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_B DATA FIRST_RESID 189 DATA SEQUENCE ALAEVQARHQ ELLKLEKSMA ELTQLFNDME ELVIEQQENV DVIDKNVEDA DATA SEQUENCE QLDVEQGVGH TDKAVKSAR 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 0.000 189 A C 0.000 177.586 177.584 0.003 0.000 0.000 189 A CA 0.000 52.038 52.037 0.002 0.000 0.000 189 A CB 0.000 19.003 19.000 0.004 0.000 0.000 190 L N 2.828 124.052 121.223 0.001 0.000 2.046 190 L HA 0.034 4.370 4.340 -0.007 0.000 0.208 190 L C 2.403 179.276 176.870 0.005 0.000 1.077 190 L CA 3.414 58.254 54.840 -0.000 0.000 0.747 190 L CB -0.640 41.417 42.059 -0.003 0.000 0.896 190 L HN 1.012 nan 8.230 nan 0.000 0.432 191 A N -0.720 122.104 122.820 0.007 0.000 1.908 191 A HA -0.243 4.073 4.320 -0.007 0.000 0.218 191 A C 2.189 179.782 177.584 0.016 0.000 1.181 191 A CA 1.953 53.996 52.037 0.011 0.000 0.627 191 A CB -0.638 18.367 19.000 0.009 0.000 0.818 191 A HN 0.623 nan 8.150 nan 0.000 0.445 192 E N -0.311 119.897 120.200 0.013 0.000 2.072 192 E HA -0.123 4.223 4.350 -0.007 0.000 0.191 192 E C 2.088 178.702 176.600 0.023 0.000 0.985 192 E CA 1.516 57.926 56.400 0.016 0.000 0.801 192 E CB -0.339 29.368 29.700 0.012 0.000 0.750 192 E HN 0.626 nan 8.360 nan 0.000 0.452 193 V N -0.762 119.164 119.914 0.020 0.000 2.515 193 V HA -0.245 3.871 4.120 -0.007 0.000 0.250 193 V C 2.001 178.125 176.094 0.050 0.000 1.058 193 V CA 1.510 63.826 62.300 0.027 0.000 1.064 193 V CB -0.674 31.154 31.823 0.008 0.000 0.675 193 V HN 0.142 nan 8.190 nan 0.000 0.461 194 Q N 0.705 120.530 119.800 0.042 0.000 2.119 194 Q HA -0.036 4.299 4.340 -0.007 0.000 0.201 194 Q C 2.508 178.559 176.000 0.085 0.000 0.972 194 Q CA 1.775 57.617 55.803 0.066 0.000 0.847 194 Q CB -0.404 28.357 28.738 0.039 0.000 0.903 194 Q HN 0.760 nan 8.270 nan 0.000 0.433 195 A N 1.294 124.146 122.820 0.053 0.000 1.898 195 A HA -0.210 4.106 4.320 -0.007 0.000 0.216 195 A C 2.026 179.636 177.584 0.042 0.000 1.181 195 A CA 1.473 53.534 52.037 0.040 0.000 0.620 195 A CB -0.509 18.506 19.000 0.025 0.000 0.819 195 A HN 0.235 nan 8.150 nan 0.000 0.442 196 R N -1.371 119.160 120.500 0.051 0.000 2.081 196 R HA -0.228 4.107 4.340 -0.007 0.000 0.235 196 R C 2.160 178.498 176.300 0.064 0.000 1.131 196 R CA 1.979 58.107 56.100 0.047 0.000 0.960 196 R CB -0.513 29.815 30.300 0.047 0.000 0.856 196 R HN 0.696 nan 8.270 nan 0.000 0.436 197 H N 0.581 119.652 119.070 0.002 0.000 2.352 197 H HA -0.115 4.437 4.556 -0.007 0.000 0.299 197 H C 1.942 177.271 175.328 0.002 0.000 1.097 197 H CA 2.359 58.408 56.048 0.002 0.000 1.311 197 H CB -0.022 29.741 29.762 0.002 0.000 1.377 197 H HN 0.347 nan 8.280 nan 0.000 0.504 198 Q N -0.100 119.679 119.800 -0.034 0.000 2.084 198 Q HA -0.172 4.163 4.340 -0.007 0.000 0.202 198 Q C 2.225 178.170 176.000 -0.092 0.000 0.978 198 Q CA 1.762 57.515 55.803 -0.083 0.000 0.844 198 Q CB 0.002 28.733 28.738 -0.011 0.000 0.898 198 Q HN 0.669 nan 8.270 nan 0.000 0.426 199 E N 0.550 120.718 120.200 -0.053 0.000 2.077 199 E HA -0.174 4.172 4.350 -0.007 0.000 0.193 199 E C 1.965 178.526 176.600 -0.065 0.000 0.989 199 E CA 0.945 57.319 56.400 -0.043 0.000 0.800 199 E CB -0.066 29.623 29.700 -0.018 0.000 0.746 199 E HN 0.302 nan 8.360 nan 0.000 0.452 200 L N 0.523 121.692 121.223 -0.090 0.000 2.093 200 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 200 L C 2.373 179.162 176.870 -0.135 0.000 1.085 200 L CA 0.701 55.486 54.840 -0.092 0.000 0.755 200 L CB -0.338 41.682 42.059 -0.064 0.000 0.904 200 L HN 0.185 nan 8.230 nan 0.000 0.435 201 L N -0.025 121.058 121.223 -0.234 0.000 2.083 201 L HA -0.234 4.102 4.340 -0.007 0.000 0.209 201 L C 2.693 179.502 176.870 -0.102 0.000 1.083 201 L CA 1.349 56.070 54.840 -0.199 0.000 0.752 201 L CB -0.493 41.411 42.059 -0.258 0.000 0.899 201 L HN 0.277 nan 8.230 nan 0.000 0.433 202 K N 0.467 120.816 120.400 -0.084 0.000 2.057 202 K HA -0.228 4.088 4.320 -0.007 0.000 0.207 202 K C 2.174 178.753 176.600 -0.035 0.000 1.049 202 K CA 1.255 57.513 56.287 -0.048 0.000 0.931 202 K CB -0.078 32.399 32.500 -0.038 0.000 0.714 202 K HN 0.051 nan 8.250 nan 0.000 0.440 203 L N 1.853 123.054 121.223 -0.037 0.000 2.046 203 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 203 L C 2.292 179.151 176.870 -0.018 0.000 1.077 203 L CA 1.878 56.705 54.840 -0.022 0.000 0.747 203 L CB -0.430 41.616 42.059 -0.022 0.000 0.896 203 L HN 0.307 nan 8.230 nan 0.000 0.432 204 E N -0.661 119.521 120.200 -0.029 0.000 2.077 204 E HA -0.297 4.049 4.350 -0.007 0.000 0.193 204 E C 2.265 178.858 176.600 -0.012 0.000 0.989 204 E CA 1.317 57.705 56.400 -0.020 0.000 0.800 204 E CB -0.089 29.593 29.700 -0.029 0.000 0.746 204 E HN 0.446 nan 8.360 nan 0.000 0.452 205 K N 0.040 120.429 120.400 -0.018 0.000 2.057 205 K HA -0.125 4.191 4.320 -0.007 0.000 0.207 205 K C 2.235 178.835 176.600 -0.000 0.000 1.049 205 K CA 1.645 57.926 56.287 -0.010 0.000 0.931 205 K CB -0.037 32.454 32.500 -0.015 0.000 0.714 205 K HN -0.010 nan 8.250 nan 0.000 0.440 206 S N 0.773 116.473 115.700 -0.000 0.000 2.368 206 S HA -0.155 4.311 4.470 -0.007 0.000 0.224 206 S C 1.717 176.330 174.600 0.021 0.000 1.029 206 S CA 1.416 59.621 58.200 0.009 0.000 0.988 206 S CB -0.214 62.990 63.200 0.007 0.000 0.838 206 S HN 0.305 nan 8.310 nan 0.000 0.462 207 M N 2.313 121.924 119.600 0.018 0.000 2.159 207 M HA 0.040 4.516 4.480 -0.007 0.000 0.263 207 M C 1.957 178.277 176.300 0.035 0.000 1.063 207 M CA 1.344 56.660 55.300 0.028 0.000 1.110 207 M CB -0.882 31.726 32.600 0.014 0.000 1.374 207 M HN 0.247 nan 8.290 nan 0.000 0.411 208 A N -0.457 122.376 122.820 0.023 0.000 1.883 208 A HA -0.251 4.065 4.320 -0.007 0.000 0.217 208 A C 2.157 179.760 177.584 0.033 0.000 1.186 208 A CA 2.131 54.183 52.037 0.024 0.000 0.624 208 A CB -1.050 17.959 19.000 0.014 0.000 0.822 208 A HN 0.702 nan 8.150 nan 0.000 0.444 209 E N -0.700 119.517 120.200 0.029 0.000 2.077 209 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 209 E C 1.899 178.528 176.600 0.047 0.000 0.989 209 E CA 1.324 57.741 56.400 0.028 0.000 0.800 209 E CB -0.197 29.513 29.700 0.016 0.000 0.746 209 E HN 0.436 nan 8.360 nan 0.000 0.452 210 L N 0.868 122.134 121.223 0.071 0.000 2.056 210 L HA -0.118 4.218 4.340 -0.007 0.000 0.207 210 L C 2.251 179.257 176.870 0.226 0.000 1.078 210 L CA 2.121 57.041 54.840 0.133 0.000 0.749 210 L CB -0.789 41.365 42.059 0.159 0.000 0.901 210 L HN 0.103 nan 8.230 nan 0.000 0.433 211 T N -1.106 113.546 114.554 0.164 0.000 2.788 211 T HA -0.226 4.120 4.350 -0.007 0.000 0.268 211 T C 1.759 176.544 174.700 0.141 0.000 1.044 211 T CA 1.503 63.698 62.100 0.157 0.000 1.139 211 T CB -0.188 68.722 68.868 0.069 0.000 0.867 211 T HN 0.343 nan 8.240 nan 0.000 0.454 212 Q N 0.878 120.731 119.800 0.088 0.000 2.084 212 Q HA 0.023 4.359 4.340 -0.007 0.000 0.202 212 Q C 2.065 178.097 176.000 0.053 0.000 0.978 212 Q CA 1.390 57.228 55.803 0.059 0.000 0.844 212 Q CB -0.668 28.090 28.738 0.034 0.000 0.898 212 Q HN 0.515 nan 8.270 nan 0.000 0.426 213 L N -0.934 120.312 121.223 0.039 0.000 2.017 213 L HA -0.145 4.191 4.340 -0.007 0.000 0.208 213 L C 2.077 178.914 176.870 -0.055 0.000 1.073 213 L CA 1.142 55.960 54.840 -0.037 0.000 0.745 213 L CB -0.470 41.526 42.059 -0.105 0.000 0.894 213 L HN 0.223 nan 8.230 nan 0.000 0.432 214 F N 0.437 120.386 119.950 -0.002 0.000 2.134 214 F HA -0.225 4.298 4.527 -0.007 0.000 0.299 214 F C 2.292 178.091 175.800 -0.001 0.000 1.097 214 F CA 1.852 59.851 58.000 -0.001 0.000 1.264 214 F CB -0.681 38.318 39.000 -0.001 0.000 1.001 214 F HN 0.139 nan 8.300 nan 0.000 0.479 215 N N -0.196 118.613 118.700 0.181 0.000 2.084 215 N HA -0.198 4.538 4.740 -0.007 0.000 0.190 215 N C 1.329 176.875 175.510 0.059 0.000 1.030 215 N CA 1.347 54.457 53.050 0.100 0.000 0.849 215 N CB -0.163 38.367 38.487 0.071 0.000 1.012 215 N HN 0.148 nan 8.380 nan 0.000 0.423 216 D N 0.576 120.999 120.400 0.038 0.000 2.117 216 D HA -0.149 4.486 4.640 -0.007 0.000 0.197 216 D C 1.859 178.161 176.300 0.004 0.000 0.987 216 D CA 0.837 54.844 54.000 0.013 0.000 0.829 216 D CB -0.218 40.580 40.800 -0.003 0.000 0.961 216 D HN 0.210 nan 8.370 nan 0.000 0.460 217 M N 1.044 120.640 119.600 -0.006 0.000 2.086 217 M HA -0.152 4.323 4.480 -0.007 0.000 0.261 217 M C 1.875 178.184 176.300 0.015 0.000 1.067 217 M CA 1.657 56.947 55.300 -0.017 0.000 1.116 217 M CB -0.301 32.261 32.600 -0.064 0.000 1.348 217 M HN -0.037 nan 8.290 nan 0.000 0.407 218 E N -0.210 120.018 120.200 0.047 0.000 2.058 218 E HA -0.256 4.090 4.350 -0.007 0.000 0.194 218 E C 1.874 178.491 176.600 0.029 0.000 0.997 218 E CA 1.850 58.279 56.400 0.049 0.000 0.801 218 E CB -0.203 29.536 29.700 0.065 0.000 0.746 218 E HN 0.705 nan 8.360 nan 0.000 0.450 219 E N 0.237 120.452 120.200 0.025 0.000 2.085 219 E HA -0.201 4.144 4.350 -0.007 0.000 0.194 219 E C 2.335 178.941 176.600 0.010 0.000 0.994 219 E CA 1.093 57.502 56.400 0.017 0.000 0.801 219 E CB -0.100 29.608 29.700 0.015 0.000 0.743 219 E HN 0.341 nan 8.360 nan 0.000 0.453 220 L N 0.466 121.693 121.223 0.006 0.000 2.093 220 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 220 L C 2.443 179.314 176.870 0.003 0.000 1.085 220 L CA 0.611 55.452 54.840 0.001 0.000 0.755 220 L CB -0.245 41.811 42.059 -0.005 0.000 0.904 220 L HN 0.028 nan 8.230 nan 0.000 0.435 221 V N -0.095 119.822 119.914 0.006 0.000 2.548 221 V HA -0.237 3.879 4.120 -0.007 0.000 0.249 221 V C 2.281 178.381 176.094 0.009 0.000 1.055 221 V CA 1.455 63.759 62.300 0.008 0.000 1.065 221 V CB -0.199 31.631 31.823 0.012 0.000 0.681 221 V HN 0.312 nan 8.190 nan 0.000 0.462 222 I N 0.150 120.727 120.570 0.011 0.000 2.226 222 I HA -0.272 3.894 4.170 -0.007 0.000 0.245 222 I C 2.610 178.731 176.117 0.007 0.000 1.100 222 I CA 1.992 63.298 61.300 0.010 0.000 1.374 222 I CB -0.314 37.693 38.000 0.012 0.000 1.057 222 I HN 0.422 nan 8.210 nan 0.000 0.413 223 E N 0.929 121.133 120.200 0.006 0.000 2.077 223 E HA -0.285 4.061 4.350 -0.007 0.000 0.193 223 E C 2.135 178.737 176.600 0.003 0.000 0.989 223 E CA 1.332 57.734 56.400 0.004 0.000 0.800 223 E CB -0.004 29.698 29.700 0.003 0.000 0.746 223 E HN 0.532 nan 8.360 nan 0.000 0.452 224 Q N -0.144 119.658 119.800 0.003 0.000 2.364 224 Q HA -0.187 4.149 4.340 -0.007 0.000 0.207 224 Q C 1.998 177.999 176.000 0.003 0.000 0.970 224 Q CA 1.020 56.824 55.803 0.002 0.000 0.888 224 Q CB 0.027 28.765 28.738 0.001 0.000 0.951 224 Q HN 0.193 nan 8.270 nan 0.000 0.469 225 Q N 1.463 121.266 119.800 0.004 0.000 2.135 225 Q HA -0.219 4.117 4.340 -0.007 0.000 0.204 225 Q C 1.257 177.260 176.000 0.003 0.000 0.981 225 Q CA 1.713 57.518 55.803 0.004 0.000 0.856 225 Q CB 0.102 28.843 28.738 0.005 0.000 0.902 225 Q HN 0.426 nan 8.270 nan 0.000 0.425 226 E N -0.396 119.806 120.200 0.003 0.000 2.077 226 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 226 E C 1.812 178.413 176.600 0.002 0.000 0.989 226 E CA 1.385 57.786 56.400 0.003 0.000 0.800 226 E CB -0.225 29.476 29.700 0.003 0.000 0.746 226 E HN 0.548 nan 8.360 nan 0.000 0.452 227 N N 0.339 119.040 118.700 0.002 0.000 2.084 227 N HA -0.146 4.590 4.740 -0.007 0.000 0.190 227 N C 1.871 177.382 175.510 0.002 0.000 1.030 227 N CA 1.233 54.283 53.050 0.001 0.000 0.849 227 N CB -0.081 38.406 38.487 0.001 0.000 1.012 227 N HN -0.073 nan 8.380 nan 0.000 0.423 228 V N 1.469 121.384 119.914 0.002 0.000 2.343 228 V HA -0.228 3.888 4.120 -0.007 0.000 0.247 228 V C 1.499 177.594 176.094 0.002 0.000 1.051 228 V CA 1.703 64.004 62.300 0.002 0.000 1.036 228 V CB -0.544 31.280 31.823 0.002 0.000 0.654 228 V HN 0.275 nan 8.190 nan 0.000 0.451 229 D N 0.223 120.624 120.400 0.002 0.000 2.092 229 D HA -0.154 4.482 4.640 -0.007 0.000 0.193 229 D C 2.173 178.475 176.300 0.002 0.000 0.994 229 D CA 1.529 55.530 54.000 0.002 0.000 0.828 229 D CB -0.529 40.273 40.800 0.003 0.000 0.963 229 D HN 0.309 nan 8.370 nan 0.000 0.450 230 V N 0.979 120.894 119.914 0.002 0.000 2.343 230 V HA -0.211 3.905 4.120 -0.007 0.000 0.247 230 V C 2.513 178.608 176.094 0.002 0.000 1.051 230 V CA 1.109 63.410 62.300 0.002 0.000 1.036 230 V CB -0.389 31.436 31.823 0.002 0.000 0.654 230 V HN 0.191 nan 8.190 nan 0.000 0.451 231 I N 0.240 120.811 120.570 0.002 0.000 2.163 231 I HA -0.262 3.904 4.170 -0.007 0.000 0.243 231 I C 2.419 178.537 176.117 0.001 0.000 1.085 231 I CA 2.021 63.322 61.300 0.001 0.000 1.347 231 I CB -0.460 37.541 38.000 0.001 0.000 1.044 231 I HN 0.350 nan 8.210 nan 0.000 0.408 232 D N 1.050 121.451 120.400 0.002 0.000 2.104 232 D HA -0.253 4.382 4.640 -0.007 0.000 0.194 232 D C 2.135 178.436 176.300 0.001 0.000 0.994 232 D CA 1.527 55.528 54.000 0.001 0.000 0.830 232 D CB -0.041 40.760 40.800 0.002 0.000 0.959 232 D HN 0.163 nan 8.370 nan 0.000 0.452 233 K N -0.224 120.177 120.400 0.002 0.000 2.026 233 K HA -0.147 4.169 4.320 -0.007 0.000 0.208 233 K C 1.865 178.467 176.600 0.002 0.000 1.048 233 K CA 1.339 57.627 56.287 0.002 0.000 0.929 233 K CB 0.010 32.511 32.500 0.002 0.000 0.713 233 K HN 0.021 nan 8.250 nan 0.000 0.439 234 N N 0.419 119.120 118.700 0.002 0.000 2.142 234 N HA -0.129 4.606 4.740 -0.007 0.000 0.186 234 N C 1.787 177.298 175.510 0.002 0.000 1.023 234 N CA 1.240 54.291 53.050 0.003 0.000 0.852 234 N CB -0.318 38.171 38.487 0.002 0.000 0.998 234 N HN 0.022 nan 8.380 nan 0.000 0.424 235 V N 1.431 121.347 119.914 0.002 0.000 2.427 235 V HA -0.173 3.943 4.120 -0.007 0.000 0.248 235 V C 2.360 178.454 176.094 0.001 0.000 1.051 235 V CA 1.535 63.836 62.300 0.002 0.000 1.048 235 V CB -0.463 31.360 31.823 0.001 0.000 0.666 235 V HN 0.395 nan 8.190 nan 0.000 0.456 236 E N 0.197 120.397 120.200 0.001 0.000 2.051 236 E HA -0.266 4.080 4.350 -0.007 0.000 0.192 236 E C 1.830 178.430 176.600 0.001 0.000 0.991 236 E CA 1.655 58.056 56.400 0.000 0.000 0.799 236 E CB -0.103 29.598 29.700 0.000 0.000 0.748 236 E HN 0.575 nan 8.360 nan 0.000 0.449 237 D N 0.447 120.848 120.400 0.002 0.000 2.117 237 D HA -0.153 4.482 4.640 -0.007 0.000 0.197 237 D C 1.868 178.170 176.300 0.004 0.000 0.987 237 D CA 1.481 55.483 54.000 0.003 0.000 0.829 237 D CB -0.434 40.368 40.800 0.004 0.000 0.961 237 D HN 0.335 nan 8.370 nan 0.000 0.460 238 A N 0.920 123.742 122.820 0.004 0.000 1.902 238 A HA -0.228 4.087 4.320 -0.007 0.000 0.217 238 A C 2.120 179.706 177.584 0.003 0.000 1.181 238 A CA 1.626 53.666 52.037 0.004 0.000 0.623 238 A CB -0.612 18.390 19.000 0.004 0.000 0.818 238 A HN 0.124 nan 8.150 nan 0.000 0.443 239 Q N 0.015 119.816 119.800 0.001 0.000 2.096 239 Q HA -0.149 4.187 4.340 -0.007 0.000 0.204 239 Q C 2.051 178.048 176.000 -0.004 0.000 0.982 239 Q CA 1.819 57.621 55.803 -0.002 0.000 0.850 239 Q CB -0.356 28.381 28.738 -0.002 0.000 0.901 239 Q HN 0.708 nan 8.270 nan 0.000 0.422 240 L N 0.663 121.883 121.223 -0.004 0.000 2.093 240 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 240 L C 2.114 178.980 176.870 -0.006 0.000 1.085 240 L CA 1.194 56.030 54.840 -0.007 0.000 0.755 240 L CB -0.385 41.672 42.059 -0.004 0.000 0.904 240 L HN 0.096 nan 8.230 nan 0.000 0.435 241 D N -0.423 119.978 120.400 0.002 0.000 2.144 241 D HA -0.124 4.512 4.640 -0.007 0.000 0.200 241 D C 2.357 178.663 176.300 0.010 0.000 0.978 241 D CA 0.951 54.958 54.000 0.011 0.000 0.833 241 D CB -0.078 40.733 40.800 0.019 0.000 0.961 241 D HN 0.040 nan 8.370 nan 0.000 0.470 242 V N 0.926 120.842 119.914 0.005 0.000 2.343 242 V HA -0.227 3.889 4.120 -0.007 0.000 0.247 242 V C 2.428 178.516 176.094 -0.010 0.000 1.051 242 V CA 1.817 64.119 62.300 0.003 0.000 1.036 242 V CB -0.432 31.392 31.823 0.002 0.000 0.654 242 V HN 0.237 nan 8.190 nan 0.000 0.451 243 E N -0.114 120.075 120.200 -0.019 0.000 2.085 243 E HA -0.292 4.053 4.350 -0.007 0.000 0.194 243 E C 2.266 178.825 176.600 -0.069 0.000 0.994 243 E CA 1.698 58.077 56.400 -0.036 0.000 0.801 243 E CB -0.117 29.564 29.700 -0.032 0.000 0.743 243 E HN 0.691 nan 8.360 nan 0.000 0.453 244 Q N -0.383 119.371 119.800 -0.077 0.000 2.084 244 Q HA -0.118 4.218 4.340 -0.007 0.000 0.202 244 Q C 2.295 178.167 176.000 -0.212 0.000 0.978 244 Q CA 1.267 56.970 55.803 -0.166 0.000 0.844 244 Q CB -0.281 28.403 28.738 -0.091 0.000 0.898 244 Q HN 0.440 nan 8.270 nan 0.000 0.426 245 G N 0.373 109.158 108.800 -0.024 0.000 2.446 245 G HA2 -0.238 3.717 3.960 -0.007 0.000 0.217 245 G HA3 -0.238 3.717 3.960 -0.007 0.000 0.217 245 G C 1.519 176.438 174.900 0.031 0.000 1.168 245 G CA 0.975 46.120 45.100 0.075 0.000 0.771 245 G HN 0.219 nan 8.290 nan 0.000 0.551 246 V N 1.636 121.543 119.914 -0.012 0.000 2.343 246 V HA -0.098 4.018 4.120 -0.007 0.000 0.247 246 V C 3.147 179.221 176.094 -0.033 0.000 1.051 246 V CA 1.973 64.266 62.300 -0.012 0.000 1.036 246 V CB -1.078 30.734 31.823 -0.018 0.000 0.654 246 V HN 0.451 nan 8.190 nan 0.000 0.451 247 G N -0.976 107.762 108.800 -0.102 0.000 2.440 247 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.218 247 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.218 247 G C 1.391 176.231 174.900 -0.101 0.000 1.154 247 G CA 0.972 45.990 45.100 -0.138 0.000 0.767 247 G HN 0.570 nan 8.290 nan 0.000 0.552 248 H N 0.762 119.832 119.070 0.000 0.000 2.357 248 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 248 H C 3.016 178.344 175.328 0.000 0.000 1.082 248 H CA 1.866 57.914 56.048 0.000 0.000 1.342 248 H CB -0.840 28.922 29.762 0.000 0.000 1.389 248 H HN 0.520 nan 8.280 nan 0.000 0.511 249 T N -1.143 113.482 114.554 0.118 0.000 2.867 249 T HA -0.143 4.203 4.350 -0.007 0.000 0.268 249 T C 1.807 176.532 174.700 0.042 0.000 1.057 249 T CA 1.498 63.637 62.100 0.065 0.000 1.136 249 T CB -0.152 68.742 68.868 0.044 0.000 0.874 249 T HN 0.140 nan 8.240 nan 0.000 0.466 250 D N 1.509 121.927 120.400 0.030 0.000 2.084 250 D HA -0.070 4.566 4.640 -0.007 0.000 0.194 250 D C 2.228 178.543 176.300 0.024 0.000 0.990 250 D CA 1.170 55.180 54.000 0.017 0.000 0.826 250 D CB -0.127 40.675 40.800 0.002 0.000 0.971 250 D HN 0.441 nan 8.370 nan 0.000 0.453 251 K N 0.109 120.531 120.400 0.037 0.000 2.097 251 K HA -0.048 4.268 4.320 -0.007 0.000 0.206 251 K C 2.205 178.827 176.600 0.038 0.000 1.049 251 K CA 1.028 57.339 56.287 0.041 0.000 0.933 251 K CB -0.170 32.368 32.500 0.063 0.000 0.717 251 K HN 0.122 nan 8.250 nan 0.000 0.442 252 A N 1.293 124.140 122.820 0.045 0.000 1.908 252 A HA -0.131 4.184 4.320 -0.007 0.000 0.218 252 A C 2.422 180.018 177.584 0.020 0.000 1.181 252 A CA 1.458 53.513 52.037 0.030 0.000 0.627 252 A CB -0.696 18.323 19.000 0.031 0.000 0.818 252 A HN 0.075 nan 8.150 nan 0.000 0.445 253 V N -0.000 119.926 119.914 0.020 0.000 2.358 253 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 253 V C 2.558 178.659 176.094 0.012 0.000 1.047 253 V CA 2.407 64.715 62.300 0.014 0.000 1.035 253 V CB -0.579 31.252 31.823 0.013 0.000 0.658 253 V HN 0.614 nan 8.190 nan 0.000 0.452 254 K N 0.613 121.020 120.400 0.013 0.000 2.063 254 K HA -0.151 4.165 4.320 -0.007 0.000 0.208 254 K C 2.278 178.884 176.600 0.010 0.000 1.048 254 K CA 2.052 58.345 56.287 0.011 0.000 0.928 254 K CB -0.480 32.027 32.500 0.012 0.000 0.713 254 K HN 0.465 nan 8.250 nan 0.000 0.442 255 S N -0.089 115.618 115.700 0.012 0.000 2.357 255 S HA -0.022 4.444 4.470 -0.007 0.000 0.221 255 S C 2.013 176.617 174.600 0.007 0.000 1.031 255 S CA 0.912 59.117 58.200 0.009 0.000 0.982 255 S CB -0.358 62.848 63.200 0.010 0.000 0.853 255 S HN 0.493 nan 8.310 nan 0.000 0.458 256 A N 1.900 124.724 122.820 0.007 0.000 2.019 256 A HA -0.028 4.287 4.320 -0.007 0.000 0.219 256 A C 1.422 179.009 177.584 0.005 0.000 1.164 256 A CA 0.799 52.839 52.037 0.006 0.000 0.644 256 A CB -0.306 18.698 19.000 0.006 0.000 0.805 256 A HN 0.373 nan 8.150 nan 0.000 0.449 257 R N 0.000 120.503 120.500 0.005 0.000 2.786 257 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 257 R CA 0.000 56.103 56.100 0.004 0.000 0.921 257 R CB 0.000 30.303 30.300 0.005 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535