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 1g8q_1_B DATA FIRST_RESID 213 DATA SEQUENCE FVNKDQIAKD VKQFYDQALQ QAVVDXXXXN AKAVVKTFHE TLDccGSSTL DATA SEQUENCE TALTTSVLKN NLcPSGSNII SNLFKEDcHQ KIDDLFSGKH 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 213 F HA 0.000 nan 4.527 nan 0.000 0.279 213 F C 0.000 175.797 175.800 -0.005 0.000 0.967 213 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 213 F CB 0.000 39.001 39.000 0.002 0.000 1.145 214 V N 2.233 122.262 119.914 0.191 0.000 2.637 214 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 214 V C -0.161 175.973 176.094 0.066 0.000 1.046 214 V CA -0.192 62.162 62.300 0.089 0.000 1.066 214 V CB 1.248 33.108 31.823 0.062 0.000 0.968 214 V HN 0.655 nan 8.190 nan 0.000 0.483 215 N N 3.459 122.166 118.700 0.013 0.000 2.473 215 N HA 0.227 4.967 4.740 -0.000 0.000 0.291 215 N C 1.025 176.500 175.510 -0.059 0.000 1.083 215 N CA -0.617 52.420 53.050 -0.021 0.000 0.951 215 N CB 1.077 39.553 38.487 -0.018 0.000 1.164 215 N HN 0.653 nan 8.380 nan 0.000 0.480 216 K N 2.523 122.895 120.400 -0.047 0.000 2.020 216 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 216 K C 0.117 176.650 176.600 -0.113 0.000 1.050 216 K CA 1.868 58.127 56.287 -0.047 0.000 0.929 216 K CB -0.149 32.364 32.500 0.021 0.000 0.714 216 K HN 0.661 nan 8.250 nan 0.000 0.443 217 D N 0.262 120.618 120.400 -0.074 0.000 2.149 217 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 217 D C 2.114 178.349 176.300 -0.108 0.000 0.972 217 D CA 0.965 54.921 54.000 -0.074 0.000 0.835 217 D CB -0.075 40.700 40.800 -0.041 0.000 0.966 217 D HN 0.314 nan 8.370 nan 0.000 0.476 218 Q N 0.821 120.559 119.800 -0.104 0.000 2.020 218 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 218 Q C 2.054 177.952 176.000 -0.169 0.000 0.982 218 Q CA 0.983 56.725 55.803 -0.101 0.000 0.838 218 Q CB -0.503 28.195 28.738 -0.066 0.000 0.899 218 Q HN 0.212 nan 8.270 nan 0.000 0.423 219 I N 0.364 120.778 120.570 -0.261 0.000 2.394 219 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 219 I C 1.860 177.626 176.117 -0.585 0.000 1.136 219 I CA 1.456 62.512 61.300 -0.407 0.000 1.425 219 I CB -0.839 36.864 38.000 -0.497 0.000 1.079 219 I HN 0.273 nan 8.210 nan 0.000 0.425 220 A N 0.307 122.752 122.820 -0.625 0.000 1.908 220 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 220 A C 2.465 179.946 177.584 -0.172 0.000 1.181 220 A CA 2.141 53.930 52.037 -0.413 0.000 0.627 220 A CB -0.759 18.136 19.000 -0.176 0.000 0.818 220 A HN 0.502 nan 8.150 nan 0.000 0.445 221 K N -0.472 119.840 120.400 -0.146 0.000 2.026 221 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 221 K C 1.400 177.965 176.600 -0.058 0.000 1.048 221 K CA 1.783 58.018 56.287 -0.087 0.000 0.929 221 K CB -0.259 32.200 32.500 -0.068 0.000 0.713 221 K HN 0.365 nan 8.250 nan 0.000 0.439 222 D N 0.321 120.680 120.400 -0.068 0.000 2.123 222 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 222 D C 1.940 178.272 176.300 0.054 0.000 0.992 222 D CA 1.228 55.218 54.000 -0.016 0.000 0.833 222 D CB -0.215 40.558 40.800 -0.045 0.000 0.954 222 D HN 0.082 nan 8.370 nan 0.000 0.455 223 V N 0.828 120.761 119.914 0.032 0.000 2.453 223 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 223 V C 2.230 178.474 176.094 0.250 0.000 1.048 223 V CA 1.336 63.750 62.300 0.190 0.000 1.049 223 V CB -0.284 31.699 31.823 0.266 0.000 0.672 223 V HN 0.179 nan 8.190 nan 0.000 0.457 224 K N -0.180 120.277 120.400 0.095 0.000 2.148 224 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 224 K C 2.218 178.862 176.600 0.074 0.000 1.050 224 K CA 1.284 57.569 56.287 -0.005 0.000 0.942 224 K CB -0.123 32.155 32.500 -0.370 0.000 0.724 224 K HN 0.488 nan 8.250 nan 0.000 0.446 225 Q N 0.368 120.210 119.800 0.070 0.000 2.119 225 Q HA -0.172 4.167 4.340 -0.000 0.000 0.201 225 Q C 1.935 177.989 176.000 0.091 0.000 0.972 225 Q CA 1.186 57.034 55.803 0.075 0.000 0.847 225 Q CB -0.080 28.691 28.738 0.055 0.000 0.903 225 Q HN 0.294 nan 8.270 nan 0.000 0.433 226 F N 0.268 120.218 119.950 -0.000 0.000 2.069 226 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 226 F C 2.111 177.846 175.800 -0.108 0.000 1.113 226 F CA 1.948 59.928 58.000 -0.034 0.000 1.214 226 F CB -0.705 38.300 39.000 0.008 0.000 0.978 226 F HN 0.220 nan 8.300 nan 0.000 0.474 227 Y N 1.552 121.817 120.300 -0.058 0.000 2.128 227 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 227 Y C 2.191 177.970 175.900 -0.202 0.000 1.154 227 Y CA 2.214 60.133 58.100 -0.302 0.000 1.149 227 Y CB -0.900 37.486 38.460 -0.123 0.000 0.976 227 Y HN 0.130 nan 8.280 nan 0.000 0.505 228 D N -0.011 120.311 120.400 -0.129 0.000 2.149 228 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 228 D C 2.118 178.268 176.300 -0.250 0.000 0.990 228 D CA 1.722 55.634 54.000 -0.148 0.000 0.839 228 D CB -0.510 40.334 40.800 0.072 0.000 0.948 228 D HN 0.637 nan 8.370 nan 0.000 0.460 229 Q N 0.243 119.889 119.800 -0.258 0.000 2.119 229 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 229 Q C 1.968 177.753 176.000 -0.358 0.000 0.972 229 Q CA 1.399 57.043 55.803 -0.266 0.000 0.847 229 Q CB -0.016 28.585 28.738 -0.228 0.000 0.903 229 Q HN 0.194 nan 8.270 nan 0.000 0.433 230 A N 0.631 123.123 122.820 -0.547 0.000 1.930 230 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 230 A C 1.947 179.283 177.584 -0.413 0.000 1.175 230 A CA 0.966 52.694 52.037 -0.515 0.000 0.627 230 A CB -0.551 18.041 19.000 -0.681 0.000 0.815 230 A HN 0.459 nan 8.150 nan 0.000 0.443 231 L N -0.371 120.551 121.223 -0.502 0.000 2.017 231 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 231 L C 2.561 179.302 176.870 -0.216 0.000 1.073 231 L CA 2.592 57.206 54.840 -0.377 0.000 0.745 231 L CB -0.776 41.020 42.059 -0.440 0.000 0.894 231 L HN 0.551 nan 8.230 nan 0.000 0.432 232 Q N -0.543 119.133 119.800 -0.206 0.000 1.993 232 Q HA -0.254 4.085 4.340 -0.000 0.000 0.202 232 Q C 2.189 178.114 176.000 -0.124 0.000 0.984 232 Q CA 2.183 57.907 55.803 -0.132 0.000 0.837 232 Q CB -0.316 28.355 28.738 -0.110 0.000 0.902 232 Q HN 0.621 nan 8.270 nan 0.000 0.423 233 Q N -0.376 119.333 119.800 -0.151 0.000 2.112 233 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 233 Q C 2.075 178.010 176.000 -0.109 0.000 0.987 233 Q CA 1.556 57.282 55.803 -0.128 0.000 0.858 233 Q CB -0.425 28.226 28.738 -0.145 0.000 0.905 233 Q HN 0.545 nan 8.270 nan 0.000 0.420 234 A N 0.299 123.044 122.820 -0.126 0.000 2.070 234 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 234 A C 2.244 179.791 177.584 -0.060 0.000 1.159 234 A CA 1.039 53.021 52.037 -0.092 0.000 0.656 234 A CB -0.353 18.585 19.000 -0.102 0.000 0.800 234 A HN 0.223 nan 8.150 nan 0.000 0.453 235 V N -0.301 119.577 119.914 -0.061 0.000 2.591 235 V HA -0.068 4.051 4.120 -0.000 0.000 0.249 235 V C 1.562 177.637 176.094 -0.032 0.000 1.053 235 V CA 1.293 63.570 62.300 -0.038 0.000 1.068 235 V CB -0.302 31.499 31.823 -0.037 0.000 0.689 235 V HN 0.531 nan 8.190 nan 0.000 0.462 236 V N -1.473 118.418 119.914 -0.038 0.000 3.403 236 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 236 V C 0.442 176.520 176.094 -0.028 0.000 1.060 236 V CA -1.011 61.270 62.300 -0.031 0.000 1.053 236 V CB 0.975 32.776 31.823 -0.036 0.000 1.198 236 V HN 0.452 nan 8.190 nan 0.000 0.447 243 A N 1.079 123.861 122.820 -0.063 0.000 1.933 243 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 243 A C 1.858 179.386 177.584 -0.094 0.000 1.175 243 A CA 1.370 53.340 52.037 -0.112 0.000 0.628 243 A CB -0.263 18.648 19.000 -0.148 0.000 0.814 243 A HN 0.275 nan 8.150 nan 0.000 0.444 244 K N -0.301 120.065 120.400 -0.057 0.000 2.026 244 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 244 K C 2.326 178.913 176.600 -0.022 0.000 1.048 244 K CA 1.229 57.492 56.287 -0.041 0.000 0.929 244 K CB -0.375 32.113 32.500 -0.019 0.000 0.713 244 K HN 0.430 nan 8.250 nan 0.000 0.439 245 A N 1.200 124.020 122.820 0.001 0.000 1.972 245 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 245 A C 2.394 180.015 177.584 0.061 0.000 1.169 245 A CA 1.296 53.351 52.037 0.031 0.000 0.635 245 A CB -0.560 18.464 19.000 0.040 0.000 0.810 245 A HN 0.074 nan 8.150 nan 0.000 0.446 246 V N -0.624 119.319 119.914 0.049 0.000 2.358 246 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 246 V C 2.561 178.718 176.094 0.106 0.000 1.047 246 V CA 1.826 64.203 62.300 0.128 0.000 1.035 246 V CB -0.645 31.214 31.823 0.060 0.000 0.658 246 V HN 0.366 nan 8.190 nan 0.000 0.452 247 V N 0.151 120.017 119.914 -0.080 0.000 2.287 247 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 247 V C 2.487 178.434 176.094 -0.244 0.000 1.053 247 V CA 2.464 64.632 62.300 -0.220 0.000 1.027 247 V CB -0.648 31.022 31.823 -0.254 0.000 0.646 247 V HN 0.564 nan 8.190 nan 0.000 0.447 248 K N -0.577 119.782 120.400 -0.067 0.000 2.097 248 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 248 K C 2.153 178.811 176.600 0.097 0.000 1.049 248 K CA 1.923 58.224 56.287 0.025 0.000 0.933 248 K CB -0.243 32.290 32.500 0.056 0.000 0.717 248 K HN 0.488 nan 8.250 nan 0.000 0.442 249 T N 0.802 115.437 114.554 0.135 0.000 2.737 249 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 249 T C 1.484 176.304 174.700 0.201 0.000 1.038 249 T CA 1.344 63.541 62.100 0.161 0.000 1.144 249 T CB -0.289 68.698 68.868 0.198 0.000 0.866 249 T HN 0.136 nan 8.240 nan 0.000 0.434 250 F N 1.284 121.276 119.950 0.069 0.000 2.095 250 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 250 F C 2.398 178.292 175.800 0.157 0.000 1.104 250 F CA 1.242 59.310 58.000 0.113 0.000 1.232 250 F CB -0.859 38.259 39.000 0.197 0.000 0.987 250 F HN 0.415 nan 8.300 nan 0.000 0.475 251 H N -1.194 118.047 119.070 0.285 0.000 2.321 251 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 251 H C 2.137 177.519 175.328 0.090 0.000 1.087 251 H CA 1.033 57.173 56.048 0.154 0.000 1.319 251 H CB 0.029 29.877 29.762 0.143 0.000 1.379 251 H HN 0.161 nan 8.280 nan 0.000 0.501 252 E N 0.118 120.448 120.200 0.216 0.000 2.107 252 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 252 E C 2.229 178.876 176.600 0.078 0.000 0.982 252 E CA 0.933 57.404 56.400 0.118 0.000 0.809 252 E CB -0.077 29.678 29.700 0.091 0.000 0.756 252 E HN 0.423 nan 8.360 nan 0.000 0.459 253 T N 1.265 115.854 114.554 0.058 0.000 2.812 253 T HA -0.020 4.329 4.350 -0.000 0.000 0.264 253 T C 1.921 176.666 174.700 0.074 0.000 1.042 253 T CA 0.748 62.855 62.100 0.012 0.000 1.140 253 T CB 0.021 68.839 68.868 -0.083 0.000 0.870 253 T HN 0.085 nan 8.240 nan 0.000 0.445 254 L N 0.333 121.610 121.223 0.089 0.000 2.585 254 L HA 0.286 4.626 4.340 -0.000 0.000 0.226 254 L C 0.313 177.244 176.870 0.101 0.000 1.113 254 L CA -0.037 54.868 54.840 0.109 0.000 0.876 254 L CB -0.161 41.857 42.059 -0.068 0.000 1.072 254 L HN 0.129 nan 8.230 nan 0.000 0.468 255 D N 0.719 121.175 120.400 0.094 0.000 2.760 255 D HA -0.166 4.474 4.640 -0.000 0.000 0.244 255 D C -0.452 175.849 176.300 0.000 0.000 1.123 255 D CA 0.682 54.715 54.000 0.055 0.000 0.719 255 D CB -0.817 40.025 40.800 0.071 0.000 1.045 255 D HN 0.502 nan 8.370 nan 0.000 0.426 256 c N -1.295 117.299 118.600 -0.011 0.000 3.336 256 c HA 0.877 5.447 4.570 -0.000 0.000 0.339 256 c C -0.290 173.628 174.090 -0.286 0.000 1.468 256 c CA -0.701 55.563 56.329 -0.107 0.000 1.287 256 c CB 1.998 44.456 42.510 -0.086 0.000 1.682 256 c HN 0.820 nan 8.230 nan 0.000 0.451 257 c N 1.780 120.134 118.600 -0.410 0.000 2.789 257 c HA 0.748 5.318 4.570 -0.000 0.000 0.367 257 c C 0.687 174.544 174.090 -0.389 0.000 1.062 257 c CA 1.763 57.652 56.329 -0.734 0.000 1.297 257 c CB 0.062 42.309 42.510 -0.438 0.000 1.794 257 c HN 2.972 nan 8.230 nan 0.000 0.474 258 G N 4.352 113.086 108.800 -0.110 0.000 2.698 258 G HA2 0.133 4.093 3.960 -0.000 0.000 0.233 258 G HA3 0.133 4.093 3.960 -0.000 0.000 0.233 258 G C -0.339 174.669 174.900 0.179 0.000 1.352 258 G CA 0.126 45.339 45.100 0.188 0.000 0.879 258 G HN 2.064 nan 8.290 nan 0.000 0.567 259 S N -1.778 114.043 115.700 0.202 0.000 2.541 259 S HA 0.670 5.140 4.470 -0.000 0.000 0.280 259 S C 1.119 175.846 174.600 0.212 0.000 1.112 259 S CA 0.678 58.919 58.200 0.069 0.000 0.925 259 S CB 1.704 64.805 63.200 -0.164 0.000 1.067 259 S HN 1.379 nan 8.310 nan 0.000 0.479 260 S N 1.873 117.670 115.700 0.161 0.000 2.442 260 S HA -0.085 4.384 4.470 -0.000 0.000 0.236 260 S C 1.894 176.413 174.600 -0.135 0.000 1.007 260 S CA 1.723 59.890 58.200 -0.054 0.000 0.965 260 S CB -0.381 62.785 63.200 -0.057 0.000 0.773 260 S HN 0.943 nan 8.310 nan 0.000 0.504 261 T N -0.730 113.761 114.554 -0.105 0.000 3.088 261 T HA 0.238 4.588 4.350 -0.000 0.000 0.259 261 T C 0.589 175.267 174.700 -0.037 0.000 1.122 261 T CA 0.321 62.382 62.100 -0.065 0.000 1.095 261 T CB -0.211 68.642 68.868 -0.024 0.000 0.930 261 T HN 0.257 nan 8.240 nan 0.000 0.508 262 L N 2.410 123.623 121.223 -0.016 0.000 2.678 262 L HA 0.331 4.671 4.340 -0.000 0.000 0.250 262 L C 1.753 178.655 176.870 0.053 0.000 1.455 262 L CA -0.385 54.464 54.840 0.016 0.000 0.823 262 L CB 0.673 42.748 42.059 0.026 0.000 1.107 262 L HN 0.219 nan 8.230 nan 0.000 0.514 263 T N -2.707 111.854 114.554 0.013 0.000 2.720 263 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 263 T C 1.923 176.675 174.700 0.086 0.000 1.037 263 T CA 1.367 63.502 62.100 0.058 0.000 1.144 263 T CB 0.060 68.881 68.868 -0.078 0.000 0.864 263 T HN 0.405 nan 8.240 nan 0.000 0.444 264 A N 1.784 124.626 122.820 0.036 0.000 1.902 264 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 264 A C 2.468 180.075 177.584 0.038 0.000 1.181 264 A CA 1.352 53.409 52.037 0.033 0.000 0.623 264 A CB -0.896 18.111 19.000 0.011 0.000 0.818 264 A HN 0.560 nan 8.150 nan 0.000 0.443 265 L N -0.659 120.584 121.223 0.032 0.000 2.201 265 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 265 L C 2.580 179.481 176.870 0.052 0.000 1.105 265 L CA 1.457 56.311 54.840 0.024 0.000 0.775 265 L CB -0.781 41.276 42.059 -0.003 0.000 0.913 265 L HN 0.330 nan 8.230 nan 0.000 0.440 266 T N -1.278 113.331 114.554 0.093 0.000 2.857 266 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 266 T C 1.945 176.686 174.700 0.068 0.000 1.048 266 T CA 1.733 63.894 62.100 0.101 0.000 1.139 266 T CB -0.173 68.809 68.868 0.190 0.000 0.874 266 T HN 0.316 nan 8.240 nan 0.000 0.455 267 T N 1.599 116.202 114.554 0.082 0.000 2.720 267 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 267 T C 2.300 177.021 174.700 0.035 0.000 1.037 267 T CA 1.559 63.692 62.100 0.055 0.000 1.144 267 T CB -0.499 68.403 68.868 0.055 0.000 0.864 267 T HN 0.410 nan 8.240 nan 0.000 0.444 268 S N 1.053 116.772 115.700 0.033 0.000 2.368 268 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 268 S C 2.344 176.961 174.600 0.029 0.000 1.030 268 S CA 1.667 59.881 58.200 0.023 0.000 0.999 268 S CB -0.585 62.622 63.200 0.013 0.000 0.844 268 S HN 0.470 nan 8.310 nan 0.000 0.459 269 V N 0.336 120.277 119.914 0.045 0.000 2.490 269 V HA -0.037 4.083 4.120 -0.000 0.000 0.250 269 V C 2.275 178.399 176.094 0.050 0.000 1.061 269 V CA 1.809 64.151 62.300 0.070 0.000 1.064 269 V CB -1.064 30.845 31.823 0.144 0.000 0.670 269 V HN 0.512 nan 8.190 nan 0.000 0.461 270 L N -0.554 120.683 121.223 0.023 0.000 2.156 270 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 270 L C 2.766 179.644 176.870 0.013 0.000 1.095 270 L CA 1.601 56.444 54.840 0.006 0.000 0.770 270 L CB -0.463 41.589 42.059 -0.012 0.000 0.914 270 L HN 0.255 nan 8.230 nan 0.000 0.439 271 K N 0.065 120.475 120.400 0.017 0.000 2.288 271 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 271 K C 0.877 177.486 176.600 0.016 0.000 1.048 271 K CA 0.832 57.127 56.287 0.014 0.000 0.956 271 K CB 0.023 32.531 32.500 0.014 0.000 0.746 271 K HN 0.403 nan 8.250 nan 0.000 0.461 272 N N 0.846 119.558 118.700 0.021 0.000 2.273 272 N HA 0.029 4.769 4.740 -0.000 0.000 0.231 272 N C -0.836 174.691 175.510 0.029 0.000 1.134 272 N CA -0.164 52.899 53.050 0.022 0.000 0.856 272 N CB 0.262 38.760 38.487 0.019 0.000 1.068 272 N HN 0.154 nan 8.380 nan 0.000 0.510 273 N N 1.253 119.972 118.700 0.031 0.000 2.714 273 N HA -0.178 4.562 4.740 -0.000 0.000 0.252 273 N C -0.204 175.342 175.510 0.059 0.000 1.014 273 N CA 0.056 53.129 53.050 0.038 0.000 0.735 273 N CB -0.631 37.873 38.487 0.028 0.000 0.924 273 N HN 0.398 nan 8.380 nan 0.000 0.540 274 L N -0.535 120.739 121.223 0.086 0.000 2.728 274 L HA 0.276 4.616 4.340 -0.000 0.000 0.238 274 L C 0.094 177.122 176.870 0.263 0.000 1.143 274 L CA -0.096 54.829 54.840 0.141 0.000 0.937 274 L CB 0.639 42.776 42.059 0.130 0.000 1.225 274 L HN 0.264 nan 8.230 nan 0.000 0.507 275 c N 0.411 119.102 118.600 0.151 0.000 2.456 275 c HA 0.514 5.084 4.570 -0.000 0.000 0.325 275 c C -1.965 172.164 174.090 0.065 0.000 1.217 275 c CA -1.474 54.918 56.329 0.106 0.000 1.687 275 c CB 1.522 44.010 42.510 -0.036 0.000 2.270 275 c HN 0.092 nan 8.230 nan 0.000 0.499 276 P HA 0.043 nan 4.420 nan 0.000 0.265 276 P C -0.304 177.005 177.300 0.014 0.000 1.187 276 P CA 0.430 63.556 63.100 0.044 0.000 0.766 276 P CB 0.428 32.156 31.700 0.046 0.000 0.820 277 S N 1.936 117.645 115.700 0.015 0.000 2.701 277 S HA 0.474 4.944 4.470 -0.000 0.000 0.317 277 S C 0.217 174.817 174.600 0.000 0.000 1.149 277 S CA -0.291 57.911 58.200 0.004 0.000 1.052 277 S CB -1.306 61.898 63.200 0.006 0.000 1.257 277 S HN 0.609 nan 8.310 nan 0.000 0.532 278 G N 2.113 110.907 108.800 -0.011 0.000 2.723 278 G HA2 0.598 4.558 3.960 -0.000 0.000 0.295 278 G HA3 0.598 4.558 3.960 -0.000 0.000 0.295 278 G C 0.609 175.496 174.900 -0.022 0.000 1.464 278 G CA -0.178 44.914 45.100 -0.013 0.000 1.012 278 G HN 0.756 nan 8.290 nan 0.000 0.522 279 S N 1.568 117.258 115.700 -0.017 0.000 2.474 279 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 279 S C 1.786 176.372 174.600 -0.022 0.000 0.997 279 S CA 1.519 59.708 58.200 -0.019 0.000 0.949 279 S CB -0.195 nan 63.200 nan 0.000 0.766 279 S HN 0.670 nan 8.310 nan 0.000 0.517 280 N N 0.580 119.268 118.700 -0.020 0.000 2.300 280 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 280 N C 1.559 177.048 175.510 -0.035 0.000 1.016 280 N CA 0.850 53.888 53.050 -0.020 0.000 0.876 280 N CB -0.086 38.394 38.487 -0.013 0.000 0.979 280 N HN 0.359 nan 8.380 nan 0.000 0.432 281 I N 1.004 121.549 120.570 -0.042 0.000 2.179 281 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 281 I C 1.781 177.842 176.117 -0.093 0.000 1.088 281 I CA 0.969 62.228 61.300 -0.068 0.000 1.357 281 I CB -0.912 37.044 38.000 -0.074 0.000 1.051 281 I HN 0.241 nan 8.210 nan 0.000 0.409 282 I N 1.128 121.651 120.570 -0.078 0.000 2.252 282 I HA -0.216 3.953 4.170 -0.000 0.000 0.245 282 I C 2.850 178.925 176.117 -0.071 0.000 1.102 282 I CA 1.708 62.956 61.300 -0.086 0.000 1.385 282 I CB -1.636 36.329 38.000 -0.058 0.000 1.064 282 I HN 0.281 nan 8.210 nan 0.000 0.414 283 S N 0.882 116.555 115.700 -0.044 0.000 2.442 283 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 283 S C 1.284 175.868 174.600 -0.027 0.000 1.007 283 S CA 0.986 59.170 58.200 -0.026 0.000 0.965 283 S CB -0.350 62.841 63.200 -0.015 0.000 0.773 283 S HN 0.455 nan 8.310 nan 0.000 0.504 284 N N 0.707 119.379 118.700 -0.047 0.000 2.338 284 N HA 0.256 4.996 4.740 -0.000 0.000 0.251 284 N C 0.859 176.313 175.510 -0.094 0.000 1.199 284 N CA -0.063 52.962 53.050 -0.042 0.000 0.879 284 N CB 0.694 39.160 38.487 -0.035 0.000 1.159 284 N HN 0.274 nan 8.380 nan 0.000 0.514 285 L N 0.105 121.227 121.223 -0.169 0.000 2.010 285 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 285 L C 1.090 177.681 176.870 -0.466 0.000 1.077 285 L CA 2.152 56.760 54.840 -0.386 0.000 0.773 285 L CB -0.468 41.267 42.059 -0.540 0.000 0.892 285 L HN 0.117 nan 8.230 nan 0.000 0.436 286 F N -1.920 118.012 119.950 -0.030 0.000 2.717 286 F HA 0.145 4.672 4.527 -0.000 0.000 0.297 286 F C 2.101 177.887 175.800 -0.022 0.000 1.113 286 F CA -0.140 57.842 58.000 -0.030 0.000 1.319 286 F CB -0.017 38.967 39.000 -0.026 0.000 1.097 286 F HN -0.083 nan 8.300 nan 0.000 0.595 287 K N 0.793 121.262 120.400 0.116 0.000 2.103 287 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 287 K C 0.024 176.651 176.600 0.044 0.000 1.052 287 K CA 1.099 57.430 56.287 0.073 0.000 0.945 287 K CB -0.051 32.474 32.500 0.042 0.000 0.722 287 K HN 0.264 nan 8.250 nan 0.000 0.443 288 E N 1.970 122.180 120.200 0.016 0.000 3.108 288 E HA 0.029 4.379 4.350 -0.000 0.000 0.228 288 E C -1.376 175.210 176.600 -0.023 0.000 1.176 288 E CA -0.480 55.920 56.400 0.000 0.000 0.881 288 E CB 0.774 30.465 29.700 -0.014 0.000 1.354 288 E HN 0.216 nan 8.360 nan 0.000 0.400 289 D N -0.754 119.650 120.400 0.006 0.000 2.411 289 D HA 0.034 4.674 4.640 -0.000 0.000 0.251 289 D C 0.942 177.233 176.300 -0.015 0.000 1.201 289 D CA -0.704 53.289 54.000 -0.012 0.000 0.996 289 D CB 0.780 41.617 40.800 0.063 0.000 1.101 289 D HN 0.146 nan 8.370 nan 0.000 0.504 290 c N -0.765 117.810 118.600 -0.043 0.000 2.419 290 c HA -0.088 4.482 4.570 -0.000 0.000 0.281 290 c C 2.333 176.449 174.090 0.044 0.000 1.336 290 c CA 0.520 56.784 56.329 -0.109 0.000 1.770 290 c CB -1.674 40.568 42.510 -0.448 0.000 1.929 290 c HN 0.621 nan 8.230 nan 0.000 0.509 291 H N -0.167 118.885 119.070 -0.029 0.000 2.357 291 H HA -0.187 4.369 4.556 -0.000 0.000 0.301 291 H C 2.398 177.734 175.328 0.012 0.000 1.082 291 H CA 1.581 57.644 56.048 0.026 0.000 1.342 291 H CB -0.067 29.738 29.762 0.073 0.000 1.389 291 H HN 0.388 nan 8.280 nan 0.000 0.511 292 Q N 1.417 121.300 119.800 0.139 0.000 2.084 292 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 292 Q C 1.974 177.966 176.000 -0.013 0.000 0.978 292 Q CA 1.391 57.227 55.803 0.055 0.000 0.844 292 Q CB 0.156 28.916 28.738 0.038 0.000 0.898 292 Q HN 0.143 nan 8.270 nan 0.000 0.426 293 K N 0.150 120.509 120.400 -0.070 0.000 2.097 293 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 293 K C 2.130 178.607 176.600 -0.204 0.000 1.049 293 K CA 1.218 57.368 56.287 -0.228 0.000 0.933 293 K CB -0.428 31.892 32.500 -0.301 0.000 0.717 293 K HN 0.367 nan 8.250 nan 0.000 0.442 294 I N 1.543 122.086 120.570 -0.045 0.000 2.286 294 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 294 I C 1.695 177.910 176.117 0.163 0.000 1.115 294 I CA 1.193 62.540 61.300 0.078 0.000 1.392 294 I CB -0.228 37.871 38.000 0.166 0.000 1.065 294 I HN 0.081 nan 8.210 nan 0.000 0.418 295 D N 0.802 121.266 120.400 0.107 0.000 2.117 295 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 295 D C 1.757 178.111 176.300 0.090 0.000 0.982 295 D CA 1.209 55.285 54.000 0.127 0.000 0.828 295 D CB -0.320 40.525 40.800 0.076 0.000 0.967 295 D HN 0.281 nan 8.370 nan 0.000 0.464 296 D N 0.282 120.688 120.400 0.009 0.000 2.144 296 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 296 D C 2.172 178.468 176.300 -0.007 0.000 0.984 296 D CA 0.230 54.225 54.000 -0.008 0.000 0.834 296 D CB -0.297 40.471 40.800 -0.052 0.000 0.955 296 D HN 0.141 nan 8.370 nan 0.000 0.465 297 L N -0.162 121.014 121.223 -0.079 0.000 2.012 297 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 297 L C 1.953 178.651 176.870 -0.286 0.000 1.073 297 L CA 1.645 56.391 54.840 -0.157 0.000 0.748 297 L CB -0.732 41.127 42.059 -0.333 0.000 0.891 297 L HN -0.077 nan 8.230 nan 0.000 0.431 298 F N -1.186 118.776 119.950 0.019 0.000 2.456 298 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 298 F C 2.339 178.143 175.800 0.006 0.000 1.104 298 F CA 0.976 58.981 58.000 0.009 0.000 1.435 298 F CB -0.286 38.716 39.000 0.003 0.000 1.078 298 F HN 0.025 nan 8.300 nan 0.000 0.546 299 S N -0.884 114.883 115.700 0.112 0.000 2.524 299 S HA 0.216 4.686 4.470 -0.000 0.000 0.216 299 S C 1.608 176.229 174.600 0.034 0.000 0.987 299 S CA 0.666 58.907 58.200 0.069 0.000 0.909 299 S CB -0.038 63.195 63.200 0.056 0.000 0.781 299 S HN 0.517 nan 8.310 nan 0.000 0.521 300 G N 1.867 110.675 108.800 0.014 0.000 2.171 300 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.238 300 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.238 300 G C 0.310 175.218 174.900 0.013 0.000 1.039 300 G CA 0.277 45.378 45.100 0.001 0.000 0.759 300 G HN 0.484 nan 8.290 nan 0.000 0.501 301 K N -0.782 119.637 120.400 0.033 0.000 2.483 301 K HA 0.162 4.482 4.320 -0.000 0.000 0.206 301 K C 0.824 177.472 176.600 0.080 0.000 1.086 301 K CA -0.415 55.896 56.287 0.039 0.000 1.052 301 K CB 0.708 33.227 32.500 0.033 0.000 0.904 301 K HN 0.720 nan 8.250 nan 0.000 0.557 302 H N 0.000 119.044 119.070 -0.043 0.000 2.539 302 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 302 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 302 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496