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 3dll_1_Y 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 0.000 177.538 177.584 -0.077 0.000 1.274 2 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 3 K N 1.114 121.496 120.400 -0.030 0.000 2.319 3 K HA 0.422 4.742 4.320 -0.000 0.000 0.237 3 K C 0.711 177.351 176.600 0.067 0.000 1.113 3 K CA -0.486 55.805 56.287 0.006 0.000 1.072 3 K CB -0.378 32.131 32.500 0.015 0.000 1.734 3 K HN 0.627 nan 8.250 nan 0.000 0.429 4 H N 0.090 119.161 119.070 0.002 0.000 2.275 4 H HA -0.202 4.354 4.556 -0.000 0.000 0.279 4 H C -1.134 174.195 175.328 0.002 0.000 1.121 4 H CA 1.753 57.802 56.048 0.002 0.000 1.175 4 H CB -0.978 28.785 29.762 0.002 0.000 1.390 4 H HN 0.416 nan 8.280 nan 0.000 0.521 5 P HA 0.530 nan 4.420 nan 0.000 0.291 5 P C -1.173 176.156 177.300 0.048 0.000 1.304 5 P CA -0.577 62.561 63.100 0.062 0.000 0.929 5 P CB 3.232 34.954 31.700 0.037 0.000 1.317 6 V N -0.437 119.496 119.914 0.031 0.000 3.265 6 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 6 V C -2.587 173.518 176.094 0.018 0.000 1.684 6 V CA -1.191 61.123 62.300 0.024 0.000 1.032 6 V CB 1.511 33.349 31.823 0.023 0.000 1.250 6 V HN 0.744 nan 8.190 nan 0.000 0.468 7 P HA 0.483 nan 4.420 nan 0.000 0.278 7 P C -0.613 176.693 177.300 0.011 0.000 1.266 7 P CA -0.405 62.702 63.100 0.012 0.000 0.807 7 P CB 1.360 33.067 31.700 0.012 0.000 1.094 8 K N -0.751 119.655 120.400 0.009 0.000 2.402 8 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 8 K C -0.244 176.359 176.600 0.006 0.000 1.077 8 K CA 0.085 56.377 56.287 0.008 0.000 1.051 8 K CB 0.453 32.957 32.500 0.007 0.000 0.907 8 K HN 0.217 nan 8.250 nan 0.000 0.554 9 K N 1.275 121.679 120.400 0.006 0.000 2.579 9 K HA 0.043 4.363 4.320 -0.000 0.000 0.283 9 K C -1.585 175.018 176.600 0.005 0.000 1.069 9 K CA -0.457 55.833 56.287 0.005 0.000 0.977 9 K CB 1.571 34.074 32.500 0.004 0.000 1.334 9 K HN -0.044 nan 8.250 nan 0.000 0.462 10 K N 2.656 123.059 120.400 0.005 0.000 2.401 10 K HA -0.080 4.240 4.320 -0.000 0.000 0.267 10 K C -0.026 176.577 176.600 0.005 0.000 1.140 10 K CA 0.834 57.124 56.287 0.006 0.000 1.199 10 K CB 0.029 32.532 32.500 0.005 0.000 0.822 10 K HN 0.619 nan 8.250 nan 0.000 0.488 11 T N 2.180 116.738 114.554 0.006 0.000 2.758 11 T HA -0.008 4.342 4.350 -0.000 0.000 0.281 11 T C 0.723 175.425 174.700 0.003 0.000 0.963 11 T CA -0.081 62.022 62.100 0.005 0.000 1.201 11 T CB 0.286 69.159 68.868 0.008 0.000 0.906 11 T HN 0.630 nan 8.240 nan 0.000 0.528 12 S N 3.036 118.737 115.700 0.001 0.000 2.545 12 S HA -0.127 4.343 4.470 -0.000 0.000 0.268 12 S C 1.199 175.798 174.600 -0.001 0.000 1.369 12 S CA 0.376 58.576 58.200 -0.000 0.000 1.001 12 S CB 0.210 63.408 63.200 -0.003 0.000 0.838 12 S HN 1.028 nan 8.310 nan 0.000 0.520 13 K N -0.200 120.199 120.400 -0.002 0.000 2.444 13 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 13 K C 1.861 178.457 176.600 -0.007 0.000 1.024 13 K CA 0.717 57.003 56.287 -0.002 0.000 1.077 13 K CB -0.122 32.378 32.500 -0.001 0.000 0.833 13 K HN 0.438 nan 8.250 nan 0.000 0.517 14 S N 1.785 117.479 115.700 -0.009 0.000 2.315 14 S HA -0.130 4.340 4.470 -0.000 0.000 0.211 14 S C 1.957 176.546 174.600 -0.019 0.000 1.029 14 S CA 1.179 59.370 58.200 -0.015 0.000 0.956 14 S CB -0.191 63.001 63.200 -0.014 0.000 0.918 14 S HN 0.379 nan 8.310 nan 0.000 0.470 15 K N 2.216 122.607 120.400 -0.015 0.000 2.049 15 K HA -0.152 4.168 4.320 -0.000 0.000 0.219 15 K C 2.232 178.821 176.600 -0.018 0.000 1.056 15 K CA 2.058 58.335 56.287 -0.017 0.000 0.946 15 K CB -0.964 31.531 32.500 -0.008 0.000 0.723 15 K HN 0.308 nan 8.250 nan 0.000 0.453 16 R N 0.352 120.847 120.500 -0.008 0.000 2.226 16 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 16 R C 0.754 177.049 176.300 -0.008 0.000 1.161 16 R CA 2.321 58.421 56.100 -0.000 0.000 0.997 16 R CB -0.468 29.836 30.300 0.006 0.000 0.870 16 R HN 0.454 nan 8.270 nan 0.000 0.465 17 D N -0.504 119.882 120.400 -0.023 0.000 2.338 17 D HA -0.037 4.603 4.640 -0.000 0.000 0.224 17 D C 1.672 177.925 176.300 -0.078 0.000 0.967 17 D CA 1.005 54.981 54.000 -0.040 0.000 0.896 17 D CB -0.064 40.717 40.800 -0.032 0.000 1.028 17 D HN 0.323 nan 8.370 nan 0.000 0.493 18 M N -0.478 119.078 119.600 -0.073 0.000 2.748 18 M HA 0.169 4.649 4.480 -0.000 0.000 0.241 18 M C 1.684 177.904 176.300 -0.133 0.000 1.080 18 M CA 0.802 56.040 55.300 -0.104 0.000 1.068 18 M CB 0.041 32.595 32.600 -0.076 0.000 1.536 18 M HN -0.139 nan 8.290 nan 0.000 0.540 19 R N 1.657 122.089 120.500 -0.112 0.000 2.075 19 R HA 0.097 4.437 4.340 -0.000 0.000 0.220 19 R C 1.835 177.987 176.300 -0.247 0.000 1.118 19 R CA 0.724 56.761 56.100 -0.105 0.000 0.986 19 R CB 0.142 30.427 30.300 -0.024 0.000 0.884 19 R HN 0.347 nan 8.270 nan 0.000 0.439 20 R N 0.833 121.154 120.500 -0.298 0.000 2.357 20 R HA -0.007 4.333 4.340 -0.000 0.000 0.202 20 R C 1.177 177.109 176.300 -0.614 0.000 1.047 20 R CA 0.832 56.540 56.100 -0.653 0.000 1.034 20 R CB -0.001 30.175 30.300 -0.205 0.000 0.875 20 R HN 0.219 nan 8.270 nan 0.000 0.473 21 S N 0.142 115.561 115.700 -0.468 0.000 3.054 21 S HA -0.045 4.425 4.470 -0.000 0.000 0.243 21 S C 0.455 174.779 174.600 -0.461 0.000 1.013 21 S CA 0.237 58.184 58.200 -0.422 0.000 1.119 21 S CB -0.143 62.808 63.200 -0.415 0.000 0.838 21 S HN 0.373 nan 8.310 nan 0.000 0.505 22 H N -0.844 118.090 119.070 -0.226 0.000 3.650 22 H HA 0.190 4.746 4.556 -0.000 0.000 0.260 22 H C 0.431 175.806 175.328 0.078 0.000 1.194 22 H CA -0.164 55.846 56.048 -0.064 0.000 1.135 22 H CB -0.059 29.682 29.762 -0.035 0.000 1.612 22 H HN 0.457 nan 8.280 nan 0.000 0.703 23 H N 0.875 120.007 119.070 0.104 0.000 2.529 23 H HA 0.268 4.824 4.556 -0.000 0.000 0.277 23 H C 1.151 176.503 175.328 0.041 0.000 0.999 23 H CA 0.448 56.532 56.048 0.061 0.000 1.256 23 H CB -0.162 29.623 29.762 0.038 0.000 1.402 23 H HN 0.224 nan 8.280 nan 0.000 0.566 24 A N 1.707 124.617 122.820 0.150 0.000 2.583 24 A HA 0.014 4.334 4.320 -0.000 0.000 0.249 24 A C 0.367 177.996 177.584 0.074 0.000 1.035 24 A CA -0.066 52.024 52.037 0.088 0.000 0.777 24 A CB -0.568 18.469 19.000 0.061 0.000 0.942 24 A HN 0.218 nan 8.150 nan 0.000 0.516 25 L N 2.690 123.945 121.223 0.054 0.000 2.464 25 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 25 L C 1.242 178.130 176.870 0.031 0.000 1.199 25 L CA 1.017 55.879 54.840 0.037 0.000 0.818 25 L CB 1.009 43.083 42.059 0.025 0.000 1.102 25 L HN 0.821 nan 8.230 nan 0.000 0.473 26 T N 0.774 115.343 114.554 0.024 0.000 2.795 26 T HA 0.748 5.098 4.350 -0.000 0.000 0.282 26 T C -0.097 174.610 174.700 0.013 0.000 0.980 26 T CA -0.781 61.331 62.100 0.019 0.000 1.012 26 T CB 1.233 70.112 68.868 0.018 0.000 0.936 26 T HN 0.790 nan 8.240 nan 0.000 0.457 27 A N 4.522 127.349 122.820 0.011 0.000 2.520 27 A HA 0.508 4.828 4.320 -0.000 0.000 0.245 27 A C -1.796 175.790 177.584 0.004 0.000 1.072 27 A CA -1.070 50.971 52.037 0.007 0.000 0.761 27 A CB -0.995 18.009 19.000 0.008 0.000 1.004 27 A HN 0.737 nan 8.150 nan 0.000 0.499 28 P HA 0.017 nan 4.420 nan 0.000 0.267 28 P C -0.093 177.205 177.300 -0.004 0.000 1.200 28 P CA -0.046 63.049 63.100 -0.009 0.000 0.772 28 P CB 0.356 32.044 31.700 -0.020 0.000 0.855 29 N N 2.400 121.099 118.700 -0.001 0.000 3.034 29 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 29 N C -0.477 175.039 175.510 0.010 0.000 1.166 29 N CA -0.245 52.811 53.050 0.009 0.000 1.081 29 N CB -0.095 38.403 38.487 0.018 0.000 1.378 29 N HN 0.329 nan 8.380 nan 0.000 0.520 30 L N 1.654 122.881 121.223 0.006 0.000 2.416 30 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 30 L C 0.596 177.478 176.870 0.020 0.000 1.161 30 L CA 0.316 55.160 54.840 0.008 0.000 0.845 30 L CB 0.974 43.035 42.059 0.004 0.000 1.119 30 L HN 0.228 nan 8.230 nan 0.000 0.464 31 T N 2.237 116.807 114.554 0.028 0.000 2.863 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 31 T C -0.446 174.279 174.700 0.042 0.000 1.009 31 T CA -0.578 61.545 62.100 0.037 0.000 0.989 31 T CB 1.857 70.754 68.868 0.047 0.000 1.004 31 T HN 0.481 nan 8.240 nan 0.000 0.455 32 E N 0.772 121.001 120.200 0.049 0.000 2.301 32 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 32 E C -0.159 176.494 176.600 0.089 0.000 1.030 32 E CA -0.514 55.928 56.400 0.069 0.000 0.852 32 E CB 0.760 30.503 29.700 0.071 0.000 1.060 32 E HN 0.668 nan 8.360 nan 0.000 0.401 33 C N 5.040 124.391 119.300 0.086 0.000 2.604 33 C HA 0.280 4.740 4.460 -0.000 0.000 0.396 33 C C -1.566 173.397 174.990 -0.045 0.000 1.282 33 C CA -1.580 57.458 59.018 0.033 0.000 2.292 33 C CB 0.051 27.798 27.740 0.011 0.000 2.633 33 C HN 0.691 nan 8.230 nan 0.000 0.620 34 P HA 0.013 nan 4.420 nan 0.000 0.242 34 P C 0.297 177.322 177.300 -0.458 0.000 1.197 34 P CA 1.154 64.113 63.100 -0.235 0.000 0.765 34 P CB 0.107 31.736 31.700 -0.119 0.000 0.936 35 Q N -1.681 117.831 119.800 -0.479 0.000 2.623 35 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 35 Q C 2.070 177.827 176.000 -0.405 0.000 0.942 35 Q CA 0.404 55.905 55.803 -0.503 0.000 0.459 35 Q CB -1.118 27.280 28.738 -0.568 0.000 4.000 35 Q HN 0.179 nan 8.270 nan 0.000 0.282 36 C N 1.087 120.257 119.300 -0.215 0.000 2.375 36 C HA -0.159 4.301 4.460 -0.000 0.000 0.304 36 C C 1.137 176.150 174.990 0.039 0.000 1.329 36 C CA 0.907 59.888 59.018 -0.061 0.000 1.832 36 C CB -1.895 25.843 27.740 -0.003 0.000 1.915 36 C HN 0.633 nan 8.230 nan 0.000 0.545 37 H N 0.109 119.158 119.070 -0.034 0.000 3.538 37 H HA -0.170 4.386 4.556 -0.000 0.000 0.237 37 H C 1.046 176.369 175.328 -0.008 0.000 1.048 37 H CA 1.575 57.610 56.048 -0.022 0.000 1.204 37 H CB -1.677 28.070 29.762 -0.025 0.000 1.226 37 H HN 0.821 nan 8.280 nan 0.000 0.318 38 G N 1.588 110.449 108.800 0.102 0.000 2.390 38 G HA2 0.290 4.250 3.960 -0.000 0.000 0.270 38 G HA3 0.290 4.250 3.960 -0.000 0.000 0.270 38 G C 0.053 174.986 174.900 0.054 0.000 1.211 38 G CA -0.674 44.465 45.100 0.065 0.000 0.842 38 G HN 0.076 nan 8.290 nan 0.000 0.519 39 K N 1.740 122.165 120.400 0.042 0.000 2.441 39 K HA -0.058 4.262 4.320 -0.000 0.000 0.273 39 K C 0.568 177.184 176.600 0.027 0.000 1.090 39 K CA 0.773 57.079 56.287 0.032 0.000 1.158 39 K CB 0.248 32.760 32.500 0.020 0.000 0.847 39 K HN 0.785 nan 8.250 nan 0.000 0.483 40 K N 1.343 121.763 120.400 0.032 0.000 2.295 40 K HA 0.456 4.776 4.320 -0.000 0.000 0.239 40 K C -0.510 176.095 176.600 0.008 0.000 0.991 40 K CA -1.138 55.164 56.287 0.026 0.000 0.845 40 K CB 1.000 33.533 32.500 0.055 0.000 1.197 40 K HN 0.116 nan 8.250 nan 0.000 0.441 41 L N 0.923 122.125 121.223 -0.034 0.000 2.439 41 L HA 0.290 4.630 4.340 -0.000 0.000 0.261 41 L C -0.308 176.556 176.870 -0.011 0.000 1.153 41 L CA 0.307 55.090 54.840 -0.095 0.000 0.808 41 L CB 1.538 43.421 42.059 -0.292 0.000 1.126 41 L HN 0.869 nan 8.230 nan 0.000 0.460 42 S N 3.450 119.179 115.700 0.048 0.000 2.439 42 S HA 0.369 4.839 4.470 -0.000 0.000 0.282 42 S C 0.245 175.132 174.600 0.478 0.000 1.170 42 S CA 0.242 58.572 58.200 0.218 0.000 1.054 42 S CB -0.492 62.852 63.200 0.240 0.000 0.956 42 S HN 0.794 nan 8.310 nan 0.000 0.490 43 H N 1.961 121.208 119.070 0.296 0.000 3.615 43 H HA -0.110 4.446 4.556 -0.000 0.000 0.163 43 H C -0.104 175.395 175.328 0.286 0.000 0.853 43 H CA 0.766 57.030 56.048 0.360 0.000 1.227 43 H CB -1.371 28.552 29.762 0.268 0.000 0.912 43 H HN 0.762 nan 8.280 nan 0.000 0.442 44 H N 0.252 119.357 119.070 0.059 0.000 2.630 44 H HA 0.446 5.002 4.556 -0.000 0.000 0.343 44 H C 0.793 175.912 175.328 -0.349 0.000 1.232 44 H CA -0.917 55.033 56.048 -0.164 0.000 1.294 44 H CB 1.795 31.522 29.762 -0.060 0.000 1.746 44 H HN -0.061 nan 8.280 nan 0.000 0.593 45 I N 1.493 121.886 120.570 -0.294 0.000 2.529 45 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 45 I C 0.808 176.927 176.117 0.003 0.000 1.082 45 I CA -0.165 60.995 61.300 -0.234 0.000 1.406 45 I CB 0.541 38.440 38.000 -0.169 0.000 1.405 45 I HN 0.472 nan 8.210 nan 0.000 0.548 46 C N 10.487 129.845 119.300 0.097 0.000 2.648 46 C HA 0.110 4.570 4.460 -0.000 0.000 0.406 46 C C -0.278 174.754 174.990 0.070 0.000 1.406 46 C CA -1.340 57.734 59.018 0.094 0.000 1.610 46 C CB -0.165 27.647 27.740 0.121 0.000 2.451 46 C HN 0.703 nan 8.230 nan 0.000 0.608 47 P HA -0.213 nan 4.420 nan 0.000 0.213 47 P C 1.261 178.589 177.300 0.046 0.000 1.176 47 P CA 2.050 65.171 63.100 0.036 0.000 0.919 47 P CB -0.042 31.673 31.700 0.025 0.000 0.791 48 N N 0.354 119.083 118.700 0.049 0.000 2.023 48 N HA -0.176 4.564 4.740 -0.000 0.000 0.200 48 N C 2.157 177.712 175.510 0.075 0.000 1.048 48 N CA 2.224 55.306 53.050 0.053 0.000 0.872 48 N CB -1.493 37.022 38.487 0.048 0.000 1.070 48 N HN 0.431 nan 8.380 nan 0.000 0.441 49 C N -1.905 117.461 119.300 0.110 0.000 2.563 49 C HA 0.523 4.983 4.460 -0.000 0.000 0.268 49 C C 1.611 176.735 174.990 0.225 0.000 1.365 49 C CA 0.170 59.303 59.018 0.191 0.000 1.754 49 C CB -0.582 27.295 27.740 0.229 0.000 1.932 49 C HN 0.610 nan 8.230 nan 0.000 0.536 50 G N -0.743 108.149 108.800 0.153 0.000 2.143 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 50 G C -0.351 174.591 174.900 0.070 0.000 0.991 50 G CA 0.383 45.528 45.100 0.076 0.000 0.689 50 G HN 0.670 nan 8.290 nan 0.000 0.522 51 Y N -0.918 119.412 120.300 0.051 0.000 2.310 51 Y HA 0.587 5.137 4.550 -0.000 0.000 0.326 51 Y C 0.235 176.237 175.900 0.171 0.000 1.151 51 Y CA -0.630 57.516 58.100 0.077 0.000 1.195 51 Y CB 1.257 39.738 38.460 0.036 0.000 1.210 51 Y HN 0.165 nan 8.280 nan 0.000 0.483 52 Y N 3.605 123.975 120.300 0.117 0.000 2.497 52 Y HA 0.255 4.805 4.550 -0.000 0.000 0.333 52 Y C -0.458 175.477 175.900 0.058 0.000 1.046 52 Y CA -1.301 56.838 58.100 0.065 0.000 1.160 52 Y CB -0.207 38.267 38.460 0.024 0.000 1.123 52 Y HN 0.822 nan 8.280 nan 0.000 0.638 53 D N -0.842 119.599 120.400 0.069 0.000 2.034 53 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 53 D C 0.753 177.144 176.300 0.152 0.000 1.386 53 D CA 1.876 55.888 54.000 0.021 0.000 1.458 53 D CB -1.181 39.565 40.800 -0.090 0.000 1.379 53 D HN 0.668 nan 8.370 nan 0.000 0.579 54 G N -0.728 108.175 108.800 0.172 0.000 3.137 54 G HA2 0.668 4.628 3.960 -0.000 0.000 0.196 54 G HA3 0.668 4.628 3.960 -0.000 0.000 0.196 54 G C -1.425 173.290 174.900 -0.309 0.000 1.135 54 G CA -0.350 44.806 45.100 0.093 0.000 0.803 54 G HN 0.221 nan 8.290 nan 0.000 0.619 55 R N 0.134 120.301 120.500 -0.556 0.000 2.473 55 R HA 0.467 4.807 4.340 -0.000 0.000 0.303 55 R C 0.034 176.158 176.300 -0.292 0.000 1.002 55 R CA -0.354 55.313 56.100 -0.721 0.000 0.884 55 R CB 1.646 31.224 30.300 -1.203 0.000 1.173 55 R HN 0.447 nan 8.270 nan 0.000 0.464 56 Q N 1.801 121.508 119.800 -0.155 0.000 2.050 56 Q HA 0.108 4.448 4.340 -0.000 0.000 0.200 56 Q C 0.411 176.365 176.000 -0.077 0.000 0.988 56 Q CA 1.159 56.914 55.803 -0.080 0.000 0.845 56 Q CB 0.033 28.753 28.738 -0.031 0.000 0.917 56 Q HN 0.588 nan 8.270 nan 0.000 0.481 57 V N 0.440 120.318 119.914 -0.061 0.000 2.881 57 V HA 0.213 4.333 4.120 -0.000 0.000 0.303 57 V C 0.195 176.263 176.094 -0.044 0.000 1.070 57 V CA -1.128 61.144 62.300 -0.046 0.000 1.074 57 V CB -0.083 31.719 31.823 -0.034 0.000 1.012 57 V HN 0.150 nan 8.190 nan 0.000 0.482 58 L N 3.098 124.302 121.223 -0.031 0.000 2.536 58 L HA 0.392 4.731 4.340 -0.000 0.000 0.294 58 L C 1.347 178.213 176.870 -0.006 0.000 1.257 58 L CA 1.714 56.541 54.840 -0.022 0.000 0.850 58 L CB -1.157 40.894 42.059 -0.014 0.000 1.105 58 L HN 1.383 nan 8.230 nan 0.000 0.517 59 A N 0.000 122.821 122.820 0.002 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.049 52.037 0.020 0.000 0.836 59 A CB 0.000 19.010 19.000 0.017 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486