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 2hkq_1_A DATA FIRST_RESID 192 DATA SEQUENCE EAAELMQQVN VLKLTVEDLE KERDFYFGKL RNIELICQEN EGENDPVLQR DATA SEQUENCE IVDILYATDE GFVI 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.599 176.600 -0.001 0.000 1.382 192 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 192 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 193 A N 1.182 124.001 122.820 -0.001 0.000 1.865 193 A HA -0.095 4.230 4.320 0.008 0.000 0.217 193 A C 2.315 179.898 177.584 -0.001 0.000 1.191 193 A CA 2.138 54.175 52.037 -0.001 0.000 0.623 193 A CB -0.654 18.345 19.000 -0.001 0.000 0.826 193 A HN 0.315 nan 8.150 nan 0.000 0.444 194 A N -0.692 122.127 122.820 -0.001 0.000 1.917 194 A HA -0.218 4.107 4.320 0.008 0.000 0.219 194 A C 1.964 179.548 177.584 -0.001 0.000 1.182 194 A CA 2.332 54.369 52.037 -0.001 0.000 0.633 194 A CB -0.561 18.439 19.000 -0.001 0.000 0.819 194 A HN 0.528 nan 8.150 nan 0.000 0.448 195 E N -0.081 120.118 120.200 -0.001 0.000 2.051 195 E HA -0.123 4.232 4.350 0.008 0.000 0.192 195 E C 1.915 178.514 176.600 -0.001 0.000 0.991 195 E CA 1.243 57.642 56.400 -0.001 0.000 0.799 195 E CB -0.352 29.348 29.700 -0.001 0.000 0.748 195 E HN 0.613 nan 8.360 nan 0.000 0.449 196 L N -0.490 120.732 121.223 -0.001 0.000 2.083 196 L HA -0.167 4.178 4.340 0.008 0.000 0.209 196 L C 2.531 179.400 176.870 -0.001 0.000 1.083 196 L CA 1.058 55.897 54.840 -0.001 0.000 0.752 196 L CB -0.325 41.733 42.059 -0.001 0.000 0.899 196 L HN 0.248 nan 8.230 nan 0.000 0.433 197 M N -1.053 118.546 119.600 -0.002 0.000 2.117 197 M HA -0.256 4.229 4.480 0.008 0.000 0.262 197 M C 2.359 178.658 176.300 -0.002 0.000 1.065 197 M CA 1.809 57.108 55.300 -0.002 0.000 1.114 197 M CB -0.320 32.279 32.600 -0.002 0.000 1.361 197 M HN 0.245 nan 8.290 nan 0.000 0.408 198 Q N -0.274 119.525 119.800 -0.002 0.000 2.050 198 Q HA -0.260 4.085 4.340 0.008 0.000 0.202 198 Q C 2.102 178.101 176.000 -0.002 0.000 0.980 198 Q CA 1.636 57.438 55.803 -0.002 0.000 0.840 198 Q CB -0.234 28.503 28.738 -0.002 0.000 0.898 198 Q HN 0.546 nan 8.270 nan 0.000 0.424 199 Q N 0.125 119.924 119.800 -0.001 0.000 2.077 199 Q HA -0.193 4.152 4.340 0.008 0.000 0.206 199 Q C 2.099 178.098 176.000 -0.001 0.000 0.989 199 Q CA 1.639 57.442 55.803 -0.001 0.000 0.853 199 Q CB 0.040 28.777 28.738 -0.001 0.000 0.907 199 Q HN 0.222 nan 8.270 nan 0.000 0.418 200 V N 1.168 121.081 119.914 -0.002 0.000 2.255 200 V HA -0.300 3.825 4.120 0.008 0.000 0.247 200 V C 2.122 178.214 176.094 -0.002 0.000 1.051 200 V CA 2.127 64.426 62.300 -0.002 0.000 1.018 200 V CB -0.876 30.946 31.823 -0.002 0.000 0.641 200 V HN 0.519 nan 8.190 nan 0.000 0.445 201 N N 0.077 118.776 118.700 -0.003 0.000 2.104 201 N HA -0.161 4.584 4.740 0.008 0.000 0.190 201 N C 1.570 177.078 175.510 -0.003 0.000 1.024 201 N CA 1.739 54.787 53.050 -0.003 0.000 0.853 201 N CB -0.263 38.222 38.487 -0.003 0.000 1.008 201 N HN 0.250 nan 8.380 nan 0.000 0.424 202 V N 0.669 120.582 119.914 -0.002 0.000 2.343 202 V HA -0.193 3.932 4.120 0.008 0.000 0.247 202 V C 2.298 178.391 176.094 -0.002 0.000 1.051 202 V CA 1.409 63.707 62.300 -0.002 0.000 1.036 202 V CB -0.565 31.257 31.823 -0.001 0.000 0.654 202 V HN 0.358 nan 8.190 nan 0.000 0.451 203 L N -0.716 120.506 121.223 -0.001 0.000 2.093 203 L HA -0.186 4.159 4.340 0.008 0.000 0.208 203 L C 2.559 179.428 176.870 -0.001 0.000 1.085 203 L CA 1.611 56.451 54.840 -0.001 0.000 0.755 203 L CB -0.528 41.531 42.059 -0.001 0.000 0.904 203 L HN 0.265 nan 8.230 nan 0.000 0.435 204 K N 0.093 120.492 120.400 -0.003 0.000 2.026 204 K HA -0.147 4.178 4.320 0.008 0.000 0.208 204 K C 2.077 178.674 176.600 -0.004 0.000 1.048 204 K CA 1.224 57.509 56.287 -0.004 0.000 0.929 204 K CB -0.210 32.288 32.500 -0.004 0.000 0.713 204 K HN 0.194 nan 8.250 nan 0.000 0.439 205 L N 0.500 121.721 121.223 -0.005 0.000 2.042 205 L HA -0.230 4.116 4.340 0.008 0.000 0.210 205 L C 2.385 179.252 176.870 -0.005 0.000 1.076 205 L CA 1.386 56.222 54.840 -0.006 0.000 0.749 205 L CB -0.864 41.191 42.059 -0.006 0.000 0.893 205 L HN 0.245 nan 8.230 nan 0.000 0.432 206 T N -0.585 113.967 114.554 -0.002 0.000 2.708 206 T HA -0.154 4.201 4.350 0.008 0.000 0.266 206 T C 2.038 176.739 174.700 0.003 0.000 1.037 206 T CA 1.355 63.455 62.100 0.001 0.000 1.146 206 T CB -0.256 68.614 68.868 0.004 0.000 0.865 206 T HN 0.053 nan 8.240 nan 0.000 0.435 207 V N 1.577 121.492 119.914 0.001 0.000 2.287 207 V HA -0.220 3.905 4.120 0.008 0.000 0.248 207 V C 2.480 178.574 176.094 -0.001 0.000 1.053 207 V CA 1.856 64.156 62.300 0.001 0.000 1.027 207 V CB -0.633 31.189 31.823 -0.002 0.000 0.646 207 V HN 0.561 nan 8.190 nan 0.000 0.447 208 E N -0.177 120.021 120.200 -0.005 0.000 2.077 208 E HA -0.236 4.119 4.350 0.008 0.000 0.193 208 E C 1.988 178.581 176.600 -0.011 0.000 0.989 208 E CA 1.514 57.909 56.400 -0.008 0.000 0.800 208 E CB -0.243 29.451 29.700 -0.010 0.000 0.746 208 E HN 0.597 nan 8.360 nan 0.000 0.452 209 D N 0.728 121.122 120.400 -0.011 0.000 2.104 209 D HA -0.149 4.496 4.640 0.008 0.000 0.194 209 D C 2.037 178.333 176.300 -0.007 0.000 0.994 209 D CA 0.887 54.878 54.000 -0.015 0.000 0.830 209 D CB -0.244 40.550 40.800 -0.011 0.000 0.959 209 D HN 0.136 nan 8.370 nan 0.000 0.452 210 L N 0.653 121.881 121.223 0.008 0.000 2.093 210 L HA -0.143 4.203 4.340 0.008 0.000 0.208 210 L C 2.339 179.223 176.870 0.023 0.000 1.085 210 L CA 1.086 55.941 54.840 0.025 0.000 0.755 210 L CB -0.279 41.797 42.059 0.029 0.000 0.904 210 L HN 0.015 nan 8.230 nan 0.000 0.435 211 E N 0.043 120.248 120.200 0.009 0.000 2.077 211 E HA -0.240 4.115 4.350 0.008 0.000 0.193 211 E C 2.185 178.789 176.600 0.007 0.000 0.989 211 E CA 1.183 57.586 56.400 0.006 0.000 0.800 211 E CB 0.051 29.750 29.700 -0.003 0.000 0.746 211 E HN 0.416 nan 8.360 nan 0.000 0.452 212 K N 0.621 121.017 120.400 -0.007 0.000 2.057 212 K HA -0.177 4.148 4.320 0.008 0.000 0.206 212 K C 2.194 178.776 176.600 -0.029 0.000 1.050 212 K CA 1.121 57.395 56.287 -0.021 0.000 0.935 212 K CB -0.061 32.410 32.500 -0.050 0.000 0.715 212 K HN 0.100 nan 8.250 nan 0.000 0.439 213 E N 0.845 121.018 120.200 -0.044 0.000 2.072 213 E HA -0.194 4.162 4.350 0.008 0.000 0.191 213 E C 2.271 178.827 176.600 -0.074 0.000 0.985 213 E CA 0.720 57.057 56.400 -0.105 0.000 0.801 213 E CB 0.169 29.869 29.700 -0.001 0.000 0.750 213 E HN 0.081 nan 8.360 nan 0.000 0.452 214 R N 0.954 121.491 120.500 0.061 0.000 2.073 214 R HA -0.164 4.181 4.340 0.008 0.000 0.234 214 R C 1.472 177.855 176.300 0.139 0.000 1.134 214 R CA 1.988 58.168 56.100 0.133 0.000 0.952 214 R CB -0.513 29.837 30.300 0.084 0.000 0.850 214 R HN 0.194 nan 8.270 nan 0.000 0.433 215 D N -0.044 120.412 120.400 0.094 0.000 2.149 215 D HA -0.167 4.478 4.640 0.008 0.000 0.198 215 D C 1.617 178.015 176.300 0.164 0.000 0.990 215 D CA 0.933 55.011 54.000 0.130 0.000 0.839 215 D CB -0.449 40.401 40.800 0.085 0.000 0.948 215 D HN 0.168 nan 8.370 nan 0.000 0.460 216 F N 0.695 120.579 119.950 -0.109 0.000 2.069 216 F HA -0.262 4.269 4.527 0.007 0.000 0.298 216 F C 1.950 177.684 175.800 -0.110 0.000 1.113 216 F CA 1.378 59.263 58.000 -0.192 0.000 1.214 216 F CB -0.645 38.106 39.000 -0.416 0.000 0.978 216 F HN -0.047 nan 8.300 nan 0.000 0.474 217 Y N -1.284 119.005 120.300 -0.018 0.000 2.263 217 Y HA -0.136 4.419 4.550 0.009 0.000 0.292 217 Y C 2.346 178.205 175.900 -0.068 0.000 1.130 217 Y CA 1.114 59.130 58.100 -0.140 0.000 1.179 217 Y CB -1.528 36.931 38.460 -0.001 0.000 0.998 217 Y HN 0.193 nan 8.280 nan 0.000 0.532 218 F N 0.505 120.495 119.950 0.066 0.000 2.146 218 F HA -0.026 4.503 4.527 0.004 0.000 0.298 218 F C 2.405 178.196 175.800 -0.016 0.000 1.096 218 F CA 1.525 59.542 58.000 0.028 0.000 1.275 218 F CB -0.686 38.337 39.000 0.039 0.000 1.008 218 F HN 0.017 nan 8.300 nan 0.000 0.480 219 G N 0.323 109.157 108.800 0.057 0.000 2.469 219 G HA2 -0.291 3.674 3.960 0.008 0.000 0.220 219 G HA3 -0.291 3.674 3.960 0.008 0.000 0.220 219 G C 1.758 176.555 174.900 -0.172 0.000 1.136 219 G CA 0.968 46.038 45.100 -0.050 0.000 0.759 219 G HN 0.341 nan 8.290 nan 0.000 0.562 220 K N -0.172 120.089 120.400 -0.232 0.000 2.097 220 K HA 0.097 4.422 4.320 0.008 0.000 0.205 220 K C 2.517 178.985 176.600 -0.221 0.000 1.050 220 K CA 0.621 56.768 56.287 -0.233 0.000 0.938 220 K CB -0.271 32.066 32.500 -0.271 0.000 0.718 220 K HN 0.290 nan 8.250 nan 0.000 0.442 221 L N 0.642 121.700 121.223 -0.276 0.000 2.046 221 L HA -0.201 4.144 4.340 0.008 0.000 0.208 221 L C 2.639 179.292 176.870 -0.363 0.000 1.077 221 L CA 1.062 55.703 54.840 -0.332 0.000 0.747 221 L CB -0.413 41.398 42.059 -0.413 0.000 0.896 221 L HN 0.101 nan 8.230 nan 0.000 0.432 222 R N 0.841 121.076 120.500 -0.441 0.000 2.073 222 R HA -0.154 4.191 4.340 0.008 0.000 0.234 222 R C 2.038 178.239 176.300 -0.166 0.000 1.134 222 R CA 1.718 57.635 56.100 -0.306 0.000 0.952 222 R CB -0.661 29.484 30.300 -0.259 0.000 0.850 222 R HN 0.300 nan 8.270 nan 0.000 0.433 223 N N 0.439 119.053 118.700 -0.143 0.000 2.061 223 N HA -0.166 4.579 4.740 0.008 0.000 0.193 223 N C 1.862 177.315 175.510 -0.096 0.000 1.030 223 N CA 1.953 54.945 53.050 -0.096 0.000 0.856 223 N CB -0.258 38.177 38.487 -0.087 0.000 1.023 223 N HN 0.318 nan 8.380 nan 0.000 0.424 224 I N 1.207 121.702 120.570 -0.125 0.000 2.252 224 I HA -0.224 3.951 4.170 0.008 0.000 0.245 224 I C 2.484 178.533 176.117 -0.114 0.000 1.102 224 I CA 0.966 62.197 61.300 -0.115 0.000 1.385 224 I CB -0.251 37.669 38.000 -0.133 0.000 1.064 224 I HN 0.241 nan 8.210 nan 0.000 0.414 225 E N 1.614 121.729 120.200 -0.142 0.000 2.058 225 E HA -0.247 4.108 4.350 0.008 0.000 0.194 225 E C 2.353 178.921 176.600 -0.053 0.000 0.997 225 E CA 1.462 57.791 56.400 -0.118 0.000 0.801 225 E CB -0.134 29.491 29.700 -0.125 0.000 0.746 225 E HN 0.445 nan 8.360 nan 0.000 0.450 226 L N 0.558 121.753 121.223 -0.048 0.000 2.042 226 L HA -0.219 4.126 4.340 0.008 0.000 0.210 226 L C 2.658 179.515 176.870 -0.022 0.000 1.076 226 L CA 1.129 55.955 54.840 -0.023 0.000 0.749 226 L CB -0.430 41.615 42.059 -0.023 0.000 0.893 226 L HN 0.281 nan 8.230 nan 0.000 0.432 227 I N -0.923 119.626 120.570 -0.035 0.000 2.208 227 I HA -0.345 3.830 4.170 0.008 0.000 0.245 227 I C 2.636 178.738 176.117 -0.025 0.000 1.097 227 I CA 1.207 62.489 61.300 -0.030 0.000 1.363 227 I CB -0.418 37.559 38.000 -0.038 0.000 1.051 227 I HN 0.384 nan 8.210 nan 0.000 0.413 228 C N 0.141 119.421 119.300 -0.033 0.000 2.425 228 C HA -0.154 4.311 4.460 0.008 0.000 0.277 228 C C 2.814 177.803 174.990 -0.001 0.000 1.280 228 C CA 0.697 59.701 59.018 -0.023 0.000 1.744 228 C CB -1.089 26.627 27.740 -0.040 0.000 1.989 228 C HN 0.518 nan 8.230 nan 0.000 0.491 229 Q N 0.503 120.307 119.800 0.007 0.000 2.124 229 Q HA -0.209 4.136 4.340 0.008 0.000 0.202 229 Q C 1.912 177.919 176.000 0.011 0.000 0.977 229 Q CA 1.455 57.270 55.803 0.020 0.000 0.850 229 Q CB -0.219 28.535 28.738 0.026 0.000 0.901 229 Q HN 0.722 nan 8.270 nan 0.000 0.429 230 E N 0.193 120.395 120.200 0.003 0.000 2.347 230 E HA -0.063 4.292 4.350 0.008 0.000 0.196 230 E C 0.707 177.308 176.600 0.000 0.000 1.008 230 E CA 0.439 56.840 56.400 0.001 0.000 0.852 230 E CB 0.193 29.891 29.700 -0.003 0.000 0.783 230 E HN 0.296 nan 8.360 nan 0.000 0.505 231 N N 1.392 120.092 118.700 -0.000 0.000 2.291 231 N HA 0.011 4.756 4.740 0.008 0.000 0.244 231 N C -0.346 175.165 175.510 0.002 0.000 1.216 231 N CA 0.068 53.118 53.050 -0.001 0.000 0.879 231 N CB 0.639 39.123 38.487 -0.006 0.000 1.167 231 N HN 0.336 nan 8.380 nan 0.000 0.515 232 E N -0.574 119.630 120.200 0.007 0.000 2.376 232 E HA 0.371 4.727 4.350 0.008 0.000 0.254 232 E C 0.938 177.543 176.600 0.009 0.000 1.213 232 E CA 0.070 56.477 56.400 0.011 0.000 0.945 232 E CB 0.775 30.487 29.700 0.020 0.000 1.057 232 E HN -0.004 nan 8.360 nan 0.000 0.479 233 G N 0.965 109.770 108.800 0.009 0.000 2.377 233 G HA2 -0.422 3.543 3.960 0.008 0.000 0.250 233 G HA3 -0.422 3.543 3.960 0.008 0.000 0.250 233 G C 0.891 175.794 174.900 0.005 0.000 1.039 233 G CA 0.695 45.799 45.100 0.007 0.000 0.625 233 G HN 0.654 nan 8.290 nan 0.000 0.526 234 E N 0.842 121.044 120.200 0.004 0.000 2.418 234 E HA 0.025 4.380 4.350 0.008 0.000 0.197 234 E C 1.014 177.615 176.600 0.002 0.000 1.026 234 E CA 0.222 56.623 56.400 0.002 0.000 0.862 234 E CB -0.129 29.572 29.700 0.000 0.000 0.799 234 E HN 0.525 nan 8.360 nan 0.000 0.518 235 N N 2.525 121.227 118.700 0.004 0.000 2.716 235 N HA -0.183 4.562 4.740 0.008 0.000 0.250 235 N C -0.710 174.801 175.510 0.002 0.000 1.033 235 N CA 0.909 53.962 53.050 0.005 0.000 0.727 235 N CB -1.046 37.444 38.487 0.005 0.000 0.950 235 N HN 0.296 nan 8.380 nan 0.000 0.541 236 D N 0.509 120.909 120.400 -0.000 0.000 2.450 236 D HA 0.096 4.741 4.640 0.008 0.000 0.247 236 D C -1.126 175.172 176.300 -0.003 0.000 1.162 236 D CA -1.555 52.443 54.000 -0.003 0.000 0.879 236 D CB 0.942 41.738 40.800 -0.006 0.000 1.163 236 D HN 0.104 nan 8.370 nan 0.000 0.472 237 P HA -0.112 nan 4.420 nan 0.000 0.218 237 P C 1.481 178.776 177.300 -0.008 0.000 1.149 237 P CA 0.407 63.505 63.100 -0.004 0.000 0.817 237 P CB 0.311 32.008 31.700 -0.003 0.000 0.785 238 V N -0.359 119.549 119.914 -0.011 0.000 2.323 238 V HA -0.183 3.942 4.120 0.008 0.000 0.244 238 V C 2.473 178.554 176.094 -0.021 0.000 1.041 238 V CA 1.484 63.775 62.300 -0.016 0.000 1.025 238 V CB -1.203 30.611 31.823 -0.016 0.000 0.656 238 V HN 0.047 nan 8.190 nan 0.000 0.451 239 L N -0.267 120.944 121.223 -0.019 0.000 2.131 239 L HA -0.200 4.145 4.340 0.008 0.000 0.210 239 L C 2.633 179.488 176.870 -0.023 0.000 1.092 239 L CA 1.335 56.160 54.840 -0.025 0.000 0.759 239 L CB -0.539 41.508 42.059 -0.019 0.000 0.903 239 L HN 0.362 nan 8.230 nan 0.000 0.435 240 Q N 0.679 120.472 119.800 -0.011 0.000 2.124 240 Q HA -0.188 4.157 4.340 0.008 0.000 0.202 240 Q C 2.223 178.217 176.000 -0.011 0.000 0.977 240 Q CA 1.676 57.478 55.803 -0.003 0.000 0.850 240 Q CB -0.055 28.686 28.738 0.005 0.000 0.901 240 Q HN 0.290 nan 8.270 nan 0.000 0.429 241 R N -0.672 119.817 120.500 -0.017 0.000 2.092 241 R HA -0.010 4.335 4.340 0.008 0.000 0.231 241 R C 2.276 178.551 176.300 -0.042 0.000 1.119 241 R CA 1.380 57.467 56.100 -0.022 0.000 0.970 241 R CB -0.248 30.040 30.300 -0.020 0.000 0.864 241 R HN 0.333 nan 8.270 nan 0.000 0.440 242 I N -0.137 120.400 120.570 -0.054 0.000 2.286 242 I HA -0.234 3.941 4.170 0.008 0.000 0.245 242 I C 2.161 178.200 176.117 -0.130 0.000 1.104 242 I CA 0.942 62.191 61.300 -0.084 0.000 1.397 242 I CB -0.160 37.793 38.000 -0.080 0.000 1.072 242 I HN -0.041 nan 8.210 nan 0.000 0.417 243 V N 0.916 120.759 119.914 -0.117 0.000 2.332 243 V HA -0.326 3.799 4.120 0.008 0.000 0.248 243 V C 2.087 178.087 176.094 -0.157 0.000 1.055 243 V CA 2.061 64.258 62.300 -0.171 0.000 1.038 243 V CB -0.686 31.119 31.823 -0.031 0.000 0.651 243 V HN 0.414 nan 8.190 nan 0.000 0.450 244 D N -0.049 120.323 120.400 -0.046 0.000 2.133 244 D HA -0.160 4.485 4.640 0.008 0.000 0.195 244 D C 2.077 178.355 176.300 -0.036 0.000 0.997 244 D CA 1.271 55.271 54.000 -0.001 0.000 0.840 244 D CB -0.205 40.599 40.800 0.006 0.000 0.947 244 D HN 0.282 nan 8.370 nan 0.000 0.452 245 I N 0.668 121.191 120.570 -0.079 0.000 2.252 245 I HA -0.185 3.990 4.170 0.008 0.000 0.245 245 I C 2.562 178.597 176.117 -0.138 0.000 1.102 245 I CA 0.654 61.903 61.300 -0.084 0.000 1.385 245 I CB -1.012 36.938 38.000 -0.085 0.000 1.064 245 I HN 0.075 nan 8.210 nan 0.000 0.414 246 L N -0.499 120.555 121.223 -0.281 0.000 2.043 246 L HA -0.263 4.082 4.340 0.008 0.000 0.212 246 L C 2.092 178.739 176.870 -0.370 0.000 1.075 246 L CA 1.678 56.248 54.840 -0.450 0.000 0.752 246 L CB -0.692 40.881 42.059 -0.809 0.000 0.891 246 L HN 0.220 nan 8.230 nan 0.000 0.432 247 Y N -0.587 119.717 120.300 0.007 0.000 2.468 247 Y HA 0.388 4.942 4.550 0.007 0.000 0.268 247 Y C 1.252 177.168 175.900 0.027 0.000 1.177 247 Y CA -0.873 57.241 58.100 0.023 0.000 1.265 247 Y CB -0.925 37.546 38.460 0.019 0.000 1.103 247 Y HN -0.010 nan 8.280 nan 0.000 0.522 248 A N 0.146 123.028 122.820 0.104 0.000 2.406 248 A HA 0.297 4.622 4.320 0.008 0.000 0.243 248 A C 0.853 178.486 177.584 0.081 0.000 1.082 248 A CA 0.183 52.266 52.037 0.077 0.000 0.786 248 A CB 0.024 19.043 19.000 0.033 0.000 1.029 248 A HN 0.221 nan 8.150 nan 0.000 0.495 249 T N -1.169 113.426 114.554 0.068 0.000 2.816 249 T HA 0.257 4.612 4.350 0.008 0.000 0.282 249 T C 0.818 175.547 174.700 0.049 0.000 0.993 249 T CA 0.142 62.280 62.100 0.065 0.000 0.994 249 T CB 0.780 69.685 68.868 0.062 0.000 1.025 249 T HN 0.738 nan 8.240 nan 0.000 0.529 250 D N 0.217 120.643 120.400 0.044 0.000 2.648 250 D HA 0.133 4.778 4.640 0.008 0.000 0.261 250 D C 1.039 177.354 176.300 0.025 0.000 1.261 250 D CA 0.983 55.001 54.000 0.030 0.000 1.011 250 D CB 0.328 41.143 40.800 0.024 0.000 1.092 250 D HN 0.717 nan 8.370 nan 0.000 0.417 251 E N -0.383 119.830 120.200 0.022 0.000 2.758 251 E HA 0.431 4.787 4.350 0.008 0.000 0.215 251 E C 0.580 177.201 176.600 0.035 0.000 0.985 251 E CA 0.093 56.505 56.400 0.020 0.000 1.102 251 E CB 1.487 31.189 29.700 0.004 0.000 1.042 251 E HN 0.382 nan 8.360 nan 0.000 0.480 252 G N 1.971 110.802 108.800 0.052 0.000 2.645 252 G HA2 -0.329 3.636 3.960 0.008 0.000 0.239 252 G HA3 -0.329 3.636 3.960 0.008 0.000 0.239 252 G C -0.582 174.386 174.900 0.112 0.000 1.331 252 G CA -0.380 44.774 45.100 0.090 0.000 0.890 252 G HN 0.252 nan 8.290 nan 0.000 0.572 253 F N 0.451 120.408 119.950 0.012 0.000 2.396 253 F HA 0.526 5.058 4.527 0.008 0.000 0.343 253 F C 1.067 176.872 175.800 0.008 0.000 1.104 253 F CA 0.995 59.001 58.000 0.009 0.000 1.161 253 F CB 1.456 40.460 39.000 0.007 0.000 1.146 253 F HN 1.795 nan 8.300 nan 0.000 0.522 254 V N 7.178 126.915 119.914 -0.295 0.000 7.099 254 V HA 0.009 4.134 4.120 0.008 0.000 0.391 254 V C -1.435 174.118 176.094 -0.901 0.000 0.617 254 V CA 0.008 61.926 62.300 -0.637 0.000 1.126 254 V CB -1.914 29.752 31.823 -0.261 0.000 0.250 254 V HN 0.807 nan 8.190 nan 0.000 1.018 255 I N 0.000 120.295 120.570 -0.459 0.000 2.984 255 I HA 0.000 4.175 4.170 0.008 0.000 0.288 255 I CA 0.000 61.143 61.300 -0.262 0.000 1.566 255 I CB 0.000 38.008 38.000 0.013 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494