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 2hl5_1_B DATA FIRST_RESID 194 DATA SEQUENCE AELMQQVNVL KLTVEDLEKE RDFYFGKLRN IELICQENEG ENDPVLQRIV DATA SEQUENCE DILYATDEG 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 194 A HA 0.000 nan 4.320 nan 0.000 0.244 194 A C 0.000 177.584 177.584 -0.000 0.000 1.274 194 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 194 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 195 E N 0.474 120.674 120.200 -0.000 0.000 2.287 195 E HA 0.526 4.878 4.350 0.003 0.000 0.274 195 E C -0.563 176.037 176.600 -0.000 0.000 0.896 195 E CA -0.769 55.631 56.400 -0.000 0.000 0.788 195 E CB 1.783 31.483 29.700 -0.001 0.000 1.244 195 E HN 1.185 nan 8.360 nan 0.000 0.408 196 L N 1.370 122.593 121.223 -0.000 0.000 3.153 196 L HA -0.393 3.949 4.340 0.003 0.000 0.369 196 L C 1.457 178.327 176.870 -0.000 0.000 3.110 196 L CA 2.469 57.309 54.840 -0.000 0.000 2.423 196 L CB -1.009 41.050 42.059 -0.000 0.000 2.474 196 L HN 0.776 nan 8.230 nan 0.000 0.797 197 M N -1.791 117.809 119.600 -0.001 0.000 2.435 197 M HA -0.084 4.397 4.480 0.003 0.000 0.265 197 M C 1.866 178.166 176.300 -0.001 0.000 1.104 197 M CA 1.318 56.617 55.300 -0.001 0.000 1.140 197 M CB -0.030 32.569 32.600 -0.001 0.000 1.372 197 M HN 0.402 nan 8.290 nan 0.000 0.456 198 Q N 0.435 120.234 119.800 -0.001 0.000 2.050 198 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 198 Q C 1.999 177.999 176.000 -0.001 0.000 0.980 198 Q CA 1.588 57.391 55.803 -0.001 0.000 0.840 198 Q CB -0.182 28.556 28.738 -0.001 0.000 0.898 198 Q HN 0.573 nan 8.270 nan 0.000 0.424 199 Q N -0.167 119.633 119.800 -0.000 0.000 2.096 199 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 199 Q C 2.253 178.253 176.000 0.000 0.000 0.982 199 Q CA 1.577 57.380 55.803 0.000 0.000 0.850 199 Q CB -0.162 28.576 28.738 0.001 0.000 0.901 199 Q HN 0.217 nan 8.270 nan 0.000 0.422 200 V N 1.541 121.455 119.914 -0.000 0.000 2.287 200 V HA -0.309 3.813 4.120 0.003 0.000 0.248 200 V C 2.040 178.133 176.094 -0.001 0.000 1.053 200 V CA 2.114 64.413 62.300 -0.001 0.000 1.027 200 V CB -0.720 31.102 31.823 -0.001 0.000 0.646 200 V HN 0.439 nan 8.190 nan 0.000 0.447 201 N N 0.153 118.852 118.700 -0.001 0.000 2.084 201 N HA -0.149 4.593 4.740 0.003 0.000 0.190 201 N C 1.604 177.113 175.510 -0.002 0.000 1.030 201 N CA 1.777 54.825 53.050 -0.002 0.000 0.849 201 N CB -0.309 38.176 38.487 -0.002 0.000 1.012 201 N HN 0.241 nan 8.380 nan 0.000 0.423 202 V N 0.941 120.854 119.914 -0.001 0.000 2.287 202 V HA -0.229 3.892 4.120 0.003 0.000 0.248 202 V C 2.389 178.483 176.094 -0.000 0.000 1.053 202 V CA 1.527 63.826 62.300 -0.001 0.000 1.027 202 V CB -0.697 31.126 31.823 -0.000 0.000 0.646 202 V HN 0.340 nan 8.190 nan 0.000 0.447 203 L N -0.604 120.619 121.223 0.000 0.000 2.042 203 L HA -0.229 4.113 4.340 0.003 0.000 0.210 203 L C 2.627 179.497 176.870 0.000 0.000 1.076 203 L CA 1.817 56.657 54.840 0.001 0.000 0.749 203 L CB -0.611 41.449 42.059 0.001 0.000 0.893 203 L HN 0.275 nan 8.230 nan 0.000 0.432 204 K N -0.013 120.386 120.400 -0.001 0.000 2.063 204 K HA -0.188 4.134 4.320 0.003 0.000 0.208 204 K C 2.074 178.672 176.600 -0.003 0.000 1.048 204 K CA 1.340 57.626 56.287 -0.002 0.000 0.928 204 K CB -0.283 32.216 32.500 -0.003 0.000 0.713 204 K HN 0.237 nan 8.250 nan 0.000 0.442 205 L N 0.430 121.651 121.223 -0.003 0.000 2.083 205 L HA -0.179 4.163 4.340 0.003 0.000 0.209 205 L C 2.394 179.261 176.870 -0.004 0.000 1.083 205 L CA 1.263 56.100 54.840 -0.005 0.000 0.752 205 L CB -0.726 41.330 42.059 -0.005 0.000 0.899 205 L HN 0.205 nan 8.230 nan 0.000 0.433 206 T N -0.642 113.912 114.554 -0.001 0.000 2.746 206 T HA -0.150 4.202 4.350 0.003 0.000 0.267 206 T C 2.042 176.744 174.700 0.003 0.000 1.039 206 T CA 1.304 63.405 62.100 0.002 0.000 1.142 206 T CB -0.269 68.601 68.868 0.005 0.000 0.866 206 T HN 0.048 nan 8.240 nan 0.000 0.444 207 V N 1.755 121.670 119.914 0.002 0.000 2.255 207 V HA -0.230 3.892 4.120 0.003 0.000 0.247 207 V C 2.550 178.644 176.094 -0.001 0.000 1.051 207 V CA 1.800 64.101 62.300 0.002 0.000 1.018 207 V CB -0.656 31.167 31.823 0.000 0.000 0.641 207 V HN 0.562 nan 8.190 nan 0.000 0.445 208 E N -0.103 120.094 120.200 -0.005 0.000 2.070 208 E HA -0.274 4.078 4.350 0.003 0.000 0.197 208 E C 2.007 178.600 176.600 -0.012 0.000 1.004 208 E CA 1.656 58.051 56.400 -0.008 0.000 0.805 208 E CB -0.304 29.390 29.700 -0.010 0.000 0.744 208 E HN 0.620 nan 8.360 nan 0.000 0.451 209 D N 0.687 121.080 120.400 -0.012 0.000 2.117 209 D HA -0.133 4.508 4.640 0.003 0.000 0.197 209 D C 2.128 178.421 176.300 -0.011 0.000 0.987 209 D CA 0.853 54.842 54.000 -0.018 0.000 0.829 209 D CB -0.237 40.554 40.800 -0.015 0.000 0.961 209 D HN 0.147 nan 8.370 nan 0.000 0.460 210 L N 0.756 121.982 121.223 0.004 0.000 2.093 210 L HA -0.125 4.217 4.340 0.003 0.000 0.208 210 L C 2.347 179.229 176.870 0.020 0.000 1.085 210 L CA 1.004 55.856 54.840 0.021 0.000 0.755 210 L CB -0.261 41.815 42.059 0.028 0.000 0.904 210 L HN -0.004 nan 8.230 nan 0.000 0.435 211 E N 0.191 120.396 120.200 0.008 0.000 2.051 211 E HA -0.239 4.113 4.350 0.003 0.000 0.192 211 E C 2.177 178.780 176.600 0.005 0.000 0.991 211 E CA 1.194 57.596 56.400 0.005 0.000 0.799 211 E CB 0.004 29.702 29.700 -0.004 0.000 0.748 211 E HN 0.420 nan 8.360 nan 0.000 0.449 212 K N 0.803 121.198 120.400 -0.009 0.000 2.026 212 K HA -0.206 4.115 4.320 0.003 0.000 0.208 212 K C 2.217 178.798 176.600 -0.032 0.000 1.048 212 K CA 1.331 57.606 56.287 -0.020 0.000 0.929 212 K CB -0.094 32.378 32.500 -0.047 0.000 0.713 212 K HN 0.098 nan 8.250 nan 0.000 0.439 213 E N 0.816 120.983 120.200 -0.055 0.000 2.051 213 E HA -0.217 4.135 4.350 0.003 0.000 0.192 213 E C 2.279 178.830 176.600 -0.083 0.000 0.991 213 E CA 0.921 57.251 56.400 -0.117 0.000 0.799 213 E CB 0.127 29.808 29.700 -0.032 0.000 0.748 213 E HN 0.095 nan 8.360 nan 0.000 0.449 214 R N 0.770 121.301 120.500 0.053 0.000 2.083 214 R HA -0.172 4.170 4.340 0.003 0.000 0.237 214 R C 1.545 177.931 176.300 0.143 0.000 1.137 214 R CA 2.037 58.217 56.100 0.134 0.000 0.951 214 R CB -0.499 29.853 30.300 0.087 0.000 0.851 214 R HN 0.218 nan 8.270 nan 0.000 0.434 215 D N -0.092 120.364 120.400 0.094 0.000 2.123 215 D HA -0.175 4.467 4.640 0.003 0.000 0.196 215 D C 1.611 178.014 176.300 0.172 0.000 0.992 215 D CA 1.005 55.081 54.000 0.127 0.000 0.833 215 D CB -0.458 40.390 40.800 0.080 0.000 0.954 215 D HN 0.188 nan 8.370 nan 0.000 0.455 216 F N 0.688 120.589 119.950 -0.082 0.000 2.075 216 F HA -0.272 4.255 4.527 0.001 0.000 0.297 216 F C 1.991 177.745 175.800 -0.076 0.000 1.113 216 F CA 1.385 59.294 58.000 -0.151 0.000 1.218 216 F CB -0.571 38.223 39.000 -0.344 0.000 0.984 216 F HN -0.063 nan 8.300 nan 0.000 0.472 217 Y N -0.962 119.357 120.300 0.033 0.000 2.200 217 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 217 Y C 2.377 178.253 175.900 -0.040 0.000 1.137 217 Y CA 1.280 59.328 58.100 -0.086 0.000 1.163 217 Y CB -1.636 36.849 38.460 0.041 0.000 0.988 217 Y HN 0.209 nan 8.280 nan 0.000 0.518 218 F N 0.565 120.564 119.950 0.081 0.000 2.171 218 F HA -0.082 4.446 4.527 0.002 0.000 0.300 218 F C 2.372 178.168 175.800 -0.007 0.000 1.090 218 F CA 1.550 59.574 58.000 0.039 0.000 1.293 218 F CB -0.649 38.379 39.000 0.046 0.000 1.013 218 F HN 0.020 nan 8.300 nan 0.000 0.486 219 G N 0.189 109.025 108.800 0.061 0.000 2.440 219 G HA2 -0.268 3.694 3.960 0.003 0.000 0.218 219 G HA3 -0.268 3.694 3.960 0.003 0.000 0.218 219 G C 1.738 176.541 174.900 -0.162 0.000 1.154 219 G CA 0.922 45.999 45.100 -0.037 0.000 0.767 219 G HN 0.337 nan 8.290 nan 0.000 0.552 220 K N 0.000 120.274 120.400 -0.210 0.000 2.002 220 K HA 0.034 4.355 4.320 0.003 0.000 0.209 220 K C 2.523 179.001 176.600 -0.202 0.000 1.048 220 K CA 0.973 57.135 56.287 -0.208 0.000 0.930 220 K CB -0.430 31.934 32.500 -0.227 0.000 0.714 220 K HN 0.251 nan 8.250 nan 0.000 0.438 221 L N 0.810 121.890 121.223 -0.238 0.000 2.013 221 L HA -0.257 4.084 4.340 0.003 0.000 0.212 221 L C 2.698 179.363 176.870 -0.342 0.000 1.073 221 L CA 1.289 55.956 54.840 -0.288 0.000 0.753 221 L CB -0.495 41.370 42.059 -0.324 0.000 0.890 221 L HN 0.157 nan 8.230 nan 0.000 0.432 222 R N 0.726 120.947 120.500 -0.465 0.000 2.083 222 R HA -0.154 4.187 4.340 0.003 0.000 0.237 222 R C 2.001 178.194 176.300 -0.178 0.000 1.137 222 R CA 1.727 57.619 56.100 -0.347 0.000 0.951 222 R CB -0.640 29.461 30.300 -0.332 0.000 0.851 222 R HN 0.338 nan 8.270 nan 0.000 0.434 223 N N 0.278 118.887 118.700 -0.152 0.000 2.166 223 N HA -0.102 4.640 4.740 0.003 0.000 0.186 223 N C 1.832 177.285 175.510 -0.095 0.000 1.019 223 N CA 1.674 54.665 53.050 -0.099 0.000 0.856 223 N CB -0.136 38.300 38.487 -0.085 0.000 0.993 223 N HN 0.306 nan 8.380 nan 0.000 0.426 224 I N 1.296 121.794 120.570 -0.119 0.000 2.226 224 I HA -0.223 3.948 4.170 0.003 0.000 0.245 224 I C 2.437 178.487 176.117 -0.111 0.000 1.100 224 I CA 0.962 62.196 61.300 -0.110 0.000 1.374 224 I CB -0.226 37.699 38.000 -0.125 0.000 1.057 224 I HN 0.198 nan 8.210 nan 0.000 0.413 225 E N 1.380 121.500 120.200 -0.132 0.000 2.070 225 E HA -0.252 4.100 4.350 0.003 0.000 0.197 225 E C 2.348 178.915 176.600 -0.056 0.000 1.004 225 E CA 1.435 57.771 56.400 -0.107 0.000 0.805 225 E CB -0.069 29.576 29.700 -0.091 0.000 0.744 225 E HN 0.449 nan 8.360 nan 0.000 0.451 226 L N 0.458 121.650 121.223 -0.051 0.000 2.046 226 L HA -0.205 4.136 4.340 0.003 0.000 0.208 226 L C 2.580 179.433 176.870 -0.027 0.000 1.077 226 L CA 0.974 55.797 54.840 -0.028 0.000 0.747 226 L CB -0.364 41.679 42.059 -0.027 0.000 0.896 226 L HN 0.267 nan 8.230 nan 0.000 0.432 227 I N -0.889 119.658 120.570 -0.039 0.000 2.163 227 I HA -0.363 3.808 4.170 0.003 0.000 0.243 227 I C 2.678 178.775 176.117 -0.032 0.000 1.085 227 I CA 1.264 62.543 61.300 -0.035 0.000 1.347 227 I CB -0.401 37.574 38.000 -0.042 0.000 1.044 227 I HN 0.390 nan 8.210 nan 0.000 0.408 228 C N 0.266 119.540 119.300 -0.043 0.000 2.413 228 C HA -0.182 4.279 4.460 0.003 0.000 0.276 228 C C 2.847 177.827 174.990 -0.018 0.000 1.248 228 C CA 0.888 59.882 59.018 -0.040 0.000 1.742 228 C CB -1.127 26.573 27.740 -0.067 0.000 2.017 228 C HN 0.524 nan 8.230 nan 0.000 0.481 229 Q N 0.377 120.173 119.800 -0.007 0.000 2.084 229 Q HA -0.212 4.129 4.340 0.003 0.000 0.202 229 Q C 1.995 177.997 176.000 0.003 0.000 0.978 229 Q CA 1.518 57.327 55.803 0.009 0.000 0.844 229 Q CB -0.241 28.508 28.738 0.019 0.000 0.898 229 Q HN 0.706 nan 8.270 nan 0.000 0.426 230 E N 0.359 120.557 120.200 -0.004 0.000 2.265 230 E HA -0.093 4.258 4.350 0.003 0.000 0.196 230 E C 0.657 177.255 176.600 -0.005 0.000 0.996 230 E CA 0.591 56.988 56.400 -0.004 0.000 0.832 230 E CB 0.150 29.845 29.700 -0.007 0.000 0.756 230 E HN 0.285 nan 8.360 nan 0.000 0.491 231 N N 0.923 119.618 118.700 -0.007 0.000 2.338 231 N HA -0.014 4.728 4.740 0.003 0.000 0.251 231 N C 0.437 175.943 175.510 -0.006 0.000 1.199 231 N CA 0.103 53.148 53.050 -0.008 0.000 0.879 231 N CB 0.632 39.111 38.487 -0.013 0.000 1.159 231 N HN 0.346 nan 8.380 nan 0.000 0.514 232 E N -0.190 120.010 120.200 -0.001 0.000 2.274 232 E HA -0.049 4.303 4.350 0.003 0.000 0.194 232 E C 1.574 178.176 176.600 0.002 0.000 0.996 232 E CA 0.664 57.066 56.400 0.002 0.000 0.840 232 E CB -0.200 29.506 29.700 0.010 0.000 0.772 232 E HN 0.078 nan 8.360 nan 0.000 0.491 233 G N 1.224 110.025 108.800 0.001 0.000 2.776 233 G HA2 -0.156 3.805 3.960 0.003 0.000 0.209 233 G HA3 -0.156 3.805 3.960 0.003 0.000 0.209 233 G C 1.136 176.035 174.900 -0.001 0.000 1.145 233 G CA -0.019 45.082 45.100 0.001 0.000 0.791 233 G HN 0.251 nan 8.290 nan 0.000 0.530 234 E N 0.417 120.616 120.200 -0.003 0.000 2.230 234 E HA -0.026 4.325 4.350 0.003 0.000 0.192 234 E C 0.442 177.040 176.600 -0.004 0.000 0.987 234 E CA -0.175 56.222 56.400 -0.004 0.000 0.841 234 E CB 0.079 29.774 29.700 -0.007 0.000 0.783 234 E HN 0.217 nan 8.360 nan 0.000 0.481 235 N N 2.612 121.311 118.700 -0.003 0.000 2.725 235 N HA -0.165 4.577 4.740 0.003 0.000 0.251 235 N C -0.910 174.597 175.510 -0.005 0.000 1.031 235 N CA 0.875 53.924 53.050 -0.002 0.000 0.720 235 N CB -1.069 37.418 38.487 -0.001 0.000 0.930 235 N HN 0.248 nan 8.380 nan 0.000 0.543 236 D N 0.294 120.689 120.400 -0.008 0.000 2.317 236 D HA 0.224 4.865 4.640 0.003 0.000 0.252 236 D C -1.241 175.052 176.300 -0.012 0.000 1.174 236 D CA -1.966 52.027 54.000 -0.011 0.000 0.866 236 D CB 1.085 41.877 40.800 -0.014 0.000 1.127 236 D HN 0.064 nan 8.370 nan 0.000 0.467 237 P HA -0.121 nan 4.420 nan 0.000 0.218 237 P C 1.519 178.809 177.300 -0.017 0.000 1.149 237 P CA 0.387 63.480 63.100 -0.012 0.000 0.817 237 P CB 0.394 32.089 31.700 -0.010 0.000 0.785 238 V N -0.286 119.616 119.914 -0.019 0.000 2.261 238 V HA -0.227 3.894 4.120 0.003 0.000 0.246 238 V C 2.437 178.512 176.094 -0.032 0.000 1.047 238 V CA 1.666 63.951 62.300 -0.024 0.000 1.015 238 V CB -1.226 30.583 31.823 -0.023 0.000 0.642 238 V HN 0.071 nan 8.190 nan 0.000 0.446 239 L N -0.440 120.764 121.223 -0.032 0.000 2.083 239 L HA -0.200 4.142 4.340 0.003 0.000 0.209 239 L C 2.631 179.472 176.870 -0.047 0.000 1.083 239 L CA 1.382 56.198 54.840 -0.041 0.000 0.752 239 L CB -0.599 41.439 42.059 -0.035 0.000 0.899 239 L HN 0.353 nan 8.230 nan 0.000 0.433 240 Q N 0.694 120.475 119.800 -0.032 0.000 2.124 240 Q HA -0.173 4.168 4.340 0.003 0.000 0.202 240 Q C 2.238 178.216 176.000 -0.037 0.000 0.977 240 Q CA 1.607 57.393 55.803 -0.027 0.000 0.850 240 Q CB -0.074 28.657 28.738 -0.011 0.000 0.901 240 Q HN 0.294 nan 8.270 nan 0.000 0.429 241 R N -0.456 120.023 120.500 -0.036 0.000 2.091 241 R HA -0.113 4.228 4.340 0.003 0.000 0.238 241 R C 2.339 178.601 176.300 -0.062 0.000 1.136 241 R CA 1.646 57.722 56.100 -0.040 0.000 0.959 241 R CB -0.464 29.816 30.300 -0.033 0.000 0.856 241 R HN 0.348 nan 8.270 nan 0.000 0.437 242 I N 0.068 120.592 120.570 -0.076 0.000 2.202 242 I HA -0.238 3.934 4.170 0.003 0.000 0.242 242 I C 2.300 178.318 176.117 -0.164 0.000 1.091 242 I CA 0.992 62.229 61.300 -0.105 0.000 1.368 242 I CB -0.221 37.721 38.000 -0.097 0.000 1.058 242 I HN -0.034 nan 8.210 nan 0.000 0.410 243 V N 0.898 120.706 119.914 -0.177 0.000 2.332 243 V HA -0.318 3.804 4.120 0.003 0.000 0.248 243 V C 2.069 177.986 176.094 -0.296 0.000 1.055 243 V CA 2.044 64.164 62.300 -0.299 0.000 1.038 243 V CB -0.682 31.036 31.823 -0.175 0.000 0.651 243 V HN 0.408 nan 8.190 nan 0.000 0.450 244 D N -0.116 120.211 120.400 -0.122 0.000 2.149 244 D HA -0.158 4.484 4.640 0.003 0.000 0.198 244 D C 2.017 178.278 176.300 -0.065 0.000 0.990 244 D CA 1.390 55.360 54.000 -0.049 0.000 0.839 244 D CB -0.217 40.571 40.800 -0.020 0.000 0.948 244 D HN 0.418 nan 8.370 nan 0.000 0.460 245 I N 0.363 120.874 120.570 -0.099 0.000 2.179 245 I HA -0.237 3.935 4.170 0.003 0.000 0.242 245 I C 2.403 178.451 176.117 -0.116 0.000 1.088 245 I CA 0.606 61.853 61.300 -0.087 0.000 1.357 245 I CB -0.112 37.836 38.000 -0.087 0.000 1.051 245 I HN -0.016 nan 8.210 nan 0.000 0.409 246 L N -0.464 120.618 121.223 -0.236 0.000 2.013 246 L HA -0.265 4.077 4.340 0.003 0.000 0.212 246 L C 2.139 178.917 176.870 -0.153 0.000 1.073 246 L CA 1.633 56.289 54.840 -0.307 0.000 0.753 246 L CB -0.715 40.979 42.059 -0.609 0.000 0.890 246 L HN 0.288 nan 8.230 nan 0.000 0.432 247 Y N -0.378 119.919 120.300 -0.004 0.000 2.466 247 Y HA 0.353 4.904 4.550 0.003 0.000 0.272 247 Y C 1.339 177.246 175.900 0.011 0.000 1.169 247 Y CA -0.860 57.246 58.100 0.009 0.000 1.285 247 Y CB -1.157 37.307 38.460 0.006 0.000 1.078 247 Y HN 0.002 nan 8.280 nan 0.000 0.523 248 A N 0.576 123.464 122.820 0.113 0.000 2.483 248 A HA 0.185 4.507 4.320 0.003 0.000 0.238 248 A C 1.573 179.201 177.584 0.073 0.000 1.070 248 A CA 0.578 52.659 52.037 0.073 0.000 0.770 248 A CB 0.067 19.086 19.000 0.032 0.000 1.008 248 A HN 0.463 nan 8.150 nan 0.000 0.497 249 T N -1.301 113.287 114.554 0.057 0.000 3.160 249 T HA 0.094 4.446 4.350 0.003 0.000 0.257 249 T C 0.325 175.047 174.700 0.037 0.000 1.147 249 T CA 1.036 63.165 62.100 0.048 0.000 1.064 249 T CB -0.650 68.240 68.868 0.037 0.000 0.949 249 T HN 0.807 nan 8.240 nan 0.000 0.526 250 D N 0.487 120.906 120.400 0.031 0.000 2.707 250 D HA 0.317 4.959 4.640 0.003 0.000 0.223 250 D C 1.081 177.390 176.300 0.015 0.000 1.208 250 D CA -0.813 53.200 54.000 0.021 0.000 1.081 250 D CB 0.280 41.088 40.800 0.014 0.000 1.216 250 D HN 0.107 nan 8.370 nan 0.000 0.633 251 E N -0.866 119.336 120.200 0.003 0.000 2.140 251 E HA 0.275 4.627 4.350 0.003 0.000 0.191 251 E C 0.762 177.351 176.600 -0.018 0.000 0.973 251 E CA 0.605 56.999 56.400 -0.009 0.000 0.829 251 E CB 0.223 29.913 29.700 -0.017 0.000 0.781 251 E HN 0.439 nan 8.360 nan 0.000 0.466 252 G N 0.000 108.792 108.800 -0.014 0.000 0.000 252 G HA2 0.000 3.962 3.960 0.003 0.000 0.000 252 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 252 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 252 G HN 0.000 nan 8.290 nan 0.000 0.000