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 3i1t_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N -1.120 118.793 119.914 -0.002 0.000 3.181 2 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 2 V C -0.830 175.264 176.094 -0.001 0.000 1.310 2 V CA -0.464 61.835 62.300 -0.002 0.000 1.067 2 V CB 1.048 32.870 31.823 -0.001 0.000 1.081 2 V HN 0.900 nan 8.190 nan 0.000 0.453 3 Q N 0.746 120.545 119.800 -0.001 0.000 2.308 3 Q HA 0.072 4.412 4.340 -0.000 0.000 0.313 3 Q C 0.349 176.349 176.000 -0.001 0.000 1.075 3 Q CA 0.765 56.567 55.803 -0.001 0.000 0.995 3 Q CB 0.206 28.943 28.738 -0.001 0.000 1.107 3 Q HN 0.839 nan 8.270 nan 0.000 0.380 4 Q N 2.572 122.372 119.800 -0.001 0.000 2.280 4 Q HA 0.085 4.425 4.340 -0.000 0.000 0.201 4 Q C -0.950 175.050 176.000 -0.000 0.000 0.890 4 Q CA 0.083 55.886 55.803 -0.001 0.000 0.947 4 Q CB 0.450 29.187 28.738 -0.001 0.000 1.081 4 Q HN 0.815 nan 8.270 nan 0.000 0.502 5 N N 0.140 118.840 118.700 -0.000 0.000 2.635 5 N HA 0.057 4.797 4.740 -0.000 0.000 0.260 5 N C -1.861 173.649 175.510 0.000 0.000 1.078 5 N CA -0.526 52.524 53.050 0.000 0.000 1.012 5 N CB 1.283 39.770 38.487 0.000 0.000 1.677 5 N HN -0.006 nan 8.380 nan 0.000 0.514 6 K N 3.510 123.910 120.400 0.001 0.000 2.416 6 K HA 0.279 4.599 4.320 -0.000 0.000 0.283 6 K C -2.141 174.460 176.600 0.001 0.000 1.037 6 K CA -0.817 55.470 56.287 0.001 0.000 0.995 6 K CB 0.345 32.846 32.500 0.001 0.000 0.938 6 K HN 0.262 nan 8.250 nan 0.000 0.475 7 P HA -0.041 nan 4.420 nan 0.000 0.270 7 P C -0.440 176.862 177.300 0.002 0.000 1.227 7 P CA -0.259 62.842 63.100 0.002 0.000 0.788 7 P CB 0.526 32.227 31.700 0.002 0.000 0.926 8 T N -1.725 112.831 114.554 0.003 0.000 2.833 8 T HA 0.294 4.644 4.350 -0.000 0.000 0.292 8 T C 1.092 175.794 174.700 0.004 0.000 1.031 8 T CA -0.487 61.615 62.100 0.003 0.000 0.937 8 T CB 0.663 69.533 68.868 0.004 0.000 1.256 8 T HN 0.502 nan 8.240 nan 0.000 0.551 9 R N -0.476 120.027 120.500 0.004 0.000 2.254 9 R HA 0.258 4.598 4.340 -0.000 0.000 0.193 9 R C 2.386 178.689 176.300 0.006 0.000 0.929 9 R CA 0.612 56.715 56.100 0.005 0.000 1.038 9 R CB -0.535 29.767 30.300 0.004 0.000 1.009 9 R HN 0.519 nan 8.270 nan 0.000 0.512 10 S N 1.244 116.947 115.700 0.006 0.000 2.357 10 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 10 S C 1.937 176.543 174.600 0.009 0.000 1.031 10 S CA 1.187 59.392 58.200 0.007 0.000 0.982 10 S CB -0.006 63.197 63.200 0.006 0.000 0.853 10 S HN 0.248 nan 8.310 nan 0.000 0.458 11 K N 1.911 122.316 120.400 0.008 0.000 2.097 11 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 11 K C 2.292 178.898 176.600 0.011 0.000 1.050 11 K CA 1.266 57.558 56.287 0.009 0.000 0.938 11 K CB -0.623 31.881 32.500 0.007 0.000 0.718 11 K HN 0.428 nan 8.250 nan 0.000 0.442 12 R N -0.518 119.987 120.500 0.009 0.000 2.139 12 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 12 R C 2.000 178.309 176.300 0.014 0.000 1.145 12 R CA 1.853 57.959 56.100 0.010 0.000 0.976 12 R CB -0.623 29.682 30.300 0.008 0.000 0.866 12 R HN 0.363 nan 8.270 nan 0.000 0.449 13 G N 0.601 109.409 108.800 0.015 0.000 2.404 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 13 G C 1.461 176.378 174.900 0.027 0.000 1.189 13 G CA 0.662 45.773 45.100 0.018 0.000 0.789 13 G HN 0.215 nan 8.290 nan 0.000 0.533 14 M N 0.151 119.768 119.600 0.028 0.000 2.089 14 M HA -0.148 4.332 4.480 -0.000 0.000 0.257 14 M C 2.551 178.884 176.300 0.056 0.000 1.071 14 M CA 1.828 57.153 55.300 0.041 0.000 1.096 14 M CB -0.359 32.260 32.600 0.032 0.000 1.330 14 M HN 0.187 nan 8.290 nan 0.000 0.403 15 R N 0.423 120.944 120.500 0.035 0.000 2.249 15 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 15 R C 1.709 178.035 176.300 0.044 0.000 1.121 15 R CA 1.382 57.499 56.100 0.028 0.000 0.997 15 R CB 0.003 30.310 30.300 0.012 0.000 0.867 15 R HN 0.386 nan 8.270 nan 0.000 0.465 16 R N -0.598 119.933 120.500 0.050 0.000 2.308 16 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 16 R C 2.175 178.517 176.300 0.070 0.000 0.898 16 R CA 0.664 56.795 56.100 0.051 0.000 1.046 16 R CB 0.394 30.713 30.300 0.031 0.000 1.026 16 R HN 0.269 nan 8.270 nan 0.000 0.512 17 S N 0.409 116.162 115.700 0.088 0.000 2.392 17 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 17 S C 1.541 176.154 174.600 0.021 0.000 1.041 17 S CA 1.189 59.422 58.200 0.055 0.000 1.026 17 S CB -0.507 62.731 63.200 0.064 0.000 0.845 17 S HN 0.456 nan 8.310 nan 0.000 0.465 18 H N 0.749 119.819 119.070 -0.001 0.000 2.548 18 H HA 0.119 4.675 4.556 -0.000 0.000 0.268 18 H C 0.523 175.850 175.328 -0.001 0.000 0.975 18 H CA 0.838 56.885 56.048 -0.001 0.000 1.195 18 H CB -0.034 29.727 29.762 -0.001 0.000 1.397 18 H HN 0.468 nan 8.280 nan 0.000 0.572 19 D N 1.099 121.558 120.400 0.098 0.000 2.352 19 D HA 0.062 4.702 4.640 -0.000 0.000 0.232 19 D C 0.852 177.168 176.300 0.026 0.000 1.055 19 D CA 0.014 54.047 54.000 0.054 0.000 0.891 19 D CB -0.118 40.707 40.800 0.041 0.000 0.897 19 D HN 0.246 nan 8.370 nan 0.000 0.529 20 A N 0.594 123.421 122.820 0.011 0.000 2.511 20 A HA 0.168 4.488 4.320 -0.000 0.000 0.242 20 A C 0.972 178.556 177.584 -0.001 0.000 1.069 20 A CA -0.134 51.899 52.037 -0.006 0.000 0.763 20 A CB 0.314 19.297 19.000 -0.030 0.000 1.001 20 A HN 0.167 nan 8.150 nan 0.000 0.498 21 L N 0.771 121.993 121.223 -0.002 0.000 2.615 21 L HA 0.432 4.772 4.340 -0.000 0.000 0.155 21 L C 1.132 177.999 176.870 -0.004 0.000 1.194 21 L CA 0.486 55.326 54.840 0.000 0.000 1.826 21 L CB 0.027 42.087 42.059 0.001 0.000 2.324 21 L HN 0.826 nan 8.230 nan 0.000 0.520 22 T N -1.741 112.811 114.554 -0.004 0.000 2.886 22 T HA 0.578 4.928 4.350 -0.000 0.000 0.330 22 T C -0.948 173.748 174.700 -0.006 0.000 1.488 22 T CA -0.178 61.918 62.100 -0.006 0.000 1.054 22 T CB 1.333 70.198 68.868 -0.005 0.000 1.348 22 T HN 0.644 nan 8.240 nan 0.000 0.489 23 A N 1.849 124.665 122.820 -0.008 0.000 2.275 23 A HA 0.699 5.019 4.320 -0.000 0.000 0.282 23 A C 1.198 178.776 177.584 -0.009 0.000 1.275 23 A CA -0.024 52.008 52.037 -0.008 0.000 0.842 23 A CB 0.026 19.021 19.000 -0.009 0.000 1.280 23 A HN 0.870 nan 8.150 nan 0.000 0.508 24 V N -1.356 118.552 119.914 -0.010 0.000 3.212 24 V HA 0.114 4.234 4.120 -0.000 0.000 0.244 24 V C 0.515 176.597 176.094 -0.021 0.000 1.151 24 V CA 1.252 63.543 62.300 -0.015 0.000 1.119 24 V CB -0.617 31.200 31.823 -0.011 0.000 0.838 24 V HN 1.123 nan 8.190 nan 0.000 0.470 25 T N 0.710 115.254 114.554 -0.017 0.000 4.302 25 T HA -0.162 4.188 4.350 -0.000 0.000 0.343 25 T C 0.157 174.844 174.700 -0.022 0.000 0.755 25 T CA 0.321 62.411 62.100 -0.018 0.000 1.976 25 T CB -2.002 66.855 68.868 -0.019 0.000 1.874 25 T HN 0.754 nan 8.240 nan 0.000 0.922 26 S N -0.891 114.798 115.700 -0.018 0.000 3.760 26 S HA -0.006 4.464 4.470 -0.000 0.000 0.734 26 S C -0.214 174.366 174.600 -0.035 0.000 1.581 26 S CA -0.057 58.132 58.200 -0.019 0.000 1.575 26 S CB -0.179 63.011 63.200 -0.017 0.000 0.391 26 S HN 0.747 nan 8.310 nan 0.000 0.901 27 L N 0.857 122.060 121.223 -0.033 0.000 2.350 27 L HA 0.738 5.078 4.340 -0.000 0.000 0.260 27 L C 0.914 177.743 176.870 -0.068 0.000 1.015 27 L CA -0.606 54.195 54.840 -0.065 0.000 0.821 27 L CB 1.615 43.660 42.059 -0.023 0.000 1.370 27 L HN 1.044 nan 8.230 nan 0.000 0.416 28 S N 0.244 115.850 115.700 -0.156 0.000 2.623 28 S HA 0.780 5.250 4.470 -0.000 0.000 0.278 28 S C -0.164 174.478 174.600 0.071 0.000 1.148 28 S CA -0.644 57.502 58.200 -0.092 0.000 1.028 28 S CB 1.979 65.085 63.200 -0.157 0.000 1.145 28 S HN 0.507 nan 8.310 nan 0.000 0.523 29 V N 0.298 120.325 119.914 0.188 0.000 2.891 29 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 29 V C -1.819 174.387 176.094 0.188 0.000 1.171 29 V CA -0.795 61.669 62.300 0.273 0.000 0.943 29 V CB 1.931 33.821 31.823 0.110 0.000 1.037 29 V HN 1.012 nan 8.190 nan 0.000 0.427 30 D N 4.403 124.841 120.400 0.062 0.000 2.458 30 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 30 D C 1.267 177.538 176.300 -0.047 0.000 1.146 30 D CA 0.405 54.385 54.000 -0.033 0.000 0.877 30 D CB 1.530 42.269 40.800 -0.100 0.000 1.176 30 D HN 0.655 nan 8.370 nan 0.000 0.461 31 K N 1.719 122.096 120.400 -0.037 0.000 2.127 31 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 31 K C 1.801 178.358 176.600 -0.071 0.000 1.047 31 K CA 1.664 57.926 56.287 -0.043 0.000 0.927 31 K CB -0.348 32.132 32.500 -0.033 0.000 0.716 31 K HN 0.448 nan 8.250 nan 0.000 0.450 32 T N 1.012 115.511 114.554 -0.091 0.000 2.474 32 T HA -0.146 4.204 4.350 -0.000 0.000 0.254 32 T C 1.753 176.303 174.700 -0.249 0.000 1.191 32 T CA 1.433 63.441 62.100 -0.153 0.000 1.231 32 T CB -0.266 68.501 68.868 -0.168 0.000 0.865 32 T HN 0.160 nan 8.240 nan 0.000 0.398 33 S N -0.327 115.127 115.700 -0.409 0.000 2.206 33 S HA 0.504 4.974 4.470 -0.000 0.000 0.233 33 S C 1.345 175.836 174.600 -0.181 0.000 1.255 33 S CA 0.013 57.998 58.200 -0.359 0.000 1.010 33 S CB -0.015 62.880 63.200 -0.508 0.000 0.970 33 S HN 0.701 nan 8.310 nan 0.000 0.437 34 G N 0.490 109.210 108.800 -0.133 0.000 4.908 34 G HA2 0.317 4.277 3.960 -0.000 0.000 0.267 34 G HA3 0.317 4.277 3.960 -0.000 0.000 0.267 34 G C -0.912 173.976 174.900 -0.019 0.000 0.958 34 G CA -0.318 44.746 45.100 -0.058 0.000 0.743 34 G HN 0.430 nan 8.290 nan 0.000 0.410 35 E N 1.609 121.796 120.200 -0.021 0.000 2.200 35 E HA 0.280 4.630 4.350 -0.000 0.000 0.283 35 E C -0.219 176.463 176.600 0.137 0.000 1.015 35 E CA -0.483 55.939 56.400 0.036 0.000 0.819 35 E CB 1.195 30.906 29.700 0.019 0.000 1.081 35 E HN 0.332 nan 8.360 nan 0.000 0.397 36 K N 4.273 124.756 120.400 0.139 0.000 2.292 36 K HA 0.132 4.452 4.320 -0.000 0.000 0.290 36 K C -0.192 176.561 176.600 0.254 0.000 1.083 36 K CA -0.471 55.924 56.287 0.179 0.000 0.918 36 K CB 0.046 32.601 32.500 0.090 0.000 1.089 36 K HN 0.562 nan 8.250 nan 0.000 0.473 37 H N 2.066 121.215 119.070 0.132 0.000 2.679 37 H HA 0.326 4.882 4.556 -0.000 0.000 0.367 37 H C -0.366 175.092 175.328 0.217 0.000 1.162 37 H CA -1.405 54.801 56.048 0.264 0.000 1.181 37 H CB 0.685 30.645 29.762 0.331 0.000 1.693 37 H HN 0.388 nan 8.280 nan 0.000 0.538 38 L N 1.638 122.878 121.223 0.028 0.000 2.514 38 L HA 0.075 4.415 4.340 -0.000 0.000 0.280 38 L C 1.331 177.870 176.870 -0.552 0.000 1.223 38 L CA 0.151 54.695 54.840 -0.492 0.000 0.864 38 L CB 0.110 41.655 42.059 -0.855 0.000 1.118 38 L HN 0.483 nan 8.230 nan 0.000 0.494 39 R N 1.385 121.691 120.500 -0.324 0.000 2.590 39 R HA 0.032 4.372 4.340 -0.000 0.000 0.274 39 R C -0.019 176.320 176.300 0.064 0.000 1.061 39 R CA 0.089 56.084 56.100 -0.176 0.000 1.081 39 R CB 0.007 30.278 30.300 -0.050 0.000 0.984 39 R HN 0.658 nan 8.270 nan 0.000 0.448 40 H N -0.060 119.077 119.070 0.111 0.000 2.941 40 H HA -0.209 4.347 4.556 -0.000 0.000 0.279 40 H C -0.692 174.887 175.328 0.418 0.000 1.247 40 H CA 1.538 57.740 56.048 0.257 0.000 1.129 40 H CB -1.625 28.210 29.762 0.122 0.000 1.313 40 H HN 0.770 nan 8.280 nan 0.000 0.384 41 H N -1.910 117.433 119.070 0.455 0.000 2.918 41 H HA 0.506 5.062 4.556 -0.000 0.000 0.303 41 H C -1.045 174.445 175.328 0.270 0.000 1.380 41 H CA -1.442 54.758 56.048 0.253 0.000 1.134 41 H CB 0.517 30.372 29.762 0.155 0.000 1.842 41 H HN 0.036 nan 8.280 nan 0.000 0.533 42 I N 2.741 123.112 120.570 -0.331 0.000 2.353 42 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 42 I C 1.417 177.292 176.117 -0.404 0.000 0.992 42 I CA 0.098 61.197 61.300 -0.335 0.000 1.268 42 I CB 1.231 39.031 38.000 -0.333 0.000 1.387 42 I HN 0.873 nan 8.210 nan 0.000 0.478 43 T N 3.090 117.528 114.554 -0.193 0.000 2.667 43 T HA 0.281 4.631 4.350 -0.000 0.000 0.305 43 T C 1.205 175.858 174.700 -0.078 0.000 1.022 43 T CA 0.128 62.167 62.100 -0.102 0.000 0.995 43 T CB 0.734 69.563 68.868 -0.065 0.000 1.026 43 T HN 0.614 nan 8.240 nan 0.000 0.527 44 A N -0.156 122.658 122.820 -0.010 0.000 2.167 44 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 44 A C 1.483 179.066 177.584 -0.001 0.000 1.151 44 A CA 0.857 52.889 52.037 -0.007 0.000 0.735 44 A CB -0.570 18.443 19.000 0.021 0.000 0.802 44 A HN 0.833 nan 8.150 nan 0.000 0.467 45 D N -1.583 118.839 120.400 0.036 0.000 2.395 45 D HA 0.343 4.983 4.640 -0.000 0.000 0.213 45 D C 1.108 177.329 176.300 -0.132 0.000 1.110 45 D CA 0.962 54.990 54.000 0.046 0.000 0.835 45 D CB 0.403 41.349 40.800 0.244 0.000 0.965 45 D HN 0.436 nan 8.370 nan 0.000 0.505 46 G N 0.272 108.988 108.800 -0.141 0.000 2.137 46 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.237 46 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.237 46 G C -0.178 174.524 174.900 -0.329 0.000 1.002 46 G CA -0.221 44.733 45.100 -0.243 0.000 0.702 46 G HN 0.321 nan 8.290 nan 0.000 0.515 47 Y N -1.646 118.612 120.300 -0.069 0.000 2.432 47 Y HA 0.658 5.208 4.550 0.000 0.000 0.322 47 Y C 1.145 177.051 175.900 0.011 0.000 1.246 47 Y CA -0.202 57.874 58.100 -0.041 0.000 1.268 47 Y CB 1.288 39.706 38.460 -0.071 0.000 1.276 47 Y HN 0.110 nan 8.280 nan 0.000 0.499 48 Y N 0.155 120.483 120.300 0.045 0.000 3.309 48 Y HA 0.278 4.828 4.550 -0.000 0.000 0.164 48 Y C -0.326 175.588 175.900 0.024 0.000 0.908 48 Y CA -0.503 57.594 58.100 -0.004 0.000 1.843 48 Y CB 0.954 39.424 38.460 0.016 0.000 1.407 48 Y HN 0.486 nan 8.280 nan 0.000 0.308 49 R N 0.384 120.875 120.500 -0.015 0.000 3.101 49 R HA 0.380 4.720 4.340 -0.000 0.000 0.242 49 R C 0.139 176.425 176.300 -0.023 0.000 1.831 49 R CA 0.027 56.056 56.100 -0.118 0.000 1.321 49 R CB 0.595 30.710 30.300 -0.309 0.000 1.512 49 R HN 0.546 nan 8.270 nan 0.000 0.568 50 G N 2.011 110.822 108.800 0.019 0.000 2.168 50 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 50 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 50 G C -0.193 174.748 174.900 0.069 0.000 0.997 50 G CA 0.506 45.627 45.100 0.035 0.000 0.708 50 G HN 0.559 nan 8.290 nan 0.000 0.520 51 R N -0.468 120.097 120.500 0.109 0.000 2.621 51 R HA 0.649 4.989 4.340 -0.000 0.000 0.292 51 R C -0.558 175.820 176.300 0.130 0.000 0.969 51 R CA -0.945 55.223 56.100 0.113 0.000 0.887 51 R CB 1.817 32.197 30.300 0.132 0.000 1.180 51 R HN 0.033 nan 8.270 nan 0.000 0.450 52 K N 3.729 124.156 120.400 0.044 0.000 2.545 52 K HA 0.254 4.574 4.320 -0.000 0.000 0.252 52 K C -0.125 176.389 176.600 -0.143 0.000 0.948 52 K CA -0.268 55.944 56.287 -0.124 0.000 0.827 52 K CB 1.615 34.020 32.500 -0.158 0.000 1.128 52 K HN 0.541 nan 8.250 nan 0.000 0.429 53 V N 3.642 123.448 119.914 -0.179 0.000 5.271 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.171 53 V C 2.223 178.222 176.094 -0.158 0.000 1.167 53 V CA 0.147 62.368 62.300 -0.132 0.000 1.392 53 V CB -1.311 30.451 31.823 -0.103 0.000 2.159 53 V HN 0.754 nan 8.190 nan 0.000 0.354 54 I N 0.790 121.272 120.570 -0.146 0.000 4.313 54 I HA -0.094 4.076 4.170 -0.000 0.000 0.096 54 I C 1.723 177.764 176.117 -0.126 0.000 0.708 54 I CA 2.827 64.054 61.300 -0.122 0.000 0.961 54 I CB -1.261 36.669 38.000 -0.116 0.000 0.796 54 I HN 0.892 nan 8.210 nan 0.000 0.331 55 A N -1.597 121.145 122.820 -0.129 0.000 3.134 55 A HA 0.137 4.457 4.320 -0.000 0.000 0.200 55 A C 0.708 178.242 177.584 -0.084 0.000 1.506 55 A CA -0.381 51.591 52.037 -0.109 0.000 1.391 55 A CB -0.575 18.381 19.000 -0.072 0.000 1.156 55 A HN 0.477 nan 8.150 nan 0.000 0.432 56 K N 0.000 120.360 120.400 -0.066 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.261 56.287 -0.043 0.000 0.000 56 K CB 0.000 32.478 32.500 -0.037 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000