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 3i22_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 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N -1.108 118.805 119.914 -0.001 0.000 3.076 2 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 2 V C -0.884 175.209 176.094 -0.001 0.000 1.346 2 V CA -0.353 61.947 62.300 -0.001 0.000 1.056 2 V CB 0.939 32.762 31.823 -0.001 0.000 1.093 2 V HN 0.831 nan 8.190 nan 0.000 0.468 3 Q N 0.651 120.450 119.800 -0.001 0.000 2.239 3 Q HA 0.128 4.468 4.340 -0.000 0.000 0.286 3 Q C 0.443 176.443 176.000 -0.000 0.000 1.102 3 Q CA 0.674 56.477 55.803 -0.000 0.000 0.936 3 Q CB 0.117 28.855 28.738 0.000 0.000 1.127 3 Q HN 0.792 nan 8.270 nan 0.000 0.380 4 Q N 2.948 122.748 119.800 -0.000 0.000 2.415 4 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 4 Q C -0.871 175.129 176.000 0.000 0.000 0.946 4 Q CA 0.216 56.019 55.803 -0.000 0.000 0.951 4 Q CB 0.333 29.070 28.738 -0.000 0.000 1.026 4 Q HN 0.813 nan 8.270 nan 0.000 0.510 5 N N 0.081 118.781 118.700 0.000 0.000 2.718 5 N HA 0.054 4.794 4.740 -0.000 0.000 0.260 5 N C -1.816 173.695 175.510 0.001 0.000 1.089 5 N CA -0.485 52.566 53.050 0.001 0.000 1.021 5 N CB 1.151 39.638 38.487 0.001 0.000 1.618 5 N HN -0.035 nan 8.380 nan 0.000 0.554 6 K N 3.511 123.912 120.400 0.001 0.000 2.447 6 K HA 0.189 4.509 4.320 -0.000 0.000 0.281 6 K C -2.079 174.522 176.600 0.002 0.000 1.031 6 K CA -0.757 55.531 56.287 0.001 0.000 1.019 6 K CB 0.325 32.826 32.500 0.001 0.000 0.918 6 K HN 0.279 nan 8.250 nan 0.000 0.476 7 P HA -0.026 nan 4.420 nan 0.000 0.271 7 P C -0.267 177.035 177.300 0.003 0.000 1.238 7 P CA -0.350 62.752 63.100 0.003 0.000 0.794 7 P CB 0.518 32.219 31.700 0.003 0.000 0.959 8 T N -1.948 112.608 114.554 0.004 0.000 2.973 8 T HA 0.301 4.651 4.350 -0.000 0.000 0.308 8 T C 1.100 175.802 174.700 0.004 0.000 1.177 8 T CA -0.394 61.708 62.100 0.004 0.000 0.938 8 T CB 0.468 69.338 68.868 0.004 0.000 1.791 8 T HN 0.496 nan 8.240 nan 0.000 0.581 9 R N -0.598 119.905 120.500 0.004 0.000 2.279 9 R HA 0.330 4.670 4.340 -0.000 0.000 0.195 9 R C 2.462 178.765 176.300 0.006 0.000 0.905 9 R CA 0.510 56.613 56.100 0.005 0.000 1.044 9 R CB -0.621 29.681 30.300 0.004 0.000 1.056 9 R HN 0.480 nan 8.270 nan 0.000 0.535 10 S N 1.300 117.004 115.700 0.006 0.000 2.371 10 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 10 S C 1.872 176.477 174.600 0.009 0.000 1.029 10 S CA 1.315 59.519 58.200 0.006 0.000 0.978 10 S CB -0.011 63.193 63.200 0.006 0.000 0.833 10 S HN 0.227 nan 8.310 nan 0.000 0.466 11 K N 1.778 122.183 120.400 0.008 0.000 2.288 11 K HA 0.112 4.432 4.320 -0.000 0.000 0.201 11 K C 2.149 178.756 176.600 0.012 0.000 1.048 11 K CA 0.899 57.192 56.287 0.010 0.000 0.956 11 K CB -0.398 32.106 32.500 0.008 0.000 0.746 11 K HN 0.389 nan 8.250 nan 0.000 0.461 12 R N -0.694 119.812 120.500 0.010 0.000 2.115 12 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 12 R C 1.946 178.255 176.300 0.014 0.000 1.100 12 R CA 1.479 57.585 56.100 0.011 0.000 0.980 12 R CB -0.460 29.845 30.300 0.008 0.000 0.875 12 R HN 0.317 nan 8.270 nan 0.000 0.445 13 G N 0.992 109.800 108.800 0.013 0.000 2.414 13 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 13 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 13 G C 1.463 176.376 174.900 0.023 0.000 1.188 13 G CA 0.703 45.812 45.100 0.015 0.000 0.783 13 G HN 0.206 nan 8.290 nan 0.000 0.537 14 M N 0.055 119.670 119.600 0.024 0.000 2.082 14 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 14 M C 2.568 178.900 176.300 0.053 0.000 1.069 14 M CA 1.775 57.097 55.300 0.036 0.000 1.102 14 M CB -0.302 32.316 32.600 0.029 0.000 1.336 14 M HN 0.213 nan 8.290 nan 0.000 0.404 15 R N 0.467 120.990 120.500 0.037 0.000 2.241 15 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 15 R C 1.653 177.982 176.300 0.047 0.000 1.101 15 R CA 1.252 57.373 56.100 0.034 0.000 0.995 15 R CB 0.068 30.379 30.300 0.018 0.000 0.870 15 R HN 0.363 nan 8.270 nan 0.000 0.463 16 R N -0.508 120.021 120.500 0.048 0.000 2.308 16 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 16 R C 2.185 178.521 176.300 0.060 0.000 0.898 16 R CA 0.655 56.784 56.100 0.048 0.000 1.046 16 R CB 0.396 30.713 30.300 0.028 0.000 1.026 16 R HN 0.256 nan 8.270 nan 0.000 0.512 17 S N 0.783 116.523 115.700 0.067 0.000 2.389 17 S HA -0.259 4.211 4.470 -0.000 0.000 0.231 17 S C 1.570 176.167 174.600 -0.005 0.000 1.052 17 S CA 1.264 59.480 58.200 0.027 0.000 1.053 17 S CB -0.616 62.599 63.200 0.024 0.000 0.886 17 S HN 0.440 nan 8.310 nan 0.000 0.456 18 H N 1.142 120.211 119.070 -0.001 0.000 2.556 18 H HA 0.096 4.652 4.556 -0.000 0.000 0.268 18 H C 0.322 175.649 175.328 -0.001 0.000 0.996 18 H CA 0.941 56.988 56.048 -0.001 0.000 1.157 18 H CB -0.095 29.666 29.762 -0.002 0.000 1.355 18 H HN 0.510 nan 8.280 nan 0.000 0.597 19 D N 0.755 121.207 120.400 0.087 0.000 2.325 19 D HA 0.099 4.739 4.640 -0.000 0.000 0.234 19 D C 0.769 177.081 176.300 0.021 0.000 1.122 19 D CA -0.022 54.008 54.000 0.049 0.000 0.850 19 D CB -0.020 40.803 40.800 0.039 0.000 0.921 19 D HN 0.221 nan 8.370 nan 0.000 0.513 20 A N 0.753 123.575 122.820 0.002 0.000 2.488 20 A HA 0.230 4.550 4.320 -0.000 0.000 0.249 20 A C 0.959 178.540 177.584 -0.005 0.000 1.083 20 A CA -0.231 51.799 52.037 -0.012 0.000 0.768 20 A CB 0.366 19.344 19.000 -0.037 0.000 1.017 20 A HN 0.173 nan 8.150 nan 0.000 0.496 21 L N 1.015 122.236 121.223 -0.003 0.000 2.638 21 L HA 0.387 4.727 4.340 -0.000 0.000 0.158 21 L C 1.196 178.063 176.870 -0.004 0.000 1.081 21 L CA 0.481 55.320 54.840 -0.000 0.000 1.434 21 L CB 0.002 42.061 42.059 0.001 0.000 2.076 21 L HN 0.815 nan 8.230 nan 0.000 0.470 22 T N -1.801 112.751 114.554 -0.003 0.000 2.853 22 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 22 T C -0.816 173.880 174.700 -0.005 0.000 1.307 22 T CA -0.180 61.917 62.100 -0.005 0.000 1.019 22 T CB 1.443 70.309 68.868 -0.004 0.000 1.264 22 T HN 0.642 nan 8.240 nan 0.000 0.497 23 A N 1.559 124.374 122.820 -0.007 0.000 2.275 23 A HA 0.670 4.990 4.320 -0.000 0.000 0.282 23 A C 1.148 178.727 177.584 -0.008 0.000 1.275 23 A CA -0.042 51.991 52.037 -0.007 0.000 0.842 23 A CB -0.004 18.991 19.000 -0.008 0.000 1.280 23 A HN 0.891 nan 8.150 nan 0.000 0.508 24 V N -1.253 118.655 119.914 -0.009 0.000 3.570 24 V HA 0.105 4.225 4.120 -0.000 0.000 0.257 24 V C 0.461 176.544 176.094 -0.018 0.000 1.272 24 V CA 1.087 63.379 62.300 -0.013 0.000 1.079 24 V CB -0.668 31.149 31.823 -0.009 0.000 0.829 24 V HN 1.068 nan 8.190 nan 0.000 0.454 25 T N 1.136 115.682 114.554 -0.014 0.000 4.047 25 T HA -0.183 4.167 4.350 -0.000 0.000 0.362 25 T C 0.276 174.965 174.700 -0.019 0.000 0.757 25 T CA 0.444 62.535 62.100 -0.015 0.000 1.975 25 T CB -1.884 66.974 68.868 -0.017 0.000 1.820 25 T HN 0.749 nan 8.240 nan 0.000 0.851 26 S N -0.899 114.792 115.700 -0.014 0.000 3.722 26 S HA -0.036 4.434 4.470 -0.000 0.000 0.687 26 S C -0.125 174.459 174.600 -0.026 0.000 1.930 26 S CA 0.018 58.210 58.200 -0.013 0.000 2.028 26 S CB -0.164 63.029 63.200 -0.012 0.000 0.336 26 S HN 0.747 nan 8.310 nan 0.000 1.368 27 L N 0.610 121.821 121.223 -0.021 0.000 2.350 27 L HA 0.718 5.058 4.340 -0.000 0.000 0.260 27 L C 0.817 177.663 176.870 -0.041 0.000 1.015 27 L CA -0.584 54.230 54.840 -0.044 0.000 0.821 27 L CB 1.627 43.684 42.059 -0.002 0.000 1.370 27 L HN 1.045 nan 8.230 nan 0.000 0.416 28 S N 0.195 115.826 115.700 -0.116 0.000 2.666 28 S HA 0.772 5.242 4.470 -0.000 0.000 0.279 28 S C -0.222 174.463 174.600 0.142 0.000 1.149 28 S CA -0.653 57.514 58.200 -0.055 0.000 1.020 28 S CB 2.076 65.193 63.200 -0.138 0.000 1.127 28 S HN 0.505 nan 8.310 nan 0.000 0.537 29 V N 0.564 120.615 119.914 0.230 0.000 2.817 29 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 29 V C -1.592 174.595 176.094 0.156 0.000 1.151 29 V CA -0.762 61.692 62.300 0.257 0.000 0.929 29 V CB 1.769 33.653 31.823 0.103 0.000 1.030 29 V HN 1.055 nan 8.190 nan 0.000 0.427 30 D N 4.624 125.039 120.400 0.025 0.000 2.488 30 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 30 D C 1.278 177.547 176.300 -0.051 0.000 1.138 30 D CA 0.493 54.466 54.000 -0.045 0.000 0.873 30 D CB 1.439 42.179 40.800 -0.101 0.000 1.183 30 D HN 0.677 nan 8.370 nan 0.000 0.458 31 K N 1.659 122.035 120.400 -0.040 0.000 2.160 31 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 31 K C 1.823 178.379 176.600 -0.073 0.000 1.047 31 K CA 1.456 57.716 56.287 -0.044 0.000 0.930 31 K CB -0.302 32.178 32.500 -0.033 0.000 0.720 31 K HN 0.425 nan 8.250 nan 0.000 0.450 32 T N 1.052 115.550 114.554 -0.094 0.000 2.502 32 T HA -0.146 4.204 4.350 -0.000 0.000 0.258 32 T C 1.750 176.294 174.700 -0.260 0.000 1.146 32 T CA 1.510 63.514 62.100 -0.159 0.000 1.208 32 T CB -0.248 68.511 68.868 -0.181 0.000 0.864 32 T HN 0.172 nan 8.240 nan 0.000 0.402 33 S N -0.229 115.218 115.700 -0.422 0.000 2.140 33 S HA 0.497 4.967 4.470 -0.000 0.000 0.218 33 S C 1.382 175.869 174.600 -0.188 0.000 1.282 33 S CA 0.049 58.027 58.200 -0.371 0.000 1.050 33 S CB -0.161 62.725 63.200 -0.523 0.000 0.907 33 S HN 0.706 nan 8.310 nan 0.000 0.420 34 G N 0.491 109.207 108.800 -0.140 0.000 5.129 34 G HA2 0.309 4.269 3.960 -0.000 0.000 0.253 34 G HA3 0.309 4.269 3.960 -0.000 0.000 0.253 34 G C -0.920 173.964 174.900 -0.027 0.000 0.912 34 G CA -0.343 44.718 45.100 -0.065 0.000 0.729 34 G HN 0.410 nan 8.290 nan 0.000 0.373 35 E N 1.564 121.745 120.200 -0.031 0.000 2.259 35 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 35 E C -0.185 176.483 176.600 0.113 0.000 1.027 35 E CA -0.504 55.910 56.400 0.024 0.000 0.838 35 E CB 1.181 30.887 29.700 0.010 0.000 1.066 35 E HN 0.361 nan 8.360 nan 0.000 0.401 36 K N 3.947 124.425 120.400 0.130 0.000 2.292 36 K HA 0.145 4.465 4.320 -0.000 0.000 0.290 36 K C -0.300 176.453 176.600 0.255 0.000 1.083 36 K CA -0.557 55.837 56.287 0.178 0.000 0.918 36 K CB 0.097 32.654 32.500 0.094 0.000 1.089 36 K HN 0.559 nan 8.250 nan 0.000 0.473 37 H N 2.286 121.433 119.070 0.128 0.000 2.569 37 H HA 0.307 4.863 4.556 -0.000 0.000 0.357 37 H C -0.299 175.151 175.328 0.204 0.000 1.153 37 H CA -1.412 54.787 56.048 0.252 0.000 1.193 37 H CB 0.698 30.656 29.762 0.327 0.000 1.602 37 H HN 0.419 nan 8.280 nan 0.000 0.523 38 L N 1.815 123.037 121.223 -0.001 0.000 2.573 38 L HA -0.009 4.331 4.340 -0.000 0.000 0.290 38 L C 1.329 177.886 176.870 -0.520 0.000 1.247 38 L CA 0.411 54.991 54.840 -0.434 0.000 0.876 38 L CB 0.079 41.680 42.059 -0.764 0.000 1.123 38 L HN 0.494 nan 8.230 nan 0.000 0.505 39 R N 1.445 121.751 120.500 -0.322 0.000 2.491 39 R HA 0.083 4.423 4.340 -0.000 0.000 0.283 39 R C -0.021 176.290 176.300 0.018 0.000 1.072 39 R CA -0.003 55.973 56.100 -0.207 0.000 1.048 39 R CB 0.056 30.303 30.300 -0.088 0.000 0.983 39 R HN 0.672 nan 8.270 nan 0.000 0.450 40 H N -0.207 118.908 119.070 0.076 0.000 2.976 40 H HA -0.198 4.358 4.556 -0.000 0.000 0.273 40 H C -0.684 174.860 175.328 0.360 0.000 1.259 40 H CA 1.461 57.638 56.048 0.214 0.000 1.122 40 H CB -1.632 28.187 29.762 0.095 0.000 1.298 40 H HN 0.796 nan 8.280 nan 0.000 0.379 41 H N -1.916 117.388 119.070 0.390 0.000 2.905 41 H HA 0.514 5.070 4.556 -0.000 0.000 0.280 41 H C -1.032 174.442 175.328 0.243 0.000 1.445 41 H CA -1.398 54.782 56.048 0.221 0.000 1.165 41 H CB 0.474 30.316 29.762 0.133 0.000 1.857 41 H HN 0.029 nan 8.280 nan 0.000 0.567 42 I N 2.706 123.072 120.570 -0.340 0.000 2.353 42 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 42 I C 1.373 177.227 176.117 -0.437 0.000 0.992 42 I CA 0.095 61.184 61.300 -0.353 0.000 1.268 42 I CB 1.205 39.003 38.000 -0.338 0.000 1.387 42 I HN 0.870 nan 8.210 nan 0.000 0.478 43 T N 3.061 117.497 114.554 -0.196 0.000 2.667 43 T HA 0.289 4.639 4.350 -0.000 0.000 0.305 43 T C 1.244 175.893 174.700 -0.085 0.000 1.022 43 T CA 0.120 62.156 62.100 -0.107 0.000 0.995 43 T CB 0.759 69.586 68.868 -0.068 0.000 1.026 43 T HN 0.614 nan 8.240 nan 0.000 0.527 44 A N 0.017 122.827 122.820 -0.015 0.000 2.119 44 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 44 A C 1.587 179.168 177.584 -0.005 0.000 1.153 44 A CA 1.050 53.080 52.037 -0.010 0.000 0.692 44 A CB -0.611 18.401 19.000 0.020 0.000 0.799 44 A HN 0.840 nan 8.150 nan 0.000 0.458 45 D N -1.718 118.702 120.400 0.033 0.000 2.363 45 D HA 0.345 4.985 4.640 -0.000 0.000 0.214 45 D C 1.172 177.399 176.300 -0.121 0.000 1.093 45 D CA 1.004 55.031 54.000 0.045 0.000 0.837 45 D CB 0.403 41.338 40.800 0.225 0.000 0.948 45 D HN 0.466 nan 8.370 nan 0.000 0.507 46 G N -0.066 108.650 108.800 -0.139 0.000 2.141 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 46 G C -0.069 174.644 174.900 -0.313 0.000 0.982 46 G CA -0.294 44.658 45.100 -0.247 0.000 0.662 46 G HN 0.320 nan 8.290 nan 0.000 0.527 47 Y N -1.423 118.837 120.300 -0.067 0.000 2.374 47 Y HA 0.645 5.195 4.550 0.000 0.000 0.322 47 Y C 1.177 177.085 175.900 0.014 0.000 1.275 47 Y CA 0.093 58.170 58.100 -0.039 0.000 1.307 47 Y CB 1.112 39.529 38.460 -0.071 0.000 1.282 47 Y HN 0.118 nan 8.280 nan 0.000 0.509 48 Y N 0.043 120.372 120.300 0.048 0.000 3.211 48 Y HA 0.267 4.817 4.550 -0.000 0.000 0.149 48 Y C -0.365 175.553 175.900 0.030 0.000 0.903 48 Y CA -0.536 57.566 58.100 0.002 0.000 1.888 48 Y CB 0.909 39.382 38.460 0.022 0.000 1.355 48 Y HN 0.481 nan 8.280 nan 0.000 0.280 49 R N 0.492 120.981 120.500 -0.018 0.000 3.101 49 R HA 0.391 4.731 4.340 -0.000 0.000 0.242 49 R C 0.143 176.430 176.300 -0.022 0.000 1.831 49 R CA 0.000 56.030 56.100 -0.117 0.000 1.321 49 R CB 0.624 30.739 30.300 -0.309 0.000 1.512 49 R HN 0.567 nan 8.270 nan 0.000 0.568 50 G N 2.073 110.885 108.800 0.019 0.000 2.187 50 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 50 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 50 G C -0.222 174.719 174.900 0.068 0.000 1.000 50 G CA 0.527 45.648 45.100 0.036 0.000 0.718 50 G HN 0.567 nan 8.290 nan 0.000 0.519 51 R N -0.520 120.046 120.500 0.109 0.000 2.575 51 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 51 R C -0.593 175.780 176.300 0.121 0.000 0.983 51 R CA -0.950 55.217 56.100 0.110 0.000 0.887 51 R CB 1.829 32.206 30.300 0.129 0.000 1.184 51 R HN 0.036 nan 8.270 nan 0.000 0.445 52 K N 3.892 124.314 120.400 0.037 0.000 2.502 52 K HA 0.260 4.580 4.320 -0.000 0.000 0.254 52 K C -0.040 176.475 176.600 -0.141 0.000 0.947 52 K CA -0.266 55.943 56.287 -0.130 0.000 0.834 52 K CB 1.578 33.980 32.500 -0.163 0.000 1.112 52 K HN 0.541 nan 8.250 nan 0.000 0.427 53 V N 3.622 123.430 119.914 -0.176 0.000 5.271 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.171 53 V C 2.201 178.203 176.094 -0.153 0.000 1.167 53 V CA 0.120 62.343 62.300 -0.129 0.000 1.392 53 V CB -1.276 30.486 31.823 -0.101 0.000 2.159 53 V HN 0.756 nan 8.190 nan 0.000 0.354 54 I N 0.734 121.219 120.570 -0.141 0.000 4.509 54 I HA -0.089 4.081 4.170 -0.000 0.000 0.077 54 I C 1.700 177.743 176.117 -0.124 0.000 0.683 54 I CA 2.763 63.992 61.300 -0.120 0.000 0.952 54 I CB -1.288 36.645 38.000 -0.113 0.000 0.810 54 I HN 0.913 nan 8.210 nan 0.000 0.345 55 A N -1.628 121.116 122.820 -0.126 0.000 3.134 55 A HA 0.140 4.460 4.320 -0.000 0.000 0.200 55 A C 0.706 178.241 177.584 -0.082 0.000 1.506 55 A CA -0.379 51.595 52.037 -0.106 0.000 1.391 55 A CB -0.583 18.375 19.000 -0.070 0.000 1.156 55 A HN 0.483 nan 8.150 nan 0.000 0.432 56 K N 0.000 120.361 120.400 -0.064 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.262 56.287 -0.042 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