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 2b9p_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKSKRDMRRS HHALTAPNLT ECPQcHGKKL SHHICPNcGY DATA SEQUENCE YDGRQVLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.518 177.584 -0.110 0.000 1.274 2 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 3 K N 1.251 121.591 120.400 -0.099 0.000 2.535 3 K HA 0.273 4.593 4.320 -0.000 0.000 0.242 3 K C 0.628 177.214 176.600 -0.024 0.000 1.210 3 K CA -0.330 55.934 56.287 -0.039 0.000 1.178 3 K CB -0.515 31.974 32.500 -0.020 0.000 1.778 3 K HN 0.713 nan 8.250 nan 0.000 0.372 4 H N 1.837 120.908 119.070 0.002 0.000 2.261 4 H HA -0.125 4.431 4.556 -0.000 0.000 0.290 4 H C -1.124 174.206 175.328 0.002 0.000 1.081 4 H CA 2.034 58.083 56.048 0.002 0.000 1.196 4 H CB -0.655 29.108 29.762 0.002 0.000 1.350 4 H HN 0.432 nan 8.280 nan 0.000 0.498 5 P HA 0.321 nan 4.420 nan 0.000 0.306 5 P C -1.318 176.013 177.300 0.050 0.000 1.385 5 P CA -0.128 63.019 63.100 0.079 0.000 0.915 5 P CB 2.614 34.352 31.700 0.064 0.000 1.013 6 V N 4.982 124.917 119.914 0.035 0.000 3.049 6 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 6 V C -2.353 173.753 176.094 0.019 0.000 1.148 6 V CA -2.315 59.999 62.300 0.024 0.000 0.990 6 V CB 2.630 34.463 31.823 0.017 0.000 1.039 6 V HN 0.437 nan 8.190 nan 0.000 0.430 7 P HA -0.053 nan 4.420 nan 0.000 0.275 7 P C -1.113 176.193 177.300 0.011 0.000 1.212 7 P CA 0.356 63.463 63.100 0.012 0.000 0.793 7 P CB 0.168 31.874 31.700 0.010 0.000 0.820 8 K N 1.636 122.042 120.400 0.010 0.000 3.088 8 K HA 0.412 4.732 4.320 -0.000 0.000 0.193 8 K C -0.746 175.858 176.600 0.007 0.000 1.176 8 K CA -0.412 55.880 56.287 0.009 0.000 0.907 8 K CB 0.536 33.042 32.500 0.010 0.000 1.139 8 K HN 0.428 nan 8.250 nan 0.000 0.597 9 K N 0.678 121.081 120.400 0.005 0.000 2.952 9 K HA -0.071 4.249 4.320 -0.000 0.000 0.902 9 K C -1.090 175.512 176.600 0.003 0.000 0.888 9 K CA -0.346 55.943 56.287 0.004 0.000 0.874 9 K CB 0.372 32.874 32.500 0.004 0.000 2.737 9 K HN 0.357 nan 8.250 nan 0.000 0.243 10 K N 2.975 123.376 120.400 0.002 0.000 2.405 10 K HA -0.019 4.301 4.320 -0.000 0.000 0.273 10 K C -0.333 176.267 176.600 0.001 0.000 1.116 10 K CA 0.760 57.047 56.287 0.001 0.000 1.155 10 K CB 0.089 32.589 32.500 -0.000 0.000 0.858 10 K HN 0.392 nan 8.250 nan 0.000 0.477 11 T N 2.569 117.124 114.554 0.001 0.000 2.882 11 T HA -0.121 4.229 4.350 -0.000 0.000 0.330 11 T C 0.364 175.063 174.700 -0.002 0.000 1.075 11 T CA 0.027 62.128 62.100 0.001 0.000 1.129 11 T CB 0.533 69.401 68.868 0.000 0.000 1.071 11 T HN 0.553 nan 8.240 nan 0.000 0.531 12 S N 2.057 117.755 115.700 -0.002 0.000 2.512 12 S HA 0.201 4.671 4.470 -0.000 0.000 0.291 12 S C 1.231 175.827 174.600 -0.007 0.000 1.151 12 S CA -0.870 57.327 58.200 -0.004 0.000 1.120 12 S CB 0.069 63.267 63.200 -0.003 0.000 1.029 12 S HN 0.784 nan 8.310 nan 0.000 0.485 13 K N 4.081 124.476 120.400 -0.008 0.000 2.184 13 K HA -0.318 4.002 4.320 -0.000 0.000 0.216 13 K C 1.374 177.966 176.600 -0.013 0.000 0.756 13 K CA 2.862 59.142 56.287 -0.012 0.000 0.992 13 K CB -1.899 30.594 32.500 -0.011 0.000 0.669 13 K HN 0.898 nan 8.250 nan 0.000 0.758 14 S N 0.987 116.680 115.700 -0.012 0.000 4.255 14 S HA -0.341 4.129 4.470 -0.000 0.000 0.537 14 S C 1.566 176.158 174.600 -0.013 0.000 0.923 14 S CA 2.214 60.407 58.200 -0.012 0.000 3.384 14 S CB -1.115 62.080 63.200 -0.009 0.000 2.351 14 S HN 0.554 nan 8.310 nan 0.000 0.350 15 K N 0.799 121.193 120.400 -0.010 0.000 1.989 15 K HA -0.347 3.973 4.320 -0.000 0.000 0.230 15 K C 2.296 178.889 176.600 -0.011 0.000 0.983 15 K CA 2.416 58.698 56.287 -0.009 0.000 1.003 15 K CB -0.546 31.952 32.500 -0.004 0.000 0.756 15 K HN 0.430 nan 8.250 nan 0.000 0.465 16 R N 0.440 120.934 120.500 -0.010 0.000 2.402 16 R HA -0.322 4.018 4.340 -0.000 0.000 0.201 16 R C 1.899 178.183 176.300 -0.027 0.000 1.053 16 R CA 2.484 58.575 56.100 -0.015 0.000 0.698 16 R CB -1.172 29.118 30.300 -0.017 0.000 0.892 16 R HN 0.414 nan 8.270 nan 0.000 0.355 17 D N -0.223 120.157 120.400 -0.034 0.000 2.204 17 D HA -0.263 4.377 4.640 -0.000 0.000 0.189 17 D C 1.965 178.240 176.300 -0.041 0.000 1.006 17 D CA 2.153 56.126 54.000 -0.046 0.000 0.855 17 D CB -0.294 40.485 40.800 -0.036 0.000 0.946 17 D HN 0.257 nan 8.370 nan 0.000 0.448 18 M N 0.226 119.810 119.600 -0.026 0.000 2.405 18 M HA -0.267 4.213 4.480 -0.000 0.000 0.256 18 M C 2.051 178.347 176.300 -0.007 0.000 1.067 18 M CA 1.554 56.841 55.300 -0.021 0.000 1.073 18 M CB -1.340 31.248 32.600 -0.019 0.000 1.273 18 M HN 0.144 nan 8.290 nan 0.000 0.443 19 R N 0.329 120.832 120.500 0.005 0.000 2.579 19 R HA -0.235 4.105 4.340 -0.000 0.000 0.194 19 R C 1.947 178.263 176.300 0.026 0.000 0.932 19 R CA 2.417 58.540 56.100 0.038 0.000 0.728 19 R CB -0.662 29.648 30.300 0.018 0.000 0.743 19 R HN 0.293 nan 8.270 nan 0.000 0.427 20 R N 0.264 120.692 120.500 -0.120 0.000 2.559 20 R HA -0.197 4.143 4.340 -0.000 0.000 0.250 20 R C 1.944 178.115 176.300 -0.216 0.000 1.231 20 R CA 1.294 57.136 56.100 -0.430 0.000 1.157 20 R CB -0.284 29.832 30.300 -0.308 0.000 0.800 20 R HN 0.563 nan 8.270 nan 0.000 0.516 21 S N -2.391 113.317 115.700 0.013 0.000 2.341 21 S HA -0.130 4.340 4.470 -0.000 0.000 0.216 21 S C 1.617 176.326 174.600 0.181 0.000 1.034 21 S CA 0.776 59.009 58.200 0.056 0.000 0.964 21 S CB -0.429 62.771 63.200 0.000 0.000 0.882 21 S HN 0.537 nan 8.310 nan 0.000 0.469 22 H N 1.061 120.235 119.070 0.174 0.000 2.520 22 H HA -0.061 4.495 4.556 -0.000 0.000 0.295 22 H C 0.245 175.657 175.328 0.141 0.000 1.096 22 H CA 1.088 57.214 56.048 0.131 0.000 1.249 22 H CB -0.116 29.698 29.762 0.087 0.000 1.365 22 H HN 0.497 nan 8.280 nan 0.000 0.556 23 H N -0.583 118.566 119.070 0.131 0.000 2.730 23 H HA 0.433 4.989 4.556 -0.000 0.000 0.376 23 H C 0.066 175.427 175.328 0.054 0.000 1.299 23 H CA 0.504 56.592 56.048 0.066 0.000 1.447 23 H CB 0.650 30.438 29.762 0.043 0.000 1.493 23 H HN 0.450 nan 8.280 nan 0.000 0.619 24 A N 0.042 122.955 122.820 0.155 0.000 2.586 24 A HA 0.291 4.611 4.320 -0.000 0.000 0.303 24 A C -1.287 176.329 177.584 0.054 0.000 0.915 24 A CA -0.845 51.247 52.037 0.092 0.000 0.626 24 A CB -0.009 19.039 19.000 0.079 0.000 1.331 24 A HN 0.433 nan 8.150 nan 0.000 0.424 25 L N 0.108 121.356 121.223 0.041 0.000 2.874 25 L HA 0.901 5.241 4.340 -0.000 0.000 0.229 25 L C 0.704 177.585 176.870 0.019 0.000 1.200 25 L CA -0.065 54.790 54.840 0.026 0.000 0.976 25 L CB 1.362 43.435 42.059 0.023 0.000 1.887 25 L HN 1.348 nan 8.230 nan 0.000 0.543 26 T N -1.928 112.634 114.554 0.013 0.000 4.307 26 T HA 0.420 4.770 4.350 -0.000 0.000 0.313 26 T C -0.520 174.185 174.700 0.009 0.000 0.710 26 T CA -0.623 61.484 62.100 0.011 0.000 0.920 26 T CB 0.187 69.060 68.868 0.009 0.000 1.155 26 T HN 0.791 nan 8.240 nan 0.000 0.468 27 A N 4.843 127.669 122.820 0.010 0.000 2.632 27 A HA 0.436 4.756 4.320 -0.000 0.000 0.231 27 A C -1.365 176.224 177.584 0.008 0.000 1.027 27 A CA -0.348 51.694 52.037 0.009 0.000 0.759 27 A CB -0.665 18.341 19.000 0.009 0.000 0.939 27 A HN 0.738 nan 8.150 nan 0.000 0.505 28 P HA -0.020 nan 4.420 nan 0.000 0.261 28 P C 0.083 177.391 177.300 0.014 0.000 1.173 28 P CA 0.011 63.115 63.100 0.007 0.000 0.760 28 P CB 0.332 32.035 31.700 0.005 0.000 0.783 29 N N 2.151 120.862 118.700 0.019 0.000 2.573 29 N HA -0.044 4.696 4.740 -0.000 0.000 0.187 29 N C 0.889 176.421 175.510 0.037 0.000 1.107 29 N CA 0.185 53.252 53.050 0.028 0.000 0.918 29 N CB -0.601 37.906 38.487 0.034 0.000 0.966 29 N HN 0.449 nan 8.380 nan 0.000 0.448 30 L N -0.204 121.041 121.223 0.037 0.000 4.595 30 L HA -0.318 4.022 4.340 -0.000 0.000 0.577 30 L C 1.305 178.198 176.870 0.039 0.000 1.226 30 L CA 0.813 55.677 54.840 0.039 0.000 0.488 30 L CB -0.463 41.610 42.059 0.024 0.000 0.386 30 L HN 0.214 nan 8.230 nan 0.000 1.147 31 T N -0.546 114.027 114.554 0.032 0.000 2.405 31 T HA 0.455 4.805 4.350 -0.000 0.000 0.197 31 T C -0.863 173.841 174.700 0.006 0.000 0.784 31 T CA -0.392 61.718 62.100 0.017 0.000 1.262 31 T CB 1.211 70.084 68.868 0.007 0.000 2.105 31 T HN 0.655 nan 8.240 nan 0.000 0.474 32 E N -0.222 119.976 120.200 -0.004 0.000 2.366 32 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 32 E C -0.944 175.647 176.600 -0.016 0.000 0.923 32 E CA -0.729 55.670 56.400 -0.003 0.000 0.761 32 E CB 2.244 31.947 29.700 0.005 0.000 1.231 32 E HN 0.739 nan 8.360 nan 0.000 0.443 33 C N 2.859 122.152 119.300 -0.012 0.000 2.624 33 C HA -0.088 4.372 4.460 -0.000 0.000 0.396 33 C C -0.411 174.534 174.990 -0.075 0.000 1.305 33 C CA -0.499 58.487 59.018 -0.053 0.000 1.728 33 C CB -0.192 27.520 27.740 -0.047 0.000 2.628 33 C HN 0.663 nan 8.230 nan 0.000 0.622 34 P HA -0.104 nan 4.420 nan 0.000 0.215 34 P C 0.668 177.866 177.300 -0.170 0.000 1.157 34 P CA 1.815 64.830 63.100 -0.141 0.000 0.856 34 P CB 0.163 31.759 31.700 -0.173 0.000 0.786 35 Q N -2.586 117.020 119.800 -0.324 0.000 1.793 35 Q HA 0.084 4.424 4.340 -0.000 0.000 0.186 35 Q C 1.489 176.973 176.000 -0.859 0.000 0.714 35 Q CA 0.037 55.490 55.803 -0.582 0.000 0.808 35 Q CB -0.295 28.135 28.738 -0.513 0.000 1.211 35 Q HN 0.010 nan 8.270 nan 0.000 0.402 36 c N 1.228 119.536 118.600 -0.486 0.000 2.401 36 c HA -0.049 4.521 4.570 -0.000 0.000 0.286 36 c C 0.466 174.432 174.090 -0.206 0.000 1.332 36 c CA 1.030 57.163 56.329 -0.327 0.000 1.795 36 c CB -1.805 40.594 42.510 -0.184 0.000 1.922 36 c HN 0.605 nan 8.230 nan 0.000 0.520 37 H N -0.055 118.957 119.070 -0.097 0.000 3.299 37 H HA 0.139 4.695 4.556 -0.000 0.000 0.284 37 H C 0.583 175.880 175.328 -0.053 0.000 0.780 37 H CA 0.682 56.688 56.048 -0.069 0.000 0.870 37 H CB -1.053 28.670 29.762 -0.066 0.000 1.479 37 H HN 0.885 nan 8.280 nan 0.000 0.308 38 G N 1.698 110.544 108.800 0.076 0.000 2.340 38 G HA2 0.189 4.149 3.960 -0.000 0.000 0.282 38 G HA3 0.189 4.149 3.960 -0.000 0.000 0.282 38 G C -1.610 173.299 174.900 0.014 0.000 1.312 38 G CA -0.971 44.147 45.100 0.030 0.000 0.942 38 G HN 0.405 nan 8.290 nan 0.000 0.495 39 K N 0.729 121.133 120.400 0.008 0.000 2.307 39 K HA 0.562 4.882 4.320 -0.000 0.000 0.263 39 K C -0.247 176.356 176.600 0.005 0.000 0.973 39 K CA -0.551 55.739 56.287 0.006 0.000 0.846 39 K CB 2.090 34.594 32.500 0.007 0.000 1.100 39 K HN 0.428 nan 8.250 nan 0.000 0.438 40 K N 1.817 122.219 120.400 0.004 0.000 2.346 40 K HA 0.429 4.749 4.320 -0.000 0.000 0.238 40 K C -0.108 176.514 176.600 0.035 0.000 1.039 40 K CA -0.898 55.397 56.287 0.013 0.000 0.861 40 K CB 1.300 33.796 32.500 -0.006 0.000 1.278 40 K HN 0.332 nan 8.250 nan 0.000 0.460 41 L N 2.774 124.028 121.223 0.051 0.000 2.544 41 L HA 0.014 4.354 4.340 -0.000 0.000 0.240 41 L C -0.212 176.744 176.870 0.143 0.000 1.421 41 L CA -0.146 54.727 54.840 0.054 0.000 1.206 41 L CB -1.242 40.807 42.059 -0.016 0.000 1.463 41 L HN 0.710 nan 8.230 nan 0.000 0.437 42 S N 0.370 116.160 115.700 0.149 0.000 4.235 42 S HA -0.279 4.191 4.470 -0.000 0.000 0.191 42 S C 0.368 175.294 174.600 0.543 0.000 0.553 42 S CA 0.965 59.317 58.200 0.254 0.000 1.319 42 S CB -0.873 62.494 63.200 0.279 0.000 1.952 42 S HN 0.930 nan 8.310 nan 0.000 0.332 43 H N -1.265 117.923 119.070 0.197 0.000 3.655 43 H HA -0.037 4.519 4.556 -0.000 0.000 0.157 43 H C -0.193 175.360 175.328 0.375 0.000 0.770 43 H CA 1.003 57.231 56.048 0.300 0.000 1.214 43 H CB -1.366 28.619 29.762 0.372 0.000 0.850 43 H HN 0.927 nan 8.280 nan 0.000 0.505 44 H N -0.865 118.322 119.070 0.194 0.000 2.895 44 H HA 0.515 5.071 4.556 -0.000 0.000 0.373 44 H C 0.417 175.618 175.328 -0.212 0.000 1.174 44 H CA -0.488 55.766 56.048 0.343 0.000 1.144 44 H CB 0.893 30.839 29.762 0.307 0.000 1.793 44 H HN 0.077 nan 8.280 nan 0.000 0.551 45 I N -0.758 119.825 120.570 0.020 0.000 2.968 45 I HA 0.409 4.579 4.170 -0.000 0.000 0.200 45 I C 0.274 176.459 176.117 0.113 0.000 1.327 45 I CA -0.738 60.566 61.300 0.007 0.000 0.725 45 I CB -0.413 37.831 38.000 0.407 0.000 1.758 45 I HN 0.637 nan 8.210 nan 0.000 0.997 46 C N -3.280 116.081 119.300 0.102 0.000 2.873 46 C HA 0.193 4.653 4.460 -0.000 0.000 0.316 46 C C -2.309 172.716 174.990 0.059 0.000 1.294 46 C CA -0.375 58.692 59.018 0.081 0.000 1.222 46 C CB 0.523 28.294 27.740 0.053 0.000 1.309 46 C HN 0.729 nan 8.230 nan 0.000 0.460 47 P HA -0.070 nan 4.420 nan 0.000 0.247 47 P C 0.340 177.655 177.300 0.024 0.000 1.215 47 P CA 1.606 64.727 63.100 0.035 0.000 0.752 47 P CB -0.125 31.593 31.700 0.028 0.000 0.927 48 N N -2.485 116.227 118.700 0.019 0.000 2.218 48 N HA 0.043 4.783 4.740 -0.000 0.000 0.224 48 N C 1.010 176.512 175.510 -0.014 0.000 1.248 48 N CA 0.105 53.154 53.050 -0.002 0.000 0.875 48 N CB -0.055 38.424 38.487 -0.013 0.000 1.165 48 N HN 0.146 nan 8.380 nan 0.000 0.485 49 c N -0.821 117.786 118.600 0.013 0.000 2.345 49 c HA 0.709 5.279 4.570 -0.000 0.000 0.075 49 c C 1.951 176.130 174.090 0.148 0.000 2.384 49 c CA 0.822 57.172 56.329 0.035 0.000 1.667 49 c CB 0.093 42.599 42.510 -0.007 0.000 2.559 49 c HN 0.562 nan 8.230 nan 0.000 0.305 50 G N -1.468 107.446 108.800 0.191 0.000 2.278 50 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.210 50 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.210 50 G C 0.275 175.316 174.900 0.235 0.000 1.000 50 G CA 0.446 45.667 45.100 0.202 0.000 0.635 50 G HN 0.435 nan 8.290 nan 0.000 0.495 51 Y N -1.344 118.994 120.300 0.065 0.000 3.397 51 Y HA 0.488 5.038 4.550 0.000 0.000 0.242 51 Y C 2.184 178.224 175.900 0.235 0.000 0.866 51 Y CA 1.606 59.750 58.100 0.073 0.000 1.034 51 Y CB -0.565 37.881 38.460 -0.023 0.000 1.170 51 Y HN 0.322 nan 8.280 nan 0.000 0.491 52 Y N -2.658 117.754 120.300 0.185 0.000 2.797 52 Y HA -0.371 4.179 4.550 0.000 0.000 0.470 52 Y C 1.148 177.086 175.900 0.063 0.000 1.238 52 Y CA 1.180 59.320 58.100 0.066 0.000 2.541 52 Y CB -1.139 37.323 38.460 0.003 0.000 1.163 52 Y HN 0.400 nan 8.280 nan 0.000 0.598 53 D N -1.606 118.922 120.400 0.214 0.000 2.006 53 D HA 0.276 4.916 4.640 -0.000 0.000 0.470 53 D C 0.434 176.714 176.300 -0.035 0.000 0.943 53 D CA 1.004 55.056 54.000 0.087 0.000 0.970 53 D CB 0.560 41.397 40.800 0.062 0.000 1.599 53 D HN 0.452 nan 8.370 nan 0.000 0.516 54 G N 0.317 109.086 108.800 -0.051 0.000 2.542 54 G HA2 0.458 4.418 3.960 -0.000 0.000 0.311 54 G HA3 0.458 4.418 3.960 -0.000 0.000 0.311 54 G C -0.362 174.430 174.900 -0.181 0.000 1.298 54 G CA -0.706 44.311 45.100 -0.139 0.000 0.973 54 G HN -0.146 nan 8.290 nan 0.000 0.487 55 R N 1.492 121.829 120.500 -0.271 0.000 4.559 55 R HA 0.027 4.367 4.340 -0.000 0.000 0.177 55 R C 0.075 176.327 176.300 -0.079 0.000 1.875 55 R CA 0.210 56.174 56.100 -0.228 0.000 1.509 55 R CB -0.057 30.103 30.300 -0.233 0.000 1.395 55 R HN 0.488 nan 8.270 nan 0.000 0.830 56 Q N 1.361 121.145 119.800 -0.028 0.000 2.963 56 Q HA 0.238 4.578 4.340 -0.000 0.000 0.262 56 Q C -0.482 175.537 176.000 0.031 0.000 1.318 56 Q CA -0.195 55.602 55.803 -0.011 0.000 1.089 56 Q CB 0.736 29.452 28.738 -0.037 0.000 1.424 56 Q HN 0.186 nan 8.270 nan 0.000 0.560 57 V N -0.560 119.373 119.914 0.033 0.000 3.427 57 V HA 0.335 4.455 4.120 -0.000 0.000 0.317 57 V C -0.792 175.327 176.094 0.042 0.000 1.808 57 V CA -0.672 61.660 62.300 0.052 0.000 0.935 57 V CB 1.291 33.169 31.823 0.091 0.000 0.937 57 V HN 0.422 nan 8.190 nan 0.000 0.484 58 L N -1.131 120.122 121.223 0.050 0.000 3.360 58 L HA 0.929 5.269 4.340 -0.000 0.000 0.224 58 L C -0.468 176.430 176.870 0.047 0.000 1.813 58 L CA 0.042 54.907 54.840 0.042 0.000 1.790 58 L CB 1.651 43.728 42.059 0.031 0.000 1.808 58 L HN 1.310 nan 8.230 nan 0.000 0.542 59 A N 0.000 122.842 122.820 0.037 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.057 52.037 0.034 0.000 0.836 59 A CB 0.000 19.024 19.000 0.040 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486