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 2zjr_1_Z 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 0.000 177.549 177.584 -0.058 0.000 1.274 2 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 3 K N 1.010 121.403 120.400 -0.012 0.000 2.827 3 K HA 0.367 4.687 4.320 -0.000 0.000 0.222 3 K C 0.660 177.316 176.600 0.094 0.000 1.114 3 K CA -0.269 56.037 56.287 0.032 0.000 1.206 3 K CB -0.765 31.750 32.500 0.026 0.000 1.035 3 K HN 0.598 nan 8.250 nan 0.000 0.464 4 H N 0.648 119.719 119.070 0.002 0.000 1.453 4 H HA -0.231 4.325 4.556 -0.000 0.000 0.090 4 H C -1.491 173.838 175.328 0.003 0.000 0.951 4 H CA 1.335 57.385 56.048 0.002 0.000 1.901 4 H CB -1.730 28.034 29.762 0.002 0.000 2.257 4 H HN 0.116 nan 8.280 nan 0.000 0.961 5 P HA 0.114 nan 4.420 nan 0.000 0.264 5 P C -0.887 176.441 177.300 0.047 0.000 1.179 5 P CA 0.730 63.850 63.100 0.033 0.000 0.763 5 P CB 0.493 32.190 31.700 -0.006 0.000 0.806 6 V N 3.780 123.714 119.914 0.033 0.000 3.167 6 V HA 0.363 4.483 4.120 -0.000 0.000 0.293 6 V C -2.316 173.791 176.094 0.020 0.000 1.379 6 V CA -1.342 60.975 62.300 0.029 0.000 1.019 6 V CB 2.322 34.166 31.823 0.035 0.000 1.115 6 V HN 0.595 nan 8.190 nan 0.000 0.442 7 P HA 0.327 nan 4.420 nan 0.000 0.271 7 P C -0.019 177.289 177.300 0.012 0.000 1.216 7 P CA -0.371 62.737 63.100 0.013 0.000 0.776 7 P CB 0.999 32.707 31.700 0.013 0.000 0.881 8 K N 1.027 121.433 120.400 0.010 0.000 2.288 8 K HA 0.042 4.361 4.320 -0.000 0.000 0.201 8 K C 0.510 177.115 176.600 0.008 0.000 1.048 8 K CA 1.057 57.350 56.287 0.009 0.000 0.956 8 K CB 0.222 32.727 32.500 0.007 0.000 0.746 8 K HN 0.443 nan 8.250 nan 0.000 0.461 9 K N 0.128 120.533 120.400 0.008 0.000 2.587 9 K HA 0.185 4.505 4.320 -0.000 0.000 0.276 9 K C -0.864 175.741 176.600 0.008 0.000 0.956 9 K CA -0.626 55.665 56.287 0.007 0.000 0.857 9 K CB 1.902 34.405 32.500 0.006 0.000 1.431 9 K HN -0.171 nan 8.250 nan 0.000 0.420 10 K N 1.174 121.578 120.400 0.007 0.000 2.414 10 K HA 0.104 4.424 4.320 -0.000 0.000 0.272 10 K C -0.198 176.406 176.600 0.008 0.000 0.993 10 K CA 0.297 56.589 56.287 0.008 0.000 0.964 10 K CB 0.467 32.971 32.500 0.007 0.000 0.925 10 K HN 0.687 nan 8.250 nan 0.000 0.487 11 T N 0.082 114.642 114.554 0.009 0.000 2.837 11 T HA 0.236 4.586 4.350 -0.000 0.000 0.285 11 T C -0.018 174.686 174.700 0.007 0.000 0.984 11 T CA -0.950 61.155 62.100 0.008 0.000 1.049 11 T CB 1.365 70.239 68.868 0.010 0.000 0.947 11 T HN 0.492 nan 8.240 nan 0.000 0.472 12 S N 2.067 117.769 115.700 0.004 0.000 2.537 12 S HA -0.018 4.452 4.470 -0.000 0.000 0.280 12 S C 1.322 175.923 174.600 0.003 0.000 1.335 12 S CA -0.464 57.738 58.200 0.003 0.000 1.025 12 S CB 0.247 63.447 63.200 0.000 0.000 0.836 12 S HN 0.801 nan 8.310 nan 0.000 0.523 13 K N 1.228 121.630 120.400 0.002 0.000 2.148 13 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 13 K C 2.480 179.080 176.600 -0.000 0.000 1.050 13 K CA 1.057 57.346 56.287 0.003 0.000 0.942 13 K CB -0.227 32.275 32.500 0.002 0.000 0.724 13 K HN 0.468 nan 8.250 nan 0.000 0.446 14 S N 1.085 116.783 115.700 -0.003 0.000 2.349 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.216 14 S C 1.985 176.580 174.600 -0.009 0.000 1.033 14 S CA 1.633 59.828 58.200 -0.007 0.000 1.021 14 S CB -0.183 63.012 63.200 -0.008 0.000 0.968 14 S HN 0.096 nan 8.310 nan 0.000 0.426 15 K N 1.944 122.341 120.400 -0.005 0.000 2.015 15 K HA -0.095 4.225 4.320 -0.000 0.000 0.216 15 K C 2.301 178.898 176.600 -0.004 0.000 1.052 15 K CA 1.746 58.030 56.287 -0.005 0.000 0.937 15 K CB -0.746 31.754 32.500 0.000 0.000 0.719 15 K HN 0.289 nan 8.250 nan 0.000 0.446 16 R N 0.386 120.888 120.500 0.003 0.000 2.276 16 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 16 R C 0.507 176.810 176.300 0.004 0.000 1.161 16 R CA 1.993 58.099 56.100 0.010 0.000 1.007 16 R CB -0.301 30.008 30.300 0.015 0.000 0.867 16 R HN 0.384 nan 8.270 nan 0.000 0.472 17 D N -0.640 119.754 120.400 -0.010 0.000 2.379 17 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 17 D C 2.015 178.283 176.300 -0.053 0.000 1.006 17 D CA 0.267 54.252 54.000 -0.024 0.000 0.893 17 D CB 0.014 40.803 40.800 -0.019 0.000 1.019 17 D HN 0.144 nan 8.370 nan 0.000 0.503 18 M N 0.949 120.521 119.600 -0.046 0.000 2.143 18 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 18 M C 2.215 178.463 176.300 -0.086 0.000 1.071 18 M CA 1.166 56.428 55.300 -0.063 0.000 1.088 18 M CB -0.736 31.842 32.600 -0.038 0.000 1.360 18 M HN -0.015 nan 8.290 nan 0.000 0.404 19 R N 1.403 121.868 120.500 -0.058 0.000 2.151 19 R HA -0.127 4.213 4.340 -0.000 0.000 0.220 19 R C 2.049 178.252 176.300 -0.162 0.000 1.120 19 R CA 1.925 57.991 56.100 -0.058 0.000 0.882 19 R CB -0.357 29.938 30.300 -0.008 0.000 0.806 19 R HN 0.304 nan 8.270 nan 0.000 0.440 20 R N 1.182 121.570 120.500 -0.188 0.000 2.459 20 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 20 R C 1.620 177.709 176.300 -0.352 0.000 1.178 20 R CA 1.021 56.891 56.100 -0.384 0.000 1.072 20 R CB -0.819 29.467 30.300 -0.023 0.000 0.829 20 R HN 0.429 nan 8.270 nan 0.000 0.492 21 S N 0.220 115.733 115.700 -0.310 0.000 2.711 21 S HA -0.100 4.370 4.470 -0.000 0.000 0.237 21 S C 0.677 174.997 174.600 -0.467 0.000 0.971 21 S CA 0.442 58.436 58.200 -0.343 0.000 0.964 21 S CB -0.150 62.812 63.200 -0.396 0.000 0.775 21 S HN 0.439 nan 8.310 nan 0.000 0.540 22 H N -0.438 118.484 119.070 -0.246 0.000 3.230 22 H HA 0.242 4.798 4.556 -0.000 0.000 0.259 22 H C -0.129 175.166 175.328 -0.055 0.000 1.195 22 H CA -0.181 55.776 56.048 -0.153 0.000 1.112 22 H CB -0.018 29.657 29.762 -0.145 0.000 1.638 22 H HN 0.695 nan 8.280 nan 0.000 0.624 23 H N -0.048 119.083 119.070 0.102 0.000 2.507 23 H HA 0.446 5.002 4.556 -0.000 0.000 0.294 23 H C 0.588 175.942 175.328 0.042 0.000 1.064 23 H CA -0.240 55.846 56.048 0.064 0.000 1.138 23 H CB 0.766 30.555 29.762 0.045 0.000 1.515 23 H HN 0.137 nan 8.280 nan 0.000 0.547 24 A N 1.547 124.452 122.820 0.141 0.000 2.302 24 A HA 0.261 4.581 4.320 -0.000 0.000 0.295 24 A C -0.169 177.458 177.584 0.073 0.000 1.235 24 A CA -0.648 51.441 52.037 0.086 0.000 0.876 24 A CB -0.024 19.008 19.000 0.053 0.000 1.133 24 A HN 0.172 nan 8.150 nan 0.000 0.533 25 L N 2.199 123.457 121.223 0.058 0.000 2.499 25 L HA 0.165 4.505 4.340 -0.000 0.000 0.281 25 L C 1.435 178.327 176.870 0.037 0.000 1.234 25 L CA 1.062 55.928 54.840 0.044 0.000 0.839 25 L CB 0.013 42.092 42.059 0.032 0.000 1.104 25 L HN 0.795 nan 8.230 nan 0.000 0.500 26 T N -0.018 114.556 114.554 0.033 0.000 2.749 26 T HA 0.771 5.121 4.350 -0.000 0.000 0.287 26 T C 0.059 174.772 174.700 0.021 0.000 0.970 26 T CA -0.776 61.340 62.100 0.027 0.000 0.980 26 T CB 1.098 69.982 68.868 0.027 0.000 0.924 26 T HN 0.782 nan 8.240 nan 0.000 0.456 27 A N 4.978 127.809 122.820 0.017 0.000 2.445 27 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 27 A C -1.728 175.862 177.584 0.010 0.000 1.075 27 A CA -1.153 50.892 52.037 0.013 0.000 0.777 27 A CB -0.927 18.079 19.000 0.010 0.000 1.013 27 A HN 0.768 nan 8.150 nan 0.000 0.493 28 P HA 0.067 nan 4.420 nan 0.000 0.270 28 P C -0.310 176.989 177.300 -0.002 0.000 1.227 28 P CA -0.125 62.974 63.100 -0.001 0.000 0.788 28 P CB 0.313 32.008 31.700 -0.007 0.000 0.926 29 N N 1.044 119.740 118.700 -0.006 0.000 3.234 29 N HA 0.167 4.907 4.740 -0.000 0.000 0.272 29 N C -0.451 175.051 175.510 -0.013 0.000 1.254 29 N CA -0.294 52.754 53.050 -0.004 0.000 1.087 29 N CB -0.207 38.283 38.487 0.005 0.000 1.356 29 N HN 0.280 nan 8.380 nan 0.000 0.511 30 L N 1.334 122.549 121.223 -0.014 0.000 2.485 30 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 30 L C 0.799 177.662 176.870 -0.013 0.000 1.207 30 L CA 0.379 55.209 54.840 -0.017 0.000 0.855 30 L CB 0.664 42.717 42.059 -0.011 0.000 1.114 30 L HN 0.317 nan 8.230 nan 0.000 0.485 31 T N 1.457 116.001 114.554 -0.016 0.000 2.949 31 T HA 0.278 4.628 4.350 -0.000 0.000 0.287 31 T C -0.559 174.141 174.700 0.001 0.000 1.034 31 T CA -0.565 61.528 62.100 -0.011 0.000 1.018 31 T CB 1.866 70.721 68.868 -0.021 0.000 1.135 31 T HN 0.509 nan 8.240 nan 0.000 0.532 32 E N 0.539 120.746 120.200 0.011 0.000 2.109 32 E HA 0.358 4.708 4.350 -0.000 0.000 0.278 32 E C -0.464 176.166 176.600 0.050 0.000 0.954 32 E CA -0.516 55.905 56.400 0.035 0.000 0.779 32 E CB 0.617 30.341 29.700 0.039 0.000 1.093 32 E HN 0.675 nan 8.360 nan 0.000 0.401 33 C N 7.402 126.726 119.300 0.040 0.000 2.590 33 C HA 0.082 4.542 4.460 -0.000 0.000 0.411 33 C C -1.242 173.746 174.990 -0.004 0.000 1.420 33 C CA -1.318 57.705 59.018 0.009 0.000 1.643 33 C CB 0.042 27.772 27.740 -0.016 0.000 2.528 33 C HN 0.775 nan 8.230 nan 0.000 0.606 34 P HA -0.141 nan 4.420 nan 0.000 0.218 34 P C 0.753 177.892 177.300 -0.269 0.000 1.146 34 P CA 1.563 64.631 63.100 -0.053 0.000 0.813 34 P CB 0.120 31.797 31.700 -0.038 0.000 0.778 35 Q N -0.865 118.735 119.800 -0.334 0.000 2.961 35 Q HA 0.031 4.371 4.340 -0.000 0.000 0.300 35 Q C 2.259 177.885 176.000 -0.623 0.000 1.143 35 Q CA 0.831 56.345 55.803 -0.483 0.000 0.398 35 Q CB -1.763 26.669 28.738 -0.511 0.000 5.422 35 Q HN 0.257 nan 8.270 nan 0.000 0.333 36 C N 1.169 120.222 119.300 -0.412 0.000 2.363 36 C HA -0.133 4.327 4.460 -0.000 0.000 0.318 36 C C 0.753 175.671 174.990 -0.120 0.000 1.450 36 C CA 0.567 59.432 59.018 -0.255 0.000 1.785 36 C CB -2.132 25.504 27.740 -0.174 0.000 1.685 36 C HN 0.568 nan 8.230 nan 0.000 0.583 37 H N -0.873 118.157 119.070 -0.067 0.000 3.538 37 H HA -0.172 4.384 4.556 -0.000 0.000 0.237 37 H C 1.163 176.471 175.328 -0.033 0.000 1.048 37 H CA 1.550 57.571 56.048 -0.045 0.000 1.204 37 H CB -1.866 27.872 29.762 -0.039 0.000 1.226 37 H HN 0.833 nan 8.280 nan 0.000 0.318 38 G N 0.836 109.671 108.800 0.057 0.000 2.594 38 G HA2 0.287 4.247 3.960 -0.000 0.000 0.243 38 G HA3 0.287 4.247 3.960 -0.000 0.000 0.243 38 G C 0.155 175.074 174.900 0.031 0.000 1.229 38 G CA -0.503 44.619 45.100 0.035 0.000 0.843 38 G HN 0.172 nan 8.290 nan 0.000 0.578 39 K N 0.225 120.638 120.400 0.022 0.000 2.326 39 K HA 0.305 4.625 4.320 -0.000 0.000 0.275 39 K C 0.556 177.163 176.600 0.012 0.000 1.018 39 K CA 0.145 56.441 56.287 0.015 0.000 0.962 39 K CB 0.844 33.348 32.500 0.008 0.000 0.953 39 K HN 0.706 nan 8.250 nan 0.000 0.475 40 K N 0.948 121.352 120.400 0.007 0.000 2.399 40 K HA 0.479 4.799 4.320 -0.000 0.000 0.260 40 K C -1.426 175.156 176.600 -0.031 0.000 1.049 40 K CA -1.020 55.271 56.287 0.006 0.000 0.890 40 K CB 0.717 33.237 32.500 0.033 0.000 1.430 40 K HN 0.149 nan 8.250 nan 0.000 0.459 41 L N 1.818 123.000 121.223 -0.068 0.000 2.265 41 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 41 L C -0.296 176.454 176.870 -0.201 0.000 1.033 41 L CA 0.230 54.944 54.840 -0.210 0.000 0.814 41 L CB 1.222 43.031 42.059 -0.417 0.000 1.203 41 L HN 0.837 nan 8.230 nan 0.000 0.423 42 S N 5.114 120.749 115.700 -0.109 0.000 2.702 42 S HA -0.057 4.413 4.470 -0.000 0.000 0.314 42 S C 0.800 175.498 174.600 0.163 0.000 1.244 42 S CA 0.789 58.967 58.200 -0.037 0.000 1.058 42 S CB -0.320 62.876 63.200 -0.006 0.000 0.783 42 S HN 0.814 nan 8.310 nan 0.000 0.503 43 H N 1.754 120.987 119.070 0.272 0.000 3.257 43 H HA -0.117 4.439 4.556 -0.000 0.000 0.222 43 H C 0.069 175.711 175.328 0.523 0.000 1.143 43 H CA 1.511 57.813 56.048 0.424 0.000 1.152 43 H CB -2.017 27.935 29.762 0.316 0.000 1.188 43 H HN 0.881 nan 8.280 nan 0.000 0.315 44 H N -0.908 118.298 119.070 0.228 0.000 2.869 44 H HA 0.556 5.112 4.556 -0.000 0.000 0.342 44 H C 0.624 176.034 175.328 0.138 0.000 1.250 44 H CA -1.082 55.010 56.048 0.073 0.000 1.217 44 H CB 1.930 31.730 29.762 0.062 0.000 1.917 44 H HN -0.098 nan 8.280 nan 0.000 0.586 45 I N 1.211 121.897 120.570 0.193 0.000 2.472 45 I HA 0.014 4.184 4.170 -0.000 0.000 0.290 45 I C 0.491 176.717 176.117 0.182 0.000 1.016 45 I CA -0.406 61.017 61.300 0.205 0.000 1.348 45 I CB 1.032 39.090 38.000 0.097 0.000 1.417 45 I HN 0.447 nan 8.210 nan 0.000 0.521 46 C N 9.442 128.851 119.300 0.182 0.000 2.663 46 C HA 0.144 4.604 4.460 -0.000 0.000 0.398 46 C C -0.419 174.627 174.990 0.093 0.000 1.356 46 C CA -1.312 57.775 59.018 0.116 0.000 1.629 46 C CB -0.431 27.363 27.740 0.091 0.000 2.402 46 C HN 0.642 nan 8.230 nan 0.000 0.598 47 P HA -0.099 nan 4.420 nan 0.000 0.226 47 P C 0.791 178.118 177.300 0.045 0.000 1.146 47 P CA 1.416 64.551 63.100 0.058 0.000 0.773 47 P CB 0.036 31.766 31.700 0.049 0.000 0.772 48 N N -0.734 117.988 118.700 0.036 0.000 2.388 48 N HA 0.002 4.742 4.740 -0.000 0.000 0.176 48 N C 1.450 176.966 175.510 0.009 0.000 1.062 48 N CA 0.953 54.013 53.050 0.018 0.000 0.895 48 N CB 0.184 38.674 38.487 0.005 0.000 1.018 48 N HN 0.361 nan 8.380 nan 0.000 0.456 49 C N -3.518 115.795 119.300 0.020 0.000 3.730 49 C HA 0.570 5.030 4.460 -0.000 0.000 0.397 49 C C 1.451 176.542 174.990 0.167 0.000 1.468 49 C CA 0.154 59.178 59.018 0.009 0.000 1.931 49 C CB 0.120 27.758 27.740 -0.170 0.000 2.773 49 C HN 0.304 nan 8.230 nan 0.000 0.692 50 G N 0.293 109.197 108.800 0.173 0.000 2.143 50 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 50 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 50 G C -0.350 174.736 174.900 0.310 0.000 0.991 50 G CA 0.615 45.837 45.100 0.204 0.000 0.689 50 G HN 0.582 nan 8.290 nan 0.000 0.522 51 Y N -1.483 118.854 120.300 0.062 0.000 2.392 51 Y HA 0.643 5.193 4.550 -0.000 0.000 0.323 51 Y C 0.504 176.505 175.900 0.168 0.000 1.291 51 Y CA -1.312 56.835 58.100 0.077 0.000 1.345 51 Y CB 1.131 39.603 38.460 0.020 0.000 1.320 51 Y HN 0.216 nan 8.280 nan 0.000 0.518 52 Y N 1.000 121.367 120.300 0.112 0.000 3.190 52 Y HA 0.214 4.764 4.550 -0.000 0.000 0.221 52 Y C -0.578 175.337 175.900 0.025 0.000 0.825 52 Y CA -0.663 57.474 58.100 0.062 0.000 1.133 52 Y CB -0.222 38.259 38.460 0.035 0.000 1.233 52 Y HN 0.768 nan 8.280 nan 0.000 0.640 53 D N -1.982 118.401 120.400 -0.028 0.000 1.959 53 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 53 D C 0.737 177.007 176.300 -0.049 0.000 1.038 53 D CA 1.439 55.416 54.000 -0.038 0.000 1.454 53 D CB -1.245 39.501 40.800 -0.091 0.000 1.425 53 D HN 0.597 nan 8.370 nan 0.000 0.702 54 G N -0.487 108.166 108.800 -0.245 0.000 3.222 54 G HA2 0.682 4.642 3.960 -0.000 0.000 0.263 54 G HA3 0.682 4.642 3.960 -0.000 0.000 0.263 54 G C -1.418 172.790 174.900 -1.154 0.000 1.312 54 G CA -0.739 44.019 45.100 -0.571 0.000 0.934 54 G HN 0.165 nan 8.290 nan 0.000 0.577 55 R N -0.100 119.779 120.500 -1.035 0.000 2.288 55 R HA 0.432 4.772 4.340 -0.000 0.000 0.326 55 R C 0.562 176.726 176.300 -0.226 0.000 0.959 55 R CA -0.278 55.403 56.100 -0.698 0.000 0.834 55 R CB 1.272 31.364 30.300 -0.348 0.000 1.157 55 R HN 0.473 nan 8.270 nan 0.000 0.470 56 Q N 1.950 121.695 119.800 -0.091 0.000 2.063 56 Q HA 0.110 4.450 4.340 -0.000 0.000 0.194 56 Q C 0.127 176.124 176.000 -0.006 0.000 0.974 56 Q CA 1.030 56.814 55.803 -0.031 0.000 0.827 56 Q CB 0.421 29.161 28.738 0.004 0.000 0.902 56 Q HN 0.501 nan 8.270 nan 0.000 0.462 57 V N 1.544 121.475 119.914 0.027 0.000 2.834 57 V HA 0.143 4.263 4.120 -0.000 0.000 0.301 57 V C -0.032 176.087 176.094 0.041 0.000 1.066 57 V CA -0.775 61.542 62.300 0.030 0.000 1.052 57 V CB 0.497 32.343 31.823 0.038 0.000 1.021 57 V HN 0.163 nan 8.190 nan 0.000 0.480 58 L N 3.771 125.012 121.223 0.030 0.000 2.462 58 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 58 L C 1.156 178.052 176.870 0.044 0.000 1.166 58 L CA 1.079 55.938 54.840 0.033 0.000 0.880 58 L CB -0.755 41.316 42.059 0.020 0.000 1.142 58 L HN 1.023 nan 8.230 nan 0.000 0.473 59 A N 0.000 122.853 122.820 0.055 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.071 52.037 0.056 0.000 0.836 59 A CB 0.000 19.026 19.000 0.043 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486