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 3i1p_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 -1.116 118.797 119.914 -0.002 0.000 3.105 2 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 2 V C -0.678 175.415 176.094 -0.001 0.000 1.287 2 V CA -0.406 61.893 62.300 -0.002 0.000 1.066 2 V CB 0.896 32.718 31.823 -0.001 0.000 1.105 2 V HN 0.871 nan 8.190 nan 0.000 0.462 3 Q N 0.607 120.406 119.800 -0.001 0.000 2.239 3 Q HA 0.136 4.476 4.340 -0.000 0.000 0.286 3 Q C 0.378 176.378 176.000 -0.001 0.000 1.102 3 Q CA 0.597 56.399 55.803 -0.001 0.000 0.936 3 Q CB 0.219 28.956 28.738 -0.001 0.000 1.127 3 Q HN 0.809 nan 8.270 nan 0.000 0.380 4 Q N 3.010 122.809 119.800 -0.001 0.000 2.280 4 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 4 Q C -0.953 175.047 176.000 -0.000 0.000 0.903 4 Q CA 0.128 55.931 55.803 -0.001 0.000 0.948 4 Q CB 0.352 29.089 28.738 -0.001 0.000 1.058 4 Q HN 0.826 nan 8.270 nan 0.000 0.493 5 N N 0.138 118.838 118.700 -0.000 0.000 2.666 5 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 5 N C -1.843 173.667 175.510 0.000 0.000 1.077 5 N CA -0.528 52.522 53.050 -0.000 0.000 1.026 5 N CB 1.339 39.826 38.487 -0.000 0.000 1.653 5 N HN -0.014 nan 8.380 nan 0.000 0.533 6 K N 3.457 123.857 120.400 0.000 0.000 2.447 6 K HA 0.240 4.560 4.320 -0.000 0.000 0.281 6 K C -2.106 174.495 176.600 0.001 0.000 1.031 6 K CA -0.826 55.462 56.287 0.001 0.000 1.019 6 K CB 0.353 32.853 32.500 0.001 0.000 0.918 6 K HN 0.277 nan 8.250 nan 0.000 0.476 7 P HA -0.031 nan 4.420 nan 0.000 0.271 7 P C -0.374 176.927 177.300 0.002 0.000 1.238 7 P CA -0.324 62.777 63.100 0.001 0.000 0.794 7 P CB 0.502 32.203 31.700 0.001 0.000 0.959 8 T N -2.248 112.308 114.554 0.003 0.000 2.920 8 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 8 T C 1.032 175.734 174.700 0.004 0.000 1.093 8 T CA -0.504 61.597 62.100 0.003 0.000 0.944 8 T CB 0.701 69.571 68.868 0.004 0.000 1.605 8 T HN 0.500 nan 8.240 nan 0.000 0.590 9 R N -0.583 119.920 120.500 0.004 0.000 2.279 9 R HA 0.327 4.667 4.340 -0.000 0.000 0.195 9 R C 2.369 178.672 176.300 0.006 0.000 0.905 9 R CA 0.491 56.594 56.100 0.005 0.000 1.044 9 R CB -0.552 29.751 30.300 0.004 0.000 1.056 9 R HN 0.484 nan 8.270 nan 0.000 0.535 10 S N 1.228 116.931 115.700 0.006 0.000 2.357 10 S HA -0.094 4.376 4.470 -0.000 0.000 0.221 10 S C 1.891 176.496 174.600 0.009 0.000 1.031 10 S CA 1.278 59.482 58.200 0.007 0.000 0.982 10 S CB -0.009 63.195 63.200 0.006 0.000 0.853 10 S HN 0.233 nan 8.310 nan 0.000 0.458 11 K N 1.973 122.378 120.400 0.008 0.000 2.148 11 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 11 K C 2.247 178.853 176.600 0.010 0.000 1.050 11 K CA 1.223 57.515 56.287 0.009 0.000 0.942 11 K CB -0.576 31.927 32.500 0.006 0.000 0.724 11 K HN 0.415 nan 8.250 nan 0.000 0.446 12 R N -0.436 120.070 120.500 0.009 0.000 2.105 12 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 12 R C 2.012 178.320 176.300 0.013 0.000 1.135 12 R CA 1.766 57.871 56.100 0.009 0.000 0.967 12 R CB -0.674 29.631 30.300 0.007 0.000 0.861 12 R HN 0.337 nan 8.270 nan 0.000 0.442 13 G N 1.025 109.833 108.800 0.014 0.000 2.453 13 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 13 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 13 G C 1.481 176.396 174.900 0.025 0.000 1.201 13 G CA 0.938 46.048 45.100 0.017 0.000 0.784 13 G HN 0.241 nan 8.290 nan 0.000 0.545 14 M N 0.131 119.747 119.600 0.026 0.000 2.089 14 M HA -0.157 4.323 4.480 -0.000 0.000 0.257 14 M C 2.563 178.892 176.300 0.048 0.000 1.071 14 M CA 1.925 57.247 55.300 0.037 0.000 1.096 14 M CB -0.346 32.271 32.600 0.028 0.000 1.330 14 M HN 0.239 nan 8.290 nan 0.000 0.403 15 R N 0.448 120.966 120.500 0.030 0.000 2.241 15 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 15 R C 1.725 178.047 176.300 0.037 0.000 1.101 15 R CA 1.352 57.466 56.100 0.023 0.000 0.995 15 R CB 0.029 30.335 30.300 0.010 0.000 0.870 15 R HN 0.378 nan 8.270 nan 0.000 0.463 16 R N -0.517 120.010 120.500 0.045 0.000 2.282 16 R HA 0.055 4.395 4.340 -0.000 0.000 0.195 16 R C 2.242 178.583 176.300 0.069 0.000 0.909 16 R CA 0.697 56.826 56.100 0.049 0.000 1.039 16 R CB 0.346 30.664 30.300 0.030 0.000 1.015 16 R HN 0.274 nan 8.270 nan 0.000 0.513 17 S N 0.680 116.429 115.700 0.082 0.000 2.400 17 S HA -0.253 4.217 4.470 -0.000 0.000 0.234 17 S C 1.541 176.163 174.600 0.037 0.000 1.049 17 S CA 1.269 59.504 58.200 0.058 0.000 1.039 17 S CB -0.614 62.626 63.200 0.066 0.000 0.856 17 S HN 0.448 nan 8.310 nan 0.000 0.465 18 H N 1.042 120.111 119.070 -0.001 0.000 2.556 18 H HA 0.095 4.651 4.556 -0.000 0.000 0.268 18 H C 0.327 175.654 175.328 -0.001 0.000 0.996 18 H CA 0.887 56.934 56.048 -0.001 0.000 1.157 18 H CB -0.036 29.725 29.762 -0.001 0.000 1.355 18 H HN 0.517 nan 8.280 nan 0.000 0.597 19 D N 0.666 121.120 120.400 0.090 0.000 2.319 19 D HA 0.095 4.735 4.640 -0.000 0.000 0.230 19 D C 0.815 177.128 176.300 0.022 0.000 1.094 19 D CA -0.032 53.998 54.000 0.050 0.000 0.856 19 D CB 0.037 40.861 40.800 0.040 0.000 0.915 19 D HN 0.212 nan 8.370 nan 0.000 0.517 20 A N 0.884 123.706 122.820 0.005 0.000 2.520 20 A HA 0.179 4.499 4.320 -0.000 0.000 0.245 20 A C 1.049 178.629 177.584 -0.007 0.000 1.072 20 A CA -0.173 51.857 52.037 -0.011 0.000 0.761 20 A CB 0.268 19.248 19.000 -0.035 0.000 1.004 20 A HN 0.165 nan 8.150 nan 0.000 0.499 21 L N 1.175 122.395 121.223 -0.004 0.000 2.484 21 L HA 0.328 4.668 4.340 -0.000 0.000 0.158 21 L C 1.221 178.087 176.870 -0.006 0.000 1.161 21 L CA 0.817 55.656 54.840 -0.002 0.000 2.088 21 L CB -0.151 41.908 42.059 -0.000 0.000 2.337 21 L HN 0.828 nan 8.230 nan 0.000 0.594 22 T N -1.957 112.594 114.554 -0.006 0.000 2.830 22 T HA 0.573 4.923 4.350 -0.000 0.000 0.322 22 T C -0.919 173.777 174.700 -0.007 0.000 1.501 22 T CA -0.174 61.921 62.100 -0.008 0.000 1.036 22 T CB 1.281 70.145 68.868 -0.007 0.000 1.379 22 T HN 0.634 nan 8.240 nan 0.000 0.493 23 A N 1.726 124.541 122.820 -0.009 0.000 2.275 23 A HA 0.685 5.005 4.320 -0.000 0.000 0.282 23 A C 1.225 178.803 177.584 -0.009 0.000 1.275 23 A CA 0.046 52.078 52.037 -0.008 0.000 0.842 23 A CB -0.016 18.979 19.000 -0.009 0.000 1.280 23 A HN 0.925 nan 8.150 nan 0.000 0.508 24 V N -1.357 118.552 119.914 -0.009 0.000 3.379 24 V HA 0.108 4.228 4.120 -0.000 0.000 0.249 24 V C 0.512 176.595 176.094 -0.018 0.000 1.184 24 V CA 1.181 63.473 62.300 -0.013 0.000 1.106 24 V CB -0.697 31.120 31.823 -0.009 0.000 0.826 24 V HN 1.098 nan 8.190 nan 0.000 0.465 25 T N 0.924 115.469 114.554 -0.014 0.000 4.125 25 T HA -0.172 4.178 4.350 -0.000 0.000 0.357 25 T C 0.205 174.894 174.700 -0.019 0.000 0.756 25 T CA 0.355 62.445 62.100 -0.016 0.000 1.980 25 T CB -1.998 66.860 68.868 -0.017 0.000 1.834 25 T HN 0.768 nan 8.240 nan 0.000 0.876 26 S N -0.922 114.770 115.700 -0.014 0.000 3.716 26 S HA -0.030 4.440 4.470 -0.000 0.000 0.741 26 S C -0.146 174.439 174.600 -0.025 0.000 1.683 26 S CA -0.062 58.130 58.200 -0.013 0.000 1.667 26 S CB -0.158 63.035 63.200 -0.012 0.000 0.373 26 S HN 0.740 nan 8.310 nan 0.000 0.933 27 L N 0.902 122.113 121.223 -0.020 0.000 2.354 27 L HA 0.703 5.043 4.340 -0.000 0.000 0.264 27 L C 0.933 177.778 176.870 -0.042 0.000 1.008 27 L CA -0.603 54.213 54.840 -0.041 0.000 0.819 27 L CB 1.623 43.685 42.059 0.005 0.000 1.339 27 L HN 1.044 nan 8.230 nan 0.000 0.420 28 S N 0.410 116.038 115.700 -0.120 0.000 2.632 28 S HA 0.731 5.201 4.470 -0.000 0.000 0.267 28 S C -0.137 174.532 174.600 0.115 0.000 1.193 28 S CA -0.639 57.519 58.200 -0.071 0.000 1.003 28 S CB 1.957 65.059 63.200 -0.163 0.000 1.073 28 S HN 0.489 nan 8.310 nan 0.000 0.553 29 V N 0.403 120.446 119.914 0.216 0.000 2.817 29 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 29 V C -1.663 174.541 176.094 0.183 0.000 1.151 29 V CA -0.798 61.668 62.300 0.276 0.000 0.929 29 V CB 1.861 33.748 31.823 0.107 0.000 1.030 29 V HN 1.031 nan 8.190 nan 0.000 0.427 30 D N 4.569 124.994 120.400 0.042 0.000 2.493 30 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 30 D C 1.266 177.535 176.300 -0.052 0.000 1.142 30 D CA 0.461 54.437 54.000 -0.041 0.000 0.872 30 D CB 1.481 42.216 40.800 -0.108 0.000 1.173 30 D HN 0.663 nan 8.370 nan 0.000 0.467 31 K N 1.705 122.082 120.400 -0.039 0.000 2.113 31 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 31 K C 1.826 178.381 176.600 -0.074 0.000 1.047 31 K CA 1.603 57.863 56.287 -0.045 0.000 0.928 31 K CB -0.391 32.089 32.500 -0.033 0.000 0.716 31 K HN 0.443 nan 8.250 nan 0.000 0.446 32 T N 1.115 115.614 114.554 -0.092 0.000 2.452 32 T HA -0.178 4.172 4.350 -0.000 0.000 0.251 32 T C 1.782 176.324 174.700 -0.264 0.000 1.232 32 T CA 1.574 63.578 62.100 -0.160 0.000 1.226 32 T CB -0.329 68.438 68.868 -0.169 0.000 0.864 32 T HN 0.180 nan 8.240 nan 0.000 0.399 33 S N -0.252 115.190 115.700 -0.431 0.000 2.121 33 S HA 0.486 4.956 4.470 -0.000 0.000 0.211 33 S C 1.425 175.910 174.600 -0.192 0.000 1.316 33 S CA 0.107 58.076 58.200 -0.384 0.000 1.061 33 S CB -0.174 62.704 63.200 -0.536 0.000 0.831 33 S HN 0.736 nan 8.310 nan 0.000 0.419 34 G N 0.444 109.158 108.800 -0.143 0.000 5.129 34 G HA2 0.300 4.260 3.960 -0.000 0.000 0.253 34 G HA3 0.300 4.260 3.960 -0.000 0.000 0.253 34 G C -0.931 173.953 174.900 -0.028 0.000 0.912 34 G CA -0.326 44.734 45.100 -0.066 0.000 0.729 34 G HN 0.421 nan 8.290 nan 0.000 0.373 35 E N 1.674 121.854 120.200 -0.034 0.000 2.200 35 E HA 0.276 4.626 4.350 -0.000 0.000 0.283 35 E C -0.204 176.467 176.600 0.119 0.000 1.015 35 E CA -0.528 55.885 56.400 0.022 0.000 0.819 35 E CB 1.148 30.849 29.700 0.002 0.000 1.081 35 E HN 0.362 nan 8.360 nan 0.000 0.397 36 K N 4.143 124.623 120.400 0.132 0.000 2.278 36 K HA 0.106 4.426 4.320 -0.000 0.000 0.289 36 K C -0.209 176.546 176.600 0.258 0.000 1.080 36 K CA -0.455 55.940 56.287 0.180 0.000 0.934 36 K CB -0.049 32.508 32.500 0.095 0.000 1.093 36 K HN 0.543 nan 8.250 nan 0.000 0.459 37 H N 2.154 121.301 119.070 0.129 0.000 2.573 37 H HA 0.314 4.870 4.556 -0.000 0.000 0.351 37 H C -0.281 175.177 175.328 0.217 0.000 1.163 37 H CA -1.481 54.720 56.048 0.256 0.000 1.205 37 H CB 0.666 30.620 29.762 0.321 0.000 1.605 37 H HN 0.383 nan 8.280 nan 0.000 0.525 38 L N 1.757 123.016 121.223 0.060 0.000 2.559 38 L HA 0.055 4.395 4.340 -0.000 0.000 0.282 38 L C 1.348 177.919 176.870 -0.498 0.000 1.232 38 L CA 0.213 54.801 54.840 -0.419 0.000 0.885 38 L CB 0.076 41.676 42.059 -0.765 0.000 1.131 38 L HN 0.480 nan 8.230 nan 0.000 0.498 39 R N 1.447 121.762 120.500 -0.309 0.000 2.623 39 R HA 0.030 4.370 4.340 -0.000 0.000 0.271 39 R C 0.056 176.372 176.300 0.026 0.000 1.043 39 R CA 0.129 56.111 56.100 -0.197 0.000 1.083 39 R CB 0.013 30.263 30.300 -0.084 0.000 0.974 39 R HN 0.666 nan 8.270 nan 0.000 0.436 40 H N -0.359 118.761 119.070 0.083 0.000 2.941 40 H HA -0.209 4.347 4.556 -0.000 0.000 0.279 40 H C -0.625 174.933 175.328 0.383 0.000 1.247 40 H CA 1.497 57.681 56.048 0.226 0.000 1.129 40 H CB -1.627 28.197 29.762 0.102 0.000 1.313 40 H HN 0.774 nan 8.280 nan 0.000 0.384 41 H N -1.959 117.356 119.070 0.409 0.000 2.905 41 H HA 0.510 5.066 4.556 -0.000 0.000 0.280 41 H C -1.019 174.452 175.328 0.239 0.000 1.445 41 H CA -1.431 54.750 56.048 0.222 0.000 1.165 41 H CB 0.476 30.319 29.762 0.135 0.000 1.857 41 H HN 0.027 nan 8.280 nan 0.000 0.567 42 I N 2.718 123.073 120.570 -0.358 0.000 2.353 42 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 42 I C 1.345 177.209 176.117 -0.422 0.000 0.992 42 I CA 0.090 61.181 61.300 -0.349 0.000 1.268 42 I CB 1.154 38.956 38.000 -0.331 0.000 1.387 42 I HN 0.863 nan 8.210 nan 0.000 0.478 43 T N 3.099 117.542 114.554 -0.185 0.000 2.726 43 T HA 0.297 4.647 4.350 -0.000 0.000 0.294 43 T C 1.285 175.938 174.700 -0.078 0.000 1.013 43 T CA 0.099 62.139 62.100 -0.101 0.000 0.996 43 T CB 0.779 69.605 68.868 -0.070 0.000 1.016 43 T HN 0.614 nan 8.240 nan 0.000 0.529 44 A N 0.200 123.013 122.820 -0.013 0.000 2.067 44 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 44 A C 1.632 179.213 177.584 -0.004 0.000 1.158 44 A CA 1.241 53.274 52.037 -0.008 0.000 0.661 44 A CB -0.682 18.331 19.000 0.021 0.000 0.801 44 A HN 0.852 nan 8.150 nan 0.000 0.452 45 D N -1.715 118.706 120.400 0.034 0.000 2.369 45 D HA 0.346 4.986 4.640 -0.000 0.000 0.211 45 D C 1.171 177.396 176.300 -0.124 0.000 1.077 45 D CA 1.010 55.036 54.000 0.043 0.000 0.842 45 D CB 0.335 41.271 40.800 0.226 0.000 0.947 45 D HN 0.485 nan 8.370 nan 0.000 0.509 46 G N -0.062 108.655 108.800 -0.137 0.000 2.132 46 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 46 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 46 G C -0.074 174.643 174.900 -0.306 0.000 0.989 46 G CA -0.304 44.652 45.100 -0.240 0.000 0.676 46 G HN 0.320 nan 8.290 nan 0.000 0.522 47 Y N -1.513 118.747 120.300 -0.067 0.000 2.374 47 Y HA 0.642 5.192 4.550 0.000 0.000 0.322 47 Y C 1.206 177.120 175.900 0.024 0.000 1.275 47 Y CA 0.133 58.209 58.100 -0.040 0.000 1.307 47 Y CB 1.097 39.510 38.460 -0.078 0.000 1.282 47 Y HN 0.120 nan 8.280 nan 0.000 0.509 48 Y N -0.067 120.266 120.300 0.056 0.000 3.211 48 Y HA 0.265 4.815 4.550 -0.000 0.000 0.149 48 Y C -0.375 175.552 175.900 0.045 0.000 0.903 48 Y CA -0.541 57.569 58.100 0.017 0.000 1.888 48 Y CB 0.893 39.371 38.460 0.030 0.000 1.355 48 Y HN 0.471 nan 8.280 nan 0.000 0.280 49 R N 0.530 121.022 120.500 -0.014 0.000 2.984 49 R HA 0.396 4.736 4.340 -0.000 0.000 0.252 49 R C 0.146 176.435 176.300 -0.018 0.000 1.842 49 R CA -0.007 56.025 56.100 -0.112 0.000 1.389 49 R CB 0.641 30.761 30.300 -0.299 0.000 1.454 49 R HN 0.573 nan 8.270 nan 0.000 0.578 50 G N 2.098 110.911 108.800 0.021 0.000 2.203 50 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 50 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 50 G C -0.222 174.720 174.900 0.070 0.000 1.012 50 G CA 0.493 45.615 45.100 0.038 0.000 0.749 50 G HN 0.569 nan 8.290 nan 0.000 0.512 51 R N -0.472 120.094 120.500 0.111 0.000 2.575 51 R HA 0.585 4.925 4.340 -0.000 0.000 0.293 51 R C -0.601 175.772 176.300 0.123 0.000 0.983 51 R CA -0.939 55.229 56.100 0.112 0.000 0.887 51 R CB 1.785 32.165 30.300 0.133 0.000 1.184 51 R HN 0.035 nan 8.270 nan 0.000 0.445 52 K N 4.092 124.517 120.400 0.041 0.000 2.535 52 K HA 0.246 4.566 4.320 -0.000 0.000 0.253 52 K C 0.013 176.530 176.600 -0.137 0.000 0.953 52 K CA -0.245 55.968 56.287 -0.122 0.000 0.863 52 K CB 1.525 33.931 32.500 -0.157 0.000 1.111 52 K HN 0.533 nan 8.250 nan 0.000 0.431 53 V N 3.767 123.580 119.914 -0.170 0.000 4.825 53 V HA 0.277 4.397 4.120 -0.000 0.000 0.171 53 V C 2.218 178.222 176.094 -0.150 0.000 1.220 53 V CA 0.154 62.378 62.300 -0.126 0.000 1.426 53 V CB -1.293 30.470 31.823 -0.100 0.000 1.936 53 V HN 0.746 nan 8.190 nan 0.000 0.388 54 I N 0.736 121.222 120.570 -0.140 0.000 4.230 54 I HA -0.086 4.084 4.170 -0.000 0.000 0.087 54 I C 1.691 177.733 176.117 -0.124 0.000 0.721 54 I CA 2.733 63.962 61.300 -0.119 0.000 1.071 54 I CB -1.256 36.677 38.000 -0.112 0.000 0.902 54 I HN 0.887 nan 8.210 nan 0.000 0.381 55 A N -1.519 121.225 122.820 -0.126 0.000 3.134 55 A HA 0.144 4.464 4.320 -0.000 0.000 0.200 55 A C 0.695 178.230 177.584 -0.082 0.000 1.506 55 A CA -0.379 51.594 52.037 -0.106 0.000 1.391 55 A CB -0.558 18.400 19.000 -0.070 0.000 1.156 55 A HN 0.498 nan 8.150 nan 0.000 0.432 56 K N 0.000 120.361 120.400 -0.065 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 32.479 32.500 -0.036 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000