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 2i2v_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 0.615 120.529 119.914 0.000 0.000 3.284 2 V HA 0.862 4.982 4.120 -0.000 0.000 0.309 2 V C 0.165 176.260 176.094 0.001 0.000 1.190 2 V CA -0.484 61.816 62.300 0.001 0.000 1.038 2 V CB 1.428 33.251 31.823 0.001 0.000 1.198 2 V HN 1.208 nan 8.190 nan 0.000 0.465 3 Q N -0.152 119.649 119.800 0.001 0.000 2.317 3 Q HA 0.396 4.736 4.340 -0.000 0.000 0.229 3 Q C 0.233 176.234 176.000 0.001 0.000 0.984 3 Q CA -0.302 55.502 55.803 0.001 0.000 0.911 3 Q CB 1.552 30.291 28.738 0.002 0.000 1.217 3 Q HN 0.818 nan 8.270 nan 0.000 0.501 4 Q N 0.515 120.316 119.800 0.001 0.000 2.391 4 Q HA 0.154 4.494 4.340 -0.000 0.000 0.243 4 Q C -0.646 175.355 176.000 0.001 0.000 0.874 4 Q CA 0.229 56.032 55.803 0.001 0.000 0.950 4 Q CB 0.825 29.564 28.738 0.001 0.000 1.103 4 Q HN 0.757 nan 8.270 nan 0.000 0.544 5 N N 0.683 119.384 118.700 0.002 0.000 2.352 5 N HA 0.147 4.887 4.740 -0.000 0.000 0.291 5 N C -1.747 173.764 175.510 0.002 0.000 1.040 5 N CA -0.570 52.481 53.050 0.002 0.000 0.864 5 N CB 1.721 40.209 38.487 0.002 0.000 1.440 5 N HN -0.050 nan 8.380 nan 0.000 0.483 6 K N 2.890 123.291 120.400 0.002 0.000 2.402 6 K HA 0.090 4.410 4.320 -0.000 0.000 0.279 6 K C -2.137 174.465 176.600 0.003 0.000 1.082 6 K CA -0.833 55.455 56.287 0.002 0.000 1.080 6 K CB 0.044 32.546 32.500 0.002 0.000 0.899 6 K HN 0.296 nan 8.250 nan 0.000 0.469 7 P HA -0.060 nan 4.420 nan 0.000 0.263 7 P C -0.437 176.866 177.300 0.004 0.000 1.195 7 P CA -0.000 63.102 63.100 0.004 0.000 0.762 7 P CB 0.905 32.608 31.700 0.005 0.000 0.799 8 T N 2.451 117.007 114.554 0.003 0.000 2.856 8 T HA 0.038 4.388 4.350 -0.000 0.000 0.306 8 T C 1.543 176.245 174.700 0.003 0.000 1.062 8 T CA -0.252 61.849 62.100 0.003 0.000 1.083 8 T CB 0.488 69.357 68.868 0.003 0.000 0.984 8 T HN 0.300 nan 8.240 nan 0.000 0.542 9 R N 2.056 122.557 120.500 0.002 0.000 2.091 9 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 9 R C 2.832 179.134 176.300 0.002 0.000 1.136 9 R CA 1.607 57.708 56.100 0.002 0.000 0.959 9 R CB -1.000 29.300 30.300 0.001 0.000 0.856 9 R HN 0.673 nan 8.270 nan 0.000 0.437 10 S N 1.470 117.171 115.700 0.002 0.000 2.377 10 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 10 S C 2.023 176.625 174.600 0.003 0.000 1.042 10 S CA 1.846 60.047 58.200 0.001 0.000 1.086 10 S CB -0.232 62.969 63.200 0.001 0.000 0.995 10 S HN 0.234 nan 8.310 nan 0.000 0.428 11 K N 1.311 121.714 120.400 0.005 0.000 2.281 11 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 11 K C 2.263 178.870 176.600 0.011 0.000 1.046 11 K CA 1.333 57.626 56.287 0.009 0.000 0.938 11 K CB -0.407 32.098 32.500 0.008 0.000 0.737 11 K HN 0.579 nan 8.250 nan 0.000 0.458 12 R N -1.022 119.483 120.500 0.008 0.000 2.056 12 R HA -0.034 4.306 4.340 -0.000 0.000 0.227 12 R C 2.198 178.504 176.300 0.010 0.000 1.149 12 R CA 1.664 57.770 56.100 0.009 0.000 0.937 12 R CB -0.897 29.407 30.300 0.006 0.000 0.835 12 R HN 0.280 nan 8.270 nan 0.000 0.430 13 G N 1.032 109.834 108.800 0.004 0.000 2.462 13 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 13 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 13 G C 1.497 176.396 174.900 -0.001 0.000 1.121 13 G CA 0.756 45.856 45.100 -0.000 0.000 0.758 13 G HN 0.248 nan 8.290 nan 0.000 0.559 14 M N -0.253 119.349 119.600 0.004 0.000 2.202 14 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 14 M C 2.510 178.829 176.300 0.031 0.000 1.063 14 M CA 1.253 56.557 55.300 0.008 0.000 1.097 14 M CB -0.376 32.232 32.600 0.015 0.000 1.382 14 M HN 0.297 nan 8.290 nan 0.000 0.413 15 R N 0.356 120.880 120.500 0.039 0.000 2.173 15 R HA -0.002 4.338 4.340 -0.000 0.000 0.208 15 R C 1.820 178.162 176.300 0.071 0.000 1.035 15 R CA 0.532 56.673 56.100 0.067 0.000 1.004 15 R CB 0.196 30.523 30.300 0.045 0.000 0.917 15 R HN 0.284 nan 8.270 nan 0.000 0.462 16 R N 0.403 120.924 120.500 0.034 0.000 2.313 16 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 16 R C 2.108 178.408 176.300 0.002 0.000 0.958 16 R CA 0.796 56.911 56.100 0.025 0.000 1.047 16 R CB 0.149 30.456 30.300 0.011 0.000 0.955 16 R HN 0.270 nan 8.270 nan 0.000 0.481 17 S N 0.687 116.366 115.700 -0.034 0.000 2.365 17 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 17 S C 1.708 176.197 174.600 -0.185 0.000 1.039 17 S CA 1.051 59.167 58.200 -0.140 0.000 1.033 17 S CB -0.456 62.599 63.200 -0.241 0.000 0.887 17 S HN 0.423 nan 8.310 nan 0.000 0.447 18 H N 1.147 120.217 119.070 -0.000 0.000 2.470 18 H HA 0.146 4.702 4.556 -0.000 0.000 0.289 18 H C 0.341 175.669 175.328 -0.000 0.000 1.033 18 H CA 1.046 57.094 56.048 -0.000 0.000 1.331 18 H CB -0.396 29.366 29.762 -0.001 0.000 1.414 18 H HN 0.433 nan 8.280 nan 0.000 0.545 19 D N 1.583 122.044 120.400 0.102 0.000 2.826 19 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 19 D C 0.942 177.260 176.300 0.030 0.000 1.238 19 D CA 0.019 54.053 54.000 0.058 0.000 0.894 19 D CB -0.264 40.562 40.800 0.044 0.000 1.100 19 D HN 0.328 nan 8.370 nan 0.000 0.453 20 A N -0.212 122.623 122.820 0.025 0.000 3.054 20 A HA 0.719 5.039 4.320 -0.000 0.000 0.207 20 A C 0.165 177.757 177.584 0.014 0.000 1.942 20 A CA -0.217 51.825 52.037 0.009 0.000 0.878 20 A CB 0.562 19.560 19.000 -0.003 0.000 1.860 20 A HN 0.306 nan 8.150 nan 0.000 0.706 21 L N -2.687 118.542 121.223 0.010 0.000 2.720 21 L HA 0.548 4.888 4.340 -0.000 0.000 0.261 21 L C -0.737 176.138 176.870 0.009 0.000 1.046 21 L CA -0.436 54.410 54.840 0.010 0.000 0.886 21 L CB 2.484 44.548 42.059 0.008 0.000 1.493 21 L HN 0.870 nan 8.230 nan 0.000 0.407 22 T N 0.116 114.676 114.554 0.010 0.000 2.893 22 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 22 T C -0.227 174.479 174.700 0.009 0.000 1.027 22 T CA 0.173 62.279 62.100 0.009 0.000 0.988 22 T CB 1.718 70.593 68.868 0.011 0.000 1.043 22 T HN 0.760 nan 8.240 nan 0.000 0.461 23 A N 2.333 125.158 122.820 0.008 0.000 2.372 23 A HA 0.532 4.852 4.320 -0.000 0.000 0.271 23 A C 1.924 179.514 177.584 0.010 0.000 1.470 23 A CA 0.257 52.299 52.037 0.008 0.000 0.827 23 A CB -0.533 18.471 19.000 0.007 0.000 1.405 23 A HN 1.666 nan 8.150 nan 0.000 0.536 24 V N -2.917 117.003 119.914 0.009 0.000 3.380 24 V HA 0.122 4.242 4.120 -0.000 0.000 0.268 24 V C 1.068 177.166 176.094 0.006 0.000 1.168 24 V CA 1.540 63.846 62.300 0.009 0.000 1.156 24 V CB -1.603 30.225 31.823 0.007 0.000 0.785 24 V HN 2.121 nan 8.190 nan 0.000 0.487 25 T N -2.217 112.341 114.554 0.006 0.000 4.096 25 T HA -0.261 4.089 4.350 -0.000 0.000 0.343 25 T C 0.177 174.879 174.700 0.003 0.000 0.756 25 T CA 0.692 62.795 62.100 0.005 0.000 1.914 25 T CB -3.099 65.773 68.868 0.007 0.000 1.873 25 T HN 2.198 nan 8.240 nan 0.000 0.850 26 S N -1.233 114.468 115.700 0.001 0.000 3.155 26 S HA 0.121 4.591 4.470 -0.000 0.000 0.857 26 S C -0.271 174.323 174.600 -0.010 0.000 1.046 26 S CA -0.014 58.185 58.200 -0.001 0.000 1.228 26 S CB -1.080 62.120 63.200 0.001 0.000 0.867 26 S HN 2.090 nan 8.310 nan 0.000 0.250 27 L N -0.137 121.076 121.223 -0.016 0.000 2.303 27 L HA 1.025 5.365 4.340 -0.000 0.000 0.266 27 L C 0.568 177.413 176.870 -0.042 0.000 1.011 27 L CA -0.682 54.132 54.840 -0.043 0.000 0.818 27 L CB 1.287 43.318 42.059 -0.047 0.000 1.326 27 L HN 0.528 nan 8.230 nan 0.000 0.435 28 S N -0.428 115.209 115.700 -0.106 0.000 2.608 28 S HA 0.643 5.113 4.470 -0.000 0.000 0.261 28 S C -0.556 174.122 174.600 0.131 0.000 1.314 28 S CA -0.251 57.921 58.200 -0.048 0.000 0.992 28 S CB 1.100 64.192 63.200 -0.180 0.000 0.935 28 S HN 0.819 nan 8.310 nan 0.000 0.564 29 V N 2.013 122.033 119.914 0.177 0.000 2.760 29 V HA 0.455 4.575 4.120 -0.000 0.000 0.309 29 V C -0.996 175.158 176.094 0.100 0.000 1.077 29 V CA -0.848 61.541 62.300 0.148 0.000 0.910 29 V CB 2.093 33.947 31.823 0.051 0.000 1.008 29 V HN 0.976 nan 8.190 nan 0.000 0.424 30 D N 4.381 124.764 120.400 -0.028 0.000 2.339 30 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 30 D C 0.916 177.161 176.300 -0.092 0.000 1.115 30 D CA 0.042 53.972 54.000 -0.117 0.000 0.917 30 D CB 1.710 42.371 40.800 -0.233 0.000 1.192 30 D HN 0.621 nan 8.370 nan 0.000 0.428 31 K N 0.860 121.208 120.400 -0.086 0.000 1.975 31 K HA -0.057 4.263 4.320 -0.000 0.000 0.210 31 K C 1.981 178.525 176.600 -0.093 0.000 1.041 31 K CA 1.172 57.415 56.287 -0.074 0.000 0.942 31 K CB -0.468 31.994 32.500 -0.062 0.000 0.729 31 K HN 0.402 nan 8.250 nan 0.000 0.439 32 T N 1.064 115.562 114.554 -0.093 0.000 2.607 32 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 32 T C 1.334 175.878 174.700 -0.261 0.000 1.049 32 T CA 1.328 63.355 62.100 -0.122 0.000 1.162 32 T CB -0.141 68.711 68.868 -0.026 0.000 0.863 32 T HN 0.150 nan 8.240 nan 0.000 0.424 33 S N -0.384 115.070 115.700 -0.410 0.000 2.549 33 S HA 0.541 5.011 4.470 -0.000 0.000 0.297 33 S C 0.930 175.378 174.600 -0.253 0.000 1.115 33 S CA -0.610 57.315 58.200 -0.460 0.000 1.059 33 S CB 1.452 64.150 63.200 -0.837 0.000 1.046 33 S HN 0.387 nan 8.310 nan 0.000 0.506 34 G N 2.776 111.467 108.800 -0.182 0.000 3.318 34 G HA2 0.103 4.063 3.960 -0.000 0.000 0.230 34 G HA3 0.103 4.063 3.960 -0.000 0.000 0.230 34 G C 0.134 174.984 174.900 -0.085 0.000 1.317 34 G CA -0.192 44.844 45.100 -0.107 0.000 1.197 34 G HN 0.692 nan 8.290 nan 0.000 0.514 35 E N 0.579 120.708 120.200 -0.119 0.000 2.415 35 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 35 E C 0.027 176.633 176.600 0.011 0.000 0.995 35 E CA 0.351 56.706 56.400 -0.075 0.000 0.915 35 E CB 1.207 30.822 29.700 -0.142 0.000 0.951 35 E HN 0.232 nan 8.360 nan 0.000 0.449 36 K N 4.465 124.897 120.400 0.053 0.000 2.296 36 K HA 0.055 4.375 4.320 -0.000 0.000 0.257 36 K C -0.176 176.517 176.600 0.154 0.000 1.088 36 K CA -0.353 55.990 56.287 0.094 0.000 0.980 36 K CB 0.049 32.578 32.500 0.047 0.000 1.430 36 K HN 0.517 nan 8.250 nan 0.000 0.441 37 H N 2.091 121.154 119.070 -0.012 0.000 2.896 37 H HA 0.349 4.905 4.556 -0.000 0.000 0.318 37 H C -1.114 174.172 175.328 -0.069 0.000 1.409 37 H CA -1.163 54.864 56.048 -0.034 0.000 1.328 37 H CB 0.592 30.339 29.762 -0.024 0.000 1.940 37 H HN 0.307 nan 8.280 nan 0.000 0.665 38 L N 2.368 123.345 121.223 -0.410 0.000 2.281 38 L HA 0.236 4.576 4.340 -0.000 0.000 0.285 38 L C 0.570 177.011 176.870 -0.716 0.000 1.074 38 L CA -0.653 53.878 54.840 -0.514 0.000 0.817 38 L CB 0.368 42.125 42.059 -0.504 0.000 1.168 38 L HN 0.484 nan 8.230 nan 0.000 0.434 39 R N 2.696 122.958 120.500 -0.396 0.000 2.655 39 R HA -0.165 4.175 4.340 -0.000 0.000 0.266 39 R C 0.655 177.007 176.300 0.087 0.000 0.981 39 R CA 0.501 56.511 56.100 -0.150 0.000 1.098 39 R CB -0.270 30.083 30.300 0.089 0.000 0.928 39 R HN 0.750 nan 8.270 nan 0.000 0.425 40 H N -1.849 117.298 119.070 0.128 0.000 3.538 40 H HA -0.257 4.299 4.556 -0.000 0.000 0.237 40 H C -0.377 175.048 175.328 0.162 0.000 1.048 40 H CA 2.277 58.491 56.048 0.277 0.000 1.204 40 H CB -1.630 28.239 29.762 0.177 0.000 1.226 40 H HN 0.827 nan 8.280 nan 0.000 0.318 41 H N -2.327 116.786 119.070 0.072 0.000 3.149 41 H HA 0.405 4.961 4.556 -0.000 0.000 0.334 41 H C -0.406 174.911 175.328 -0.018 0.000 1.000 41 H CA -1.016 54.938 56.048 -0.157 0.000 1.415 41 H CB 0.318 30.039 29.762 -0.068 0.000 1.819 41 H HN 0.025 nan 8.280 nan 0.000 0.486 42 I N 2.656 123.156 120.570 -0.115 0.000 2.748 42 I HA -0.236 3.934 4.170 -0.000 0.000 0.137 42 I C 1.192 177.412 176.117 0.172 0.000 0.885 42 I CA 1.821 63.147 61.300 0.042 0.000 2.768 42 I CB -1.043 36.967 38.000 0.017 0.000 0.569 42 I HN 1.031 nan 8.210 nan 0.000 0.352 43 T N 2.662 117.280 114.554 0.107 0.000 2.754 43 T HA 0.494 4.844 4.350 -0.000 0.000 0.286 43 T C 1.464 176.220 174.700 0.094 0.000 0.997 43 T CA -0.116 62.012 62.100 0.048 0.000 0.982 43 T CB 1.075 69.893 68.868 -0.084 0.000 1.027 43 T HN 0.764 nan 8.240 nan 0.000 0.529 44 A N 0.995 123.868 122.820 0.088 0.000 2.054 44 A HA -0.073 4.247 4.320 -0.000 0.000 0.223 44 A C 0.854 178.487 177.584 0.082 0.000 1.169 44 A CA 1.972 54.057 52.037 0.081 0.000 0.655 44 A CB -1.203 17.836 19.000 0.066 0.000 0.812 44 A HN 1.111 nan 8.150 nan 0.000 0.462 45 D N -5.947 114.519 120.400 0.110 0.000 3.036 45 D HA 0.418 5.058 4.640 -0.000 0.000 0.244 45 D C 0.445 176.773 176.300 0.047 0.000 1.337 45 D CA 0.431 54.484 54.000 0.088 0.000 0.829 45 D CB -0.233 40.626 40.800 0.097 0.000 1.478 45 D HN 0.789 nan 8.370 nan 0.000 0.570 46 G N -0.096 108.697 108.800 -0.012 0.000 2.299 46 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.237 46 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.237 46 G C -0.037 174.748 174.900 -0.193 0.000 1.027 46 G CA 0.003 45.016 45.100 -0.144 0.000 0.619 46 G HN 0.440 nan 8.290 nan 0.000 0.513 47 Y N -0.404 119.898 120.300 0.004 0.000 2.300 47 Y HA 0.646 5.196 4.550 -0.000 0.000 0.328 47 Y C 0.945 176.879 175.900 0.057 0.000 1.270 47 Y CA 0.415 58.518 58.100 0.005 0.000 1.352 47 Y CB 0.786 39.217 38.460 -0.049 0.000 1.286 47 Y HN 0.313 nan 8.280 nan 0.000 0.536 48 Y N -0.418 119.915 120.300 0.055 0.000 2.203 48 Y HA 0.349 4.899 4.550 -0.000 0.000 0.144 48 Y C 0.001 175.901 175.900 -0.000 0.000 2.089 48 Y CA -0.977 57.120 58.100 -0.004 0.000 1.391 48 Y CB 0.633 39.117 38.460 0.040 0.000 1.828 48 Y HN 0.258 nan 8.280 nan 0.000 0.271 49 R N 2.496 122.636 120.500 -0.600 0.000 4.556 49 R HA 0.275 4.615 4.340 -0.000 0.000 0.197 49 R C 0.289 176.482 176.300 -0.177 0.000 1.791 49 R CA 0.705 56.495 56.100 -0.516 0.000 1.526 49 R CB -0.302 29.619 30.300 -0.632 0.000 1.410 49 R HN 0.769 nan 8.270 nan 0.000 0.826 50 G N 1.343 110.102 108.800 -0.068 0.000 2.514 50 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.265 50 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.265 50 G C -0.328 174.631 174.900 0.098 0.000 1.150 50 G CA -0.226 44.885 45.100 0.018 0.000 0.959 50 G HN 0.529 nan 8.290 nan 0.000 0.556 51 R N -0.539 120.002 120.500 0.069 0.000 3.446 51 R HA -0.213 4.127 4.340 -0.000 0.000 0.615 51 R C 0.791 177.130 176.300 0.064 0.000 0.241 51 R CA 1.696 57.831 56.100 0.059 0.000 1.893 51 R CB -1.187 29.139 30.300 0.042 0.000 0.853 51 R HN 1.371 nan 8.270 nan 0.000 0.626 52 K N 0.720 121.086 120.400 -0.058 0.000 3.308 52 K HA 0.066 4.386 4.320 -0.000 0.000 0.160 52 K C -0.523 175.953 176.600 -0.206 0.000 1.001 52 K CA 0.546 56.648 56.287 -0.307 0.000 1.001 52 K CB 0.278 32.551 32.500 -0.379 0.000 0.660 52 K HN 0.432 nan 8.250 nan 0.000 0.399 53 V N 0.796 120.664 119.914 -0.075 0.000 2.611 53 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 53 V C 0.252 176.303 176.094 -0.072 0.000 1.006 53 V CA -0.000 62.277 62.300 -0.038 0.000 1.194 53 V CB -1.175 30.667 31.823 0.031 0.000 0.871 53 V HN 0.368 nan 8.190 nan 0.000 0.470 54 I N 2.700 123.226 120.570 -0.074 0.000 7.690 54 I HA -0.001 4.169 4.170 -0.000 0.000 0.126 54 I C 0.763 176.812 176.117 -0.113 0.000 1.844 54 I CA 1.182 62.439 61.300 -0.072 0.000 2.037 54 I CB -1.410 36.559 38.000 -0.051 0.000 3.696 54 I HN 1.306 nan 8.210 nan 0.000 0.169 55 A N 7.139 129.900 122.820 -0.099 0.000 2.291 55 A HA 0.526 4.846 4.320 -0.000 0.000 0.268 55 A C 0.960 178.495 177.584 -0.081 0.000 1.579 55 A CA 0.955 52.926 52.037 -0.110 0.000 0.854 55 A CB 0.052 19.009 19.000 -0.071 0.000 1.370 55 A HN 1.185 nan 8.150 nan 0.000 0.576 56 K N 0.000 120.369 120.400 -0.051 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.274 56.287 -0.022 0.000 0.000 56 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000