.001 0.000 2.903 203 T HA 0.082 4.432 4.350 0.000 0.000 0.314 203 T C 0.924 175.623 174.700 -0.002 0.000 1.078 203 T CA -0.166 61.933 62.100 -0.002 0.000 1.114 203 T CB 0.690 69.557 68.868 -0.002 0.000 0.987 203 T HN 0.589 nan 8.240 nan 0.000 0.548 204 E N 0.835 121.034 120.200 -0.002 0.000 2.209 204 E HA -0.163 4.187 4.350 0.000 0.000 0.196 204 E C 2.084 178.683 176.600 -0.002 0.000 0.993 204 E CA 0.957 57.356 56.400 -0.002 0.000 0.819 204 E CB -0.278 29.421 29.700 -0.002 0.000 0.745 204 E HN 0.775 nan 8.360 nan 0.000 0.477 205 R N 0.916 121.415 120.500 -0.002 0.000 2.115 205 R HA -0.087 4.253 4.340 0.000 0.000 0.226 205 R C 1.790 178.089 176.300 -0.003 0.000 1.100 205 R CA 1.116 57.215 56.100 -0.002 0.000 0.980 205 R CB 0.151 30.450 30.300 -0.002 0.000 0.875 205 R HN 0.160 nan 8.270 nan 0.000 0.445 206 E N 0.525 120.723 120.200 -0.002 0.000 2.076 206 E HA -0.171 4.179 4.350 0.000 0.000 0.190 206 E C 1.892 178.490 176.600 -0.002 0.000 0.979 206 E CA 1.400 57.798 56.400 -0.002 0.000 0.807 206 E CB 0.110 29.808 29.700 -0.002 0.000 0.761 206 E HN 0.425 nan 8.360 nan 0.000 0.454 207 K N 1.752 122.151 120.400 -0.002 0.000 2.063 207 K HA -0.203 4.117 4.320 0.000 0.000 0.208 207 K C 2.074 178.673 176.600 -0.003 0.000 1.048 207 K CA 1.682 57.967 56.287 -0.002 0.000 0.928 207 K CB -0.189 32.310 32.500 -0.002 0.000 0.713 207 K HN -0.104 nan 8.250 nan 0.000 0.442 208 K N 1.494 121.893 120.400 -0.003 0.000 2.147 208 K HA -0.183 4.137 4.320 0.000 0.000 0.205 208 K C 2.210 178.808 176.600 -0.004 0.000 1.049 208 K CA 1.570 57.855 56.287 -0.003 0.000 0.936 208 K CB -0.007 32.491 32.500 -0.003 0.000 0.722 208 K HN 0.265 nan 8.250 nan 0.000 0.446 209 K N 0.982 121.380 120.400 -0.003 0.000 2.031 209 K HA -0.163 4.157 4.320 0.000 0.000 0.205 209 K C 2.141 178.739 176.600 -0.004 0.000 1.049 209 K CA 1.400 57.685 56.287 -0.004 0.000 0.939 209 K CB -0.048 32.450 32.500 -0.004 0.000 0.717 209 K HN 0.037 nan 8.250 nan 0.000 0.438 210 K N 0.640 121.038 120.400 -0.003 0.000 2.001 210 K HA -0.175 4.145 4.320 0.000 0.000 0.214 210 K C 2.097 178.695 176.600 -0.003 0.000 1.050 210 K CA 1.787 58.073 56.287 -0.003 0.000 0.934 210 K CB -0.129 32.369 32.500 -0.002 0.000 0.718 210 K HN 0.089 nan 8.250 nan 0.000 0.443 211 I N 1.700 122.268 120.570 -0.004 0.000 2.091 211 I HA -0.318 3.852 4.170 0.000 0.000 0.239 211 I C 2.368 178.481 176.117 -0.006 0.000 1.061 211 I CA 1.564 62.862 61.300 -0.005 0.000 1.317 211 I CB -1.183 36.814 38.000 -0.005 0.000 1.031 211 I HN 0.329 nan 8.210 nan 0.000 0.401 212 L N 0.364 121.583 121.223 -0.006 0.000 2.349 212 L HA -0.181 4.159 4.340 0.000 0.000 0.220 212 L C 2.565 179.430 176.870 -0.007 0.000 1.130 212 L CA 0.971 55.806 54.840 -0.007 0.000 0.791 212 L CB -0.604 41.451 42.059 -0.006 0.000 0.918 212 L HN 0.250 nan 8.230 nan 0.000 0.444 213 A N -0.438 122.379 122.820 -0.005 0.000 1.984 213 A HA -0.131 4.189 4.320 0.000 0.000 0.214 213 A C 2.193 179.775 177.584 -0.004 0.000 1.173 213 A CA 0.955 52.989 52.037 -0.004 0.000 0.673 213 A CB -0.132 18.866 19.000 -0.003 0.000 0.830 213 A HN 0.293 nan 8.150 nan 0.000 0.453 214 E N 0.559 120.756 120.200 -0.005 0.000 2.072 214 E HA -0.116 4.234 4.350 0.000 0.000 0.190 214 E C 2.062 178.656 176.600 -0.009 0.000 0.982 214 E CA 1.050 57.447 56.400 -0.005 0.000 0.803 214 E CB -0.251 29.447 29.700 -0.004 0.000 0.755 214 E HN 0.346 nan 8.360 nan 0.000 0.453 215 R N 0.280 120.773 120.500 -0.012 0.000 2.152 215 R HA -0.020 4.320 4.340 0.000 0.000 0.232 215 R C 2.380 178.667 176.300 -0.022 0.000 1.117 215 R CA 1.012 57.102 56.100 -0.018 0.000 0.981 215 R CB -0.361 29.929 30.300 -0.017 0.000 0.870 215 R HN 0.236 nan 8.270 nan 0.000 0.451 216 R N 0.507 120.998 120.500 -0.015 0.000 2.090 216 R HA -0.031 4.309 4.340 0.000 0.000 0.228 216 R C 2.187 178.479 176.300 -0.014 0.000 1.110 216 R CA 1.037 57.128 56.100 -0.015 0.000 0.973 216 R CB -0.000 30.295 30.300 -0.007 0.000 0.869 216 R HN 0.174 nan 8.270 nan 0.000 0.440 217 K N 0.118 120.514 120.400 -0.008 0.000 2.002 217 K HA -0.092 4.228 4.320 0.000 0.000 0.209 217 K C 2.051 178.645 176.600 -0.010 0.000 1.048 217 K CA 1.313 57.599 56.287 -0.002 0.000 0.930 217 K CB -0.176 32.326 32.500 0.003 0.000 0.714 217 K HN -0.031 nan 8.250 nan 0.000 0.438 218 V N 2.029 121.931 119.914 -0.020 0.000 2.392 218 V HA -0.238 3.882 4.120 0.000 0.000 0.249 218 V C 2.149 178.195 176.094 -0.079 0.000 1.059 218 V CA 1.607 63.886 62.300 -0.035 0.000 1.051 218 V CB -0.377 31.427 31.823 -0.032 0.000 0.658 218 V HN 0.310 nan 8.190 nan 0.000 0.455 219 L N -0.539 120.631 121.223 -0.087 0.000 2.291 219 L HA -0.041 4.299 4.340 0.000 0.000 0.214 219 L C 2.462 179.220 176.870 -0.186 0.000 1.120 219 L CA 1.227 55.977 54.840 -0.150 0.000 0.799 219 L CB -0.553 41.449 42.059 -0.096 0.000 0.925 219 L HN 0.379 nan 8.230 nan 0.000 0.446 220 A N -0.465 122.311 122.820 -0.074 0.000 1.997 220 A HA 0.114 4.434 4.320 0.000 0.000 0.212 220 A C 2.032 179.669 177.584 0.087 0.000 1.178 220 A CA 0.560 52.603 52.037 0.010 0.000 0.698 220 A CB 0.028 19.044 19.000 0.027 0.000 0.842 220 A HN 0.279 nan 8.150 nan 0.000 0.458 221 I N -1.132 119.470 120.570 0.054 0.000 2.899 221 I HA -0.001 4.169 4.170 0.000 0.000 0.257 221 I C 1.406 177.610 176.117 0.145 0.000 1.115 221 I CA 0.418 61.780 61.300 0.104 0.000 1.451 221 I CB -0.196 37.839 38.000 0.058 0.000 1.251 221 I HN 0.041 nan 8.210 nan 0.000 0.456 222 D N 1.070 121.510 120.400 0.067 0.000 2.191 222 D HA -0.261 4.379 4.640 0.000 0.000 0.195 222 D C 1.831 178.219 176.300 0.145 0.000 1.003 222 D CA 1.881 55.922 54.000 0.069 0.000 0.867 222 D CB -0.442 40.362 40.800 0.008 0.000 0.926 222 D HN 0.651 nan 8.370 nan 0.000 0.450 223 H N -1.284 117.789 119.070 0.006 0.000 2.535 223 H HA 0.187 4.743 4.556 0.000 0.000 0.273 223 H C 0.866 176.197 175.328 0.005 0.000 0.983 223 H CA -0.461 55.590 56.048 0.005 0.000 1.238 223 H CB -0.103 29.662 29.762 0.005 0.000 1.412 223 H HN 0.060 nan 8.280 nan 0.000 0.562 224 L N 3.014 124.311 121.223 0.124 0.000 2.483 224 L HA 0.002 4.342 4.340 0.000 0.000 0.275 224 L C 0.326 177.192 176.870 -0.006 0.000 1.220 224 L CA -0.325 54.489 54.840 -0.044 0.000 0.833 224 L CB 0.192 42.255 42.059 0.005 0.000 1.102 224 L HN 0.493 nan 8.230 nan 0.000 0.490 225 N N -0.338 118.344 118.700 -0.031 0.000 2.448 225 N HA 0.056 4.797 4.740 0.000 0.000 0.274 225 N C 0.436 175.941 175.510 -0.007 0.000 1.239 225 N CA -0.773 52.269 53.050 -0.014 0.000 0.982 225 N CB 0.434 38.908 38.487 -0.022 0.000 1.199 225 N HN 0.616 nan 8.380 nan 0.000 0.576 226 E N -1.149 119.048 120.200 -0.004 0.000 2.267 226 E HA -0.239 4.111 4.350 0.000 0.000 0.197 226 E C 0.217 176.812 176.600 -0.008 0.000 0.998 226 E CA 1.436 57.834 56.400 -0.003 0.000 0.830 226 E CB -0.054 29.644 29.700 -0.003 0.000 0.751 226 E HN 0.558 nan 8.360 nan 0.000 0.491 227 D N -0.115 120.277 120.400 -0.013 0.000 2.201 227 D HA -0.076 4.564 4.640 0.000 0.000 0.209 227 D C 1.834 178.124 176.300 -0.017 0.000 0.961 227 D CA 0.625 54.616 54.000 -0.016 0.000 0.861 227 D CB -0.071 40.718 40.800 -0.018 0.000 0.997 227 D HN 0.319 nan 8.370 nan 0.000 0.486 228 Q N 0.464 120.250 119.800 -0.023 0.000 2.224 228 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 228 Q C 2.072 178.066 176.000 -0.010 0.000 0.970 228 Q CA 0.417 56.203 55.803 -0.027 0.000 0.865 228 Q CB 0.078 28.782 28.738 -0.057 0.000 0.922 228 Q HN 0.115 nan 8.270 nan 0.000 0.445 229 L N 1.112 122.333 121.223 -0.003 0.000 1.943 229 L HA -0.213 4.127 4.340 0.000 0.000 0.215 229 L C 2.139 179.016 176.870 0.012 0.000 1.074 229 L CA 1.860 56.707 54.840 0.012 0.000 0.759 229 L CB -0.441 41.626 42.059 0.012 0.000 0.888 229 L HN 0.043 nan 8.230 nan 0.000 0.433 230 R N -0.608 119.893 120.500 0.002 0.000 2.119 230 R HA -0.259 4.081 4.340 0.000 0.000 0.246 230 R C 2.241 178.541 176.300 0.001 0.000 1.146 230 R CA 1.906 58.004 56.100 -0.003 0.000 0.962 230 R CB -0.519 29.772 30.300 -0.015 0.000 0.863 230 R HN 0.562 nan 8.270 nan 0.000 0.442 231 E N 0.664 120.864 120.200 0.001 0.000 2.208 231 E HA -0.200 4.150 4.350 0.000 0.000 0.193 231 E C 1.816 178.432 176.600 0.027 0.000 0.988 231 E CA 0.936 57.340 56.400 0.007 0.000 0.828 231 E CB 0.191 29.891 29.700 0.000 0.000 0.763 231 E HN -0.005 nan 8.360 nan 0.000 0.478 232 K N 0.792 121.210 120.400 0.030 0.000 2.025 232 K HA -0.040 4.280 4.320 0.000 0.000 0.207 232 K C 1.794 178.433 176.600 0.066 0.000 1.049 232 K CA 1.437 57.752 56.287 0.047 0.000 0.933 232 K CB -0.509 32.019 32.500 0.048 0.000 0.714 232 K HN 0.134 nan 8.250 nan 0.000 0.438 233 A N 1.078 123.935 122.820 0.061 0.000 1.917 233 A HA -0.235 4.085 4.320 0.000 0.000 0.219 233 A C 1.983 179.644 177.584 0.128 0.000 1.182 233 A CA 2.087 54.175 52.037 0.084 0.000 0.633 233 A CB -0.511 18.521 19.000 0.054 0.000 0.819 233 A HN 0.397 nan 8.150 nan 0.000 0.448 234 K N -0.777 119.676 120.400 0.088 0.000 2.057 234 K HA -0.166 4.154 4.320 0.000 0.000 0.207 234 K C 2.180 178.890 176.600 0.183 0.000 1.049 234 K CA 1.437 57.791 56.287 0.112 0.000 0.931 234 K CB -0.166 32.353 32.500 0.032 0.000 0.714 234 K HN 0.705 nan 8.250 nan 0.000 0.440 235 E N 1.259 121.531 120.200 0.120 0.000 2.038 235 E HA -0.202 4.148 4.350 0.000 0.000 0.195 235 E C 2.052 178.725 176.600 0.122 0.000 1.000 235 E CA 1.057 57.522 56.400 0.108 0.000 0.803 235 E CB -0.014 29.728 29.700 0.071 0.000 0.750 235 E HN 0.196 nan 8.360 nan 0.000 0.448 236 L N -0.325 120.970 121.223 0.120 0.000 2.042 236 L HA -0.193 4.147 4.340 0.000 0.000 0.210 236 L C 2.432 179.374 176.870 0.120 0.000 1.076 236 L CA 1.525 56.424 54.840 0.099 0.000 0.749 236 L CB -0.651 41.464 42.059 0.093 0.000 0.893 236 L HN 0.399 nan 8.230 nan 0.000 0.432 237 W N 1.234 122.552 121.300 0.030 0.000 2.317 237 W HA -0.331 4.330 4.660 0.000 0.000 0.318 237 W C 2.861 179.421 176.519 0.069 0.000 1.227 237 W CA 2.147 59.517 57.345 0.042 0.000 1.269 237 W CB -0.269 29.205 29.460 0.023 0.000 1.155 237 W HN 0.128 nan 8.180 nan 0.000 0.484 238 Q N -0.107 119.843 119.800 0.249 0.000 2.045 238 Q HA -0.204 4.137 4.340 0.000 0.000 0.206 238 Q C 2.125 178.107 176.000 -0.029 0.000 0.991 238 Q CA 3.277 59.133 55.803 0.088 0.000 0.851 238 Q CB -1.045 27.799 28.738 0.176 0.000 0.911 238 Q HN 0.245 nan 8.270 nan 0.000 0.418 239 T N 0.915 115.470 114.554 0.001 0.000 2.665 239 T HA -0.171 4.179 4.350 0.000 0.000 0.268 239 T C 1.744 176.401 174.700 -0.073 0.000 1.035 239 T CA 1.625 63.716 62.100 -0.016 0.000 1.151 239 T CB -0.343 68.526 68.868 0.001 0.000 0.862 239 T HN 0.285 nan 8.240 nan 0.000 0.438 240 I N -0.296 120.192 120.570 -0.136 0.000 2.099 240 I HA -0.215 3.955 4.170 0.000 0.000 0.239 240 I C 2.227 178.193 176.117 -0.251 0.000 1.066 240 I CA 1.730 62.916 61.300 -0.190 0.000 1.324 240 I CB -0.499 37.357 38.000 -0.241 0.000 1.037 240 I HN 0.233 nan 8.210 nan 0.000 0.401 241 Y N 2.643 122.615 120.300 -0.546 0.000 2.069 241 Y HA -0.381 4.170 4.550 0.000 0.000 0.278 241 Y C 2.505 178.243 175.900 -0.270 0.000 1.175 241 Y CA 2.163 59.944 58.100 -0.532 0.000 1.134 241 Y CB -0.495 37.474 38.460 -0.819 0.000 0.965 241 Y HN 0.248 nan 8.280 nan 0.000 0.498 242 N N 0.303 119.001 118.700 -0.003 0.000 2.166 242 N HA -0.183 4.557 4.740 0.000 0.000 0.186 242 N C 1.989 177.442 175.510 -0.095 0.000 1.019 242 N CA 1.712 54.755 53.050 -0.013 0.000 0.856 242 N CB -0.560 37.959 38.487 0.053 0.000 0.993 242 N HN 0.434 nan 8.380 nan 0.000 0.426 243 L N 0.868 122.031 121.223 -0.099 0.000 2.056 243 L HA -0.121 4.219 4.340 0.000 0.000 0.207 243 L C 2.346 179.148 176.870 -0.113 0.000 1.078 243 L CA 1.018 55.806 54.840 -0.086 0.000 0.749 243 L CB -0.289 41.726 42.059 -0.074 0.000 0.901 243 L HN 0.060 nan 8.230 nan 0.000 0.433 244 E N 0.260 120.353 120.200 -0.178 0.000 2.204 244 E HA -0.171 4.180 4.350 0.000 0.000 0.195 244 E C 2.018 178.505 176.600 -0.189 0.000 0.990 244 E CA 1.238 57.524 56.400 -0.190 0.000 0.821 244 E CB 0.030 29.566 29.700 -0.272 0.000 0.750 244 E HN 0.406 nan 8.360 nan 0.000 0.477 245 A N 0.318 122.983 122.820 -0.258 0.000 1.935 245 A HA -0.070 4.250 4.320 0.000 0.000 0.214 245 A C 1.942 179.504 177.584 -0.037 0.000 1.178 245 A CA 1.075 52.989 52.037 -0.205 0.000 0.640 245 A CB -0.291 18.538 19.000 -0.285 0.000 0.825 245 A HN 0.229 nan 8.150 nan 0.000 0.447 246 E N -0.103 120.072 120.200 -0.041 0.000 2.106 246 E HA -0.181 4.169 4.350 0.000 0.000 0.192 246 E C 1.969 178.575 176.600 0.011 0.000 0.984 246 E CA 1.028 57.425 56.400 -0.004 0.000 0.806 246 E CB -0.125 29.566 29.700 -0.015 0.000 0.750 246 E HN 0.561 nan 8.360 nan 0.000 0.458 247 K N 0.589 120.987 120.400 -0.004 0.000 2.026 247 K HA -0.178 4.142 4.320 0.000 0.000 0.208 247 K C 2.027 178.644 176.600 0.028 0.000 1.048 247 K CA 1.097 57.381 56.287 -0.006 0.000 0.929 247 K CB -0.213 32.274 32.500 -0.023 0.000 0.713 247 K HN 0.061 nan 8.250 nan 0.000 0.439 248 F N 2.137 122.039 119.950 -0.081 0.000 2.216 248 F HA -0.191 4.336 4.527 0.000 0.000 0.300 248 F C 1.553 177.332 175.800 -0.036 0.000 1.085 248 F CA 1.570 59.533 58.000 -0.062 0.000 1.326 248 F CB 0.005 38.956 39.000 -0.082 0.000 1.027 248 F HN 0.106 nan 8.300 nan 0.000 0.497 249 D N 0.253 120.737 120.400 0.139 0.000 2.162 249 D HA -0.077 4.563 4.640 0.000 0.000 0.203 249 D C 2.397 178.686 176.300 -0.019 0.000 0.967 249 D CA 1.037 55.077 54.000 0.066 0.000 0.840 249 D CB -0.336 40.519 40.800 0.092 0.000 0.972 249 D HN 0.322 nan 8.370 nan 0.000 0.482 250 L N 0.449 121.663 121.223 -0.015 0.000 2.141 250 L HA -0.141 4.199 4.340 0.000 0.000 0.209 250 L C 2.381 179.236 176.870 -0.024 0.000 1.094 250 L CA 0.966 55.798 54.840 -0.012 0.000 0.763 250 L CB -0.148 41.898 42.059 -0.021 0.000 0.908 250 L HN 0.005 nan 8.230 nan 0.000 0.437 251 Q N -0.633 119.107 119.800 -0.101 0.000 2.083 251 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 251 Q C 2.109 178.053 176.000 -0.093 0.000 0.969 251 Q CA 0.979 56.712 55.803 -0.116 0.000 0.838 251 Q CB 0.062 28.676 28.738 -0.207 0.000 0.900 251 Q HN 0.366 nan 8.270 nan 0.000 0.436 252 E N 0.987 121.048 120.200 -0.232 0.000 2.110 252 E HA -0.186 4.164 4.350 0.000 0.000 0.193 252 E C 1.732 178.295 176.600 -0.062 0.000 0.988 252 E CA 1.020 57.300 56.400 -0.199 0.000 0.804 252 E CB -0.045 29.494 29.700 -0.268 0.000 0.745 252 E HN 0.232 nan 8.360 nan 0.000 0.458 253 K N -0.013 120.377 120.400 -0.017 0.000 2.155 253 K HA -0.096 4.225 4.320 0.000 0.000 0.203 253 K C 2.038 178.673 176.600 0.058 0.000 1.052 253 K CA 0.551 56.850 56.287 0.019 0.000 0.948 253 K CB -0.211 32.308 32.500 0.031 0.000 0.728 253 K HN 0.025 nan 8.250 nan 0.000 0.448 254 F N 1.736 121.650 119.950 -0.060 0.000 2.134 254 F HA -0.165 4.362 4.527 0.000 0.000 0.299 254 F C 1.692 177.473 175.800 -0.032 0.000 1.097 254 F CA 1.530 59.504 58.000 -0.043 0.000 1.264 254 F CB 0.146 39.115 39.000 -0.052 0.000 1.001 254 F HN -0.066 nan 8.300 nan 0.000 0.479 255 K N -0.134 120.270 120.400 0.007 0.000 2.026 255 K HA -0.254 4.066 4.320 0.000 0.000 0.208 255 K C 2.136 178.678 176.600 -0.097 0.000 1.048 255 K CA 1.749 57.990 56.287 -0.077 0.000 0.929 255 K CB -0.505 31.981 32.500 -0.023 0.000 0.713 255 K HN 0.394 nan 8.250 nan 0.000 0.439 256 Q N 1.374 121.138 119.800 -0.060 0.000 2.096 256 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 256 Q C 2.085 178.080 176.000 -0.008 0.000 0.982 256 Q CA 1.568 57.357 55.803 -0.023 0.000 0.850 256 Q CB 0.103 28.830 28.738 -0.018 0.000 0.901 256 Q HN 0.330 nan 8.270 nan 0.000 0.422 257 Q N -0.099 119.654 119.800 -0.077 0.000 2.170 257 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 257 Q C 1.948 177.858 176.000 -0.150 0.000 0.976 257 Q CA 1.264 57.006 55.803 -0.102 0.000 0.858 257 Q CB 0.042 28.701 28.738 -0.132 0.000 0.907 257 Q HN 0.270 nan 8.270 nan 0.000 0.433 258 K N -0.291 119.966 120.400 -0.238 0.000 2.097 258 K HA -0.188 4.132 4.320 0.000 0.000 0.206 258 K C 1.865 178.427 176.600 -0.063 0.000 1.049 258 K CA 1.196 57.349 56.287 -0.223 0.000 0.933 258 K CB -0.111 32.215 32.500 -0.290 0.000 0.717 258 K HN 0.239 nan 8.250 nan 0.000 0.442 259 Y N 1.724 121.944 120.300 -0.133 0.000 2.337 259 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 259 Y C 1.764 177.620 175.900 -0.074 0.000 1.123 259 Y CA 1.286 59.334 58.100 -0.088 0.000 1.201 259 Y CB 0.206 38.624 38.460 -0.071 0.000 1.011 259 Y HN 0.042 nan 8.280 nan 0.000 0.545 260 E N 0.075 120.265 120.200 -0.016 0.000 2.152 260 E HA -0.134 4.216 4.350 0.000 0.000 0.192 260 E C 2.100 178.619 176.600 -0.135 0.000 0.983 260 E CA 1.248 57.594 56.400 -0.091 0.000 0.818 260 E CB -0.082 29.611 29.700 -0.012 0.000 0.758 260 E HN 0.527 nan 8.360 nan 0.000 0.467 261 I N 1.108 121.608 120.570 -0.118 0.000 2.439 261 I HA -0.205 3.965 4.170 0.000 0.000 0.251 261 I C 2.222 178.262 176.117 -0.128 0.000 1.139 261 I CA 0.646 61.880 61.300 -0.109 0.000 1.438 261 I CB -0.139 37.799 38.000 -0.104 0.000 1.085 261 I HN 0.127 nan 8.210 nan 0.000 0.427 262 N N 0.921 119.523 118.700 -0.164 0.000 2.135 262 N HA -0.134 4.606 4.740 0.000 0.000 0.186 262 N C 1.775 177.154 175.510 -0.219 0.000 1.027 262 N CA 1.268 54.215 53.050 -0.172 0.000 0.849 262 N CB -0.152 38.235 38.487 -0.167 0.000 1.002 262 N HN 0.013 nan 8.380 nan 0.000 0.425 263 V N 0.946 120.655 119.914 -0.342 0.000 2.332 263 V HA -0.185 3.935 4.120 0.000 0.000 0.248 263 V C 2.276 178.265 176.094 -0.176 0.000 1.055 263 V CA 1.301 63.415 62.300 -0.309 0.000 1.038 263 V CB -0.553 31.031 31.823 -0.399 0.000 0.651 263 V HN 0.369 nan 8.190 nan 0.000 0.450 264 L N -0.647 120.487 121.223 -0.147 0.000 2.265 264 L HA -0.132 4.209 4.340 0.000 0.000 0.215 264 L C 2.787 179.608 176.870 -0.082 0.000 1.117 264 L CA 1.120 55.903 54.840 -0.096 0.000 0.782 264 L CB -0.482 41.529 42.059 -0.079 0.000 0.914 264 L HN 0.307 nan 8.230 nan 0.000 0.441 265 R N -0.043 120.402 120.500 -0.092 0.000 2.062 265 R HA -0.093 4.247 4.340 0.000 0.000 0.231 265 R C 1.966 178.228 176.300 -0.063 0.000 1.136 265 R CA 1.327 57.385 56.100 -0.071 0.000 0.948 265 R CB -0.847 29.410 30.300 -0.072 0.000 0.845 265 R HN 0.440 nan 8.270 nan 0.000 0.430 266 N N 1.405 120.060 118.700 -0.075 0.000 2.007 266 N HA -0.173 4.567 4.740 0.000 0.000 0.197 266 N C 1.835 177.313 175.510 -0.053 0.000 1.050 266 N CA 1.338 54.351 53.050 -0.062 0.000 0.856 266 N CB -0.654 37.789 38.487 -0.073 0.000 1.050 266 N HN 0.161 nan 8.380 nan 0.000 0.423 267 R N 0.454 120.918 120.500 -0.060 0.000 2.178 267 R HA -0.092 4.248 4.340 0.000 0.000 0.257 267 R C 2.119 178.396 176.300 -0.038 0.000 1.163 267 R CA 1.266 57.337 56.100 -0.048 0.000 0.981 267 R CB -0.396 29.873 30.300 -0.052 0.000 0.878 267 R HN 0.348 nan 8.270 nan 0.000 0.454 268 I N -0.270 120.276 120.570 -0.040 0.000 2.716 268 I HA -0.145 4.025 4.170 0.000 0.000 0.259 268 I C 1.617 177.717 176.117 -0.028 0.000 1.172 268 I CA 0.713 61.994 61.300 -0.032 0.000 1.478 268 I CB -0.345 37.636 38.000 -0.032 0.000 1.104 268 I HN 0.286 nan 8.210 nan 0.000 0.439 269 N N 1.370 120.052 118.700 -0.031 0.000 2.022 269 N HA -0.157 4.583 4.740 0.000 0.000 0.195 269 N C 0.290 175.786 175.510 -0.022 0.000 1.063 269 N CA 1.218 54.252 53.050 -0.026 0.000 0.851 269 N CB -0.047 38.423 38.487 -0.028 0.000 1.050 269 N HN 0.204 nan 8.380 nan 0.000 0.425 270 D N 1.133 121.518 120.400 -0.024 0.000 2.801 270 D HA 0.085 4.726 4.640 0.000 0.000 0.249 270 D C -0.415 175.874 176.300 -0.018 0.000 1.273 270 D CA 0.750 54.737 54.000 -0.020 0.000 0.953 270 D CB -0.673 40.114 40.800 -0.022 0.000 1.134 270 D HN 0.217 nan 8.370 nan 0.000 0.449 271 N N 0.000 118.689 118.700 -0.018 0.000 1.763 271 N HA 0.000 4.740 4.740 0.000 0.000 0.220 271 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 271 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667