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 2i2t_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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 V N 0.705 120.619 119.914 0.000 0.000 3.284 2 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 2 V C 0.188 176.282 176.094 0.001 0.000 1.190 2 V CA -0.499 61.801 62.300 0.001 0.000 1.038 2 V CB 1.515 33.339 31.823 0.001 0.000 1.198 2 V HN 1.218 nan 8.190 nan 0.000 0.465 3 Q N 0.066 119.866 119.800 0.001 0.000 2.382 3 Q HA 0.359 4.699 4.340 -0.000 0.000 0.229 3 Q C 0.227 176.228 176.000 0.001 0.000 1.006 3 Q CA -0.216 55.588 55.803 0.001 0.000 0.916 3 Q CB 1.361 30.100 28.738 0.002 0.000 1.235 3 Q HN 0.833 nan 8.270 nan 0.000 0.512 4 Q N 0.417 120.218 119.800 0.001 0.000 2.353 4 Q HA 0.157 4.497 4.340 -0.000 0.000 0.240 4 Q C -0.683 175.318 176.000 0.001 0.000 0.868 4 Q CA 0.188 55.992 55.803 0.001 0.000 0.944 4 Q CB 0.831 29.569 28.738 0.001 0.000 1.104 4 Q HN 0.759 nan 8.270 nan 0.000 0.531 5 N N 0.665 119.366 118.700 0.002 0.000 2.371 5 N HA 0.144 4.884 4.740 -0.000 0.000 0.291 5 N C -1.769 173.742 175.510 0.002 0.000 1.053 5 N CA -0.581 52.470 53.050 0.002 0.000 0.870 5 N CB 1.728 40.216 38.487 0.002 0.000 1.503 5 N HN -0.052 nan 8.380 nan 0.000 0.485 6 K N 2.879 123.280 120.400 0.002 0.000 2.405 6 K HA 0.088 4.408 4.320 -0.000 0.000 0.276 6 K C -2.132 174.470 176.600 0.003 0.000 1.099 6 K CA -0.819 55.470 56.287 0.002 0.000 1.120 6 K CB 0.041 32.542 32.500 0.002 0.000 0.877 6 K HN 0.296 nan 8.250 nan 0.000 0.472 7 P HA -0.060 nan 4.420 nan 0.000 0.264 7 P C -0.441 176.861 177.300 0.004 0.000 1.193 7 P CA -0.010 63.093 63.100 0.004 0.000 0.763 7 P CB 0.901 32.603 31.700 0.005 0.000 0.810 8 T N 2.366 116.922 114.554 0.003 0.000 2.900 8 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 8 T C 1.532 176.234 174.700 0.003 0.000 1.065 8 T CA -0.275 61.827 62.100 0.003 0.000 1.105 8 T CB 0.481 69.350 68.868 0.003 0.000 0.979 8 T HN 0.298 nan 8.240 nan 0.000 0.544 9 R N 2.079 122.581 120.500 0.002 0.000 2.105 9 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 9 R C 2.822 179.124 176.300 0.002 0.000 1.135 9 R CA 1.592 57.693 56.100 0.002 0.000 0.967 9 R CB -0.982 29.318 30.300 0.001 0.000 0.861 9 R HN 0.662 nan 8.270 nan 0.000 0.442 10 S N 1.452 117.153 115.700 0.002 0.000 2.365 10 S HA -0.285 4.185 4.470 -0.000 0.000 0.221 10 S C 2.021 176.623 174.600 0.003 0.000 1.037 10 S CA 1.825 60.026 58.200 0.001 0.000 1.060 10 S CB -0.223 62.977 63.200 0.001 0.000 0.974 10 S HN 0.234 nan 8.310 nan 0.000 0.427 11 K N 1.317 121.720 120.400 0.005 0.000 2.281 11 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 11 K C 2.266 178.873 176.600 0.011 0.000 1.046 11 K CA 1.339 57.631 56.287 0.009 0.000 0.938 11 K CB -0.409 32.096 32.500 0.008 0.000 0.737 11 K HN 0.573 nan 8.250 nan 0.000 0.458 12 R N -0.994 119.511 120.500 0.008 0.000 2.056 12 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 12 R C 2.201 178.507 176.300 0.010 0.000 1.149 12 R CA 1.693 57.798 56.100 0.009 0.000 0.937 12 R CB -0.913 29.391 30.300 0.006 0.000 0.835 12 R HN 0.281 nan 8.270 nan 0.000 0.430 13 G N 1.038 109.841 108.800 0.004 0.000 2.450 13 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 13 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 13 G C 1.501 176.400 174.900 -0.001 0.000 1.130 13 G CA 0.781 45.881 45.100 -0.000 0.000 0.760 13 G HN 0.251 nan 8.290 nan 0.000 0.557 14 M N -0.259 119.344 119.600 0.004 0.000 2.202 14 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 14 M C 2.512 178.831 176.300 0.031 0.000 1.063 14 M CA 1.252 56.557 55.300 0.008 0.000 1.097 14 M CB -0.372 32.236 32.600 0.015 0.000 1.382 14 M HN 0.297 nan 8.290 nan 0.000 0.413 15 R N 0.357 120.881 120.500 0.039 0.000 2.140 15 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 15 R C 1.834 178.176 176.300 0.071 0.000 1.059 15 R CA 0.543 56.683 56.100 0.067 0.000 1.000 15 R CB 0.194 30.520 30.300 0.044 0.000 0.910 15 R HN 0.285 nan 8.270 nan 0.000 0.455 16 R N 0.406 120.927 120.500 0.034 0.000 2.313 16 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 16 R C 2.116 178.418 176.300 0.003 0.000 0.958 16 R CA 0.806 56.920 56.100 0.025 0.000 1.047 16 R CB 0.136 30.443 30.300 0.011 0.000 0.955 16 R HN 0.272 nan 8.270 nan 0.000 0.481 17 S N 0.729 116.410 115.700 -0.032 0.000 2.365 17 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 17 S C 1.711 176.202 174.600 -0.181 0.000 1.039 17 S CA 1.078 59.196 58.200 -0.137 0.000 1.033 17 S CB -0.483 62.575 63.200 -0.237 0.000 0.887 17 S HN 0.424 nan 8.310 nan 0.000 0.447 18 H N 1.148 120.218 119.070 -0.000 0.000 2.470 18 H HA 0.145 4.701 4.556 -0.000 0.000 0.289 18 H C 0.347 175.675 175.328 -0.000 0.000 1.033 18 H CA 1.049 57.097 56.048 -0.000 0.000 1.331 18 H CB -0.396 29.365 29.762 -0.001 0.000 1.414 18 H HN 0.430 nan 8.280 nan 0.000 0.545 19 D N 1.573 122.034 120.400 0.102 0.000 2.826 19 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 19 D C 0.939 177.257 176.300 0.030 0.000 1.238 19 D CA 0.017 54.052 54.000 0.058 0.000 0.894 19 D CB -0.263 40.563 40.800 0.044 0.000 1.100 19 D HN 0.329 nan 8.370 nan 0.000 0.453 20 A N -0.216 122.619 122.820 0.025 0.000 3.054 20 A HA 0.719 5.039 4.320 -0.000 0.000 0.207 20 A C 0.169 177.761 177.584 0.014 0.000 1.942 20 A CA -0.210 51.832 52.037 0.009 0.000 0.878 20 A CB 0.559 19.557 19.000 -0.003 0.000 1.860 20 A HN 0.307 nan 8.150 nan 0.000 0.706 21 L N -2.703 118.526 121.223 0.010 0.000 2.720 21 L HA 0.546 4.886 4.340 -0.000 0.000 0.261 21 L C -0.746 176.130 176.870 0.009 0.000 1.046 21 L CA -0.434 54.413 54.840 0.011 0.000 0.886 21 L CB 2.479 44.543 42.059 0.008 0.000 1.493 21 L HN 0.869 nan 8.230 nan 0.000 0.407 22 T N 0.098 114.658 114.554 0.010 0.000 2.893 22 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 22 T C -0.221 174.484 174.700 0.009 0.000 1.027 22 T CA 0.182 62.287 62.100 0.009 0.000 0.988 22 T CB 1.720 70.594 68.868 0.011 0.000 1.043 22 T HN 0.761 nan 8.240 nan 0.000 0.461 23 A N 2.341 125.166 122.820 0.008 0.000 2.372 23 A HA 0.532 4.852 4.320 -0.000 0.000 0.271 23 A C 1.926 179.516 177.584 0.010 0.000 1.470 23 A CA 0.272 52.314 52.037 0.009 0.000 0.827 23 A CB -0.551 18.453 19.000 0.007 0.000 1.405 23 A HN 1.665 nan 8.150 nan 0.000 0.536 24 V N -2.953 116.967 119.914 0.009 0.000 3.217 24 V HA 0.126 4.246 4.120 -0.000 0.000 0.264 24 V C 1.068 177.166 176.094 0.006 0.000 1.135 24 V CA 1.556 63.861 62.300 0.009 0.000 1.142 24 V CB -1.568 30.260 31.823 0.007 0.000 0.754 24 V HN 2.121 nan 8.190 nan 0.000 0.484 25 T N -2.251 112.306 114.554 0.006 0.000 4.096 25 T HA -0.261 4.089 4.350 -0.000 0.000 0.343 25 T C 0.179 174.881 174.700 0.003 0.000 0.756 25 T CA 0.695 62.798 62.100 0.005 0.000 1.914 25 T CB -3.104 65.768 68.868 0.007 0.000 1.873 25 T HN 2.199 nan 8.240 nan 0.000 0.850 26 S N -1.220 114.480 115.700 0.001 0.000 3.155 26 S HA 0.121 4.591 4.470 -0.000 0.000 0.857 26 S C -0.265 174.329 174.600 -0.010 0.000 1.046 26 S CA -0.022 58.177 58.200 -0.002 0.000 1.228 26 S CB -1.097 62.103 63.200 0.000 0.000 0.867 26 S HN 2.085 nan 8.310 nan 0.000 0.250 27 L N -0.097 121.116 121.223 -0.017 0.000 2.303 27 L HA 1.026 5.366 4.340 -0.000 0.000 0.266 27 L C 0.588 177.431 176.870 -0.045 0.000 1.011 27 L CA -0.677 54.136 54.840 -0.045 0.000 0.818 27 L CB 1.246 43.276 42.059 -0.049 0.000 1.326 27 L HN 0.528 nan 8.230 nan 0.000 0.435 28 S N -0.478 115.155 115.700 -0.112 0.000 2.608 28 S HA 0.642 5.112 4.470 -0.000 0.000 0.261 28 S C -0.571 174.100 174.600 0.118 0.000 1.314 28 S CA -0.248 57.918 58.200 -0.057 0.000 0.992 28 S CB 1.098 64.181 63.200 -0.195 0.000 0.935 28 S HN 0.823 nan 8.310 nan 0.000 0.564 29 V N 2.040 122.056 119.914 0.171 0.000 2.760 29 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 29 V C -0.985 175.173 176.094 0.107 0.000 1.077 29 V CA -0.846 61.543 62.300 0.149 0.000 0.910 29 V CB 2.064 33.918 31.823 0.052 0.000 1.008 29 V HN 0.975 nan 8.190 nan 0.000 0.424 30 D N 4.479 124.870 120.400 -0.015 0.000 2.339 30 D HA 0.305 4.945 4.640 -0.000 0.000 0.245 30 D C 0.929 177.178 176.300 -0.086 0.000 1.115 30 D CA 0.071 54.007 54.000 -0.107 0.000 0.917 30 D CB 1.680 42.344 40.800 -0.226 0.000 1.192 30 D HN 0.627 nan 8.370 nan 0.000 0.428 31 K N 0.841 121.193 120.400 -0.081 0.000 1.975 31 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 31 K C 1.991 178.537 176.600 -0.089 0.000 1.041 31 K CA 1.162 57.407 56.287 -0.070 0.000 0.942 31 K CB -0.468 31.996 32.500 -0.060 0.000 0.729 31 K HN 0.404 nan 8.250 nan 0.000 0.439 32 T N 1.098 115.599 114.554 -0.088 0.000 2.607 32 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 32 T C 1.346 175.895 174.700 -0.252 0.000 1.049 32 T CA 1.319 63.350 62.100 -0.115 0.000 1.162 32 T CB -0.150 68.707 68.868 -0.018 0.000 0.863 32 T HN 0.148 nan 8.240 nan 0.000 0.424 33 S N -0.337 115.121 115.700 -0.405 0.000 2.549 33 S HA 0.537 5.007 4.470 -0.000 0.000 0.297 33 S C 0.940 175.389 174.600 -0.252 0.000 1.115 33 S CA -0.611 57.314 58.200 -0.458 0.000 1.059 33 S CB 1.419 64.117 63.200 -0.837 0.000 1.046 33 S HN 0.399 nan 8.310 nan 0.000 0.506 34 G N 2.795 111.487 108.800 -0.181 0.000 3.318 34 G HA2 0.106 4.066 3.960 -0.000 0.000 0.230 34 G HA3 0.106 4.066 3.960 -0.000 0.000 0.230 34 G C 0.125 174.974 174.900 -0.084 0.000 1.317 34 G CA -0.204 44.833 45.100 -0.106 0.000 1.197 34 G HN 0.690 nan 8.290 nan 0.000 0.514 35 E N 0.588 120.718 120.200 -0.118 0.000 2.415 35 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 35 E C 0.024 176.633 176.600 0.014 0.000 0.995 35 E CA 0.335 56.691 56.400 -0.074 0.000 0.915 35 E CB 1.231 30.845 29.700 -0.143 0.000 0.951 35 E HN 0.231 nan 8.360 nan 0.000 0.449 36 K N 4.479 124.912 120.400 0.055 0.000 2.290 36 K HA 0.054 4.374 4.320 -0.000 0.000 0.250 36 K C -0.175 176.517 176.600 0.153 0.000 1.092 36 K CA -0.349 55.994 56.287 0.094 0.000 1.006 36 K CB 0.038 32.566 32.500 0.047 0.000 1.549 36 K HN 0.518 nan 8.250 nan 0.000 0.436 37 H N 2.059 121.121 119.070 -0.012 0.000 2.896 37 H HA 0.348 4.904 4.556 -0.000 0.000 0.318 37 H C -1.100 174.186 175.328 -0.070 0.000 1.409 37 H CA -1.156 54.872 56.048 -0.034 0.000 1.328 37 H CB 0.597 30.345 29.762 -0.025 0.000 1.940 37 H HN 0.302 nan 8.280 nan 0.000 0.665 38 L N 2.354 123.334 121.223 -0.406 0.000 2.281 38 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 38 L C 0.585 177.028 176.870 -0.711 0.000 1.074 38 L CA -0.650 53.884 54.840 -0.510 0.000 0.817 38 L CB 0.375 42.136 42.059 -0.497 0.000 1.168 38 L HN 0.487 nan 8.230 nan 0.000 0.434 39 R N 2.654 122.920 120.500 -0.391 0.000 2.767 39 R HA -0.162 4.178 4.340 -0.000 0.000 0.264 39 R C 0.663 177.016 176.300 0.088 0.000 0.987 39 R CA 0.480 56.492 56.100 -0.146 0.000 1.114 39 R CB -0.273 30.082 30.300 0.092 0.000 0.976 39 R HN 0.751 nan 8.270 nan 0.000 0.437 40 H N -1.862 117.286 119.070 0.130 0.000 3.486 40 H HA -0.258 4.298 4.556 -0.000 0.000 0.251 40 H C -0.367 175.053 175.328 0.153 0.000 1.043 40 H CA 2.283 58.496 56.048 0.275 0.000 1.205 40 H CB -1.627 28.241 29.762 0.177 0.000 1.257 40 H HN 0.823 nan 8.280 nan 0.000 0.318 41 H N -2.349 116.760 119.070 0.066 0.000 3.149 41 H HA 0.406 4.962 4.556 -0.000 0.000 0.334 41 H C -0.405 174.912 175.328 -0.019 0.000 1.000 41 H CA -1.036 54.916 56.048 -0.161 0.000 1.415 41 H CB 0.330 30.051 29.762 -0.069 0.000 1.819 41 H HN 0.020 nan 8.280 nan 0.000 0.486 42 I N 2.640 123.139 120.570 -0.119 0.000 2.800 42 I HA -0.234 3.936 4.170 -0.000 0.000 0.163 42 I C 1.184 177.401 176.117 0.168 0.000 0.895 42 I CA 1.806 63.130 61.300 0.039 0.000 2.712 42 I CB -1.037 36.972 38.000 0.016 0.000 0.618 42 I HN 1.030 nan 8.210 nan 0.000 0.354 43 T N 2.640 117.253 114.554 0.098 0.000 2.754 43 T HA 0.502 4.852 4.350 -0.000 0.000 0.286 43 T C 1.464 176.218 174.700 0.091 0.000 0.997 43 T CA -0.131 61.992 62.100 0.038 0.000 0.982 43 T CB 1.095 69.905 68.868 -0.097 0.000 1.027 43 T HN 0.767 nan 8.240 nan 0.000 0.529 44 A N 1.025 123.896 122.820 0.086 0.000 2.054 44 A HA -0.083 4.237 4.320 -0.000 0.000 0.223 44 A C 0.848 178.481 177.584 0.082 0.000 1.169 44 A CA 1.999 54.084 52.037 0.080 0.000 0.655 44 A CB -1.216 17.822 19.000 0.064 0.000 0.812 44 A HN 1.116 nan 8.150 nan 0.000 0.462 45 D N -5.970 114.496 120.400 0.111 0.000 3.036 45 D HA 0.419 5.059 4.640 -0.000 0.000 0.244 45 D C 0.443 176.776 176.300 0.055 0.000 1.337 45 D CA 0.427 54.482 54.000 0.091 0.000 0.829 45 D CB -0.226 40.633 40.800 0.100 0.000 1.478 45 D HN 0.800 nan 8.370 nan 0.000 0.570 46 G N -0.076 108.719 108.800 -0.008 0.000 2.299 46 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.237 46 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.237 46 G C -0.040 174.744 174.900 -0.192 0.000 1.027 46 G CA 0.029 45.044 45.100 -0.140 0.000 0.619 46 G HN 0.444 nan 8.290 nan 0.000 0.513 47 Y N -0.425 119.876 120.300 0.002 0.000 2.300 47 Y HA 0.649 5.199 4.550 -0.000 0.000 0.328 47 Y C 0.941 176.873 175.900 0.053 0.000 1.270 47 Y CA 0.391 58.493 58.100 0.003 0.000 1.352 47 Y CB 0.802 39.232 38.460 -0.050 0.000 1.286 47 Y HN 0.308 nan 8.280 nan 0.000 0.536 48 Y N -0.402 119.929 120.300 0.052 0.000 2.203 48 Y HA 0.351 4.901 4.550 -0.000 0.000 0.144 48 Y C -0.014 175.886 175.900 0.001 0.000 2.089 48 Y CA -0.973 57.124 58.100 -0.005 0.000 1.391 48 Y CB 0.636 39.119 38.460 0.039 0.000 1.828 48 Y HN 0.259 nan 8.280 nan 0.000 0.271 49 R N 2.509 122.654 120.500 -0.593 0.000 4.556 49 R HA 0.277 4.617 4.340 -0.000 0.000 0.197 49 R C 0.294 176.489 176.300 -0.175 0.000 1.791 49 R CA 0.697 56.490 56.100 -0.512 0.000 1.526 49 R CB -0.277 29.645 30.300 -0.631 0.000 1.410 49 R HN 0.770 nan 8.270 nan 0.000 0.826 50 G N 1.385 110.146 108.800 -0.066 0.000 2.514 50 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.265 50 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.265 50 G C -0.297 174.661 174.900 0.097 0.000 1.150 50 G CA -0.206 44.906 45.100 0.019 0.000 0.959 50 G HN 0.535 nan 8.290 nan 0.000 0.556 51 R N -0.541 120.000 120.500 0.067 0.000 3.446 51 R HA -0.217 4.123 4.340 -0.000 0.000 0.615 51 R C 0.834 177.168 176.300 0.057 0.000 0.241 51 R CA 1.726 57.859 56.100 0.055 0.000 1.893 51 R CB -1.220 29.104 30.300 0.039 0.000 0.853 51 R HN 1.395 nan 8.270 nan 0.000 0.626 52 K N 0.685 121.046 120.400 -0.066 0.000 3.308 52 K HA 0.061 4.381 4.320 -0.000 0.000 0.160 52 K C -0.525 175.946 176.600 -0.215 0.000 1.001 52 K CA 0.579 56.673 56.287 -0.322 0.000 1.001 52 K CB 0.246 32.508 32.500 -0.397 0.000 0.660 52 K HN 0.431 nan 8.250 nan 0.000 0.399 53 V N 0.823 120.690 119.914 -0.080 0.000 2.611 53 V HA 0.025 4.145 4.120 -0.000 0.000 0.296 53 V C 0.258 176.308 176.094 -0.074 0.000 1.006 53 V CA 0.021 62.297 62.300 -0.040 0.000 1.194 53 V CB -1.166 30.675 31.823 0.030 0.000 0.871 53 V HN 0.362 nan 8.190 nan 0.000 0.470 54 I N 2.675 123.200 120.570 -0.075 0.000 7.690 54 I HA -0.000 4.170 4.170 -0.000 0.000 0.126 54 I C 0.755 176.805 176.117 -0.113 0.000 1.844 54 I CA 1.191 62.447 61.300 -0.073 0.000 2.037 54 I CB -1.411 36.558 38.000 -0.051 0.000 3.696 54 I HN 1.317 nan 8.210 nan 0.000 0.169 55 A N 7.149 129.910 122.820 -0.098 0.000 2.404 55 A HA 0.535 4.855 4.320 -0.000 0.000 0.258 55 A C 0.954 178.490 177.584 -0.079 0.000 1.644 55 A CA 0.937 52.909 52.037 -0.109 0.000 0.847 55 A CB 0.058 19.015 19.000 -0.070 0.000 1.473 55 A HN 1.188 nan 8.150 nan 0.000 0.602 56 K N 0.000 120.370 120.400 -0.049 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 56 K CB 0.000 32.492 32.500 -0.014 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000