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 3b5n_1_F DATA FIRST_RESID 189 DATA SEQUENCE ALAEVQARHQ ELLKLEKSMA ELTQLFNDME ELVIEQQENV DVIDKNVEDA DATA SEQUENCE QLDVEQGVGH TDKAVKSA 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 189 A HA 0.000 nan 4.320 nan 0.000 0.244 189 A C 0.000 177.585 177.584 0.002 0.000 1.274 189 A CA 0.000 52.038 52.037 0.002 0.000 0.836 189 A CB 0.000 19.002 19.000 0.003 0.000 0.831 190 L N 0.394 121.618 121.223 0.001 0.000 2.093 190 L HA 0.121 4.461 4.340 0.001 0.000 0.208 190 L C 2.508 179.381 176.870 0.006 0.000 1.085 190 L CA 3.461 58.302 54.840 0.000 0.000 0.755 190 L CB -0.883 41.175 42.059 -0.002 0.000 0.904 190 L HN 1.143 nan 8.230 nan 0.000 0.435 191 A N -0.731 122.094 122.820 0.008 0.000 1.902 191 A HA -0.218 4.103 4.320 0.001 0.000 0.217 191 A C 2.150 179.744 177.584 0.016 0.000 1.181 191 A CA 1.776 53.820 52.037 0.012 0.000 0.623 191 A CB -0.591 18.415 19.000 0.009 0.000 0.818 191 A HN 0.607 nan 8.150 nan 0.000 0.443 192 E N -0.243 119.965 120.200 0.013 0.000 2.051 192 E HA -0.166 4.184 4.350 0.001 0.000 0.192 192 E C 2.108 178.722 176.600 0.023 0.000 0.991 192 E CA 1.825 58.234 56.400 0.016 0.000 0.799 192 E CB -0.429 29.278 29.700 0.011 0.000 0.748 192 E HN 0.657 nan 8.360 nan 0.000 0.449 193 V N -1.026 118.900 119.914 0.021 0.000 2.667 193 V HA -0.191 3.929 4.120 0.001 0.000 0.252 193 V C 1.926 178.053 176.094 0.054 0.000 1.065 193 V CA 1.374 63.691 62.300 0.029 0.000 1.083 193 V CB -0.484 31.344 31.823 0.009 0.000 0.692 193 V HN 0.132 nan 8.190 nan 0.000 0.468 194 Q N 0.817 120.644 119.800 0.046 0.000 2.119 194 Q HA 0.018 4.359 4.340 0.001 0.000 0.201 194 Q C 2.508 178.560 176.000 0.087 0.000 0.972 194 Q CA 1.722 57.569 55.803 0.072 0.000 0.847 194 Q CB -0.390 28.375 28.738 0.044 0.000 0.903 194 Q HN 0.763 nan 8.270 nan 0.000 0.433 195 A N 1.378 124.229 122.820 0.053 0.000 1.873 195 A HA -0.210 4.111 4.320 0.001 0.000 0.215 195 A C 2.036 179.644 177.584 0.040 0.000 1.186 195 A CA 1.467 53.527 52.037 0.038 0.000 0.616 195 A CB -0.514 18.500 19.000 0.024 0.000 0.823 195 A HN 0.228 nan 8.150 nan 0.000 0.442 196 R N -1.386 119.143 120.500 0.049 0.000 2.096 196 R HA -0.236 4.105 4.340 0.001 0.000 0.235 196 R C 2.154 178.494 176.300 0.066 0.000 1.127 196 R CA 1.997 58.126 56.100 0.047 0.000 0.968 196 R CB -0.489 29.839 30.300 0.048 0.000 0.861 196 R HN 0.702 nan 8.270 nan 0.000 0.440 197 H N 0.458 119.528 119.070 0.001 0.000 2.352 197 H HA -0.092 4.464 4.556 0.000 0.000 0.299 197 H C 1.962 177.291 175.328 0.002 0.000 1.097 197 H CA 1.998 58.047 56.048 0.001 0.000 1.311 197 H CB 0.062 29.824 29.762 0.001 0.000 1.377 197 H HN 0.203 nan 8.280 nan 0.000 0.504 198 Q N 0.593 120.354 119.800 -0.064 0.000 2.084 198 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 198 Q C 2.231 178.167 176.000 -0.107 0.000 0.978 198 Q CA 1.643 57.380 55.803 -0.110 0.000 0.844 198 Q CB -0.198 28.523 28.738 -0.028 0.000 0.898 198 Q HN 0.708 nan 8.270 nan 0.000 0.426 199 E N 0.216 120.380 120.200 -0.061 0.000 2.110 199 E HA -0.132 4.218 4.350 0.001 0.000 0.193 199 E C 2.118 178.680 176.600 -0.064 0.000 0.988 199 E CA 0.725 57.098 56.400 -0.045 0.000 0.804 199 E CB -0.061 29.628 29.700 -0.018 0.000 0.745 199 E HN 0.278 nan 8.360 nan 0.000 0.458 200 L N 0.423 121.591 121.223 -0.092 0.000 2.109 200 L HA -0.117 4.224 4.340 0.001 0.000 0.207 200 L C 2.354 179.146 176.870 -0.131 0.000 1.086 200 L CA 0.573 55.360 54.840 -0.089 0.000 0.760 200 L CB -0.282 41.746 42.059 -0.052 0.000 0.910 200 L HN 0.165 nan 8.230 nan 0.000 0.437 201 L N 0.077 121.160 121.223 -0.233 0.000 2.083 201 L HA -0.226 4.114 4.340 0.001 0.000 0.209 201 L C 2.704 179.515 176.870 -0.099 0.000 1.083 201 L CA 1.322 56.050 54.840 -0.188 0.000 0.752 201 L CB -0.505 41.408 42.059 -0.242 0.000 0.899 201 L HN 0.292 nan 8.230 nan 0.000 0.433 202 K N 0.505 120.854 120.400 -0.085 0.000 2.057 202 K HA -0.225 4.096 4.320 0.001 0.000 0.207 202 K C 2.198 178.777 176.600 -0.034 0.000 1.049 202 K CA 1.232 57.490 56.287 -0.048 0.000 0.931 202 K CB -0.059 32.418 32.500 -0.039 0.000 0.714 202 K HN 0.065 nan 8.250 nan 0.000 0.440 203 L N 2.036 123.238 121.223 -0.036 0.000 2.042 203 L HA -0.182 4.158 4.340 0.001 0.000 0.210 203 L C 2.281 179.141 176.870 -0.017 0.000 1.076 203 L CA 1.903 56.730 54.840 -0.021 0.000 0.749 203 L CB -0.474 41.573 42.059 -0.021 0.000 0.893 203 L HN 0.301 nan 8.230 nan 0.000 0.432 204 E N -0.849 119.335 120.200 -0.026 0.000 2.072 204 E HA -0.302 4.048 4.350 0.001 0.000 0.191 204 E C 2.159 178.752 176.600 -0.011 0.000 0.985 204 E CA 1.174 57.563 56.400 -0.018 0.000 0.801 204 E CB 0.014 29.700 29.700 -0.025 0.000 0.750 204 E HN 0.285 nan 8.360 nan 0.000 0.452 205 K N 0.257 120.648 120.400 -0.016 0.000 2.097 205 K HA -0.038 4.282 4.320 0.001 0.000 0.206 205 K C 2.083 178.684 176.600 0.001 0.000 1.049 205 K CA 1.636 57.918 56.287 -0.008 0.000 0.933 205 K CB -0.216 32.276 32.500 -0.014 0.000 0.717 205 K HN -0.051 nan 8.250 nan 0.000 0.442 206 S N 0.025 115.725 115.700 0.000 0.000 2.387 206 S HA -0.096 4.375 4.470 0.001 0.000 0.226 206 S C 1.702 176.315 174.600 0.021 0.000 1.026 206 S CA 1.319 59.525 58.200 0.010 0.000 0.972 206 S CB -0.261 62.943 63.200 0.007 0.000 0.814 206 S HN 0.331 nan 8.310 nan 0.000 0.477 207 M N 2.306 121.916 119.600 0.017 0.000 2.175 207 M HA 0.080 4.560 4.480 0.001 0.000 0.264 207 M C 1.920 178.238 176.300 0.031 0.000 1.063 207 M CA 1.304 56.619 55.300 0.024 0.000 1.119 207 M CB -0.777 31.829 32.600 0.009 0.000 1.377 207 M HN 0.236 nan 8.290 nan 0.000 0.415 208 A N -0.430 122.403 122.820 0.021 0.000 1.908 208 A HA -0.244 4.076 4.320 0.001 0.000 0.218 208 A C 2.126 179.731 177.584 0.034 0.000 1.181 208 A CA 2.124 54.175 52.037 0.023 0.000 0.627 208 A CB -1.005 18.003 19.000 0.014 0.000 0.818 208 A HN 0.700 nan 8.150 nan 0.000 0.445 209 E N -0.721 119.498 120.200 0.031 0.000 2.072 209 E HA -0.188 4.162 4.350 0.001 0.000 0.191 209 E C 1.878 178.511 176.600 0.055 0.000 0.985 209 E CA 1.279 57.698 56.400 0.033 0.000 0.801 209 E CB -0.216 29.497 29.700 0.021 0.000 0.750 209 E HN 0.414 nan 8.360 nan 0.000 0.452 210 L N 0.788 122.058 121.223 0.078 0.000 2.046 210 L HA -0.124 4.216 4.340 0.001 0.000 0.208 210 L C 2.218 179.232 176.870 0.240 0.000 1.077 210 L CA 2.087 57.016 54.840 0.148 0.000 0.747 210 L CB -0.781 41.377 42.059 0.165 0.000 0.896 210 L HN 0.136 nan 8.230 nan 0.000 0.432 211 T N -1.188 113.461 114.554 0.159 0.000 2.777 211 T HA -0.218 4.133 4.350 0.001 0.000 0.266 211 T C 1.756 176.543 174.700 0.145 0.000 1.040 211 T CA 1.480 63.670 62.100 0.150 0.000 1.141 211 T CB -0.157 68.747 68.868 0.060 0.000 0.868 211 T HN 0.339 nan 8.240 nan 0.000 0.444 212 Q N 0.817 120.673 119.800 0.092 0.000 2.124 212 Q HA 0.024 4.364 4.340 0.001 0.000 0.202 212 Q C 2.044 178.081 176.000 0.061 0.000 0.977 212 Q CA 1.383 57.225 55.803 0.064 0.000 0.850 212 Q CB -0.639 28.122 28.738 0.037 0.000 0.901 212 Q HN 0.509 nan 8.270 nan 0.000 0.429 213 L N -1.010 120.247 121.223 0.056 0.000 2.056 213 L HA -0.122 4.218 4.340 0.001 0.000 0.207 213 L C 2.032 178.874 176.870 -0.048 0.000 1.078 213 L CA 1.030 55.858 54.840 -0.020 0.000 0.749 213 L CB -0.429 41.584 42.059 -0.076 0.000 0.901 213 L HN 0.231 nan 8.230 nan 0.000 0.433 214 F N 0.491 120.440 119.950 -0.001 0.000 2.126 214 F HA -0.237 4.290 4.527 0.000 0.000 0.299 214 F C 2.279 178.079 175.800 -0.001 0.000 1.096 214 F CA 1.878 59.877 58.000 -0.001 0.000 1.255 214 F CB -0.639 38.361 39.000 -0.001 0.000 0.997 214 F HN 0.157 nan 8.300 nan 0.000 0.479 215 N N -0.218 118.587 118.700 0.176 0.000 2.084 215 N HA -0.190 4.550 4.740 0.001 0.000 0.190 215 N C 1.305 176.847 175.510 0.054 0.000 1.030 215 N CA 1.256 54.364 53.050 0.096 0.000 0.849 215 N CB -0.169 38.361 38.487 0.070 0.000 1.012 215 N HN 0.158 nan 8.380 nan 0.000 0.423 216 D N 0.739 121.159 120.400 0.033 0.000 2.117 216 D HA -0.158 4.483 4.640 0.001 0.000 0.197 216 D C 1.877 178.174 176.300 -0.004 0.000 0.987 216 D CA 0.920 54.925 54.000 0.007 0.000 0.829 216 D CB -0.238 40.558 40.800 -0.008 0.000 0.961 216 D HN 0.202 nan 8.370 nan 0.000 0.460 217 M N 1.054 120.642 119.600 -0.020 0.000 2.086 217 M HA -0.146 4.334 4.480 0.001 0.000 0.261 217 M C 1.877 178.177 176.300 0.000 0.000 1.067 217 M CA 1.667 56.946 55.300 -0.035 0.000 1.116 217 M CB -0.342 32.202 32.600 -0.094 0.000 1.348 217 M HN -0.022 nan 8.290 nan 0.000 0.407 218 E N -0.199 120.020 120.200 0.032 0.000 2.058 218 E HA -0.264 4.087 4.350 0.001 0.000 0.194 218 E C 1.932 178.546 176.600 0.024 0.000 0.997 218 E CA 1.827 58.252 56.400 0.041 0.000 0.801 218 E CB -0.235 29.503 29.700 0.063 0.000 0.746 218 E HN 0.706 nan 8.360 nan 0.000 0.450 219 E N 0.156 120.368 120.200 0.021 0.000 2.085 219 E HA -0.205 4.146 4.350 0.001 0.000 0.194 219 E C 2.326 178.930 176.600 0.007 0.000 0.994 219 E CA 1.173 57.581 56.400 0.013 0.000 0.801 219 E CB -0.077 29.630 29.700 0.012 0.000 0.743 219 E HN 0.345 nan 8.360 nan 0.000 0.453 220 L N 0.292 121.516 121.223 0.002 0.000 2.056 220 L HA -0.164 4.176 4.340 0.001 0.000 0.207 220 L C 2.476 179.346 176.870 -0.001 0.000 1.078 220 L CA 0.600 55.438 54.840 -0.003 0.000 0.749 220 L CB -0.307 41.746 42.059 -0.010 0.000 0.901 220 L HN 0.034 nan 8.230 nan 0.000 0.433 221 V N 0.118 120.033 119.914 0.001 0.000 2.407 221 V HA -0.282 3.839 4.120 0.001 0.000 0.248 221 V C 2.323 178.421 176.094 0.006 0.000 1.055 221 V CA 1.710 64.012 62.300 0.003 0.000 1.049 221 V CB -0.300 31.527 31.823 0.007 0.000 0.662 221 V HN 0.313 nan 8.190 nan 0.000 0.455 222 I N 0.031 120.606 120.570 0.008 0.000 2.163 222 I HA -0.292 3.879 4.170 0.001 0.000 0.243 222 I C 2.614 178.734 176.117 0.005 0.000 1.085 222 I CA 2.073 63.378 61.300 0.008 0.000 1.347 222 I CB -0.344 37.662 38.000 0.010 0.000 1.044 222 I HN 0.412 nan 8.210 nan 0.000 0.408 223 E N 0.795 120.997 120.200 0.004 0.000 2.077 223 E HA -0.281 4.070 4.350 0.001 0.000 0.193 223 E C 2.115 178.716 176.600 0.002 0.000 0.989 223 E CA 1.302 57.703 56.400 0.003 0.000 0.800 223 E CB 0.035 29.736 29.700 0.001 0.000 0.746 223 E HN 0.535 nan 8.360 nan 0.000 0.452 224 Q N -0.270 119.530 119.800 0.001 0.000 2.435 224 Q HA -0.147 4.194 4.340 0.001 0.000 0.207 224 Q C 1.912 177.913 176.000 0.001 0.000 0.956 224 Q CA 0.670 56.473 55.803 0.000 0.000 0.917 224 Q CB 0.104 28.841 28.738 -0.001 0.000 0.997 224 Q HN 0.173 nan 8.270 nan 0.000 0.497 225 Q N 1.695 121.496 119.800 0.003 0.000 2.112 225 Q HA -0.256 4.084 4.340 0.001 0.000 0.206 225 Q C 1.652 177.654 176.000 0.003 0.000 0.987 225 Q CA 1.881 57.686 55.803 0.003 0.000 0.858 225 Q CB -0.042 28.699 28.738 0.004 0.000 0.905 225 Q HN 0.443 nan 8.270 nan 0.000 0.420 226 E N -0.730 119.471 120.200 0.002 0.000 2.058 226 E HA -0.231 4.119 4.350 0.001 0.000 0.194 226 E C 1.585 178.186 176.600 0.002 0.000 0.997 226 E CA 1.356 57.757 56.400 0.002 0.000 0.801 226 E CB -0.109 29.593 29.700 0.002 0.000 0.746 226 E HN 0.485 nan 8.360 nan 0.000 0.450 227 N N 0.232 118.933 118.700 0.001 0.000 2.084 227 N HA -0.155 4.585 4.740 0.001 0.000 0.190 227 N C 2.040 177.550 175.510 0.001 0.000 1.030 227 N CA 1.537 54.587 53.050 0.001 0.000 0.849 227 N CB -0.298 38.189 38.487 0.000 0.000 1.012 227 N HN 0.101 nan 8.380 nan 0.000 0.423 228 V N 2.235 122.150 119.914 0.001 0.000 2.343 228 V HA -0.208 3.912 4.120 0.001 0.000 0.247 228 V C 1.783 177.878 176.094 0.002 0.000 1.051 228 V CA 1.680 63.981 62.300 0.001 0.000 1.036 228 V CB -0.565 31.259 31.823 0.002 0.000 0.654 228 V HN 0.147 nan 8.190 nan 0.000 0.451 229 D N 0.207 120.608 120.400 0.002 0.000 2.104 229 D HA -0.145 4.495 4.640 0.001 0.000 0.194 229 D C 2.170 178.472 176.300 0.002 0.000 0.994 229 D CA 1.466 55.467 54.000 0.002 0.000 0.830 229 D CB -0.435 40.366 40.800 0.002 0.000 0.959 229 D HN 0.326 nan 8.370 nan 0.000 0.452 230 V N 0.944 120.859 119.914 0.002 0.000 2.358 230 V HA -0.187 3.934 4.120 0.001 0.000 0.246 230 V C 2.504 178.599 176.094 0.002 0.000 1.047 230 V CA 0.995 63.296 62.300 0.002 0.000 1.035 230 V CB -0.338 31.486 31.823 0.002 0.000 0.658 230 V HN 0.173 nan 8.190 nan 0.000 0.452 231 I N 0.278 120.849 120.570 0.002 0.000 2.179 231 I HA -0.255 3.916 4.170 0.001 0.000 0.242 231 I C 2.399 178.517 176.117 0.002 0.000 1.088 231 I CA 1.946 63.246 61.300 0.002 0.000 1.357 231 I CB -0.431 37.570 38.000 0.001 0.000 1.051 231 I HN 0.339 nan 8.210 nan 0.000 0.409 232 D N 0.955 121.357 120.400 0.002 0.000 2.097 232 D HA -0.235 4.406 4.640 0.001 0.000 0.195 232 D C 2.065 178.366 176.300 0.002 0.000 0.989 232 D CA 1.415 55.416 54.000 0.002 0.000 0.827 232 D CB 0.011 40.813 40.800 0.002 0.000 0.966 232 D HN 0.005 nan 8.370 nan 0.000 0.456 233 K N 0.515 120.917 120.400 0.002 0.000 2.026 233 K HA -0.081 4.240 4.320 0.001 0.000 0.208 233 K C 1.792 178.394 176.600 0.003 0.000 1.048 233 K CA 1.363 57.651 56.287 0.003 0.000 0.929 233 K CB -0.379 32.123 32.500 0.003 0.000 0.713 233 K HN 0.033 nan 8.250 nan 0.000 0.439 234 N N 0.008 118.709 118.700 0.003 0.000 2.120 234 N HA -0.127 4.613 4.740 0.001 0.000 0.188 234 N C 1.726 177.238 175.510 0.004 0.000 1.024 234 N CA 1.475 54.527 53.050 0.003 0.000 0.852 234 N CB -0.327 38.161 38.487 0.003 0.000 1.003 234 N HN 0.036 nan 8.380 nan 0.000 0.424 235 V N 1.405 121.321 119.914 0.003 0.000 2.427 235 V HA -0.162 3.959 4.120 0.001 0.000 0.248 235 V C 2.359 178.455 176.094 0.003 0.000 1.051 235 V CA 1.443 63.745 62.300 0.003 0.000 1.048 235 V CB -0.447 31.377 31.823 0.002 0.000 0.666 235 V HN 0.383 nan 8.190 nan 0.000 0.456 236 E N 0.225 120.427 120.200 0.003 0.000 2.051 236 E HA -0.271 4.079 4.350 0.001 0.000 0.192 236 E C 1.831 178.433 176.600 0.004 0.000 0.991 236 E CA 1.698 58.099 56.400 0.003 0.000 0.799 236 E CB -0.093 29.609 29.700 0.003 0.000 0.748 236 E HN 0.577 nan 8.360 nan 0.000 0.449 237 D N 0.325 120.728 120.400 0.005 0.000 2.117 237 D HA -0.144 4.497 4.640 0.001 0.000 0.197 237 D C 1.856 178.161 176.300 0.008 0.000 0.987 237 D CA 1.374 55.378 54.000 0.006 0.000 0.829 237 D CB -0.375 40.429 40.800 0.006 0.000 0.961 237 D HN 0.327 nan 8.370 nan 0.000 0.460 238 A N 0.994 123.818 122.820 0.007 0.000 1.902 238 A HA -0.225 4.096 4.320 0.001 0.000 0.217 238 A C 2.129 179.718 177.584 0.009 0.000 1.181 238 A CA 1.576 53.617 52.037 0.008 0.000 0.623 238 A CB -0.605 18.399 19.000 0.006 0.000 0.818 238 A HN 0.124 nan 8.150 nan 0.000 0.443 239 Q N 0.025 119.828 119.800 0.006 0.000 2.061 239 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 239 Q C 2.074 178.077 176.000 0.006 0.000 0.984 239 Q CA 1.845 57.651 55.803 0.005 0.000 0.846 239 Q CB -0.360 28.380 28.738 0.003 0.000 0.902 239 Q HN 0.705 nan 8.270 nan 0.000 0.421 240 L N 0.788 122.015 121.223 0.006 0.000 2.131 240 L HA -0.199 4.142 4.340 0.001 0.000 0.210 240 L C 2.126 179.002 176.870 0.011 0.000 1.092 240 L CA 1.214 56.057 54.840 0.005 0.000 0.759 240 L CB -0.402 41.660 42.059 0.005 0.000 0.903 240 L HN 0.119 nan 8.230 nan 0.000 0.435 241 D N -0.472 119.939 120.400 0.017 0.000 2.123 241 D HA -0.117 4.524 4.640 0.001 0.000 0.200 241 D C 2.362 178.682 176.300 0.033 0.000 0.976 241 D CA 0.929 54.947 54.000 0.029 0.000 0.831 241 D CB -0.056 40.760 40.800 0.026 0.000 0.974 241 D HN 0.034 nan 8.370 nan 0.000 0.469 242 V N 0.952 120.879 119.914 0.022 0.000 2.343 242 V HA -0.232 3.888 4.120 0.001 0.000 0.247 242 V C 2.429 178.533 176.094 0.016 0.000 1.051 242 V CA 1.848 64.161 62.300 0.021 0.000 1.036 242 V CB -0.414 31.417 31.823 0.013 0.000 0.654 242 V HN 0.238 nan 8.190 nan 0.000 0.451 243 E N -0.375 119.829 120.200 0.007 0.000 2.058 243 E HA -0.271 4.080 4.350 0.001 0.000 0.194 243 E C 2.324 178.911 176.600 -0.021 0.000 0.997 243 E CA 1.508 57.904 56.400 -0.007 0.000 0.801 243 E CB -0.115 29.578 29.700 -0.011 0.000 0.746 243 E HN 0.624 nan 8.360 nan 0.000 0.450 244 Q N -0.482 119.310 119.800 -0.015 0.000 2.084 244 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 244 Q C 2.240 178.239 176.000 -0.001 0.000 0.978 244 Q CA 1.289 57.062 55.803 -0.050 0.000 0.844 244 Q CB -0.230 28.515 28.738 0.011 0.000 0.898 244 Q HN 0.442 nan 8.270 nan 0.000 0.426 245 G N 0.330 109.188 108.800 0.096 0.000 2.418 245 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 245 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 245 G C 1.542 176.497 174.900 0.091 0.000 1.158 245 G CA 0.899 46.087 45.100 0.148 0.000 0.771 245 G HN 0.218 nan 8.290 nan 0.000 0.545 246 V N 1.654 121.588 119.914 0.035 0.000 2.332 246 V HA -0.108 4.013 4.120 0.001 0.000 0.248 246 V C 3.158 179.249 176.094 -0.004 0.000 1.055 246 V CA 2.052 64.362 62.300 0.016 0.000 1.038 246 V CB -1.117 30.708 31.823 0.002 0.000 0.651 246 V HN 0.446 nan 8.190 nan 0.000 0.450 247 G N -1.024 107.743 108.800 -0.055 0.000 2.440 247 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 247 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 247 G C 1.407 176.242 174.900 -0.108 0.000 1.154 247 G CA 1.011 46.043 45.100 -0.114 0.000 0.767 247 G HN 0.566 nan 8.290 nan 0.000 0.552 248 H N 0.813 119.883 119.070 0.000 0.000 2.321 248 H HA -0.114 4.443 4.556 0.001 0.000 0.300 248 H C 3.041 178.369 175.328 0.000 0.000 1.087 248 H CA 2.017 58.065 56.048 0.000 0.000 1.319 248 H CB -0.818 28.944 29.762 0.000 0.000 1.379 248 H HN 0.525 nan 8.280 nan 0.000 0.501 249 T N -1.057 113.570 114.554 0.121 0.000 2.833 249 T HA -0.165 4.186 4.350 0.001 0.000 0.269 249 T C 1.806 176.531 174.700 0.041 0.000 1.054 249 T CA 1.681 63.821 62.100 0.066 0.000 1.135 249 T CB -0.243 68.653 68.868 0.046 0.000 0.869 249 T HN 0.219 nan 8.240 nan 0.000 0.466 250 D N 1.069 121.485 120.400 0.027 0.000 2.117 250 D HA -0.078 4.563 4.640 0.001 0.000 0.198 250 D C 2.237 178.546 176.300 0.015 0.000 0.982 250 D CA 0.893 54.900 54.000 0.012 0.000 0.828 250 D CB -0.039 40.759 40.800 -0.004 0.000 0.967 250 D HN 0.159 nan 8.370 nan 0.000 0.464 251 K N 0.411 120.823 120.400 0.021 0.000 2.097 251 K HA -0.021 4.299 4.320 0.001 0.000 0.206 251 K C 2.074 178.694 176.600 0.032 0.000 1.049 251 K CA 0.950 57.252 56.287 0.026 0.000 0.933 251 K CB -0.553 31.970 32.500 0.039 0.000 0.717 251 K HN 0.221 nan 8.250 nan 0.000 0.442 252 A N 1.255 124.100 122.820 0.042 0.000 1.858 252 A HA -0.133 4.187 4.320 0.001 0.000 0.216 252 A C 2.526 180.123 177.584 0.021 0.000 1.190 252 A CA 1.785 53.842 52.037 0.033 0.000 0.617 252 A CB -0.842 18.180 19.000 0.036 0.000 0.827 252 A HN 0.044 nan 8.150 nan 0.000 0.443 253 V N 0.322 120.248 119.914 0.019 0.000 2.324 253 V HA -0.319 3.801 4.120 0.001 0.000 0.250 253 V C 2.445 178.545 176.094 0.011 0.000 1.060 253 V CA 2.495 64.802 62.300 0.013 0.000 1.042 253 V CB -0.758 31.071 31.823 0.011 0.000 0.650 253 V HN 0.558 nan 8.190 nan 0.000 0.450 254 K N -0.300 120.106 120.400 0.011 0.000 2.211 254 K HA -0.104 4.216 4.320 0.001 0.000 0.203 254 K C 2.408 179.013 176.600 0.009 0.000 1.050 254 K CA 1.415 57.707 56.287 0.008 0.000 0.945 254 K CB -0.251 32.254 32.500 0.007 0.000 0.732 254 K HN 0.339 nan 8.250 nan 0.000 0.451 255 S N 0.632 116.339 115.700 0.012 0.000 2.402 255 S HA -0.016 4.454 4.470 0.001 0.000 0.229 255 S C 0.897 175.503 174.600 0.009 0.000 1.021 255 S CA 0.694 58.900 58.200 0.011 0.000 0.974 255 S CB 0.015 63.224 63.200 0.015 0.000 0.800 255 S HN 0.396 nan 8.310 nan 0.000 0.484 256 A N 0.000 122.825 122.820 0.008 0.000 0.000 256 A HA 0.000 4.320 4.320 0.001 0.000 0.000 256 A CA 0.000 52.041 52.037 0.006 0.000 0.000 256 A CB 0.000 19.004 19.000 0.006 0.000 0.000 256 A HN 0.000 nan 8.150 nan 0.000 0.000