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 3i20_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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 V N 3.619 123.534 119.914 0.002 0.000 3.012 2 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 2 V C -0.162 175.933 176.094 0.002 0.000 1.166 2 V CA -0.310 61.991 62.300 0.002 0.000 0.974 2 V CB 2.120 33.944 31.823 0.002 0.000 1.040 2 V HN 1.510 nan 8.190 nan 0.000 0.428 3 Q N 4.029 123.831 119.800 0.003 0.000 2.375 3 Q HA -0.066 4.274 4.340 -0.000 0.000 0.344 3 Q C 0.215 176.217 176.000 0.002 0.000 1.169 3 Q CA 0.709 56.514 55.803 0.003 0.000 1.035 3 Q CB 0.569 29.308 28.738 0.003 0.000 1.222 3 Q HN 0.788 nan 8.270 nan 0.000 0.412 4 Q N 1.101 120.902 119.800 0.002 0.000 2.226 4 Q HA 0.005 4.344 4.340 -0.000 0.000 0.199 4 Q C -0.287 175.714 176.000 0.002 0.000 0.945 4 Q CA 0.886 56.690 55.803 0.002 0.000 0.861 4 Q CB 0.522 29.261 28.738 0.002 0.000 0.953 4 Q HN 0.700 nan 8.270 nan 0.000 0.490 5 N N 0.821 119.522 118.700 0.002 0.000 2.370 5 N HA 0.143 4.883 4.740 -0.000 0.000 0.303 5 N C -1.171 174.340 175.510 0.002 0.000 1.103 5 N CA -0.598 52.453 53.050 0.002 0.000 0.848 5 N CB 1.386 39.874 38.487 0.002 0.000 1.235 5 N HN -0.067 nan 8.380 nan 0.000 0.496 6 K N 1.982 122.383 120.400 0.002 0.000 2.402 6 K HA 0.198 4.518 4.320 -0.000 0.000 0.285 6 K C -2.131 174.470 176.600 0.002 0.000 1.054 6 K CA -1.029 55.260 56.287 0.002 0.000 1.001 6 K CB 0.012 32.513 32.500 0.001 0.000 0.946 6 K HN 0.325 nan 8.250 nan 0.000 0.473 7 P HA -0.047 nan 4.420 nan 0.000 0.270 7 P C -0.539 176.762 177.300 0.002 0.000 1.227 7 P CA -0.226 62.875 63.100 0.002 0.000 0.788 7 P CB 0.499 32.200 31.700 0.003 0.000 0.926 8 T N -1.316 113.239 114.554 0.001 0.000 2.849 8 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 8 T C 1.257 175.957 174.700 0.000 0.000 1.004 8 T CA -0.694 61.406 62.100 0.000 0.000 1.021 8 T CB 0.720 69.588 68.868 -0.000 0.000 1.013 8 T HN 0.460 nan 8.240 nan 0.000 0.527 9 R N 0.730 121.230 120.500 -0.001 0.000 2.237 9 R HA -0.027 4.313 4.340 -0.000 0.000 0.219 9 R C 1.808 178.106 176.300 -0.002 0.000 1.080 9 R CA 1.647 57.746 56.100 -0.001 0.000 0.995 9 R CB -1.034 29.265 30.300 -0.002 0.000 0.875 9 R HN 0.615 nan 8.270 nan 0.000 0.462 10 S N 0.175 115.873 115.700 -0.003 0.000 2.503 10 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 10 S C 1.668 176.266 174.600 -0.004 0.000 0.999 10 S CA 0.325 58.522 58.200 -0.005 0.000 0.914 10 S CB 0.055 63.252 63.200 -0.005 0.000 0.782 10 S HN 0.319 nan 8.310 nan 0.000 0.520 11 K N 2.002 122.401 120.400 -0.001 0.000 2.167 11 K HA 0.200 4.520 4.320 -0.000 0.000 0.203 11 K C 2.053 178.654 176.600 0.002 0.000 1.052 11 K CA 0.757 57.045 56.287 0.001 0.000 0.956 11 K CB -0.386 32.115 32.500 0.003 0.000 0.735 11 K HN 0.300 nan 8.250 nan 0.000 0.451 12 R N -0.226 120.275 120.500 0.002 0.000 2.196 12 R HA -0.178 4.161 4.340 -0.000 0.000 0.227 12 R C 2.124 178.424 176.300 0.000 0.000 1.108 12 R CA 2.331 58.432 56.100 0.003 0.000 0.884 12 R CB -1.250 29.050 30.300 0.001 0.000 0.839 12 R HN 0.392 nan 8.270 nan 0.000 0.431 13 G N 0.894 109.691 108.800 -0.004 0.000 2.679 13 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.222 13 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.222 13 G C 1.484 176.373 174.900 -0.017 0.000 1.164 13 G CA 1.735 46.829 45.100 -0.011 0.000 0.769 13 G HN 0.357 nan 8.290 nan 0.000 0.610 14 M N -0.363 119.228 119.600 -0.015 0.000 2.108 14 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 14 M C 2.608 178.903 176.300 -0.009 0.000 1.066 14 M CA 1.653 56.940 55.300 -0.021 0.000 1.107 14 M CB -0.450 32.144 32.600 -0.010 0.000 1.356 14 M HN 0.265 nan 8.290 nan 0.000 0.406 15 R N 0.604 121.110 120.500 0.009 0.000 2.193 15 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 15 R C 1.490 177.815 176.300 0.042 0.000 1.110 15 R CA 1.168 57.287 56.100 0.032 0.000 0.988 15 R CB 0.120 30.435 30.300 0.025 0.000 0.871 15 R HN 0.314 nan 8.270 nan 0.000 0.458 16 R N -0.582 119.928 120.500 0.017 0.000 2.432 16 R HA 0.071 4.411 4.340 -0.000 0.000 0.260 16 R C 1.745 178.039 176.300 -0.011 0.000 0.935 16 R CA 0.514 56.626 56.100 0.019 0.000 1.080 16 R CB 0.665 30.971 30.300 0.009 0.000 1.155 16 R HN 0.214 nan 8.270 nan 0.000 0.531 17 S N 0.127 115.783 115.700 -0.075 0.000 2.462 17 S HA -0.195 4.275 4.470 -0.000 0.000 0.243 17 S C 1.287 175.743 174.600 -0.240 0.000 1.003 17 S CA 1.063 59.152 58.200 -0.184 0.000 0.970 17 S CB -0.291 62.734 63.200 -0.292 0.000 0.762 17 S HN 0.431 nan 8.310 nan 0.000 0.510 18 H N 0.112 119.183 119.070 0.000 0.000 2.648 18 H HA 0.243 4.799 4.556 -0.000 0.000 0.265 18 H C 0.799 176.127 175.328 0.000 0.000 0.961 18 H CA 0.388 56.436 56.048 0.001 0.000 1.185 18 H CB -0.028 29.735 29.762 0.001 0.000 1.449 18 H HN 0.420 nan 8.280 nan 0.000 0.523 19 D N 1.480 121.936 120.400 0.094 0.000 2.350 19 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 19 D C 1.164 177.485 176.300 0.036 0.000 0.968 19 D CA 0.162 54.196 54.000 0.057 0.000 0.894 19 D CB 0.121 40.944 40.800 0.038 0.000 0.909 19 D HN 0.262 nan 8.370 nan 0.000 0.520 20 A N 0.275 123.112 122.820 0.028 0.000 2.448 20 A HA 0.315 4.635 4.320 -0.000 0.000 0.239 20 A C 0.355 177.951 177.584 0.020 0.000 1.080 20 A CA -0.110 51.937 52.037 0.016 0.000 0.779 20 A CB 0.251 19.256 19.000 0.008 0.000 1.026 20 A HN 0.156 nan 8.150 nan 0.000 0.499 21 L N 0.156 121.386 121.223 0.013 0.000 2.399 21 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 21 L C 0.548 177.423 176.870 0.008 0.000 1.089 21 L CA -0.447 54.400 54.840 0.011 0.000 0.802 21 L CB 1.234 43.297 42.059 0.006 0.000 1.180 21 L HN 0.631 nan 8.230 nan 0.000 0.454 22 T N 1.371 115.929 114.554 0.007 0.000 2.767 22 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 22 T C 0.125 174.824 174.700 -0.002 0.000 0.963 22 T CA -0.488 61.614 62.100 0.005 0.000 1.019 22 T CB 1.347 70.219 68.868 0.006 0.000 0.923 22 T HN 0.665 nan 8.240 nan 0.000 0.468 23 A N 3.485 126.302 122.820 -0.004 0.000 2.462 23 A HA 0.357 4.677 4.320 -0.000 0.000 0.243 23 A C 1.523 179.099 177.584 -0.014 0.000 1.076 23 A CA -0.471 51.561 52.037 -0.009 0.000 0.773 23 A CB 0.102 19.096 19.000 -0.010 0.000 1.010 23 A HN 0.753 nan 8.150 nan 0.000 0.493 24 V N 2.257 122.159 119.914 -0.020 0.000 2.229 24 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 24 V C 2.236 178.311 176.094 -0.032 0.000 1.042 24 V CA 2.900 65.183 62.300 -0.029 0.000 1.000 24 V CB -1.848 29.952 31.823 -0.039 0.000 0.637 24 V HN 1.902 nan 8.190 nan 0.000 0.446 25 T N -3.848 110.685 114.554 -0.035 0.000 8.466 25 T HA -0.360 3.990 4.350 -0.000 0.000 0.319 25 T C 1.118 175.790 174.700 -0.047 0.000 2.022 25 T CA 1.720 63.799 62.100 -0.035 0.000 3.147 25 T CB -2.056 66.798 68.868 -0.024 0.000 2.153 25 T HN 0.497 nan 8.240 nan 0.000 1.109 26 S N 0.711 116.376 115.700 -0.058 0.000 2.540 26 S HA 0.563 5.033 4.470 -0.000 0.000 0.218 26 S C 0.879 175.409 174.600 -0.116 0.000 0.977 26 S CA -0.161 57.995 58.200 -0.073 0.000 0.918 26 S CB -0.398 62.767 63.200 -0.058 0.000 0.806 26 S HN 0.841 nan 8.310 nan 0.000 0.496 27 L N 1.184 122.334 121.223 -0.122 0.000 2.475 27 L HA 0.715 5.055 4.340 -0.000 0.000 0.253 27 L C -0.481 176.267 176.870 -0.203 0.000 1.198 27 L CA -0.481 54.252 54.840 -0.178 0.000 0.814 27 L CB 0.889 42.869 42.059 -0.132 0.000 1.134 27 L HN 0.193 nan 8.230 nan 0.000 0.478 28 S N -0.145 115.363 115.700 -0.321 0.000 2.570 28 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 28 S C -0.707 173.783 174.600 -0.183 0.000 1.149 28 S CA -0.918 57.126 58.200 -0.260 0.000 0.837 28 S CB 1.434 64.474 63.200 -0.267 0.000 1.124 28 S HN 0.551 nan 8.310 nan 0.000 0.465 29 V N 1.448 121.350 119.914 -0.020 0.000 2.607 29 V HA 0.364 4.484 4.120 -0.000 0.000 0.289 29 V C 0.055 176.248 176.094 0.166 0.000 1.053 29 V CA -0.301 62.049 62.300 0.082 0.000 0.996 29 V CB 1.234 33.073 31.823 0.027 0.000 0.995 29 V HN 0.983 nan 8.190 nan 0.000 0.476 30 D N 2.476 122.979 120.400 0.172 0.000 2.264 30 D HA 0.209 4.848 4.640 -0.000 0.000 0.250 30 D C 1.279 177.579 176.300 0.001 0.000 1.113 30 D CA -0.387 53.659 54.000 0.077 0.000 0.871 30 D CB 1.194 41.973 40.800 -0.034 0.000 1.167 30 D HN 0.628 nan 8.370 nan 0.000 0.447 31 K N 1.176 121.577 120.400 0.001 0.000 2.152 31 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 31 K C 1.125 177.699 176.600 -0.043 0.000 1.048 31 K CA 1.278 57.556 56.287 -0.015 0.000 0.933 31 K CB -0.244 32.252 32.500 -0.007 0.000 0.721 31 K HN 0.310 nan 8.250 nan 0.000 0.447 32 T N 0.562 115.076 114.554 -0.067 0.000 2.939 32 T HA -0.035 4.315 4.350 -0.000 0.000 0.254 32 T C 1.222 175.784 174.700 -0.230 0.000 1.041 32 T CA 0.710 62.747 62.100 -0.105 0.000 1.142 32 T CB 0.075 68.919 68.868 -0.041 0.000 0.874 32 T HN 0.479 nan 8.240 nan 0.000 0.452 33 S N 0.272 115.759 115.700 -0.355 0.000 2.718 33 S HA 0.680 5.150 4.470 -0.000 0.000 0.300 33 S C 1.450 175.942 174.600 -0.179 0.000 1.117 33 S CA -0.310 57.664 58.200 -0.377 0.000 1.002 33 S CB 1.415 64.201 63.200 -0.691 0.000 1.092 33 S HN 0.222 nan 8.310 nan 0.000 0.542 34 G N 0.454 109.175 108.800 -0.132 0.000 2.844 34 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 34 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 34 G C -0.167 174.712 174.900 -0.035 0.000 1.368 34 G CA 0.647 45.709 45.100 -0.063 0.000 0.815 34 G HN 0.958 nan 8.290 nan 0.000 0.649 35 E N 0.499 120.688 120.200 -0.019 0.000 3.210 35 E HA -0.137 4.213 4.350 -0.000 0.000 0.292 35 E C 0.095 176.754 176.600 0.098 0.000 1.931 35 E CA 0.871 57.287 56.400 0.027 0.000 1.111 35 E CB -0.328 29.373 29.700 0.002 0.000 0.794 35 E HN 0.584 nan 8.360 nan 0.000 0.342 36 K N 1.538 121.993 120.400 0.092 0.000 2.118 36 K HA 0.476 4.796 4.320 -0.000 0.000 0.240 36 K C 0.342 177.070 176.600 0.213 0.000 1.035 36 K CA -0.169 56.183 56.287 0.108 0.000 0.899 36 K CB 0.526 33.043 32.500 0.029 0.000 1.085 36 K HN 0.724 nan 8.250 nan 0.000 0.498 37 H N -2.592 116.488 119.070 0.017 0.000 3.016 37 H HA 0.202 4.758 4.556 -0.000 0.000 0.289 37 H C -1.311 174.020 175.328 0.006 0.000 1.224 37 H CA -0.954 55.113 56.048 0.032 0.000 1.485 37 H CB -0.190 29.631 29.762 0.097 0.000 1.999 37 H HN 0.296 nan 8.280 nan 0.000 0.511 38 L N 2.187 123.372 121.223 -0.063 0.000 2.529 38 L HA 0.095 4.435 4.340 -0.000 0.000 0.287 38 L C 1.332 178.178 176.870 -0.040 0.000 1.241 38 L CA -0.007 54.729 54.840 -0.172 0.000 0.857 38 L CB 0.151 41.941 42.059 -0.448 0.000 1.113 38 L HN 0.688 nan 8.230 nan 0.000 0.504 39 R N 1.374 121.815 120.500 -0.098 0.000 2.734 39 R HA -0.024 4.316 4.340 -0.000 0.000 0.266 39 R C 0.307 176.731 176.300 0.205 0.000 1.044 39 R CA 0.076 56.124 56.100 -0.086 0.000 1.128 39 R CB 0.050 30.185 30.300 -0.275 0.000 1.010 39 R HN 0.769 nan 8.270 nan 0.000 0.461 40 H N -1.254 118.083 119.070 0.444 0.000 2.884 40 H HA -0.241 4.315 4.556 -0.000 0.000 0.289 40 H C -0.743 174.763 175.328 0.297 0.000 1.142 40 H CA 1.083 57.418 56.048 0.479 0.000 1.158 40 H CB -1.554 28.365 29.762 0.262 0.000 1.325 40 H HN 0.620 nan 8.280 nan 0.000 0.366 41 H N -0.992 118.300 119.070 0.371 0.000 2.737 41 H HA 0.427 4.983 4.556 -0.000 0.000 0.358 41 H C 0.241 175.611 175.328 0.070 0.000 1.187 41 H CA -1.001 55.123 56.048 0.126 0.000 1.221 41 H CB 0.784 30.641 29.762 0.159 0.000 1.799 41 H HN -0.010 nan 8.280 nan 0.000 0.568 42 I N 1.796 122.393 120.570 0.046 0.000 2.441 42 I HA 0.036 4.206 4.170 -0.000 0.000 0.287 42 I C 1.204 177.387 176.117 0.110 0.000 1.049 42 I CA -0.308 61.003 61.300 0.020 0.000 1.381 42 I CB 0.301 38.273 38.000 -0.047 0.000 1.409 42 I HN 0.720 nan 8.210 nan 0.000 0.523 43 T N 2.939 117.540 114.554 0.079 0.000 2.748 43 T HA 0.295 4.645 4.350 -0.000 0.000 0.304 43 T C 1.277 176.044 174.700 0.112 0.000 1.041 43 T CA 0.031 62.194 62.100 0.105 0.000 1.033 43 T CB 0.741 69.657 68.868 0.080 0.000 0.995 43 T HN 0.626 nan 8.240 nan 0.000 0.536 44 A N 0.375 123.259 122.820 0.106 0.000 2.121 44 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 44 A C 1.698 179.336 177.584 0.091 0.000 1.154 44 A CA 1.215 53.302 52.037 0.085 0.000 0.679 44 A CB -0.627 18.414 19.000 0.069 0.000 0.795 44 A HN 0.854 nan 8.150 nan 0.000 0.458 45 D N -1.963 118.523 120.400 0.142 0.000 2.369 45 D HA 0.340 4.980 4.640 -0.000 0.000 0.211 45 D C 1.134 177.533 176.300 0.165 0.000 1.077 45 D CA 1.066 55.175 54.000 0.182 0.000 0.842 45 D CB 0.469 41.422 40.800 0.255 0.000 0.947 45 D HN 0.489 nan 8.370 nan 0.000 0.509 46 G N -0.082 108.784 108.800 0.110 0.000 2.138 46 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.193 46 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.193 46 G C -0.284 174.549 174.900 -0.112 0.000 0.998 46 G CA -0.533 44.545 45.100 -0.036 0.000 0.668 46 G HN 0.237 nan 8.290 nan 0.000 0.516 47 Y N -0.591 119.714 120.300 0.008 0.000 2.419 47 Y HA 0.698 5.248 4.550 -0.000 0.000 0.328 47 Y C 0.108 176.038 175.900 0.049 0.000 1.162 47 Y CA -1.056 57.051 58.100 0.012 0.000 1.174 47 Y CB 1.606 40.053 38.460 -0.021 0.000 1.228 47 Y HN 0.229 nan 8.280 nan 0.000 0.473 48 Y N 2.728 123.047 120.300 0.032 0.000 2.278 48 Y HA 0.340 4.890 4.550 -0.000 0.000 0.328 48 Y C -0.749 175.157 175.900 0.010 0.000 1.166 48 Y CA -1.358 56.719 58.100 -0.038 0.000 1.211 48 Y CB 0.570 39.018 38.460 -0.020 0.000 1.167 48 Y HN 0.742 nan 8.280 nan 0.000 0.434 49 R N 3.780 124.080 120.500 -0.334 0.000 3.084 49 R HA -0.190 4.150 4.340 -0.000 0.000 0.258 49 R C 0.679 176.933 176.300 -0.077 0.000 0.914 49 R CA 0.937 56.887 56.100 -0.250 0.000 0.646 49 R CB -1.872 28.192 30.300 -0.393 0.000 1.330 49 R HN 1.350 nan 8.270 nan 0.000 0.465 50 G N 0.630 109.432 108.800 0.003 0.000 2.598 50 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 50 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 50 G C -0.164 174.833 174.900 0.161 0.000 1.289 50 G CA 0.564 45.715 45.100 0.086 0.000 0.926 50 G HN 0.892 nan 8.290 nan 0.000 0.567 51 R N -1.971 118.627 120.500 0.163 0.000 1.270 51 R HA -0.128 4.212 4.340 -0.000 0.000 0.409 51 R C -0.127 176.164 176.300 -0.015 0.000 1.343 51 R CA 1.059 57.209 56.100 0.084 0.000 1.285 51 R CB -0.168 30.154 30.300 0.038 0.000 3.625 51 R HN 0.988 nan 8.270 nan 0.000 0.485 52 K N 5.166 125.450 120.400 -0.193 0.000 2.184 52 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 52 K C 0.320 176.750 176.600 -0.285 0.000 1.119 52 K CA -0.224 55.727 56.287 -0.559 0.000 0.991 52 K CB 0.307 32.484 32.500 -0.538 0.000 1.522 52 K HN 0.405 nan 8.250 nan 0.000 0.405 53 V N 0.855 120.648 119.914 -0.201 0.000 3.799 53 V HA 0.339 4.459 4.120 -0.000 0.000 0.273 53 V C 0.489 176.502 176.094 -0.134 0.000 0.973 53 V CA -0.912 61.326 62.300 -0.104 0.000 0.979 53 V CB -0.048 31.760 31.823 -0.025 0.000 1.242 53 V HN 0.604 nan 8.190 nan 0.000 0.426 54 I N 0.149 120.666 120.570 -0.088 0.000 2.999 54 I HA -0.270 3.900 4.170 -0.000 0.000 0.126 54 I C 1.536 177.597 176.117 -0.093 0.000 0.912 54 I CA 1.061 62.313 61.300 -0.079 0.000 2.775 54 I CB -1.926 36.033 38.000 -0.068 0.000 0.783 54 I HN 1.095 nan 8.210 nan 0.000 0.349 55 A N 6.865 129.642 122.820 -0.071 0.000 1.940 55 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 55 A C 1.350 178.904 177.584 -0.050 0.000 1.176 55 A CA 1.549 53.547 52.037 -0.065 0.000 0.631 55 A CB 0.027 19.001 19.000 -0.043 0.000 0.814 55 A HN 0.729 nan 8.150 nan 0.000 0.446 56 K N 0.000 120.378 120.400 -0.037 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 56 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000