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 1vor_1_2 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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 K N 1.074 121.501 120.400 0.045 0.000 2.507 3 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 3 K C -1.243 175.407 176.600 0.083 0.000 0.943 3 K CA -0.458 55.861 56.287 0.054 0.000 0.794 3 K CB 1.081 33.596 32.500 0.026 0.000 1.188 3 K HN 0.844 nan 8.250 nan 0.000 0.428 4 H N 3.517 122.585 119.070 -0.003 0.000 2.562 4 H HA 0.378 4.934 4.556 -0.000 0.000 0.314 4 H C -2.031 173.295 175.328 -0.004 0.000 1.079 4 H CA -1.425 54.621 56.048 -0.004 0.000 1.349 4 H CB 0.755 30.514 29.762 -0.004 0.000 1.432 4 H HN 0.457 nan 8.280 nan 0.000 0.479 5 P HA -0.221 nan 4.420 nan 0.000 0.240 5 P C -0.453 176.792 177.300 -0.092 0.000 1.057 5 P CA 0.590 63.554 63.100 -0.226 0.000 0.792 5 P CB -0.350 31.157 31.700 -0.320 0.000 0.669 6 V N 3.891 123.773 119.914 -0.053 0.000 3.566 6 V HA 0.051 4.171 4.120 -0.000 0.000 0.301 6 V C -0.405 175.678 176.094 -0.019 0.000 1.105 6 V CA -0.588 61.699 62.300 -0.022 0.000 1.142 6 V CB -0.713 31.100 31.823 -0.017 0.000 1.107 6 V HN 0.402 nan 8.190 nan 0.000 0.481 7 P HA -0.161 nan 4.420 nan 0.000 0.214 7 P C 1.070 178.365 177.300 -0.009 0.000 1.163 7 P CA 1.668 64.764 63.100 -0.006 0.000 0.889 7 P CB -0.031 31.668 31.700 -0.001 0.000 0.790 8 K N -0.617 119.777 120.400 -0.010 0.000 3.860 8 K HA -0.241 4.079 4.320 -0.000 0.000 0.215 8 K C 0.747 177.343 176.600 -0.008 0.000 0.729 8 K CA 2.287 58.567 56.287 -0.011 0.000 0.634 8 K CB -1.997 30.494 32.500 -0.015 0.000 0.774 8 K HN 0.397 nan 8.250 nan 0.000 0.793 9 K N 3.842 124.237 120.400 -0.008 0.000 2.436 9 K HA 0.155 4.475 4.320 -0.000 0.000 0.275 9 K C -0.329 176.268 176.600 -0.004 0.000 0.999 9 K CA 0.425 56.709 56.287 -0.006 0.000 0.980 9 K CB 0.624 33.120 32.500 -0.006 0.000 0.919 9 K HN 0.219 nan 8.250 nan 0.000 0.484 10 K N 0.520 120.918 120.400 -0.002 0.000 2.312 10 K HA 0.340 4.660 4.320 -0.000 0.000 0.236 10 K C -0.623 175.977 176.600 -0.000 0.000 1.079 10 K CA -1.011 55.276 56.287 -0.001 0.000 0.900 10 K CB 1.881 34.381 32.500 -0.000 0.000 1.297 10 K HN 0.817 nan 8.250 nan 0.000 0.498 11 T N -2.340 112.215 114.554 0.001 0.000 3.428 11 T HA 0.184 4.534 4.350 -0.000 0.000 0.301 11 T C 0.124 174.826 174.700 0.003 0.000 1.323 11 T CA -0.682 61.419 62.100 0.002 0.000 1.647 11 T CB 0.685 69.554 68.868 0.001 0.000 0.871 11 T HN 0.381 nan 8.240 nan 0.000 0.627 12 S N 1.664 117.365 115.700 0.003 0.000 2.215 12 S HA 0.297 4.767 4.470 -0.000 0.000 0.153 12 S C 1.191 175.793 174.600 0.005 0.000 1.352 12 S CA -0.070 58.133 58.200 0.003 0.000 2.310 12 S CB 0.115 63.317 63.200 0.003 0.000 0.348 12 S HN 0.541 nan 8.310 nan 0.000 0.354 13 K N 0.316 120.719 120.400 0.005 0.000 2.476 13 K HA 0.176 4.496 4.320 -0.000 0.000 0.263 13 K C 1.373 177.976 176.600 0.006 0.000 1.086 13 K CA 0.964 57.255 56.287 0.005 0.000 0.880 13 K CB -0.261 32.242 32.500 0.005 0.000 1.128 13 K HN 0.743 nan 8.250 nan 0.000 0.497 14 S N -1.063 114.641 115.700 0.006 0.000 3.686 14 S HA -0.199 4.271 4.470 -0.000 0.000 0.247 14 S C 0.745 175.350 174.600 0.008 0.000 1.674 14 S CA 1.718 59.922 58.200 0.006 0.000 3.746 14 S CB -1.082 62.121 63.200 0.005 0.000 0.692 14 S HN 0.598 nan 8.310 nan 0.000 0.466 15 K N 1.499 121.904 120.400 0.008 0.000 2.731 15 K HA 0.516 4.836 4.320 -0.000 0.000 0.284 15 K C 1.003 177.609 176.600 0.010 0.000 1.027 15 K CA 0.214 56.507 56.287 0.010 0.000 1.040 15 K CB 0.046 32.550 32.500 0.007 0.000 1.334 15 K HN 0.405 nan 8.250 nan 0.000 0.498 16 R N -0.164 120.343 120.500 0.012 0.000 3.946 16 R HA -0.191 4.149 4.340 -0.000 0.000 0.329 16 R C -0.248 176.062 176.300 0.016 0.000 1.209 16 R CA 1.794 57.902 56.100 0.013 0.000 0.909 16 R CB -1.316 28.990 30.300 0.010 0.000 1.355 16 R HN 0.652 nan 8.270 nan 0.000 0.539 17 D N -1.485 118.925 120.400 0.017 0.000 3.099 17 D HA 0.142 4.782 4.640 -0.000 0.000 0.291 17 D C 0.275 176.590 176.300 0.025 0.000 1.209 17 D CA 0.498 54.509 54.000 0.018 0.000 1.032 17 D CB -0.167 40.642 40.800 0.015 0.000 1.324 17 D HN 0.096 nan 8.370 nan 0.000 0.440 18 M N 1.684 121.299 119.600 0.026 0.000 3.709 18 M HA 0.180 4.660 4.480 -0.000 0.000 0.197 18 M C 0.405 176.733 176.300 0.047 0.000 1.511 18 M CA 0.502 55.823 55.300 0.036 0.000 1.688 18 M CB 0.020 32.641 32.600 0.034 0.000 1.109 18 M HN -0.175 nan 8.290 nan 0.000 0.561 19 R N -0.525 120.005 120.500 0.050 0.000 2.504 19 R HA 0.243 4.583 4.340 -0.000 0.000 0.341 19 R C 0.176 176.523 176.300 0.078 0.000 0.905 19 R CA -0.053 56.083 56.100 0.059 0.000 1.133 19 R CB 0.613 30.936 30.300 0.037 0.000 1.704 19 R HN 0.337 nan 8.270 nan 0.000 0.503 20 R N 0.913 121.453 120.500 0.066 0.000 3.057 20 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 20 R C -0.012 176.319 176.300 0.052 0.000 1.394 20 R CA 0.227 56.365 56.100 0.063 0.000 1.630 20 R CB 0.323 30.646 30.300 0.039 0.000 1.268 20 R HN 0.013 nan 8.270 nan 0.000 0.621 21 S N -0.395 115.352 115.700 0.078 0.000 2.067 21 S HA -0.014 4.456 4.470 -0.000 0.000 0.249 21 S C 0.507 175.143 174.600 0.060 0.000 0.916 21 S CA -0.253 57.975 58.200 0.047 0.000 1.458 21 S CB -0.145 63.075 63.200 0.032 0.000 1.037 21 S HN 0.645 nan 8.310 nan 0.000 0.483 22 H N 0.181 119.284 119.070 0.055 0.000 2.533 22 H HA 0.340 4.896 4.556 -0.000 0.000 0.271 22 H C 1.011 176.416 175.328 0.129 0.000 1.000 22 H CA 1.483 57.570 56.048 0.065 0.000 1.149 22 H CB 0.284 30.075 29.762 0.049 0.000 1.375 22 H HN 0.685 nan 8.280 nan 0.000 0.582 23 H N -1.861 117.274 119.070 0.108 0.000 2.859 23 H HA 0.329 4.885 4.556 -0.000 0.000 0.125 23 H C 1.564 176.912 175.328 0.034 0.000 1.201 23 H CA 2.035 58.124 56.048 0.069 0.000 1.150 23 H CB -0.276 29.524 29.762 0.064 0.000 0.781 23 H HN 0.091 nan 8.280 nan 0.000 0.238 24 A N 0.881 123.603 122.820 -0.162 0.000 2.071 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.352 24 A C 0.137 177.495 177.584 -0.377 0.000 1.707 24 A CA 1.985 53.900 52.037 -0.204 0.000 1.053 24 A CB -1.663 17.278 19.000 -0.098 0.000 1.473 24 A HN 1.010 nan 8.150 nan 0.000 0.701 25 L N -2.000 119.028 121.223 -0.325 0.000 2.765 25 L HA 0.381 4.721 4.340 -0.000 0.000 0.254 25 L C 0.740 177.515 176.870 -0.157 0.000 0.939 25 L CA 0.591 55.284 54.840 -0.245 0.000 0.949 25 L CB 0.895 42.874 42.059 -0.135 0.000 1.521 25 L HN 0.892 nan 8.230 nan 0.000 0.434 26 T N 1.880 116.366 114.554 -0.113 0.000 3.051 26 T HA 0.241 4.591 4.350 -0.000 0.000 0.269 26 T C 0.846 175.517 174.700 -0.049 0.000 1.127 26 T CA 0.859 62.919 62.100 -0.066 0.000 1.107 26 T CB -0.468 68.377 68.868 -0.039 0.000 0.898 26 T HN 1.517 nan 8.240 nan 0.000 0.517 27 A N 2.002 124.792 122.820 -0.049 0.000 2.416 27 A HA 0.033 4.353 4.320 -0.000 0.000 0.679 27 A C -1.796 175.773 177.584 -0.026 0.000 0.152 27 A CA -0.098 51.918 52.037 -0.035 0.000 0.074 27 A CB -0.994 17.986 19.000 -0.033 0.000 3.935 27 A HN 0.381 nan 8.150 nan 0.000 0.542 28 P HA 0.382 nan 4.420 nan 0.000 0.282 28 P C 0.056 177.351 177.300 -0.009 0.000 1.273 28 P CA 0.526 63.618 63.100 -0.013 0.000 0.768 28 P CB 0.330 32.023 31.700 -0.011 0.000 1.989 29 N N -0.393 118.304 118.700 -0.005 0.000 2.522 29 N HA -0.118 4.622 4.740 -0.000 0.000 0.281 29 N C -0.220 175.290 175.510 -0.001 0.000 1.267 29 N CA -0.190 52.858 53.050 -0.004 0.000 0.675 29 N CB -0.667 37.815 38.487 -0.007 0.000 0.890 29 N HN 0.110 nan 8.380 nan 0.000 0.542 30 L N 0.579 121.806 121.223 0.006 0.000 2.670 30 L HA 0.303 4.643 4.340 -0.000 0.000 0.177 30 L C 1.046 177.926 176.870 0.018 0.000 1.181 30 L CA 0.543 55.390 54.840 0.012 0.000 0.856 30 L CB -0.231 41.837 42.059 0.015 0.000 1.205 30 L HN 0.316 nan 8.230 nan 0.000 0.506 31 T N -0.852 113.718 114.554 0.027 0.000 2.949 31 T HA 0.498 4.848 4.350 -0.000 0.000 0.287 31 T C -0.747 173.964 174.700 0.018 0.000 1.034 31 T CA -0.443 61.675 62.100 0.031 0.000 1.018 31 T CB 2.082 70.984 68.868 0.057 0.000 1.135 31 T HN -0.021 nan 8.240 nan 0.000 0.532 32 E N 0.220 120.427 120.200 0.012 0.000 3.909 32 E HA 0.475 4.825 4.350 -0.000 0.000 0.236 32 E C -1.012 175.585 176.600 -0.005 0.000 1.222 32 E CA -0.270 56.126 56.400 -0.006 0.000 1.205 32 E CB 0.142 29.826 29.700 -0.026 0.000 1.249 32 E HN 0.838 nan 8.360 nan 0.000 0.411 33 C N 0.520 119.825 119.300 0.009 0.000 0.168 33 C HA -0.169 4.291 4.460 -0.000 0.000 0.017 33 C C -0.916 174.087 174.990 0.022 0.000 0.171 33 C CA -0.491 58.532 59.018 0.007 0.000 0.499 33 C CB -0.285 27.448 27.740 -0.013 0.000 3.212 33 C HN 0.516 nan 8.230 nan 0.000 1.118 34 P HA -0.155 nan 4.420 nan 0.000 0.213 34 P C 1.124 178.468 177.300 0.073 0.000 1.170 34 P CA 2.362 65.509 63.100 0.077 0.000 0.902 34 P CB 0.119 31.903 31.700 0.140 0.000 0.789 35 Q N -2.900 116.945 119.800 0.075 0.000 2.013 35 Q HA 0.159 4.499 4.340 -0.000 0.000 0.158 35 Q C 0.409 176.429 176.000 0.032 0.000 0.517 35 Q CA -0.084 55.766 55.803 0.079 0.000 0.753 35 Q CB -0.179 28.666 28.738 0.178 0.000 1.005 35 Q HN 0.059 nan 8.270 nan 0.000 0.393 36 C N 1.780 121.080 119.300 -0.001 0.000 2.689 36 C HA 0.166 4.626 4.460 -0.000 0.000 0.409 36 C C 1.090 176.107 174.990 0.045 0.000 1.293 36 C CA 0.449 59.468 59.018 0.002 0.000 2.136 36 C CB -0.355 27.362 27.740 -0.039 0.000 2.719 36 C HN 0.706 nan 8.230 nan 0.000 0.644 37 H N 0.413 119.451 119.070 -0.053 0.000 1.452 37 H HA -0.221 4.335 4.556 -0.000 0.000 0.090 37 H C 0.490 175.795 175.328 -0.038 0.000 0.942 37 H CA 2.760 58.781 56.048 -0.045 0.000 1.901 37 H CB -1.278 28.450 29.762 -0.057 0.000 2.257 37 H HN 1.386 nan 8.280 nan 0.000 0.961 38 G N -0.378 108.423 108.800 0.002 0.000 2.110 38 G HA2 0.453 4.413 3.960 -0.000 0.000 0.218 38 G HA3 0.453 4.413 3.960 -0.000 0.000 0.218 38 G C -0.653 174.252 174.900 0.008 0.000 2.460 38 G CA 0.228 45.297 45.100 -0.052 0.000 0.838 38 G HN 0.475 nan 8.290 nan 0.000 0.534 39 K N 0.720 121.132 120.400 0.020 0.000 3.654 39 K HA 0.673 4.993 4.320 -0.000 0.000 0.263 39 K C 1.553 178.166 176.600 0.022 0.000 1.476 39 K CA 0.353 56.657 56.287 0.027 0.000 1.369 39 K CB 0.029 32.544 32.500 0.025 0.000 2.428 39 K HN 0.388 nan 8.250 nan 0.000 0.520 40 K N -0.661 119.746 120.400 0.011 0.000 3.443 40 K HA -0.268 4.052 4.320 -0.000 0.000 0.323 40 K C -0.607 176.038 176.600 0.075 0.000 0.757 40 K CA 1.207 57.508 56.287 0.024 0.000 1.417 40 K CB -0.842 31.682 32.500 0.040 0.000 1.338 40 K HN 0.210 nan 8.250 nan 0.000 0.459 41 L N -1.506 119.769 121.223 0.086 0.000 5.766 41 L HA -0.253 4.087 4.340 -0.000 0.000 0.272 41 L C 0.255 177.192 176.870 0.110 0.000 1.146 41 L CA 1.804 56.709 54.840 0.108 0.000 1.320 41 L CB -1.742 40.427 42.059 0.183 0.000 2.115 41 L HN 0.300 nan 8.230 nan 0.000 0.874 42 S N 0.354 116.104 115.700 0.083 0.000 3.530 42 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 42 S C 0.312 174.976 174.600 0.107 0.000 1.280 42 S CA 0.598 58.807 58.200 0.015 0.000 0.946 42 S CB -1.197 61.962 63.200 -0.067 0.000 1.501 42 S HN 0.654 nan 8.310 nan 0.000 0.498 43 H N 1.768 120.875 119.070 0.062 0.000 2.880 43 H HA -0.158 4.398 4.556 -0.000 0.000 0.304 43 H C -0.114 175.285 175.328 0.118 0.000 1.259 43 H CA 0.888 56.973 56.048 0.061 0.000 1.153 43 H CB -1.645 28.135 29.762 0.031 0.000 1.395 43 H HN 0.745 nan 8.280 nan 0.000 0.420 44 H N 0.392 119.538 119.070 0.127 0.000 3.096 44 H HA 0.233 4.789 4.556 -0.000 0.000 0.335 44 H C 0.025 175.401 175.328 0.079 0.000 0.990 44 H CA -0.694 55.405 56.048 0.085 0.000 1.393 44 H CB 0.745 30.544 29.762 0.062 0.000 1.742 44 H HN 0.241 nan 8.280 nan 0.000 0.501 45 I N 4.407 124.638 120.570 -0.566 0.000 3.229 45 I HA -0.408 3.762 4.170 -0.000 0.000 0.341 45 I C 1.935 177.758 176.117 -0.490 0.000 1.181 45 I CA 0.499 61.545 61.300 -0.424 0.000 1.491 45 I CB 0.169 38.063 38.000 -0.177 0.000 1.281 45 I HN 0.763 nan 8.210 nan 0.000 0.524 46 C N 6.330 125.497 119.300 -0.221 0.000 2.655 46 C HA -0.253 4.207 4.460 -0.000 0.000 0.232 46 C C -0.593 174.346 174.990 -0.085 0.000 1.103 46 C CA 1.373 60.305 59.018 -0.144 0.000 1.735 46 C CB -2.277 25.364 27.740 -0.166 0.000 1.216 46 C HN 0.964 nan 8.230 nan 0.000 0.323 47 P HA -0.049 nan 4.420 nan 0.000 0.535 47 P C 0.047 177.307 177.300 -0.067 0.000 0.606 47 P CA 1.048 64.125 63.100 -0.039 0.000 2.509 47 P CB -1.107 30.592 31.700 -0.002 0.000 1.141 48 N N -0.782 117.857 118.700 -0.102 0.000 2.097 48 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 48 N C 1.137 176.552 175.510 -0.157 0.000 1.082 48 N CA 1.383 54.350 53.050 -0.137 0.000 0.909 48 N CB -0.546 37.852 38.487 -0.149 0.000 1.051 48 N HN 0.029 nan 8.380 nan 0.000 0.449 49 C N 0.690 119.833 119.300 -0.261 0.000 2.491 49 C HA 0.141 4.601 4.460 -0.000 0.000 0.277 49 C C 1.228 176.030 174.990 -0.313 0.000 1.455 49 C CA 0.388 59.188 59.018 -0.364 0.000 1.758 49 C CB -1.684 25.584 27.740 -0.788 0.000 1.745 49 C HN 0.792 nan 8.230 nan 0.000 0.558 50 G N 0.958 109.619 108.800 -0.231 0.000 2.338 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.296 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.296 50 G C -0.328 174.591 174.900 0.033 0.000 1.040 50 G CA 0.880 45.930 45.100 -0.083 0.000 1.004 50 G HN 1.117 nan 8.290 nan 0.000 0.509 51 Y N -4.089 116.196 120.300 -0.026 0.000 2.558 51 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 51 Y C 0.472 176.367 175.900 -0.009 0.000 1.125 51 Y CA -2.206 55.878 58.100 -0.028 0.000 1.039 51 Y CB 0.082 38.484 38.460 -0.096 0.000 1.331 51 Y HN 0.442 nan 8.280 nan 0.000 0.456 52 Y N -0.306 120.122 120.300 0.213 0.000 2.490 52 Y HA 0.429 4.979 4.550 -0.000 0.000 0.285 52 Y C 0.218 176.207 175.900 0.147 0.000 1.117 52 Y CA 1.374 59.544 58.100 0.117 0.000 1.262 52 Y CB 0.297 38.780 38.460 0.038 0.000 1.043 52 Y HN 0.644 nan 8.280 nan 0.000 0.553 53 D N -1.310 118.748 120.400 -0.569 0.000 2.075 53 D HA 0.176 4.816 4.640 -0.000 0.000 0.680 53 D C 0.148 175.970 176.300 -0.797 0.000 0.749 53 D CA 0.763 54.402 54.000 -0.602 0.000 1.219 53 D CB 0.282 40.716 40.800 -0.610 0.000 1.394 53 D HN 0.410 nan 8.370 nan 0.000 0.388 54 G N 0.061 108.362 108.800 -0.833 0.000 2.690 54 G HA2 0.456 4.416 3.960 -0.000 0.000 0.291 54 G HA3 0.456 4.416 3.960 -0.000 0.000 0.291 54 G C -0.900 173.851 174.900 -0.247 0.000 1.403 54 G CA -0.885 43.881 45.100 -0.558 0.000 0.864 54 G HN 0.125 nan 8.290 nan 0.000 0.480 55 R N 0.277 120.680 120.500 -0.162 0.000 2.839 55 R HA 0.025 4.365 4.340 -0.000 0.000 0.261 55 R C -0.569 175.774 176.300 0.072 0.000 0.824 55 R CA 1.156 57.251 56.100 -0.008 0.000 1.091 55 R CB -0.010 30.281 30.300 -0.016 0.000 0.908 55 R HN 0.604 nan 8.270 nan 0.000 0.408 56 Q N 1.947 121.817 119.800 0.116 0.000 3.011 56 Q HA 0.258 4.598 4.340 -0.000 0.000 0.299 56 Q C -0.778 175.279 176.000 0.096 0.000 0.891 56 Q CA 0.143 56.015 55.803 0.116 0.000 0.792 56 Q CB 1.311 30.142 28.738 0.156 0.000 1.601 56 Q HN 0.447 nan 8.270 nan 0.000 0.462 57 V N -0.584 119.377 119.914 0.078 0.000 0.747 57 V HA -0.245 3.875 4.120 -0.000 0.000 0.099 57 V C -0.626 175.493 176.094 0.041 0.000 0.790 57 V CA 0.889 63.223 62.300 0.056 0.000 3.086 57 V CB -0.881 30.965 31.823 0.039 0.000 0.264 57 V HN 0.876 nan 8.190 nan 0.000 0.072 58 L N -0.726 120.511 121.223 0.024 0.000 2.830 58 L HA 0.623 4.963 4.340 -0.000 0.000 0.259 58 L C 0.220 177.089 176.870 -0.001 0.000 0.926 58 L CA 0.507 55.356 54.840 0.014 0.000 0.993 58 L CB 1.226 43.296 42.059 0.018 0.000 1.589 58 L HN 1.658 nan 8.230 nan 0.000 0.460 59 A N 0.000 122.813 122.820 -0.012 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 59 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486