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 2xvc_1_A DATA FIRST_RESID 204 DATA SEQUENCE HHHHHMITER ELLDYIVNNG GFLDIEHFSK VYGVEKQEVV KLLEALKNKG DATA SEQUENCE LIAVES 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 204 H HA 0.000 nan 4.556 nan 0.000 0.296 204 H C 0.000 175.090 175.328 -0.397 0.000 0.993 204 H CA 0.000 55.916 56.048 -0.219 0.000 1.023 204 H CB 0.000 29.644 29.762 -0.197 0.000 1.292 205 H N 0.592 119.547 119.070 -0.191 0.000 2.505 205 H HA 0.376 4.932 4.556 0.000 0.000 0.355 205 H C -0.080 174.984 175.328 -0.440 0.000 1.179 205 H CA -0.074 55.854 56.048 -0.199 0.000 1.343 205 H CB 1.049 30.712 29.762 -0.165 0.000 1.501 205 H HN 0.436 nan 8.280 nan 0.000 0.569 206 H N -0.340 118.880 119.070 0.250 0.000 2.928 206 H HA 0.105 4.662 4.556 0.001 0.000 0.371 206 H C -0.019 175.415 175.328 0.176 0.000 1.186 206 H CA -0.576 55.519 56.048 0.079 0.000 1.134 206 H CB 1.525 31.225 29.762 -0.103 0.000 1.824 206 H HN 0.890 nan 8.280 nan 0.000 0.554 207 H N -1.037 118.200 119.070 0.279 0.000 2.861 207 H HA -0.170 4.386 4.556 0.000 0.000 0.289 207 H C 0.048 175.441 175.328 0.109 0.000 1.176 207 H CA 0.743 56.886 56.048 0.159 0.000 1.146 207 H CB -1.522 28.298 29.762 0.096 0.000 1.330 207 H HN 0.475 nan 8.280 nan 0.000 0.379 208 H N 0.396 119.545 119.070 0.131 0.000 2.707 208 H HA 0.217 4.774 4.556 0.001 0.000 0.359 208 H C 0.754 176.130 175.328 0.079 0.000 1.113 208 H CA 0.068 56.167 56.048 0.084 0.000 1.422 208 H CB 0.697 30.478 29.762 0.031 0.000 1.443 208 H HN 0.103 nan 8.280 nan 0.000 0.591 209 M N 4.090 123.775 119.600 0.142 0.000 2.383 209 M HA 0.375 4.855 4.480 0.001 0.000 0.325 209 M C 0.099 176.459 176.300 0.099 0.000 1.092 209 M CA -0.620 54.744 55.300 0.105 0.000 0.961 209 M CB 1.583 34.221 32.600 0.064 0.000 1.672 209 M HN 0.521 nan 8.290 nan 0.000 0.438 210 I N -0.879 119.744 120.570 0.087 0.000 3.042 210 I HA 0.815 4.985 4.170 0.001 0.000 0.310 210 I C 0.197 176.341 176.117 0.044 0.000 1.117 210 I CA -0.864 60.477 61.300 0.068 0.000 1.003 210 I CB 2.244 40.292 38.000 0.079 0.000 1.228 210 I HN 0.690 nan 8.210 nan 0.000 0.443 211 T N -1.304 113.269 114.554 0.032 0.000 2.874 211 T HA 0.363 4.714 4.350 0.001 0.000 0.281 211 T C 0.674 175.379 174.700 0.008 0.000 0.994 211 T CA -0.374 61.737 62.100 0.019 0.000 1.015 211 T CB 1.557 70.435 68.868 0.018 0.000 1.028 211 T HN 0.782 nan 8.240 nan 0.000 0.523 212 E N 0.042 120.243 120.200 0.001 0.000 2.118 212 E HA -0.196 4.154 4.350 0.001 0.000 0.195 212 E C 2.252 178.848 176.600 -0.008 0.000 0.992 212 E CA 0.968 57.362 56.400 -0.011 0.000 0.804 212 E CB -0.113 29.581 29.700 -0.010 0.000 0.741 212 E HN 0.563 nan 8.360 nan 0.000 0.458 213 R N 1.460 121.961 120.500 0.002 0.000 2.081 213 R HA -0.148 4.193 4.340 0.001 0.000 0.235 213 R C 1.819 178.128 176.300 0.015 0.000 1.131 213 R CA 1.666 57.770 56.100 0.007 0.000 0.960 213 R CB -0.102 30.204 30.300 0.010 0.000 0.856 213 R HN 0.170 nan 8.270 nan 0.000 0.436 214 E N -0.333 119.878 120.200 0.019 0.000 2.051 214 E HA -0.209 4.141 4.350 0.001 0.000 0.192 214 E C 1.822 178.446 176.600 0.040 0.000 0.991 214 E CA 1.400 57.820 56.400 0.032 0.000 0.799 214 E CB -0.226 29.492 29.700 0.030 0.000 0.748 214 E HN 0.177 nan 8.360 nan 0.000 0.449 215 L N 0.868 122.090 121.223 -0.001 0.000 2.046 215 L HA -0.151 4.190 4.340 0.001 0.000 0.208 215 L C 2.185 179.052 176.870 -0.004 0.000 1.077 215 L CA 1.316 56.122 54.840 -0.058 0.000 0.747 215 L CB -0.466 41.505 42.059 -0.146 0.000 0.896 215 L HN 0.141 nan 8.230 nan 0.000 0.432 216 L N -0.526 120.694 121.223 -0.006 0.000 2.046 216 L HA -0.193 4.148 4.340 0.001 0.000 0.208 216 L C 2.056 178.938 176.870 0.019 0.000 1.077 216 L CA 1.861 56.700 54.840 -0.001 0.000 0.747 216 L CB -0.970 41.085 42.059 -0.007 0.000 0.896 216 L HN 0.297 nan 8.230 nan 0.000 0.432 217 D N -1.512 118.908 120.400 0.034 0.000 2.117 217 D HA -0.268 4.373 4.640 0.001 0.000 0.197 217 D C 2.006 178.338 176.300 0.053 0.000 0.987 217 D CA 1.700 55.722 54.000 0.037 0.000 0.829 217 D CB -0.352 40.473 40.800 0.042 0.000 0.961 217 D HN 0.510 nan 8.370 nan 0.000 0.460 218 Y N 1.248 121.530 120.300 -0.030 0.000 2.128 218 Y HA -0.193 4.358 4.550 0.002 0.000 0.284 218 Y C 2.227 178.123 175.900 -0.008 0.000 1.154 218 Y CA 1.370 59.460 58.100 -0.016 0.000 1.149 218 Y CB -0.356 38.090 38.460 -0.023 0.000 0.976 218 Y HN -0.093 nan 8.280 nan 0.000 0.505 219 I N -1.045 119.554 120.570 0.049 0.000 2.163 219 I HA -0.339 3.831 4.170 0.001 0.000 0.243 219 I C 2.272 178.347 176.117 -0.070 0.000 1.085 219 I CA 1.419 62.705 61.300 -0.024 0.000 1.347 219 I CB -0.579 37.421 38.000 0.000 0.000 1.044 219 I HN 0.109 nan 8.210 nan 0.000 0.408 220 V N 1.146 121.032 119.914 -0.047 0.000 2.261 220 V HA -0.286 3.834 4.120 0.001 0.000 0.246 220 V C 2.093 178.147 176.094 -0.067 0.000 1.047 220 V CA 2.017 64.293 62.300 -0.041 0.000 1.015 220 V CB -0.836 30.973 31.823 -0.022 0.000 0.642 220 V HN 0.463 nan 8.190 nan 0.000 0.446 221 N N 0.575 119.217 118.700 -0.096 0.000 2.364 221 N HA -0.134 4.607 4.740 0.001 0.000 0.183 221 N C 1.464 176.876 175.510 -0.163 0.000 1.022 221 N CA 1.093 54.076 53.050 -0.112 0.000 0.883 221 N CB -0.530 37.898 38.487 -0.098 0.000 0.965 221 N HN 0.446 nan 8.380 nan 0.000 0.438 222 N N 0.088 118.637 118.700 -0.251 0.000 2.314 222 N HA 0.091 4.831 4.740 0.001 0.000 0.200 222 N C 0.368 175.847 175.510 -0.051 0.000 1.135 222 N CA 0.322 53.244 53.050 -0.213 0.000 0.835 222 N CB -0.121 38.130 38.487 -0.393 0.000 0.989 222 N HN 0.241 nan 8.380 nan 0.000 0.478 223 G N -0.435 108.338 108.800 -0.045 0.000 2.176 223 G HA2 -0.184 3.777 3.960 0.001 0.000 0.252 223 G HA3 -0.184 3.777 3.960 0.001 0.000 0.252 223 G C 0.683 175.605 174.900 0.035 0.000 1.024 223 G CA 0.303 45.397 45.100 -0.010 0.000 0.755 223 G HN 0.957 nan 8.290 nan 0.000 0.507 224 G N -1.810 107.011 108.800 0.034 0.000 2.256 224 G HA2 0.063 4.023 3.960 0.001 0.000 0.272 224 G HA3 0.063 4.023 3.960 0.001 0.000 0.272 224 G C 0.025 175.006 174.900 0.135 0.000 1.076 224 G CA 0.579 45.711 45.100 0.054 0.000 0.882 224 G HN 1.980 nan 8.290 nan 0.000 0.497 225 F N -0.519 119.410 119.950 -0.034 0.000 2.578 225 F HA 0.783 5.311 4.527 0.002 0.000 0.311 225 F C -1.031 174.795 175.800 0.042 0.000 1.094 225 F CA -1.749 56.248 58.000 -0.005 0.000 0.923 225 F CB 1.892 40.885 39.000 -0.011 0.000 1.230 225 F HN 0.287 nan 8.300 nan 0.000 0.450 226 L N 5.772 126.546 121.223 -0.749 0.000 2.516 226 L HA 0.416 4.756 4.340 0.001 0.000 0.267 226 L C -1.901 174.579 176.870 -0.650 0.000 0.957 226 L CA -0.278 54.294 54.840 -0.448 0.000 0.860 226 L CB 1.555 43.467 42.059 -0.246 0.000 1.265 226 L HN 0.621 nan 8.230 nan 0.000 0.403 227 D N 5.178 125.382 120.400 -0.327 0.000 2.443 227 D HA 0.282 4.922 4.640 0.001 0.000 0.221 227 D C 1.234 177.574 176.300 0.067 0.000 1.097 227 D CA -0.183 53.748 54.000 -0.116 0.000 0.865 227 D CB 0.797 41.666 40.800 0.116 0.000 1.034 227 D HN 0.636 nan 8.370 nan 0.000 0.511 228 I N 2.307 122.875 120.570 -0.005 0.000 2.208 228 I HA -0.254 3.917 4.170 0.001 0.000 0.245 228 I C 2.066 178.246 176.117 0.104 0.000 1.097 228 I CA 0.833 62.156 61.300 0.039 0.000 1.363 228 I CB 0.010 38.002 38.000 -0.013 0.000 1.051 228 I HN 0.408 nan 8.210 nan 0.000 0.413 229 E N 0.883 121.135 120.200 0.086 0.000 2.023 229 E HA -0.315 4.035 4.350 0.001 0.000 0.196 229 E C 2.121 178.768 176.600 0.079 0.000 1.003 229 E CA 1.956 58.401 56.400 0.075 0.000 0.809 229 E CB -0.308 29.435 29.700 0.073 0.000 0.755 229 E HN 0.513 nan 8.360 nan 0.000 0.449 230 H N -1.154 117.947 119.070 0.052 0.000 2.319 230 H HA -0.147 4.410 4.556 0.001 0.000 0.299 230 H C 1.883 177.246 175.328 0.058 0.000 1.092 230 H CA 2.170 58.249 56.048 0.051 0.000 1.302 230 H CB -0.627 29.211 29.762 0.127 0.000 1.373 230 H HN 0.301 nan 8.280 nan 0.000 0.497 231 F N 0.132 120.092 119.950 0.016 0.000 2.134 231 F HA -0.216 4.311 4.527 -0.001 0.000 0.299 231 F C 2.891 178.642 175.800 -0.082 0.000 1.097 231 F CA 1.707 59.697 58.000 -0.017 0.000 1.264 231 F CB -0.754 38.212 39.000 -0.056 0.000 1.001 231 F HN 0.259 nan 8.300 nan 0.000 0.479 232 S N 0.004 115.747 115.700 0.072 0.000 2.368 232 S HA -0.224 4.246 4.470 0.001 0.000 0.225 232 S C 2.336 176.766 174.600 -0.283 0.000 1.030 232 S CA 1.402 59.578 58.200 -0.040 0.000 0.999 232 S CB -0.523 62.694 63.200 0.028 0.000 0.844 232 S HN 0.373 nan 8.310 nan 0.000 0.459 233 K N 0.615 120.755 120.400 -0.433 0.000 2.026 233 K HA -0.045 4.275 4.320 0.001 0.000 0.208 233 K C 2.035 178.250 176.600 -0.642 0.000 1.048 233 K CA 1.696 57.508 56.287 -0.792 0.000 0.929 233 K CB -0.592 31.535 32.500 -0.621 0.000 0.713 233 K HN 0.372 nan 8.250 nan 0.000 0.439 234 V N 0.024 119.537 119.914 -0.669 0.000 2.407 234 V HA -0.181 3.939 4.120 0.001 0.000 0.245 234 V C 1.667 177.179 176.094 -0.970 0.000 1.041 234 V CA 1.441 63.248 62.300 -0.821 0.000 1.040 234 V CB -0.474 30.729 31.823 -1.032 0.000 0.671 234 V HN 0.227 nan 8.190 nan 0.000 0.455 235 Y N 0.270 120.141 120.300 -0.714 0.000 2.457 235 Y HA 0.459 5.009 4.550 0.000 0.000 0.263 235 Y C 1.947 177.483 175.900 -0.607 0.000 1.164 235 Y CA 0.410 58.063 58.100 -0.745 0.000 1.274 235 Y CB 0.036 37.834 38.460 -1.105 0.000 1.097 235 Y HN 0.310 nan 8.280 nan 0.000 0.523 236 G N 0.451 109.034 108.800 -0.362 0.000 2.155 236 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 236 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 236 G C -0.080 174.827 174.900 0.011 0.000 0.983 236 G CA 0.302 45.289 45.100 -0.187 0.000 0.676 236 G HN 0.138 nan 8.290 nan 0.000 0.528 237 V N 1.363 121.282 119.914 0.008 0.000 2.498 237 V HA 0.373 4.494 4.120 0.001 0.000 0.279 237 V C 0.758 176.910 176.094 0.097 0.000 1.048 237 V CA -1.113 61.256 62.300 0.114 0.000 0.967 237 V CB 1.497 33.438 31.823 0.196 0.000 0.988 237 V HN 0.303 nan 8.190 nan 0.000 0.473 238 E N 3.718 123.968 120.200 0.082 0.000 2.442 238 E HA 0.005 4.356 4.350 0.001 0.000 0.262 238 E C 1.033 177.680 176.600 0.078 0.000 1.004 238 E CA 0.089 56.526 56.400 0.060 0.000 0.928 238 E CB 0.500 30.229 29.700 0.048 0.000 0.937 238 E HN 0.513 nan 8.360 nan 0.000 0.446 239 K N 1.878 122.320 120.400 0.071 0.000 2.074 239 K HA -0.222 4.099 4.320 0.001 0.000 0.209 239 K C 1.856 178.482 176.600 0.043 0.000 1.048 239 K CA 1.504 57.827 56.287 0.061 0.000 0.926 239 K CB 0.034 32.565 32.500 0.053 0.000 0.713 239 K HN 0.500 nan 8.250 nan 0.000 0.444 240 Q N 0.936 120.762 119.800 0.044 0.000 2.230 240 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 240 Q C 1.685 177.706 176.000 0.035 0.000 0.963 240 Q CA 1.531 57.355 55.803 0.035 0.000 0.866 240 Q CB -0.032 28.729 28.738 0.038 0.000 0.931 240 Q HN 0.239 nan 8.270 nan 0.000 0.452 241 E N 1.343 121.573 120.200 0.051 0.000 2.107 241 E HA -0.073 4.277 4.350 0.001 0.000 0.191 241 E C 2.064 178.682 176.600 0.030 0.000 0.982 241 E CA 1.136 57.567 56.400 0.051 0.000 0.809 241 E CB -0.158 29.589 29.700 0.079 0.000 0.756 241 E HN 0.178 nan 8.360 nan 0.000 0.459 242 V N -0.051 119.880 119.914 0.029 0.000 2.295 242 V HA -0.249 3.872 4.120 0.001 0.000 0.246 242 V C 2.413 178.472 176.094 -0.058 0.000 1.049 242 V CA 1.626 63.907 62.300 -0.032 0.000 1.024 242 V CB -0.542 31.259 31.823 -0.036 0.000 0.648 242 V HN 0.183 nan 8.190 nan 0.000 0.447 243 V N 0.038 119.934 119.914 -0.031 0.000 2.287 243 V HA -0.333 3.787 4.120 0.001 0.000 0.248 243 V C 2.454 178.533 176.094 -0.026 0.000 1.053 243 V CA 2.519 64.800 62.300 -0.031 0.000 1.027 243 V CB -0.705 31.109 31.823 -0.014 0.000 0.646 243 V HN 0.588 nan 8.190 nan 0.000 0.447 244 K N -0.124 120.270 120.400 -0.011 0.000 2.032 244 K HA -0.203 4.118 4.320 0.001 0.000 0.209 244 K C 2.108 178.699 176.600 -0.016 0.000 1.048 244 K CA 1.793 58.076 56.287 -0.006 0.000 0.927 244 K CB -0.260 32.244 32.500 0.008 0.000 0.712 244 K HN 0.406 nan 8.250 nan 0.000 0.441 245 L N 0.800 122.008 121.223 -0.024 0.000 2.093 245 L HA -0.168 4.172 4.340 0.001 0.000 0.208 245 L C 2.412 179.252 176.870 -0.050 0.000 1.085 245 L CA 0.846 55.665 54.840 -0.035 0.000 0.755 245 L CB -0.324 41.708 42.059 -0.045 0.000 0.904 245 L HN 0.226 nan 8.230 nan 0.000 0.435 246 L N -0.660 120.523 121.223 -0.066 0.000 2.046 246 L HA -0.179 4.161 4.340 0.001 0.000 0.208 246 L C 2.767 179.610 176.870 -0.045 0.000 1.077 246 L CA 0.972 55.771 54.840 -0.069 0.000 0.747 246 L CB -0.466 41.543 42.059 -0.083 0.000 0.896 246 L HN 0.268 nan 8.230 nan 0.000 0.432 247 E N 0.171 120.350 120.200 -0.034 0.000 2.077 247 E HA -0.205 4.146 4.350 0.001 0.000 0.193 247 E C 2.277 178.866 176.600 -0.020 0.000 0.989 247 E CA 1.407 57.793 56.400 -0.024 0.000 0.800 247 E CB -0.233 29.457 29.700 -0.017 0.000 0.746 247 E HN 0.476 nan 8.360 nan 0.000 0.452 248 A N 1.131 123.940 122.820 -0.019 0.000 1.930 248 A HA -0.113 4.207 4.320 0.001 0.000 0.217 248 A C 2.399 179.973 177.584 -0.017 0.000 1.175 248 A CA 0.958 52.986 52.037 -0.015 0.000 0.627 248 A CB -0.654 18.339 19.000 -0.012 0.000 0.815 248 A HN 0.167 nan 8.150 nan 0.000 0.443 249 L N -0.718 120.491 121.223 -0.023 0.000 2.046 249 L HA -0.195 4.146 4.340 0.001 0.000 0.208 249 L C 2.654 179.512 176.870 -0.021 0.000 1.077 249 L CA 1.927 56.753 54.840 -0.024 0.000 0.747 249 L CB -0.404 41.635 42.059 -0.033 0.000 0.896 249 L HN 0.452 nan 8.230 nan 0.000 0.432 250 K N 0.178 120.564 120.400 -0.023 0.000 2.026 250 K HA -0.167 4.153 4.320 0.001 0.000 0.208 250 K C 1.854 178.445 176.600 -0.014 0.000 1.048 250 K CA 1.517 57.792 56.287 -0.019 0.000 0.929 250 K CB 0.041 32.528 32.500 -0.021 0.000 0.713 250 K HN 0.270 nan 8.250 nan 0.000 0.439 251 N N 1.058 119.750 118.700 -0.013 0.000 2.381 251 N HA -0.097 4.644 4.740 0.001 0.000 0.182 251 N C 0.872 176.377 175.510 -0.008 0.000 1.025 251 N CA 0.976 54.020 53.050 -0.009 0.000 0.888 251 N CB 0.092 38.574 38.487 -0.008 0.000 0.965 251 N HN 0.243 nan 8.380 nan 0.000 0.438 252 K N 0.008 120.402 120.400 -0.009 0.000 2.487 252 K HA 0.120 4.441 4.320 0.001 0.000 0.192 252 K C 0.698 177.294 176.600 -0.007 0.000 1.027 252 K CA 0.232 56.514 56.287 -0.007 0.000 1.054 252 K CB 0.187 32.682 32.500 -0.008 0.000 0.824 252 K HN 0.145 nan 8.250 nan 0.000 0.510 253 G N 1.570 110.365 108.800 -0.008 0.000 2.179 253 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 253 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 253 G C 0.575 175.470 174.900 -0.009 0.000 1.010 253 G CA 0.184 45.279 45.100 -0.008 0.000 0.736 253 G HN 0.296 nan 8.290 nan 0.000 0.513 254 L N -0.587 120.630 121.223 -0.010 0.000 2.307 254 L HA 0.375 4.715 4.340 0.001 0.000 0.211 254 L C 1.659 178.521 176.870 -0.013 0.000 1.099 254 L CA 1.005 55.839 54.840 -0.011 0.000 0.816 254 L CB -0.087 41.965 42.059 -0.011 0.000 0.952 254 L HN 0.618 nan 8.230 nan 0.000 0.455 255 I N -3.595 116.966 120.570 -0.016 0.000 2.828 255 I HA 0.755 4.925 4.170 0.001 0.000 0.302 255 I C -0.748 175.360 176.117 -0.015 0.000 1.101 255 I CA -0.994 60.295 61.300 -0.017 0.000 1.031 255 I CB 2.098 40.083 38.000 -0.026 0.000 1.231 255 I HN -0.258 nan 8.210 nan 0.000 0.427 256 A N 5.050 127.862 122.820 -0.013 0.000 2.293 256 A HA 0.679 5.000 4.320 0.001 0.000 0.312 256 A C -0.474 177.103 177.584 -0.013 0.000 1.309 256 A CA -0.583 51.447 52.037 -0.011 0.000 0.839 256 A CB 0.785 19.781 19.000 -0.006 0.000 1.155 256 A HN 0.549 nan 8.150 nan 0.000 0.501 257 V N 3.075 122.979 119.914 -0.017 0.000 2.614 257 V HA 0.263 4.383 4.120 0.001 0.000 0.291 257 V C 0.271 176.357 176.094 -0.013 0.000 1.049 257 V CA 0.158 62.445 62.300 -0.022 0.000 1.038 257 V CB 0.848 32.654 31.823 -0.029 0.000 0.980 257 V HN 0.969 nan 8.190 nan 0.000 0.481 258 E N 2.208 122.402 120.200 -0.011 0.000 2.359 258 E HA 0.711 5.062 4.350 0.001 0.000 0.266 258 E C -0.457 176.142 176.600 -0.000 0.000 0.920 258 E CA -0.644 55.756 56.400 -0.000 0.000 0.788 258 E CB 1.992 31.699 29.700 0.013 0.000 1.279 258 E HN 0.678 nan 8.360 nan 0.000 0.438 259 S N 0.000 115.705 115.700 0.008 0.000 0.000 259 S HA 0.000 4.470 4.470 0.001 0.000 0.000 259 S CA 0.000 58.207 58.200 0.012 0.000 0.000 259 S CB 0.000 63.218 63.200 0.031 0.000 0.000 259 S HN 0.000 nan 8.310 nan 0.000 0.000