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 1kil_1_B DATA FIRST_RESID 192 DATA SEQUENCE LSEIETRHSE IIKLENSIRE LHDMFMDMAM LVESQGEMID RIEYNVEHAV DATA SEQUENCE DYVERAVSD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 192 L C 0.000 176.871 176.870 0.002 0.000 1.165 192 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 192 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 193 S N -0.103 115.600 115.700 0.005 0.000 2.345 193 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 193 S C 1.720 176.328 174.600 0.014 0.000 1.031 193 S CA 1.491 59.696 58.200 0.009 0.000 0.984 193 S CB -0.261 62.944 63.200 0.007 0.000 0.874 193 S HN 0.524 nan 8.310 nan 0.000 0.451 194 E N 1.154 121.362 120.200 0.013 0.000 2.118 194 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 194 E C 1.954 178.568 176.600 0.024 0.000 0.992 194 E CA 1.396 57.806 56.400 0.016 0.000 0.804 194 E CB -0.414 29.293 29.700 0.012 0.000 0.741 194 E HN 0.696 nan 8.360 nan 0.000 0.458 195 I N 0.309 120.891 120.570 0.020 0.000 2.406 195 I HA -0.171 3.999 4.170 -0.000 0.000 0.249 195 I C 2.514 178.657 176.117 0.044 0.000 1.122 195 I CA 0.890 62.205 61.300 0.026 0.000 1.431 195 I CB -0.219 37.783 38.000 0.004 0.000 1.087 195 I HN 0.072 nan 8.210 nan 0.000 0.424 196 E N 1.120 121.338 120.200 0.031 0.000 2.051 196 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 196 E C 2.225 178.872 176.600 0.080 0.000 0.991 196 E CA 2.424 58.850 56.400 0.043 0.000 0.799 196 E CB -0.156 29.558 29.700 0.024 0.000 0.748 196 E HN 0.532 nan 8.360 nan 0.000 0.449 197 T N -1.604 112.983 114.554 0.055 0.000 2.732 197 T HA -0.118 4.231 4.350 -0.000 0.000 0.261 197 T C 2.063 176.794 174.700 0.051 0.000 1.040 197 T CA 1.174 63.301 62.100 0.046 0.000 1.145 197 T CB -0.397 68.487 68.868 0.027 0.000 0.866 197 T HN -0.012 nan 8.240 nan 0.000 0.427 198 R N 0.616 121.147 120.500 0.051 0.000 2.133 198 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 198 R C 2.306 178.642 176.300 0.059 0.000 1.151 198 R CA 2.143 58.270 56.100 0.045 0.000 0.971 198 R CB -1.344 28.983 30.300 0.046 0.000 0.866 198 R HN 0.782 nan 8.270 nan 0.000 0.447 199 H N -0.768 118.302 119.070 -0.001 0.000 2.353 199 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 199 H C 1.810 177.137 175.328 -0.001 0.000 1.090 199 H CA 2.218 58.265 56.048 -0.001 0.000 1.327 199 H CB -0.147 29.614 29.762 -0.001 0.000 1.383 199 H HN 0.169 nan 8.280 nan 0.000 0.508 200 S N 0.286 115.966 115.700 -0.035 0.000 2.356 200 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 200 S C 1.905 176.447 174.600 -0.097 0.000 1.032 200 S CA 1.244 59.394 58.200 -0.083 0.000 1.005 200 S CB -0.121 63.079 63.200 -0.000 0.000 0.867 200 S HN 0.551 nan 8.310 nan 0.000 0.449 201 E N 0.969 121.137 120.200 -0.053 0.000 2.049 201 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 201 E C 2.054 178.613 176.600 -0.068 0.000 1.007 201 E CA 1.084 57.458 56.400 -0.043 0.000 0.809 201 E CB -0.365 29.324 29.700 -0.019 0.000 0.749 201 E HN 0.349 nan 8.360 nan 0.000 0.450 202 I N 1.380 121.895 120.570 -0.091 0.000 2.145 202 I HA -0.284 3.886 4.170 -0.000 0.000 0.244 202 I C 2.412 178.451 176.117 -0.130 0.000 1.075 202 I CA 1.286 62.525 61.300 -0.102 0.000 1.332 202 I CB -0.721 37.215 38.000 -0.106 0.000 1.033 202 I HN 0.148 nan 8.210 nan 0.000 0.410 203 I N 0.506 120.950 120.570 -0.210 0.000 2.353 203 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 203 I C 2.482 178.541 176.117 -0.096 0.000 1.119 203 I CA 1.039 62.235 61.300 -0.174 0.000 1.417 203 I CB -1.236 36.622 38.000 -0.237 0.000 1.078 203 I HN 0.312 nan 8.210 nan 0.000 0.421 204 K N 1.140 121.490 120.400 -0.083 0.000 2.032 204 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 204 K C 2.251 178.830 176.600 -0.035 0.000 1.048 204 K CA 1.529 57.788 56.287 -0.047 0.000 0.927 204 K CB -0.215 32.263 32.500 -0.037 0.000 0.712 204 K HN 0.129 nan 8.250 nan 0.000 0.441 205 L N 1.948 123.148 121.223 -0.038 0.000 2.046 205 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 205 L C 2.314 179.171 176.870 -0.022 0.000 1.077 205 L CA 1.903 56.728 54.840 -0.024 0.000 0.747 205 L CB -0.616 41.429 42.059 -0.024 0.000 0.896 205 L HN 0.327 nan 8.230 nan 0.000 0.432 206 E N -0.688 119.490 120.200 -0.036 0.000 2.058 206 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 206 E C 1.859 178.446 176.600 -0.022 0.000 0.997 206 E CA 1.400 57.780 56.400 -0.033 0.000 0.801 206 E CB -0.072 29.599 29.700 -0.047 0.000 0.746 206 E HN 0.564 nan 8.360 nan 0.000 0.450 207 N N 0.333 119.019 118.700 -0.024 0.000 2.149 207 N HA -0.123 4.616 4.740 -0.000 0.000 0.188 207 N C 1.922 177.435 175.510 0.005 0.000 1.019 207 N CA 1.341 54.385 53.050 -0.011 0.000 0.857 207 N CB -0.364 38.114 38.487 -0.014 0.000 0.997 207 N HN 0.062 nan 8.380 nan 0.000 0.426 208 S N 0.776 116.479 115.700 0.005 0.000 2.402 208 S HA 0.085 4.555 4.470 -0.000 0.000 0.229 208 S C 2.031 176.652 174.600 0.036 0.000 1.021 208 S CA 0.403 58.614 58.200 0.018 0.000 0.974 208 S CB 0.045 63.254 63.200 0.014 0.000 0.800 208 S HN 0.293 nan 8.310 nan 0.000 0.484 209 I N 0.800 121.387 120.570 0.028 0.000 2.500 209 I HA -0.059 4.111 4.170 -0.000 0.000 0.252 209 I C 2.559 178.716 176.117 0.067 0.000 1.142 209 I CA 0.574 61.902 61.300 0.046 0.000 1.451 209 I CB -0.109 37.902 38.000 0.019 0.000 1.093 209 I HN 0.123 nan 8.210 nan 0.000 0.430 210 R N 0.691 121.213 120.500 0.036 0.000 2.081 210 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 210 R C 2.014 178.379 176.300 0.108 0.000 1.131 210 R CA 1.354 57.480 56.100 0.043 0.000 0.960 210 R CB -0.496 29.811 30.300 0.011 0.000 0.856 210 R HN 0.477 nan 8.270 nan 0.000 0.436 211 E N 0.488 120.737 120.200 0.081 0.000 2.017 211 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 211 E C 2.003 178.671 176.600 0.113 0.000 0.997 211 E CA 1.024 57.472 56.400 0.079 0.000 0.804 211 E CB -0.119 29.610 29.700 0.048 0.000 0.757 211 E HN 0.046 nan 8.360 nan 0.000 0.448 212 L N 1.496 122.798 121.223 0.131 0.000 2.081 212 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 212 L C 2.431 179.490 176.870 0.315 0.000 1.080 212 L CA 2.185 57.143 54.840 0.196 0.000 0.754 212 L CB -0.775 41.416 42.059 0.219 0.000 0.893 212 L HN 0.363 nan 8.230 nan 0.000 0.433 213 H N -0.862 118.306 119.070 0.163 0.000 2.321 213 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 213 H C 1.813 177.232 175.328 0.151 0.000 1.087 213 H CA 1.960 58.100 56.048 0.153 0.000 1.319 213 H CB -0.045 29.757 29.762 0.067 0.000 1.379 213 H HN 0.440 nan 8.280 nan 0.000 0.501 214 D N 0.468 120.988 120.400 0.199 0.000 2.126 214 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 214 D C 2.478 178.788 176.300 0.017 0.000 1.001 214 D CA 1.717 55.773 54.000 0.094 0.000 0.841 214 D CB -0.164 40.692 40.800 0.094 0.000 0.949 214 D HN 0.474 nan 8.370 nan 0.000 0.446 215 M N -0.734 118.875 119.600 0.015 0.000 2.117 215 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 215 M C 2.269 178.494 176.300 -0.125 0.000 1.065 215 M CA 1.079 56.335 55.300 -0.073 0.000 1.114 215 M CB -0.392 32.132 32.600 -0.126 0.000 1.361 215 M HN -0.049 nan 8.290 nan 0.000 0.408 216 F N 0.532 120.435 119.950 -0.079 0.000 2.134 216 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 216 F C 2.503 178.226 175.800 -0.129 0.000 1.097 216 F CA 1.316 59.259 58.000 -0.095 0.000 1.264 216 F CB -0.349 38.589 39.000 -0.104 0.000 1.001 216 F HN 0.075 nan 8.300 nan 0.000 0.479 217 M N -0.422 119.165 119.600 -0.021 0.000 2.099 217 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 217 M C 1.809 178.088 176.300 -0.035 0.000 1.067 217 M CA 1.509 56.762 55.300 -0.078 0.000 1.124 217 M CB -1.241 31.259 32.600 -0.166 0.000 1.353 217 M HN 0.058 nan 8.290 nan 0.000 0.410 218 D N 0.072 120.450 120.400 -0.036 0.000 2.144 218 D HA -0.152 4.487 4.640 -0.000 0.000 0.199 218 D C 1.919 178.197 176.300 -0.037 0.000 0.984 218 D CA 1.107 55.089 54.000 -0.030 0.000 0.834 218 D CB -0.268 40.514 40.800 -0.030 0.000 0.955 218 D HN 0.240 nan 8.370 nan 0.000 0.465 219 M N 1.155 120.721 119.600 -0.057 0.000 2.108 219 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 219 M C 1.929 178.212 176.300 -0.028 0.000 1.066 219 M CA 1.626 56.888 55.300 -0.063 0.000 1.107 219 M CB -0.300 32.230 32.600 -0.117 0.000 1.356 219 M HN -0.025 nan 8.290 nan 0.000 0.406 220 A N -0.302 122.515 122.820 -0.006 0.000 1.898 220 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 220 A C 2.219 179.802 177.584 -0.002 0.000 1.181 220 A CA 1.940 53.982 52.037 0.008 0.000 0.620 220 A CB -0.711 18.302 19.000 0.022 0.000 0.819 220 A HN 0.633 nan 8.150 nan 0.000 0.442 221 M N -0.797 118.799 119.600 -0.008 0.000 2.159 221 M HA -0.094 4.385 4.480 -0.000 0.000 0.263 221 M C 2.100 178.394 176.300 -0.010 0.000 1.063 221 M CA 1.280 56.576 55.300 -0.008 0.000 1.110 221 M CB -0.435 32.159 32.600 -0.009 0.000 1.374 221 M HN 0.392 nan 8.290 nan 0.000 0.411 222 L N -0.865 120.349 121.223 -0.014 0.000 2.017 222 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 222 L C 2.336 179.198 176.870 -0.012 0.000 1.073 222 L CA 0.914 55.745 54.840 -0.015 0.000 0.745 222 L CB -0.572 41.474 42.059 -0.022 0.000 0.894 222 L HN 0.095 nan 8.230 nan 0.000 0.432 223 V N -0.216 119.691 119.914 -0.011 0.000 2.515 223 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 223 V C 2.428 178.519 176.094 -0.004 0.000 1.058 223 V CA 1.834 64.130 62.300 -0.007 0.000 1.064 223 V CB -0.373 31.447 31.823 -0.005 0.000 0.675 223 V HN 0.529 nan 8.190 nan 0.000 0.461 224 E N 0.039 120.237 120.200 -0.003 0.000 2.046 224 E HA -0.213 4.136 4.350 -0.000 0.000 0.190 224 E C 2.413 179.010 176.600 -0.005 0.000 0.982 224 E CA 1.405 57.803 56.400 -0.003 0.000 0.800 224 E CB -0.236 29.462 29.700 -0.002 0.000 0.756 224 E HN 0.488 nan 8.360 nan 0.000 0.449 225 S N 0.134 115.830 115.700 -0.006 0.000 2.353 225 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 225 S C 2.029 176.625 174.600 -0.007 0.000 1.035 225 S CA 1.800 59.995 58.200 -0.008 0.000 1.025 225 S CB -0.278 62.917 63.200 -0.008 0.000 0.902 225 S HN 0.383 nan 8.310 nan 0.000 0.440 226 Q N -0.096 119.700 119.800 -0.007 0.000 2.226 226 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 226 Q C 2.239 178.237 176.000 -0.003 0.000 0.975 226 Q CA 1.116 56.915 55.803 -0.005 0.000 0.866 226 Q CB -0.586 28.148 28.738 -0.006 0.000 0.915 226 Q HN 0.718 nan 8.270 nan 0.000 0.440 227 G N 0.765 109.563 108.800 -0.003 0.000 2.471 227 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.219 227 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.219 227 G C 1.179 176.077 174.900 -0.003 0.000 1.125 227 G CA 0.335 45.434 45.100 -0.001 0.000 0.775 227 G HN 0.209 nan 8.290 nan 0.000 0.548 228 E N 0.362 120.557 120.200 -0.008 0.000 2.106 228 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 228 E C 2.555 179.148 176.600 -0.012 0.000 0.984 228 E CA 0.690 57.081 56.400 -0.014 0.000 0.806 228 E CB -0.290 29.400 29.700 -0.016 0.000 0.750 228 E HN 0.483 nan 8.360 nan 0.000 0.458 229 M N 0.154 119.750 119.600 -0.006 0.000 2.156 229 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 229 M C 2.448 178.752 176.300 0.007 0.000 1.067 229 M CA 1.042 56.341 55.300 -0.002 0.000 1.131 229 M CB -0.244 32.356 32.600 -0.000 0.000 1.368 229 M HN 0.023 nan 8.290 nan 0.000 0.416 230 I N 1.207 121.782 120.570 0.007 0.000 2.208 230 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 230 I C 1.642 177.773 176.117 0.023 0.000 1.097 230 I CA 1.624 62.933 61.300 0.014 0.000 1.363 230 I CB -0.677 37.330 38.000 0.011 0.000 1.051 230 I HN 0.412 nan 8.210 nan 0.000 0.413 231 D N 0.003 120.414 120.400 0.018 0.000 2.355 231 D HA -0.151 4.489 4.640 -0.000 0.000 0.218 231 D C 2.032 178.360 176.300 0.047 0.000 1.004 231 D CA 0.271 54.291 54.000 0.033 0.000 0.880 231 D CB -0.292 40.521 40.800 0.021 0.000 0.911 231 D HN 0.247 nan 8.370 nan 0.000 0.528 232 R N 0.498 121.013 120.500 0.025 0.000 2.100 232 R HA 0.100 4.440 4.340 -0.000 0.000 0.220 232 R C 1.913 178.262 176.300 0.081 0.000 1.091 232 R CA 0.496 56.614 56.100 0.030 0.000 0.986 232 R CB -0.160 30.137 30.300 -0.005 0.000 0.888 232 R HN 0.176 nan 8.270 nan 0.000 0.444 233 I N 1.051 121.654 120.570 0.055 0.000 2.179 233 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 233 I C 2.544 178.698 176.117 0.062 0.000 1.088 233 I CA 1.607 62.938 61.300 0.051 0.000 1.357 233 I CB -0.349 37.670 38.000 0.032 0.000 1.051 233 I HN 0.376 nan 8.210 nan 0.000 0.409 234 E N 0.431 120.672 120.200 0.069 0.000 2.110 234 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 234 E C 2.276 178.933 176.600 0.095 0.000 0.988 234 E CA 1.340 57.781 56.400 0.068 0.000 0.804 234 E CB -0.180 29.559 29.700 0.065 0.000 0.745 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 Y N 1.717 122.008 120.300 -0.015 0.000 2.114 235 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 235 Y C 2.020 177.867 175.900 -0.089 0.000 1.143 235 Y CA 2.097 60.168 58.100 -0.048 0.000 1.135 235 Y CB -0.230 38.169 38.460 -0.102 0.000 0.980 235 Y HN 0.089 nan 8.280 nan 0.000 0.499 236 N N -0.214 118.505 118.700 0.032 0.000 2.166 236 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 236 N C 1.901 177.403 175.510 -0.013 0.000 1.019 236 N CA 1.641 54.670 53.050 -0.034 0.000 0.856 236 N CB -0.442 38.075 38.487 0.050 0.000 0.993 236 N HN 0.308 nan 8.380 nan 0.000 0.426 237 V N 1.278 121.198 119.914 0.010 0.000 2.453 237 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 237 V C 2.339 178.433 176.094 0.001 0.000 1.048 237 V CA 1.324 63.634 62.300 0.016 0.000 1.049 237 V CB -0.451 31.383 31.823 0.018 0.000 0.672 237 V HN 0.324 nan 8.190 nan 0.000 0.457 238 E N -0.337 119.859 120.200 -0.007 0.000 2.077 238 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 238 E C 2.181 178.738 176.600 -0.073 0.000 0.989 238 E CA 1.553 57.938 56.400 -0.026 0.000 0.800 238 E CB -0.151 29.547 29.700 -0.004 0.000 0.746 238 E HN 0.746 nan 8.360 nan 0.000 0.452 239 H N -0.924 117.957 119.070 -0.314 0.000 2.395 239 H HA 0.010 4.566 4.556 -0.000 0.000 0.299 239 H C 2.064 177.221 175.328 -0.285 0.000 1.070 239 H CA 0.590 56.390 56.048 -0.414 0.000 1.356 239 H CB 0.137 29.633 29.762 -0.444 0.000 1.401 239 H HN 0.291 nan 8.280 nan 0.000 0.524 240 A N 0.987 123.838 122.820 0.053 0.000 1.902 240 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 240 A C 2.697 180.312 177.584 0.052 0.000 1.181 240 A CA 1.398 53.506 52.037 0.118 0.000 0.623 240 A CB -0.861 18.192 19.000 0.088 0.000 0.818 240 A HN 0.172 nan 8.150 nan 0.000 0.443 241 V N 0.545 120.453 119.914 -0.010 0.000 2.287 241 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 241 V C 2.347 178.408 176.094 -0.055 0.000 1.053 241 V CA 2.603 64.888 62.300 -0.025 0.000 1.027 241 V CB -0.846 30.953 31.823 -0.040 0.000 0.646 241 V HN 0.792 nan 8.190 nan 0.000 0.447 242 D N -1.419 118.895 120.400 -0.144 0.000 2.144 242 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 242 D C 1.993 178.221 176.300 -0.120 0.000 0.978 242 D CA 1.203 55.088 54.000 -0.192 0.000 0.833 242 D CB -0.137 40.453 40.800 -0.351 0.000 0.961 242 D HN 0.466 nan 8.370 nan 0.000 0.470 243 Y N 0.028 120.301 120.300 -0.045 0.000 2.224 243 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 243 Y C 2.476 178.364 175.900 -0.020 0.000 1.146 243 Y CA 0.554 58.638 58.100 -0.027 0.000 1.182 243 Y CB -0.737 37.718 38.460 -0.009 0.000 0.983 243 Y HN -0.031 nan 8.280 nan 0.000 0.524 244 V N -0.316 119.684 119.914 0.143 0.000 2.453 244 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 244 V C 2.087 178.207 176.094 0.043 0.000 1.048 244 V CA 1.737 64.083 62.300 0.076 0.000 1.049 244 V CB -0.481 31.374 31.823 0.053 0.000 0.672 244 V HN 0.350 nan 8.190 nan 0.000 0.457 245 E N -0.051 120.162 120.200 0.023 0.000 2.085 245 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 245 E C 2.521 179.129 176.600 0.012 0.000 0.994 245 E CA 1.221 57.624 56.400 0.005 0.000 0.801 245 E CB -0.123 29.566 29.700 -0.017 0.000 0.743 245 E HN 0.513 nan 8.360 nan 0.000 0.453 246 R N 0.066 120.582 120.500 0.026 0.000 2.092 246 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 246 R C 2.364 178.685 176.300 0.035 0.000 1.119 246 R CA 0.932 57.052 56.100 0.033 0.000 0.970 246 R CB -0.259 30.077 30.300 0.060 0.000 0.864 246 R HN 0.095 nan 8.270 nan 0.000 0.440 247 A N 1.063 123.910 122.820 0.045 0.000 1.940 247 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 247 A C 2.028 179.623 177.584 0.018 0.000 1.176 247 A CA 1.798 53.853 52.037 0.030 0.000 0.631 247 A CB -0.260 18.758 19.000 0.031 0.000 0.814 247 A HN 0.274 nan 8.150 nan 0.000 0.446 248 V N -4.193 115.730 119.914 0.016 0.000 3.214 248 V HA 0.409 4.529 4.120 -0.000 0.000 0.330 248 V C 0.288 176.386 176.094 0.006 0.000 1.403 248 V CA 0.299 62.605 62.300 0.009 0.000 1.143 248 V CB 0.048 31.876 31.823 0.008 0.000 1.098 248 V HN 0.172 nan 8.190 nan 0.000 0.463 249 S N 2.532 118.236 115.700 0.007 0.000 2.150 249 S HA 0.454 4.924 4.470 -0.000 0.000 0.171 249 S C -0.343 174.259 174.600 0.003 0.000 1.620 249 S CA -0.677 57.525 58.200 0.003 0.000 1.190 249 S CB 0.186 63.386 63.200 0.000 0.000 1.102 249 S HN 0.916 nan 8.310 nan 0.000 0.464 250 D N 0.000 120.402 120.400 0.003 0.000 0.000 250 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 250 D CA 0.000 54.002 54.000 0.003 0.000 0.000 250 D CB 0.000 40.802 40.800 0.003 0.000 0.000 250 D HN 0.000 nan 8.370 nan 0.000 0.000