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 1vs6_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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 V N 1.340 121.253 119.914 -0.003 0.000 3.625 2 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 2 V C -0.357 175.736 176.094 -0.003 0.000 1.112 2 V CA 1.223 63.522 62.300 -0.002 0.000 1.173 2 V CB 1.177 32.999 31.823 -0.002 0.000 1.096 2 V HN 0.771 nan 8.190 nan 0.000 0.486 3 Q N 4.017 123.815 119.800 -0.002 0.000 2.567 3 Q HA 0.369 4.709 4.340 -0.000 0.000 0.233 3 Q C -0.796 175.202 176.000 -0.002 0.000 0.833 3 Q CA -0.527 55.275 55.803 -0.002 0.000 0.844 3 Q CB 0.998 29.735 28.738 -0.002 0.000 1.423 3 Q HN 0.829 nan 8.270 nan 0.000 0.442 4 Q N 1.484 121.282 119.800 -0.002 0.000 2.552 4 Q HA 0.191 4.531 4.340 -0.000 0.000 0.191 4 Q C 0.218 176.217 176.000 -0.001 0.000 1.171 4 Q CA -0.457 55.345 55.803 -0.002 0.000 1.183 4 Q CB 0.079 28.816 28.738 -0.002 0.000 2.088 4 Q HN 0.568 nan 8.270 nan 0.000 0.621 5 N N 1.987 120.686 118.700 -0.001 0.000 2.098 5 N HA -0.103 4.637 4.740 -0.000 0.000 0.268 5 N C -0.542 174.967 175.510 -0.001 0.000 1.238 5 N CA 0.988 54.038 53.050 -0.001 0.000 0.822 5 N CB 0.233 38.720 38.487 -0.001 0.000 1.063 5 N HN 0.250 nan 8.380 nan 0.000 0.471 6 K N 2.331 122.731 120.400 -0.001 0.000 2.507 6 K HA 0.282 4.602 4.320 -0.000 0.000 0.253 6 K C -2.189 174.411 176.600 -0.000 0.000 0.969 6 K CA -1.394 54.892 56.287 -0.001 0.000 0.908 6 K CB 1.659 34.159 32.500 -0.001 0.000 1.127 6 K HN 0.305 nan 8.250 nan 0.000 0.437 7 P HA 0.020 nan 4.420 nan 0.000 0.237 7 P C 1.008 178.309 177.300 0.001 0.000 1.723 7 P CA 0.029 63.129 63.100 0.001 0.000 0.882 7 P CB 0.290 31.990 31.700 0.001 0.000 1.810 8 T N 0.269 114.824 114.554 0.001 0.000 2.481 8 T HA -0.228 4.122 4.350 -0.000 0.000 0.252 8 T C 1.149 175.851 174.700 0.003 0.000 1.242 8 T CA 1.219 63.320 62.100 0.002 0.000 1.170 8 T CB -0.391 68.478 68.868 0.001 0.000 0.860 8 T HN 0.108 nan 8.240 nan 0.000 0.422 9 R N 1.408 121.910 120.500 0.002 0.000 2.619 9 R HA 0.104 4.444 4.340 -0.000 0.000 0.268 9 R C 1.422 177.724 176.300 0.004 0.000 0.990 9 R CA 0.931 57.033 56.100 0.003 0.000 1.092 9 R CB -0.385 29.916 30.300 0.002 0.000 0.935 9 R HN 0.757 nan 8.270 nan 0.000 0.415 10 S N 0.684 116.386 115.700 0.004 0.000 3.844 10 S HA -0.302 4.168 4.470 -0.000 0.000 0.256 10 S C 0.598 175.202 174.600 0.007 0.000 1.740 10 S CA 2.203 60.406 58.200 0.006 0.000 3.913 10 S CB -0.947 62.256 63.200 0.005 0.000 0.658 10 S HN 0.737 nan 8.310 nan 0.000 0.463 11 K N 2.249 122.653 120.400 0.006 0.000 2.339 11 K HA 0.287 4.607 4.320 -0.000 0.000 0.260 11 K C 1.313 177.917 176.600 0.007 0.000 0.989 11 K CA 1.151 57.442 56.287 0.006 0.000 0.888 11 K CB 0.074 32.576 32.500 0.003 0.000 0.983 11 K HN 0.556 nan 8.250 nan 0.000 0.515 12 R N 0.405 120.910 120.500 0.008 0.000 3.594 12 R HA -0.197 4.143 4.340 -0.000 0.000 0.317 12 R C 1.396 177.706 176.300 0.016 0.000 0.681 12 R CA 2.356 58.462 56.100 0.009 0.000 1.656 12 R CB -2.185 28.118 30.300 0.006 0.000 1.720 12 R HN 0.890 nan 8.270 nan 0.000 0.480 13 G N 0.238 109.047 108.800 0.015 0.000 2.498 13 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 13 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 13 G C 1.542 176.458 174.900 0.026 0.000 1.119 13 G CA 1.080 46.191 45.100 0.017 0.000 0.766 13 G HN 0.403 nan 8.290 nan 0.000 0.552 14 M N -0.950 118.668 119.600 0.030 0.000 2.357 14 M HA 0.234 4.714 4.480 -0.000 0.000 0.266 14 M C 2.465 178.810 176.300 0.074 0.000 1.095 14 M CA 0.497 55.825 55.300 0.046 0.000 1.156 14 M CB -0.000 32.622 32.600 0.037 0.000 1.365 14 M HN 0.043 nan 8.290 nan 0.000 0.447 15 R N 0.300 120.830 120.500 0.049 0.000 2.115 15 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 15 R C 2.265 178.613 176.300 0.080 0.000 1.111 15 R CA 0.991 57.118 56.100 0.046 0.000 0.976 15 R CB -0.153 30.152 30.300 0.007 0.000 0.870 15 R HN 0.198 nan 8.270 nan 0.000 0.445 16 R N 0.552 121.088 120.500 0.059 0.000 2.193 16 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 16 R C 1.536 177.875 176.300 0.065 0.000 1.110 16 R CA 1.308 57.439 56.100 0.051 0.000 0.988 16 R CB -0.186 30.132 30.300 0.030 0.000 0.871 16 R HN 0.165 nan 8.270 nan 0.000 0.458 17 S N 0.332 116.085 115.700 0.088 0.000 2.359 17 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 17 S C 1.287 175.894 174.600 0.011 0.000 1.039 17 S CA 1.625 59.853 58.200 0.046 0.000 1.042 17 S CB -0.413 62.821 63.200 0.058 0.000 0.915 17 S HN 0.582 nan 8.310 nan 0.000 0.439 18 H N 0.988 120.057 119.070 -0.001 0.000 2.553 18 H HA 0.154 4.710 4.556 -0.000 0.000 0.269 18 H C 0.719 176.046 175.328 -0.002 0.000 1.011 18 H CA 0.521 56.569 56.048 -0.001 0.000 1.150 18 H CB -0.084 29.677 29.762 -0.001 0.000 1.339 18 H HN 0.319 nan 8.280 nan 0.000 0.604 19 D N -0.288 120.168 120.400 0.093 0.000 2.407 19 D HA 0.163 4.803 4.640 -0.000 0.000 0.208 19 D C 0.995 177.310 176.300 0.025 0.000 1.083 19 D CA 0.086 54.118 54.000 0.053 0.000 0.844 19 D CB 0.263 41.090 40.800 0.044 0.000 0.967 19 D HN 0.303 nan 8.370 nan 0.000 0.506 20 A N 0.903 123.730 122.820 0.011 0.000 2.466 20 A HA 0.284 4.604 4.320 -0.000 0.000 0.238 20 A C 0.458 178.041 177.584 -0.002 0.000 1.074 20 A CA 0.022 52.058 52.037 -0.002 0.000 0.774 20 A CB 0.318 19.309 19.000 -0.015 0.000 1.015 20 A HN 0.151 nan 8.150 nan 0.000 0.498 21 L N 0.272 121.493 121.223 -0.004 0.000 2.469 21 L HA 0.557 4.897 4.340 -0.000 0.000 0.253 21 L C 1.021 177.886 176.870 -0.008 0.000 1.143 21 L CA -0.153 54.685 54.840 -0.004 0.000 0.804 21 L CB 1.460 43.517 42.059 -0.003 0.000 1.214 21 L HN 0.932 nan 8.230 nan 0.000 0.476 22 T N -1.560 112.989 114.554 -0.007 0.000 2.907 22 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 22 T C -0.578 174.117 174.700 -0.010 0.000 1.043 22 T CA -0.834 61.261 62.100 -0.009 0.000 1.003 22 T CB 1.812 70.675 68.868 -0.008 0.000 1.084 22 T HN 0.655 nan 8.240 nan 0.000 0.483 23 A N 1.613 124.426 122.820 -0.011 0.000 2.282 23 A HA 0.826 5.146 4.320 -0.000 0.000 0.319 23 A C 0.703 178.281 177.584 -0.011 0.000 1.121 23 A CA -0.538 51.492 52.037 -0.012 0.000 0.836 23 A CB 0.539 19.531 19.000 -0.012 0.000 1.146 23 A HN 1.559 nan 8.150 nan 0.000 0.494 24 V N -1.122 118.784 119.914 -0.012 0.000 3.561 24 V HA 0.932 5.052 4.120 -0.000 0.000 0.290 24 V C -0.031 176.058 176.094 -0.008 0.000 1.052 24 V CA 0.090 62.385 62.300 -0.010 0.000 0.973 24 V CB 1.094 32.909 31.823 -0.013 0.000 1.243 24 V HN 1.354 nan 8.190 nan 0.000 0.432 25 T N -1.335 113.217 114.554 -0.004 0.000 4.209 25 T HA 0.499 4.849 4.350 -0.000 0.000 0.319 25 T C -0.649 174.053 174.700 0.004 0.000 0.730 25 T CA 0.116 62.215 62.100 -0.003 0.000 0.949 25 T CB -0.126 68.741 68.868 -0.002 0.000 1.110 25 T HN 1.269 nan 8.240 nan 0.000 0.470 26 S N 1.974 117.677 115.700 0.004 0.000 2.661 26 S HA 0.893 5.363 4.470 -0.000 0.000 0.285 26 S C -0.694 173.909 174.600 0.005 0.000 1.138 26 S CA -0.768 57.440 58.200 0.013 0.000 0.855 26 S CB 1.403 64.619 63.200 0.028 0.000 1.136 26 S HN 0.582 nan 8.310 nan 0.000 0.484 27 L N 1.669 122.895 121.223 0.005 0.000 2.642 27 L HA 0.506 4.846 4.340 -0.000 0.000 0.229 27 L C 1.584 178.437 176.870 -0.028 0.000 1.179 27 L CA 0.547 55.380 54.840 -0.012 0.000 0.834 27 L CB 1.033 43.083 42.059 -0.016 0.000 1.515 27 L HN 0.913 nan 8.230 nan 0.000 0.512 28 S N -1.726 113.940 115.700 -0.057 0.000 2.524 28 S HA 0.313 4.783 4.470 -0.000 0.000 0.222 28 S C 0.360 174.848 174.600 -0.186 0.000 1.040 28 S CA 0.269 58.416 58.200 -0.087 0.000 0.915 28 S CB 0.433 63.594 63.200 -0.066 0.000 0.831 28 S HN 0.389 nan 8.310 nan 0.000 0.492 29 V N 2.522 122.323 119.914 -0.188 0.000 3.609 29 V HA -0.258 3.862 4.120 -0.000 0.000 0.516 29 V C 1.045 176.991 176.094 -0.248 0.000 0.682 29 V CA 0.633 62.752 62.300 -0.301 0.000 2.071 29 V CB -0.722 30.660 31.823 -0.735 0.000 2.489 29 V HN 0.763 nan 8.190 nan 0.000 0.512 30 D N 1.536 121.803 120.400 -0.222 0.000 2.081 30 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 30 D C 1.547 177.790 176.300 -0.094 0.000 0.986 30 D CA 2.001 55.933 54.000 -0.114 0.000 0.837 30 D CB -0.022 40.742 40.800 -0.060 0.000 0.985 30 D HN 0.649 nan 8.370 nan 0.000 0.448 31 K N 0.288 120.646 120.400 -0.069 0.000 1.977 31 K HA -0.044 4.276 4.320 -0.000 0.000 0.218 31 K C 1.043 177.628 176.600 -0.026 0.000 1.051 31 K CA 1.208 57.507 56.287 0.021 0.000 0.953 31 K CB -0.779 31.841 32.500 0.200 0.000 0.727 31 K HN 0.088 nan 8.250 nan 0.000 0.445 32 T N 1.116 115.605 114.554 -0.108 0.000 2.738 32 T HA 0.085 4.435 4.350 -0.000 0.000 0.293 32 T C -0.088 174.559 174.700 -0.088 0.000 0.913 32 T CA -0.035 62.016 62.100 -0.082 0.000 1.103 32 T CB 0.485 69.287 68.868 -0.110 0.000 0.880 32 T HN 0.074 nan 8.240 nan 0.000 0.526 33 S N 3.484 119.157 115.700 -0.044 0.000 2.815 33 S HA 0.378 4.848 4.470 -0.000 0.000 0.254 33 S C 1.392 175.975 174.600 -0.029 0.000 1.197 33 S CA -0.187 57.989 58.200 -0.039 0.000 1.216 33 S CB 0.065 63.251 63.200 -0.023 0.000 0.871 33 S HN 0.971 nan 8.310 nan 0.000 0.473 34 G N 0.925 109.705 108.800 -0.033 0.000 4.262 34 G HA2 0.018 3.978 3.960 -0.000 0.000 0.140 34 G HA3 0.018 3.978 3.960 -0.000 0.000 0.140 34 G C 0.572 175.466 174.900 -0.009 0.000 1.200 34 G CA -0.040 45.049 45.100 -0.018 0.000 1.048 34 G HN 0.346 nan 8.290 nan 0.000 0.358 35 E N 0.769 120.976 120.200 0.012 0.000 2.148 35 E HA -0.176 4.174 4.350 -0.000 0.000 0.259 35 E C 1.351 177.998 176.600 0.077 0.000 0.874 35 E CA 1.771 58.212 56.400 0.068 0.000 1.367 35 E CB -0.193 29.586 29.700 0.130 0.000 0.891 35 E HN 0.283 nan 8.360 nan 0.000 0.598 36 K N -1.441 119.009 120.400 0.085 0.000 3.596 36 K HA -0.347 3.973 4.320 -0.000 0.000 0.295 36 K C 0.364 177.102 176.600 0.231 0.000 1.230 36 K CA 1.789 58.098 56.287 0.037 0.000 1.029 36 K CB -1.157 31.302 32.500 -0.068 0.000 1.303 36 K HN 0.659 nan 8.250 nan 0.000 0.442 37 H N -1.918 117.177 119.070 0.041 0.000 1.452 37 H HA -0.223 4.333 4.556 -0.000 0.000 0.090 37 H C -0.271 175.086 175.328 0.048 0.000 0.692 37 H CA 1.660 57.742 56.048 0.057 0.000 1.901 37 H CB -0.996 28.824 29.762 0.097 0.000 2.257 37 H HN 0.238 nan 8.280 nan 0.000 0.961 38 L N 1.635 122.995 121.223 0.228 0.000 2.343 38 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 38 L C 0.821 177.772 176.870 0.135 0.000 0.996 38 L CA 0.181 55.095 54.840 0.124 0.000 0.831 38 L CB 0.950 43.056 42.059 0.078 0.000 1.232 38 L HN 0.566 nan 8.230 nan 0.000 0.413 39 R N 2.440 123.006 120.500 0.110 0.000 3.591 39 R HA -0.284 4.056 4.340 -0.000 0.000 0.268 39 R C 0.169 176.576 176.300 0.178 0.000 1.102 39 R CA 1.649 57.816 56.100 0.111 0.000 0.732 39 R CB -1.330 29.011 30.300 0.070 0.000 1.117 39 R HN 0.988 nan 8.270 nan 0.000 0.472 40 H N -2.704 116.415 119.070 0.082 0.000 3.451 40 H HA 0.085 4.641 4.556 -0.000 0.000 0.250 40 H C 1.336 176.786 175.328 0.203 0.000 1.398 40 H CA 0.870 56.974 56.048 0.093 0.000 1.896 40 H CB 0.620 30.406 29.762 0.041 0.000 1.575 40 H HN 0.401 nan 8.280 nan 0.000 0.539 41 H N -1.017 117.892 119.070 -0.268 0.000 1.795 41 H HA 0.268 4.824 4.556 -0.000 0.000 0.115 41 H C -0.800 174.283 175.328 -0.408 0.000 1.163 41 H CA 0.516 56.359 56.048 -0.341 0.000 0.434 41 H CB 0.468 29.989 29.762 -0.401 0.000 0.319 41 H HN 0.330 nan 8.280 nan 0.000 0.209 42 I N -0.501 119.813 120.570 -0.426 0.000 2.608 42 I HA 0.182 4.352 4.170 -0.000 0.000 0.303 42 I C -0.600 175.415 176.117 -0.170 0.000 1.865 42 I CA 0.396 61.551 61.300 -0.241 0.000 0.936 42 I CB 1.769 39.622 38.000 -0.244 0.000 1.476 42 I HN 0.267 nan 8.210 nan 0.000 0.610 43 T N 2.651 117.179 114.554 -0.044 0.000 2.999 43 T HA 0.274 4.624 4.350 -0.000 0.000 0.247 43 T C 1.502 176.248 174.700 0.075 0.000 1.012 43 T CA 1.196 63.300 62.100 0.008 0.000 1.048 43 T CB 0.062 68.893 68.868 -0.062 0.000 1.020 43 T HN 0.760 nan 8.240 nan 0.000 0.478 44 A N 1.773 124.650 122.820 0.094 0.000 1.893 44 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 44 A C 1.702 179.370 177.584 0.140 0.000 1.309 44 A CA 2.862 54.970 52.037 0.117 0.000 0.681 44 A CB -0.908 18.173 19.000 0.135 0.000 0.842 44 A HN 0.613 nan 8.150 nan 0.000 0.468 45 D N -2.332 118.215 120.400 0.244 0.000 2.433 45 D HA 0.400 5.040 4.640 -0.000 0.000 0.211 45 D C 0.764 177.240 176.300 0.293 0.000 1.114 45 D CA 0.914 55.046 54.000 0.221 0.000 0.837 45 D CB 0.298 41.156 40.800 0.096 0.000 0.984 45 D HN 0.807 nan 8.370 nan 0.000 0.505 46 G N 1.809 110.774 108.800 0.275 0.000 2.392 46 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.256 46 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.256 46 G C -0.493 174.562 174.900 0.258 0.000 0.920 46 G CA 0.740 45.960 45.100 0.200 0.000 1.316 46 G HN 0.386 nan 8.290 nan 0.000 0.416 47 Y N -1.843 118.433 120.300 -0.041 0.000 2.662 47 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 47 Y C 0.087 175.817 175.900 -0.283 0.000 1.185 47 Y CA -1.963 56.081 58.100 -0.092 0.000 1.074 47 Y CB 0.422 38.828 38.460 -0.090 0.000 1.330 47 Y HN 0.301 nan 8.280 nan 0.000 0.458 48 Y N 1.708 121.715 120.300 -0.488 0.000 2.481 48 Y HA 0.442 4.992 4.550 -0.000 0.000 0.258 48 Y C 1.745 177.151 175.900 -0.825 0.000 1.103 48 Y CA 1.215 58.734 58.100 -0.968 0.000 1.287 48 Y CB 0.497 38.717 38.460 -0.399 0.000 1.108 48 Y HN 0.845 nan 8.280 nan 0.000 0.529 49 R N -1.682 118.723 120.500 -0.159 0.000 2.068 49 R HA 0.167 4.507 4.340 -0.000 0.000 0.115 49 R C 0.321 176.694 176.300 0.121 0.000 0.829 49 R CA 0.793 56.899 56.100 0.010 0.000 2.308 49 R CB -0.076 30.188 30.300 -0.061 0.000 1.371 49 R HN 0.354 nan 8.270 nan 0.000 0.490 50 G N 0.456 109.330 108.800 0.124 0.000 2.933 50 G HA2 0.321 4.281 3.960 -0.000 0.000 0.203 50 G HA3 0.321 4.281 3.960 -0.000 0.000 0.203 50 G C -1.361 173.548 174.900 0.015 0.000 1.170 50 G CA -0.770 44.339 45.100 0.013 0.000 0.880 50 G HN -0.016 nan 8.290 nan 0.000 0.573 51 R N 0.844 121.345 120.500 0.001 0.000 2.474 51 R HA 0.498 4.838 4.340 -0.000 0.000 0.339 51 R C -0.717 175.609 176.300 0.044 0.000 1.033 51 R CA 0.414 56.519 56.100 0.007 0.000 0.997 51 R CB -0.214 30.086 30.300 -0.000 0.000 0.963 51 R HN 0.235 nan 8.270 nan 0.000 0.438 52 K N 1.385 121.827 120.400 0.070 0.000 2.525 52 K HA 0.411 4.731 4.320 -0.000 0.000 0.254 52 K C -0.242 176.413 176.600 0.092 0.000 0.934 52 K CA -0.558 55.784 56.287 0.093 0.000 0.802 52 K CB 1.490 34.072 32.500 0.137 0.000 1.295 52 K HN 0.158 nan 8.250 nan 0.000 0.433 53 V N 0.940 120.897 119.914 0.073 0.000 0.690 53 V HA -0.373 3.747 4.120 -0.000 0.000 0.092 53 V C 0.359 176.481 176.094 0.046 0.000 0.791 53 V CA 1.710 64.048 62.300 0.064 0.000 3.101 53 V CB -1.253 30.624 31.823 0.089 0.000 0.196 53 V HN 0.833 nan 8.190 nan 0.000 0.102 54 I N -0.653 119.945 120.570 0.046 0.000 2.537 54 I HA 0.853 5.023 4.170 -0.000 0.000 0.276 54 I C -0.152 175.966 176.117 0.002 0.000 1.063 54 I CA 0.043 61.355 61.300 0.020 0.000 1.144 54 I CB 1.160 39.170 38.000 0.016 0.000 1.252 54 I HN 0.787 nan 8.210 nan 0.000 0.480 55 A N 6.020 128.820 122.820 -0.034 0.000 3.791 55 A HA 0.682 5.002 4.320 -0.000 0.000 0.159 55 A C 0.228 177.740 177.584 -0.119 0.000 1.359 55 A CA -0.684 51.279 52.037 -0.123 0.000 0.899 55 A CB 0.686 19.540 19.000 -0.243 0.000 1.642 55 A HN 0.636 nan 8.150 nan 0.000 0.612 56 K N 0.000 120.299 120.400 -0.169 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.217 56.287 -0.117 0.000 0.000 56 K CB 0.000 32.420 32.500 -0.134 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000