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 1vow_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 52.053 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 1.077 121.504 120.400 0.045 0.000 2.507 3 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 3 K C -1.242 175.408 176.600 0.084 0.000 0.943 3 K CA -0.458 55.862 56.287 0.054 0.000 0.794 3 K CB 1.076 33.592 32.500 0.026 0.000 1.188 3 K HN 0.844 nan 8.250 nan 0.000 0.428 4 H N 3.524 122.592 119.070 -0.003 0.000 2.562 4 H HA 0.376 4.932 4.556 -0.000 0.000 0.314 4 H C -2.030 173.296 175.328 -0.004 0.000 1.079 4 H CA -1.419 54.627 56.048 -0.004 0.000 1.349 4 H CB 0.748 30.508 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 -0.456 176.789 177.300 -0.091 0.000 1.057 5 P CA 0.589 63.553 63.100 -0.226 0.000 0.792 5 P CB -0.344 31.164 31.700 -0.320 0.000 0.669 6 V N 3.893 123.775 119.914 -0.053 0.000 3.566 6 V HA 0.052 4.172 4.120 -0.000 0.000 0.301 6 V C -0.411 175.672 176.094 -0.019 0.000 1.105 6 V CA -0.591 61.696 62.300 -0.022 0.000 1.142 6 V CB -0.708 31.105 31.823 -0.017 0.000 1.107 6 V HN 0.403 nan 8.190 nan 0.000 0.481 7 P HA -0.161 nan 4.420 nan 0.000 0.214 7 P C 1.071 178.366 177.300 -0.009 0.000 1.163 7 P CA 1.665 64.761 63.100 -0.006 0.000 0.883 7 P CB -0.031 31.668 31.700 -0.001 0.000 0.788 8 K N -0.610 119.784 120.400 -0.010 0.000 3.860 8 K HA -0.242 4.078 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 2.288 58.568 56.287 -0.010 0.000 0.634 8 K CB -2.001 30.491 32.500 -0.015 0.000 0.774 8 K HN 0.397 nan 8.250 nan 0.000 0.793 9 K N 3.851 124.246 120.400 -0.008 0.000 2.436 9 K HA 0.151 4.471 4.320 -0.000 0.000 0.275 9 K C -0.331 176.267 176.600 -0.004 0.000 0.999 9 K CA 0.437 56.721 56.287 -0.006 0.000 0.980 9 K CB 0.615 33.111 32.500 -0.006 0.000 0.919 9 K HN 0.220 nan 8.250 nan 0.000 0.484 10 K N 0.530 120.929 120.400 -0.002 0.000 2.312 10 K HA 0.340 4.660 4.320 -0.000 0.000 0.236 10 K C -0.620 175.980 176.600 -0.000 0.000 1.079 10 K CA -1.011 55.275 56.287 -0.001 0.000 0.900 10 K CB 1.878 34.378 32.500 -0.000 0.000 1.297 10 K HN 0.817 nan 8.250 nan 0.000 0.498 11 T N -2.344 112.210 114.554 0.001 0.000 3.428 11 T HA 0.184 4.534 4.350 -0.000 0.000 0.301 11 T C 0.123 174.825 174.700 0.003 0.000 1.323 11 T CA -0.681 61.419 62.100 0.002 0.000 1.647 11 T CB 0.682 69.551 68.868 0.001 0.000 0.871 11 T HN 0.381 nan 8.240 nan 0.000 0.627 12 S N 1.661 117.363 115.700 0.003 0.000 2.215 12 S HA 0.297 4.767 4.470 -0.000 0.000 0.153 12 S C 1.190 175.793 174.600 0.005 0.000 1.352 12 S CA -0.071 58.131 58.200 0.004 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 0.175 4.495 4.320 -0.000 0.000 0.263 13 K C 1.374 177.977 176.600 0.006 0.000 1.086 13 K CA 0.966 57.256 56.287 0.005 0.000 0.880 13 K CB -0.264 32.239 32.500 0.005 0.000 1.128 13 K HN 0.744 nan 8.250 nan 0.000 0.497 14 S N -1.066 114.638 115.700 0.006 0.000 3.686 14 S HA -0.200 4.270 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 1.720 59.923 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 1.498 121.903 120.400 0.008 0.000 2.731 15 K HA 0.517 4.837 4.320 -0.000 0.000 0.284 15 K C 1.000 177.606 176.600 0.010 0.000 1.027 15 K CA 0.210 56.503 56.287 0.010 0.000 1.040 15 K CB 0.050 32.554 32.500 0.007 0.000 1.334 15 K HN 0.404 nan 8.250 nan 0.000 0.498 16 R N -0.161 120.345 120.500 0.012 0.000 3.946 16 R HA -0.191 4.149 4.340 -0.000 0.000 0.329 16 R C -0.251 176.059 176.300 0.016 0.000 1.209 16 R CA 1.792 57.900 56.100 0.013 0.000 0.909 16 R CB -1.316 28.989 30.300 0.010 0.000 1.355 16 R HN 0.653 nan 8.270 nan 0.000 0.539 17 D N -1.486 118.925 120.400 0.017 0.000 3.099 17 D HA 0.142 4.782 4.640 -0.000 0.000 0.291 17 D C 0.272 176.587 176.300 0.025 0.000 1.209 17 D CA 0.496 54.508 54.000 0.018 0.000 1.032 17 D CB -0.166 40.643 40.800 0.015 0.000 1.324 17 D HN 0.096 nan 8.370 nan 0.000 0.440 18 M N 1.685 121.301 119.600 0.026 0.000 3.709 18 M HA 0.181 4.661 4.480 -0.000 0.000 0.197 18 M C 0.403 176.731 176.300 0.047 0.000 1.511 18 M CA 0.500 55.822 55.300 0.036 0.000 1.688 18 M CB 0.024 32.644 32.600 0.034 0.000 1.109 18 M HN -0.175 nan 8.290 nan 0.000 0.561 19 R N -0.518 120.012 120.500 0.050 0.000 2.504 19 R HA 0.242 4.582 4.340 -0.000 0.000 0.341 19 R C 0.173 176.520 176.300 0.078 0.000 0.905 19 R CA -0.054 56.081 56.100 0.059 0.000 1.133 19 R CB 0.615 30.938 30.300 0.037 0.000 1.704 19 R HN 0.337 nan 8.270 nan 0.000 0.503 20 R N 0.914 121.454 120.500 0.066 0.000 3.057 20 R HA 0.268 4.608 4.340 -0.000 0.000 0.291 20 R C -0.015 176.316 176.300 0.051 0.000 1.394 20 R CA 0.228 56.365 56.100 0.063 0.000 1.630 20 R CB 0.325 30.648 30.300 0.039 0.000 1.268 20 R HN 0.014 nan 8.270 nan 0.000 0.621 21 S N -0.380 115.367 115.700 0.078 0.000 2.067 21 S HA -0.013 4.457 4.470 -0.000 0.000 0.249 21 S C 0.503 175.139 174.600 0.060 0.000 0.916 21 S CA -0.253 57.975 58.200 0.047 0.000 1.458 21 S CB -0.144 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 0.182 119.286 119.070 0.055 0.000 2.533 22 H HA 0.341 4.897 4.556 -0.000 0.000 0.271 22 H C 1.010 176.416 175.328 0.129 0.000 1.000 22 H CA 1.479 57.566 56.048 0.065 0.000 1.149 22 H CB 0.284 30.076 29.762 0.049 0.000 1.375 22 H HN 0.685 nan 8.280 nan 0.000 0.582 23 H N -1.854 117.280 119.070 0.108 0.000 2.859 23 H HA 0.330 4.886 4.556 -0.000 0.000 0.125 23 H C 1.563 176.912 175.328 0.034 0.000 1.201 23 H CA 2.035 58.124 56.048 0.069 0.000 1.150 23 H CB -0.273 29.527 29.762 0.064 0.000 0.781 23 H HN 0.091 nan 8.280 nan 0.000 0.238 24 A N 0.880 123.603 122.820 -0.162 0.000 2.071 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.352 24 A C 0.134 177.491 177.584 -0.377 0.000 1.707 24 A CA 1.981 53.896 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 1.008 nan 8.150 nan 0.000 0.701 25 L N -1.987 119.042 121.223 -0.324 0.000 2.765 25 L HA 0.381 4.721 4.340 -0.000 0.000 0.254 25 L C 0.745 177.521 176.870 -0.157 0.000 0.939 25 L CA 0.592 55.285 54.840 -0.245 0.000 0.949 25 L CB 0.897 42.875 42.059 -0.135 0.000 1.521 25 L HN 0.894 nan 8.230 nan 0.000 0.434 26 T N 1.886 116.372 114.554 -0.113 0.000 3.051 26 T HA 0.237 4.587 4.350 -0.000 0.000 0.269 26 T C 0.848 175.518 174.700 -0.049 0.000 1.127 26 T CA 0.865 62.926 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 1.518 nan 8.240 nan 0.000 0.517 27 A N 1.993 124.783 122.820 -0.049 0.000 2.416 27 A HA 0.034 4.354 4.320 -0.000 0.000 0.679 27 A C -1.798 175.771 177.584 -0.025 0.000 0.152 27 A CA -0.100 51.916 52.037 -0.035 0.000 0.074 27 A CB -0.997 17.983 19.000 -0.033 0.000 3.935 27 A HN 0.381 nan 8.150 nan 0.000 0.542 28 P HA 0.383 nan 4.420 nan 0.000 0.282 28 P C 0.055 177.350 177.300 -0.009 0.000 1.273 28 P CA 0.525 63.617 63.100 -0.013 0.000 0.768 28 P CB 0.327 32.021 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 -0.223 175.287 175.510 -0.001 0.000 1.267 29 N CA -0.189 52.859 53.050 -0.004 0.000 0.675 29 N CB -0.664 37.818 38.487 -0.007 0.000 0.890 29 N HN 0.111 nan 8.380 nan 0.000 0.542 30 L N 0.593 121.819 121.223 0.006 0.000 2.670 30 L HA 0.303 4.643 4.340 -0.000 0.000 0.177 30 L C 1.043 177.924 176.870 0.018 0.000 1.181 30 L CA 0.539 55.386 54.840 0.012 0.000 0.856 30 L CB -0.228 41.840 42.059 0.015 0.000 1.205 30 L HN 0.317 nan 8.230 nan 0.000 0.506 31 T N -0.851 113.719 114.554 0.027 0.000 2.949 31 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 31 T C -0.748 173.963 174.700 0.018 0.000 1.034 31 T CA -0.443 61.676 62.100 0.031 0.000 1.018 31 T CB 2.085 70.987 68.868 0.057 0.000 1.135 31 T HN -0.021 nan 8.240 nan 0.000 0.532 32 E N 0.219 120.426 120.200 0.012 0.000 3.909 32 E HA 0.475 4.825 4.350 -0.000 0.000 0.236 32 E C -1.015 175.583 176.600 -0.005 0.000 1.222 32 E CA -0.270 56.127 56.400 -0.006 0.000 1.205 32 E CB 0.145 29.830 29.700 -0.026 0.000 1.249 32 E HN 0.839 nan 8.360 nan 0.000 0.411 33 C N 0.521 119.827 119.300 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 0.021 0.000 0.171 33 C CA -0.489 58.533 59.018 0.007 0.000 0.499 33 C CB -0.283 27.449 27.740 -0.013 0.000 3.212 33 C HN 0.517 nan 8.230 nan 0.000 1.118 34 P HA -0.155 nan 4.420 nan 0.000 0.213 34 P C 1.122 178.466 177.300 0.073 0.000 1.170 34 P CA 2.363 65.510 63.100 0.077 0.000 0.902 34 P CB 0.119 31.902 31.700 0.139 0.000 0.789 35 Q N -2.905 116.940 119.800 0.075 0.000 2.013 35 Q HA 0.160 4.500 4.340 -0.000 0.000 0.158 35 Q C 0.410 176.429 176.000 0.032 0.000 0.517 35 Q CA -0.087 55.763 55.803 0.078 0.000 0.753 35 Q CB -0.178 28.667 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 0.164 4.624 4.460 -0.000 0.000 0.409 36 C C 1.094 176.112 174.990 0.045 0.000 1.293 36 C CA 0.456 59.475 59.018 0.002 0.000 2.136 36 C CB -0.354 27.363 27.740 -0.039 0.000 2.719 36 C HN 0.707 nan 8.230 nan 0.000 0.644 37 H N 0.409 119.447 119.070 -0.053 0.000 1.452 37 H HA -0.222 4.334 4.556 -0.000 0.000 0.090 37 H C 0.492 175.797 175.328 -0.038 0.000 0.942 37 H CA 2.765 58.786 56.048 -0.045 0.000 1.901 37 H CB -1.277 28.451 29.762 -0.057 0.000 2.257 37 H HN 1.385 nan 8.280 nan 0.000 0.961 38 G N -0.380 108.422 108.800 0.003 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 -0.652 174.252 174.900 0.008 0.000 2.460 38 G CA 0.228 45.297 45.100 -0.051 0.000 0.838 38 G HN 0.475 nan 8.290 nan 0.000 0.534 39 K N 0.718 121.130 120.400 0.020 0.000 3.654 39 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 39 K C 1.554 178.167 176.600 0.022 0.000 1.476 39 K CA 0.351 56.654 56.287 0.028 0.000 1.369 39 K CB 0.031 32.546 32.500 0.025 0.000 2.428 39 K HN 0.386 nan 8.250 nan 0.000 0.520 40 K N -0.656 119.750 120.400 0.011 0.000 3.443 40 K HA -0.268 4.052 4.320 -0.000 0.000 0.323 40 K C -0.601 176.044 176.600 0.075 0.000 0.757 40 K CA 1.205 57.506 56.287 0.024 0.000 1.417 40 K CB -0.844 31.680 32.500 0.040 0.000 1.338 40 K HN 0.210 nan 8.250 nan 0.000 0.459 41 L N -1.497 119.778 121.223 0.086 0.000 5.766 41 L HA -0.254 4.086 4.340 -0.000 0.000 0.272 41 L C 0.260 177.196 176.870 0.110 0.000 1.146 41 L CA 1.810 56.715 54.840 0.108 0.000 1.320 41 L CB -1.741 40.428 42.059 0.183 0.000 2.115 41 L HN 0.300 nan 8.230 nan 0.000 0.874 42 S N 0.355 116.105 115.700 0.084 0.000 3.530 42 S HA 0.340 4.810 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 0.597 58.805 58.200 0.015 0.000 0.946 42 S CB -1.199 61.960 63.200 -0.067 0.000 1.501 42 S HN 0.654 nan 8.310 nan 0.000 0.498 43 H N 1.759 120.866 119.070 0.062 0.000 2.880 43 H HA -0.158 4.398 4.556 -0.000 0.000 0.304 43 H C -0.113 175.286 175.328 0.119 0.000 1.259 43 H CA 0.888 56.973 56.048 0.061 0.000 1.153 43 H CB -1.647 28.133 29.762 0.031 0.000 1.395 43 H HN 0.745 nan 8.280 nan 0.000 0.420 44 H N 0.390 119.536 119.070 0.127 0.000 3.096 44 H HA 0.234 4.790 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 0.747 30.547 29.762 0.062 0.000 1.742 44 H HN 0.241 nan 8.280 nan 0.000 0.501 45 I N 4.405 124.634 120.570 -0.568 0.000 3.229 45 I HA -0.407 3.763 4.170 -0.000 0.000 0.341 45 I C 1.934 177.757 176.117 -0.490 0.000 1.181 45 I CA 0.497 61.543 61.300 -0.424 0.000 1.491 45 I CB 0.174 38.067 38.000 -0.178 0.000 1.281 45 I HN 0.764 nan 8.210 nan 0.000 0.524 46 C N 6.324 125.491 119.300 -0.221 0.000 2.655 46 C HA -0.254 4.206 4.460 -0.000 0.000 0.232 46 C C -0.590 174.349 174.990 -0.085 0.000 1.103 46 C CA 1.371 60.303 59.018 -0.144 0.000 1.735 46 C CB -2.281 25.359 27.740 -0.166 0.000 1.216 46 C HN 0.965 nan 8.230 nan 0.000 0.323 47 P HA -0.051 nan 4.420 nan 0.000 0.535 47 P C 0.051 177.311 177.300 -0.067 0.000 0.606 47 P CA 1.075 64.152 63.100 -0.039 0.000 2.509 47 P CB -1.123 30.575 31.700 -0.002 0.000 1.141 48 N N -0.790 117.849 118.700 -0.102 0.000 2.097 48 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 48 N C 1.138 176.554 175.510 -0.157 0.000 1.082 48 N CA 1.388 54.356 53.050 -0.137 0.000 0.909 48 N CB -0.547 37.851 38.487 -0.149 0.000 1.051 48 N HN 0.033 nan 8.380 nan 0.000 0.449 49 C N 0.681 119.825 119.300 -0.261 0.000 2.491 49 C HA 0.145 4.605 4.460 -0.000 0.000 0.277 49 C C 1.225 176.028 174.990 -0.311 0.000 1.455 49 C CA 0.381 59.182 59.018 -0.363 0.000 1.758 49 C CB -1.673 25.594 27.740 -0.788 0.000 1.745 49 C HN 0.792 nan 8.230 nan 0.000 0.558 50 G N 0.967 109.629 108.800 -0.230 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 -0.329 174.591 174.900 0.033 0.000 1.040 50 G CA 0.878 45.929 45.100 -0.083 0.000 1.004 50 G HN 1.118 nan 8.290 nan 0.000 0.509 51 Y N -4.090 116.194 120.300 -0.026 0.000 2.558 51 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 51 Y C 0.472 176.366 175.900 -0.010 0.000 1.125 51 Y CA -2.201 55.882 58.100 -0.028 0.000 1.039 51 Y CB 0.079 38.481 38.460 -0.096 0.000 1.331 51 Y HN 0.444 nan 8.280 nan 0.000 0.456 52 Y N -0.302 120.126 120.300 0.213 0.000 2.490 52 Y HA 0.428 4.978 4.550 -0.000 0.000 0.285 52 Y C 0.219 176.207 175.900 0.148 0.000 1.117 52 Y CA 1.378 59.548 58.100 0.117 0.000 1.262 52 Y CB 0.296 38.779 38.460 0.038 0.000 1.043 52 Y HN 0.644 nan 8.280 nan 0.000 0.553 53 D N -1.311 118.748 120.400 -0.569 0.000 2.075 53 D HA 0.177 4.817 4.640 -0.000 0.000 0.680 53 D C 0.149 175.971 176.300 -0.797 0.000 0.749 53 D CA 0.764 54.402 54.000 -0.604 0.000 1.219 53 D CB 0.287 40.721 40.800 -0.610 0.000 1.394 53 D HN 0.410 nan 8.370 nan 0.000 0.388 54 G N 0.062 108.362 108.800 -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 -0.248 0.000 1.403 54 G CA -0.885 43.881 45.100 -0.558 0.000 0.864 54 G HN 0.124 nan 8.290 nan 0.000 0.480 55 R N 0.278 120.681 120.500 -0.163 0.000 2.839 55 R HA 0.023 4.363 4.340 -0.000 0.000 0.261 55 R C -0.570 175.773 176.300 0.072 0.000 0.824 55 R CA 1.157 57.252 56.100 -0.008 0.000 1.091 55 R CB -0.011 30.280 30.300 -0.016 0.000 0.908 55 R HN 0.605 nan 8.270 nan 0.000 0.408 56 Q N 1.941 121.810 119.800 0.116 0.000 3.011 56 Q HA 0.257 4.597 4.340 -0.000 0.000 0.299 56 Q C -0.771 175.286 176.000 0.096 0.000 0.891 56 Q CA 0.143 56.016 55.803 0.116 0.000 0.792 56 Q CB 1.306 30.138 28.738 0.155 0.000 1.601 56 Q HN 0.446 nan 8.270 nan 0.000 0.462 57 V N -0.583 119.377 119.914 0.078 0.000 0.747 57 V HA -0.245 3.875 4.120 -0.000 0.000 0.099 57 V C -0.623 175.496 176.094 0.041 0.000 0.790 57 V CA 0.894 63.227 62.300 0.056 0.000 3.086 57 V CB -0.883 30.964 31.823 0.039 0.000 0.264 57 V HN 0.878 nan 8.190 nan 0.000 0.072 58 L N -0.730 120.507 121.223 0.024 0.000 2.830 58 L HA 0.621 4.961 4.340 -0.000 0.000 0.259 58 L C 0.218 177.087 176.870 -0.001 0.000 0.926 58 L CA 0.507 55.356 54.840 0.014 0.000 0.993 58 L CB 1.217 43.287 42.059 0.018 0.000 1.589 58 L HN 1.660 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