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_A DATA FIRST_RESID 194 DATA SEQUENCE AELMQQVNVL KLTVEDLEKE RDFYFGKLRN IELICQENEG ENDPVLQRIV DATA SEQUENCE DILYATD 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 0.000 177.583 177.584 -0.001 0.000 1.274 194 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 194 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 195 E N 0.360 120.560 120.200 -0.001 0.000 2.158 195 E HA 0.047 4.398 4.350 0.000 0.000 0.191 195 E C 1.848 178.447 176.600 -0.001 0.000 0.982 195 E CA 1.037 57.437 56.400 -0.001 0.000 0.823 195 E CB -0.073 29.627 29.700 -0.000 0.000 0.766 195 E HN 0.524 nan 8.360 nan 0.000 0.468 196 L N 0.248 121.471 121.223 -0.001 0.000 2.072 196 L HA -0.146 4.194 4.340 0.000 0.000 0.205 196 L C 2.556 179.426 176.870 -0.001 0.000 1.079 196 L CA 0.645 55.484 54.840 -0.001 0.000 0.752 196 L CB -0.219 41.839 42.059 -0.000 0.000 0.906 196 L HN 0.203 nan 8.230 nan 0.000 0.436 197 M N -0.143 119.456 119.600 -0.001 0.000 2.159 197 M HA -0.250 4.230 4.480 0.000 0.000 0.263 197 M C 2.208 178.507 176.300 -0.002 0.000 1.063 197 M CA 1.766 57.065 55.300 -0.001 0.000 1.110 197 M CB -0.458 32.141 32.600 -0.001 0.000 1.374 197 M HN 0.147 nan 8.290 nan 0.000 0.411 198 Q N -0.486 119.313 119.800 -0.001 0.000 2.096 198 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 198 Q C 2.042 178.041 176.000 -0.001 0.000 0.982 198 Q CA 2.130 57.932 55.803 -0.002 0.000 0.850 198 Q CB -0.101 28.636 28.738 -0.001 0.000 0.901 198 Q HN 0.710 nan 8.270 nan 0.000 0.422 199 Q N -0.839 118.961 119.800 -0.001 0.000 2.119 199 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 199 Q C 2.139 178.139 176.000 -0.001 0.000 0.972 199 Q CA 1.518 57.321 55.803 -0.001 0.000 0.847 199 Q CB 0.136 28.874 28.738 -0.000 0.000 0.903 199 Q HN 0.262 nan 8.270 nan 0.000 0.433 200 V N 1.703 121.616 119.914 -0.001 0.000 2.307 200 V HA -0.252 3.869 4.120 0.000 0.000 0.245 200 V C 1.776 177.868 176.094 -0.002 0.000 1.045 200 V CA 1.709 64.008 62.300 -0.001 0.000 1.024 200 V CB -0.591 31.231 31.823 -0.002 0.000 0.651 200 V HN 0.382 nan 8.190 nan 0.000 0.449 201 N N 0.320 119.019 118.700 -0.002 0.000 2.120 201 N HA -0.150 4.591 4.740 0.000 0.000 0.188 201 N C 1.902 177.410 175.510 -0.004 0.000 1.024 201 N CA 1.635 54.683 53.050 -0.003 0.000 0.852 201 N CB -0.662 37.823 38.487 -0.003 0.000 1.003 201 N HN 0.453 nan 8.380 nan 0.000 0.424 202 V N 1.038 120.951 119.914 -0.003 0.000 2.427 202 V HA -0.088 4.032 4.120 0.000 0.000 0.248 202 V C 2.005 178.098 176.094 -0.003 0.000 1.051 202 V CA 1.162 63.460 62.300 -0.003 0.000 1.048 202 V CB -0.315 31.506 31.823 -0.002 0.000 0.666 202 V HN 0.195 nan 8.190 nan 0.000 0.456 203 L N -0.312 120.910 121.223 -0.002 0.000 2.056 203 L HA -0.119 4.221 4.340 0.000 0.000 0.207 203 L C 2.779 179.648 176.870 -0.002 0.000 1.078 203 L CA 1.975 56.814 54.840 -0.001 0.000 0.749 203 L CB -0.540 41.518 42.059 -0.000 0.000 0.901 203 L HN 0.278 nan 8.230 nan 0.000 0.433 204 K N -0.353 120.045 120.400 -0.003 0.000 2.147 204 K HA -0.200 4.120 4.320 0.000 0.000 0.205 204 K C 1.944 178.541 176.600 -0.006 0.000 1.049 204 K CA 1.015 57.300 56.287 -0.004 0.000 0.936 204 K CB -0.136 32.361 32.500 -0.005 0.000 0.722 204 K HN 0.099 nan 8.250 nan 0.000 0.446 205 L N 0.975 122.194 121.223 -0.007 0.000 2.095 205 L HA -0.081 4.259 4.340 0.000 0.000 0.204 205 L C 1.929 178.793 176.870 -0.009 0.000 1.080 205 L CA 1.861 56.695 54.840 -0.009 0.000 0.759 205 L CB -0.663 41.390 42.059 -0.009 0.000 0.914 205 L HN 0.039 nan 8.230 nan 0.000 0.439 206 T N -1.022 113.529 114.554 -0.006 0.000 2.720 206 T HA -0.174 4.177 4.350 0.000 0.000 0.268 206 T C 1.999 176.698 174.700 -0.003 0.000 1.037 206 T CA 1.671 63.769 62.100 -0.004 0.000 1.144 206 T CB -0.402 68.466 68.868 0.000 0.000 0.864 206 T HN 0.182 nan 8.240 nan 0.000 0.444 207 V N 1.288 121.201 119.914 -0.003 0.000 2.295 207 V HA -0.185 3.935 4.120 0.000 0.000 0.246 207 V C 2.527 178.618 176.094 -0.006 0.000 1.049 207 V CA 1.729 64.028 62.300 -0.002 0.000 1.024 207 V CB -0.555 31.266 31.823 -0.002 0.000 0.648 207 V HN 0.526 nan 8.190 nan 0.000 0.447 208 E N -0.227 119.967 120.200 -0.010 0.000 2.058 208 E HA -0.252 4.098 4.350 0.000 0.000 0.194 208 E C 2.012 178.600 176.600 -0.020 0.000 0.997 208 E CA 1.612 58.004 56.400 -0.014 0.000 0.801 208 E CB -0.174 29.517 29.700 -0.015 0.000 0.746 208 E HN 0.592 nan 8.360 nan 0.000 0.450 209 D N 0.496 120.882 120.400 -0.022 0.000 2.097 209 D HA -0.145 4.496 4.640 0.000 0.000 0.195 209 D C 2.050 178.332 176.300 -0.031 0.000 0.989 209 D CA 0.821 54.801 54.000 -0.033 0.000 0.827 209 D CB -0.250 40.533 40.800 -0.029 0.000 0.966 209 D HN 0.128 nan 8.370 nan 0.000 0.456 210 L N 0.719 121.935 121.223 -0.012 0.000 2.083 210 L HA -0.171 4.169 4.340 0.000 0.000 0.209 210 L C 2.335 179.206 176.870 0.003 0.000 1.083 210 L CA 1.181 56.024 54.840 0.004 0.000 0.752 210 L CB -0.302 41.768 42.059 0.018 0.000 0.899 210 L HN 0.046 nan 8.230 nan 0.000 0.433 211 E N 0.111 120.308 120.200 -0.004 0.000 2.051 211 E HA -0.244 4.106 4.350 0.000 0.000 0.192 211 E C 2.189 178.785 176.600 -0.007 0.000 0.991 211 E CA 1.268 57.665 56.400 -0.004 0.000 0.799 211 E CB 0.000 29.695 29.700 -0.008 0.000 0.748 211 E HN 0.424 nan 8.360 nan 0.000 0.449 212 K N 0.728 121.114 120.400 -0.023 0.000 2.097 212 K HA -0.197 4.123 4.320 0.000 0.000 0.206 212 K C 2.173 178.738 176.600 -0.059 0.000 1.049 212 K CA 1.244 57.510 56.287 -0.035 0.000 0.933 212 K CB -0.054 32.409 32.500 -0.063 0.000 0.717 212 K HN 0.115 nan 8.250 nan 0.000 0.442 213 E N 0.905 121.048 120.200 -0.096 0.000 2.047 213 E HA -0.197 4.154 4.350 0.000 0.000 0.191 213 E C 2.280 178.781 176.600 -0.165 0.000 0.987 213 E CA 0.760 57.042 56.400 -0.196 0.000 0.799 213 E CB 0.135 29.762 29.700 -0.122 0.000 0.752 213 E HN 0.089 nan 8.360 nan 0.000 0.449 214 R N 0.908 121.412 120.500 0.006 0.000 2.080 214 R HA -0.184 4.157 4.340 0.000 0.000 0.236 214 R C 1.508 177.888 176.300 0.133 0.000 1.137 214 R CA 2.136 58.299 56.100 0.106 0.000 0.943 214 R CB -0.585 29.761 30.300 0.077 0.000 0.846 214 R HN 0.210 nan 8.270 nan 0.000 0.431 215 D N -0.085 120.369 120.400 0.091 0.000 2.123 215 D HA -0.177 4.463 4.640 0.000 0.000 0.196 215 D C 1.628 178.037 176.300 0.181 0.000 0.992 215 D CA 1.118 55.198 54.000 0.133 0.000 0.833 215 D CB -0.495 40.355 40.800 0.084 0.000 0.954 215 D HN 0.211 nan 8.370 nan 0.000 0.455 216 F N 0.516 120.420 119.950 -0.077 0.000 2.075 216 F HA -0.269 4.258 4.527 -0.001 0.000 0.297 216 F C 1.975 177.754 175.800 -0.036 0.000 1.113 216 F CA 1.394 59.318 58.000 -0.126 0.000 1.218 216 F CB -0.463 38.354 39.000 -0.306 0.000 0.984 216 F HN -0.055 nan 8.300 nan 0.000 0.472 217 Y N -1.139 119.207 120.300 0.076 0.000 2.263 217 Y HA -0.132 4.419 4.550 0.001 0.000 0.292 217 Y C 2.302 178.180 175.900 -0.036 0.000 1.130 217 Y CA 0.955 59.016 58.100 -0.065 0.000 1.179 217 Y CB -1.562 36.931 38.460 0.055 0.000 0.998 217 Y HN 0.205 nan 8.280 nan 0.000 0.532 218 F N 0.580 120.585 119.950 0.092 0.000 2.134 218 F HA -0.079 4.449 4.527 0.002 0.000 0.299 218 F C 2.387 178.185 175.800 -0.003 0.000 1.097 218 F CA 1.656 59.682 58.000 0.044 0.000 1.264 218 F CB -0.684 38.344 39.000 0.047 0.000 1.001 218 F HN 0.017 nan 8.300 nan 0.000 0.479 219 G N 0.067 108.894 108.800 0.044 0.000 2.422 219 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 219 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 219 G C 1.768 176.558 174.900 -0.184 0.000 1.146 219 G CA 0.841 45.906 45.100 -0.059 0.000 0.769 219 G HN 0.325 nan 8.290 nan 0.000 0.547 220 K N -0.197 120.070 120.400 -0.222 0.000 2.026 220 K HA 0.054 4.374 4.320 0.000 0.000 0.208 220 K C 2.528 178.998 176.600 -0.216 0.000 1.048 220 K CA 0.826 56.978 56.287 -0.224 0.000 0.929 220 K CB -0.310 32.043 32.500 -0.245 0.000 0.713 220 K HN 0.267 nan 8.250 nan 0.000 0.439 221 L N 0.486 121.552 121.223 -0.260 0.000 2.046 221 L HA -0.197 4.143 4.340 0.000 0.000 0.208 221 L C 2.636 179.301 176.870 -0.342 0.000 1.077 221 L CA 1.061 55.724 54.840 -0.294 0.000 0.747 221 L CB -0.365 41.500 42.059 -0.323 0.000 0.896 221 L HN 0.116 nan 8.230 nan 0.000 0.432 222 R N 0.789 121.005 120.500 -0.472 0.000 2.091 222 R HA -0.164 4.176 4.340 0.000 0.000 0.238 222 R C 1.973 178.163 176.300 -0.184 0.000 1.136 222 R CA 1.716 57.608 56.100 -0.346 0.000 0.959 222 R CB -0.525 29.564 30.300 -0.352 0.000 0.856 222 R HN 0.337 nan 8.270 nan 0.000 0.437 223 N N 0.172 118.775 118.700 -0.162 0.000 2.244 223 N HA -0.088 4.652 4.740 0.000 0.000 0.183 223 N C 1.784 177.233 175.510 -0.103 0.000 1.016 223 N CA 1.567 54.553 53.050 -0.107 0.000 0.866 223 N CB -0.097 38.335 38.487 -0.092 0.000 0.980 223 N HN 0.320 nan 8.380 nan 0.000 0.430 224 I N 1.234 121.728 120.570 -0.128 0.000 2.252 224 I HA -0.200 3.970 4.170 0.000 0.000 0.245 224 I C 2.448 178.495 176.117 -0.116 0.000 1.102 224 I CA 0.887 62.117 61.300 -0.117 0.000 1.385 224 I CB -0.190 37.731 38.000 -0.130 0.000 1.064 224 I HN 0.179 nan 8.210 nan 0.000 0.414 225 E N 1.523 121.639 120.200 -0.140 0.000 2.085 225 E HA -0.240 4.110 4.350 0.000 0.000 0.194 225 E C 2.343 178.906 176.600 -0.063 0.000 0.994 225 E CA 1.316 57.645 56.400 -0.119 0.000 0.801 225 E CB -0.055 29.575 29.700 -0.118 0.000 0.743 225 E HN 0.459 nan 8.360 nan 0.000 0.453 226 L N 0.577 121.765 121.223 -0.057 0.000 2.046 226 L HA -0.193 4.147 4.340 0.000 0.000 0.208 226 L C 2.554 179.406 176.870 -0.030 0.000 1.077 226 L CA 0.941 55.762 54.840 -0.032 0.000 0.747 226 L CB -0.344 41.696 42.059 -0.031 0.000 0.896 226 L HN 0.273 nan 8.230 nan 0.000 0.432 227 I N -0.979 119.566 120.570 -0.042 0.000 2.226 227 I HA -0.329 3.841 4.170 0.000 0.000 0.245 227 I C 2.666 178.763 176.117 -0.033 0.000 1.100 227 I CA 1.083 62.361 61.300 -0.036 0.000 1.374 227 I CB -0.462 37.511 38.000 -0.044 0.000 1.057 227 I HN 0.383 nan 8.210 nan 0.000 0.413 228 C N 0.460 119.735 119.300 -0.042 0.000 2.413 228 C HA -0.185 4.275 4.460 0.000 0.000 0.276 228 C C 2.863 177.844 174.990 -0.015 0.000 1.248 228 C CA 0.900 59.896 59.018 -0.036 0.000 1.742 228 C CB -1.167 26.537 27.740 -0.059 0.000 2.017 228 C HN 0.528 nan 8.230 nan 0.000 0.481 229 Q N 0.403 120.199 119.800 -0.006 0.000 2.124 229 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 229 Q C 1.995 177.997 176.000 0.003 0.000 0.977 229 Q CA 1.473 57.281 55.803 0.009 0.000 0.850 229 Q CB -0.240 28.508 28.738 0.017 0.000 0.901 229 Q HN 0.709 nan 8.270 nan 0.000 0.429 230 E N 0.369 120.567 120.200 -0.004 0.000 2.204 230 E HA -0.092 4.259 4.350 0.000 0.000 0.195 230 E C 0.968 177.565 176.600 -0.005 0.000 0.990 230 E CA 0.619 57.016 56.400 -0.004 0.000 0.821 230 E CB 0.155 29.851 29.700 -0.008 0.000 0.750 230 E HN 0.289 nan 8.360 nan 0.000 0.477 231 N N 0.866 119.562 118.700 -0.007 0.000 2.234 231 N HA -0.029 4.712 4.740 0.000 0.000 0.227 231 N C 0.648 176.155 175.510 -0.005 0.000 1.151 231 N CA 0.119 53.164 53.050 -0.008 0.000 0.865 231 N CB 0.560 39.039 38.487 -0.013 0.000 1.066 231 N HN 0.356 nan 8.380 nan 0.000 0.515 232 E N 0.086 120.286 120.200 -0.000 0.000 2.265 232 E HA -0.090 4.261 4.350 0.000 0.000 0.196 232 E C 1.745 178.347 176.600 0.003 0.000 0.996 232 E CA 0.985 57.387 56.400 0.004 0.000 0.832 232 E CB -0.294 29.413 29.700 0.012 0.000 0.756 232 E HN 0.090 nan 8.360 nan 0.000 0.491 233 G N 1.314 110.115 108.800 0.002 0.000 2.471 233 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 233 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 233 G C 1.278 176.178 174.900 -0.000 0.000 1.125 233 G CA 0.396 45.496 45.100 0.001 0.000 0.775 233 G HN 0.280 nan 8.290 nan 0.000 0.548 234 E N -0.151 120.048 120.200 -0.002 0.000 2.204 234 E HA -0.081 4.269 4.350 0.000 0.000 0.194 234 E C 0.979 177.577 176.600 -0.003 0.000 0.989 234 E CA 0.021 56.419 56.400 -0.003 0.000 0.824 234 E CB -0.109 29.588 29.700 -0.006 0.000 0.756 234 E HN 0.498 nan 8.360 nan 0.000 0.477 235 N N 1.778 120.477 118.700 -0.001 0.000 2.725 235 N HA -0.178 4.562 4.740 0.000 0.000 0.251 235 N C -1.165 174.343 175.510 -0.003 0.000 1.031 235 N CA 0.064 53.113 53.050 -0.000 0.000 0.720 235 N CB -0.623 37.864 38.487 0.001 0.000 0.930 235 N HN 0.095 nan 8.380 nan 0.000 0.543 236 D N 0.694 121.091 120.400 -0.005 0.000 2.336 236 D HA 0.186 4.827 4.640 0.000 0.000 0.249 236 D C -0.945 175.349 176.300 -0.009 0.000 1.213 236 D CA -2.042 51.953 54.000 -0.008 0.000 0.870 236 D CB 1.116 41.909 40.800 -0.011 0.000 1.076 236 D HN 0.227 nan 8.370 nan 0.000 0.483 237 P HA -0.160 nan 4.420 nan 0.000 0.218 237 P C 1.557 178.849 177.300 -0.013 0.000 1.148 237 P CA 0.462 63.557 63.100 -0.008 0.000 0.822 237 P CB 0.411 32.107 31.700 -0.007 0.000 0.784 238 V N 0.518 120.423 119.914 -0.016 0.000 2.295 238 V HA -0.221 3.900 4.120 0.000 0.000 0.246 238 V C 2.779 178.856 176.094 -0.028 0.000 1.049 238 V CA 1.608 63.895 62.300 -0.021 0.000 1.024 238 V CB -1.200 30.610 31.823 -0.021 0.000 0.648 238 V HN 0.038 nan 8.190 nan 0.000 0.447 239 L N -0.343 120.864 121.223 -0.028 0.000 2.141 239 L HA -0.196 4.144 4.340 0.000 0.000 0.209 239 L C 2.613 179.461 176.870 -0.037 0.000 1.094 239 L CA 1.442 56.261 54.840 -0.036 0.000 0.763 239 L CB -0.564 41.477 42.059 -0.030 0.000 0.908 239 L HN 0.391 nan 8.230 nan 0.000 0.437 240 Q N 0.802 120.588 119.800 -0.023 0.000 2.084 240 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 240 Q C 2.228 178.214 176.000 -0.024 0.000 0.978 240 Q CA 1.674 57.468 55.803 -0.015 0.000 0.844 240 Q CB -0.054 28.682 28.738 -0.003 0.000 0.898 240 Q HN 0.279 nan 8.270 nan 0.000 0.426 241 R N -0.376 120.107 120.500 -0.027 0.000 2.091 241 R HA -0.089 4.252 4.340 0.000 0.000 0.238 241 R C 2.364 178.633 176.300 -0.053 0.000 1.136 241 R CA 1.629 57.710 56.100 -0.032 0.000 0.959 241 R CB -0.437 29.846 30.300 -0.028 0.000 0.856 241 R HN 0.361 nan 8.270 nan 0.000 0.437 242 I N 0.088 120.619 120.570 -0.066 0.000 2.179 242 I HA -0.258 3.912 4.170 0.000 0.000 0.242 242 I C 2.256 178.283 176.117 -0.150 0.000 1.088 242 I CA 1.079 62.321 61.300 -0.097 0.000 1.357 242 I CB -0.247 37.698 38.000 -0.091 0.000 1.051 242 I HN -0.022 nan 8.210 nan 0.000 0.409 243 V N 0.940 120.763 119.914 -0.152 0.000 2.332 243 V HA -0.330 3.790 4.120 0.000 0.000 0.248 243 V C 2.083 178.035 176.094 -0.237 0.000 1.055 243 V CA 2.115 64.267 62.300 -0.247 0.000 1.038 243 V CB -0.704 31.057 31.823 -0.104 0.000 0.651 243 V HN 0.414 nan 8.190 nan 0.000 0.450 244 D N -0.068 120.282 120.400 -0.082 0.000 2.123 244 D HA -0.146 4.494 4.640 0.000 0.000 0.196 244 D C 2.106 178.381 176.300 -0.042 0.000 0.992 244 D CA 1.184 55.174 54.000 -0.016 0.000 0.833 244 D CB -0.246 40.554 40.800 0.001 0.000 0.954 244 D HN 0.274 nan 8.370 nan 0.000 0.455 245 I N 0.774 121.296 120.570 -0.080 0.000 2.127 245 I HA -0.229 3.942 4.170 0.000 0.000 0.241 245 I C 2.589 178.640 176.117 -0.110 0.000 1.075 245 I CA 0.847 62.100 61.300 -0.079 0.000 1.334 245 I CB -1.203 36.746 38.000 -0.085 0.000 1.040 245 I HN 0.084 nan 8.210 nan 0.000 0.405 246 L N -0.561 120.522 121.223 -0.234 0.000 2.043 246 L HA -0.265 4.075 4.340 0.000 0.000 0.212 246 L C 2.297 179.064 176.870 -0.172 0.000 1.075 246 L CA 1.666 56.314 54.840 -0.320 0.000 0.752 246 L CB -0.774 40.910 42.059 -0.626 0.000 0.891 246 L HN 0.214 nan 8.230 nan 0.000 0.432 247 Y N -0.409 119.890 120.300 -0.001 0.000 2.466 247 Y HA 0.367 4.917 4.550 -0.000 0.000 0.272 247 Y C 1.315 177.222 175.900 0.013 0.000 1.169 247 Y CA -0.873 57.234 58.100 0.011 0.000 1.285 247 Y CB -0.976 37.489 38.460 0.007 0.000 1.078 247 Y HN -0.009 nan 8.280 nan 0.000 0.523 248 A N 0.949 123.840 122.820 0.118 0.000 2.462 248 A HA 0.372 4.692 4.320 0.000 0.000 0.243 248 A C 0.947 178.577 177.584 0.076 0.000 1.076 248 A CA 0.210 52.294 52.037 0.078 0.000 0.773 248 A CB -0.153 18.870 19.000 0.038 0.000 1.010 248 A HN 0.347 nan 8.150 nan 0.000 0.493 249 T N 0.176 114.766 114.554 0.060 0.000 2.862 249 T HA 0.492 4.842 4.350 0.000 0.000 0.276 249 T C 0.218 174.942 174.700 0.039 0.000 0.974 249 T CA -0.172 61.959 62.100 0.052 0.000 0.966 249 T CB 0.507 69.400 68.868 0.041 0.000 1.072 249 T HN 0.776 nan 8.240 nan 0.000 0.538 250 D N 0.000 120.421 120.400 0.036 0.000 6.856 250 D HA 0.000 4.640 4.640 0.000 0.000 0.175 250 D CA 0.000 54.017 54.000 0.028 0.000 0.868 250 D CB 0.000 40.816 40.800 0.027 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683