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 2otj_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TGAGTPSQGK KNTTTHTKCR RCGEKSYHTK KKVCSSCGFG KSAKRRDYEW DATA SEQUENCE QSKAGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 G N 0.630 109.431 108.800 0.001 0.000 2.491 2 G HA2 0.476 4.436 3.960 0.000 0.000 0.242 2 G HA3 0.476 4.436 3.960 0.000 0.000 0.242 2 G C 1.024 175.924 174.900 0.001 0.000 1.266 2 G CA -0.020 45.081 45.100 0.001 0.000 0.844 2 G HN 1.018 nan 8.290 nan 0.000 0.571 3 A N 1.785 124.606 122.820 0.001 0.000 2.169 3 A HA 0.373 4.693 4.320 0.000 0.000 0.212 3 A C 1.832 179.418 177.584 0.003 0.000 1.153 3 A CA 1.358 53.396 52.037 0.002 0.000 0.756 3 A CB -0.272 18.728 19.000 0.001 0.000 0.813 3 A HN 0.898 nan 8.150 nan 0.000 0.471 4 G N -0.918 107.883 108.800 0.002 0.000 3.311 4 G HA2 0.215 4.175 3.960 0.000 0.000 0.169 4 G HA3 0.215 4.175 3.960 0.000 0.000 0.169 4 G C 1.217 176.119 174.900 0.003 0.000 1.852 4 G CA 0.921 46.023 45.100 0.002 0.000 1.010 4 G HN 0.201 nan 8.290 nan 0.000 0.530 5 T N 2.658 117.214 114.554 0.003 0.000 2.653 5 T HA -0.122 4.228 4.350 0.000 0.000 0.268 5 T C 0.100 174.802 174.700 0.003 0.000 1.035 5 T CA 2.082 64.183 62.100 0.003 0.000 1.154 5 T CB -1.094 67.775 68.868 0.003 0.000 0.862 5 T HN 0.359 nan 8.240 nan 0.000 0.441 6 P HA 0.045 nan 4.420 nan 0.000 0.218 6 P C 1.207 178.509 177.300 0.003 0.000 1.149 6 P CA 1.006 64.108 63.100 0.003 0.000 0.817 6 P CB -0.094 31.607 31.700 0.002 0.000 0.785 7 S N -0.351 115.351 115.700 0.003 0.000 2.603 7 S HA 0.024 4.494 4.470 0.000 0.000 0.220 7 S C 1.677 176.281 174.600 0.005 0.000 0.967 7 S CA 0.333 58.536 58.200 0.004 0.000 0.920 7 S CB -0.333 62.869 63.200 0.004 0.000 0.773 7 S HN 0.168 nan 8.310 nan 0.000 0.529 8 Q N 0.460 120.263 119.800 0.005 0.000 2.354 8 Q HA 0.164 4.504 4.340 0.000 0.000 0.203 8 Q C 2.188 178.192 176.000 0.006 0.000 0.933 8 Q CA 0.689 56.496 55.803 0.006 0.000 0.901 8 Q CB -0.790 27.952 28.738 0.006 0.000 1.007 8 Q HN 0.555 nan 8.270 nan 0.000 0.495 9 G N 1.238 110.041 108.800 0.005 0.000 2.471 9 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 9 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 9 G C 1.299 176.201 174.900 0.004 0.000 1.125 9 G CA 0.283 45.386 45.100 0.004 0.000 0.775 9 G HN 0.278 nan 8.290 nan 0.000 0.548 10 K N 0.213 120.616 120.400 0.005 0.000 2.444 10 K HA 0.090 4.410 4.320 0.000 0.000 0.193 10 K C 0.454 177.057 176.600 0.005 0.000 1.024 10 K CA 0.054 56.344 56.287 0.005 0.000 1.077 10 K CB 0.286 32.789 32.500 0.005 0.000 0.833 10 K HN 0.151 nan 8.250 nan 0.000 0.517 11 K N 2.794 123.197 120.400 0.006 0.000 2.121 11 K HA 0.019 4.339 4.320 0.000 0.000 0.235 11 K C 0.202 176.805 176.600 0.005 0.000 1.200 11 K CA -0.052 56.239 56.287 0.007 0.000 1.115 11 K CB -0.123 32.383 32.500 0.010 0.000 1.474 11 K HN 0.170 nan 8.250 nan 0.000 0.295 12 N N -0.284 118.417 118.700 0.003 0.000 2.241 12 N HA -0.009 4.731 4.740 0.000 0.000 0.238 12 N C -0.561 174.947 175.510 -0.003 0.000 1.244 12 N CA -0.401 52.650 53.050 0.001 0.000 0.880 12 N CB 0.630 39.118 38.487 0.002 0.000 1.179 12 N HN -0.089 nan 8.380 nan 0.000 0.513 13 T N 0.662 115.212 114.554 -0.007 0.000 2.889 13 T HA 0.325 4.675 4.350 0.000 0.000 0.291 13 T C -0.301 174.380 174.700 -0.032 0.000 0.995 13 T CA 0.224 62.314 62.100 -0.017 0.000 1.092 13 T CB 1.247 70.106 68.868 -0.015 0.000 0.954 13 T HN 0.052 nan 8.240 nan 0.000 0.506 14 T N 2.612 117.139 114.554 -0.045 0.000 2.767 14 T HA 0.458 4.808 4.350 0.000 0.000 0.284 14 T C 1.203 175.812 174.700 -0.152 0.000 0.973 14 T CA -0.637 61.423 62.100 -0.067 0.000 0.996 14 T CB 1.125 69.969 68.868 -0.039 0.000 0.927 14 T HN 0.854 nan 8.240 nan 0.000 0.456 15 T N -0.456 113.948 114.554 -0.249 0.000 3.447 15 T HA 0.178 4.528 4.350 0.000 0.000 0.218 15 T C 0.420 174.745 174.700 -0.625 0.000 0.972 15 T CA -0.286 61.430 62.100 -0.640 0.000 1.264 15 T CB -0.192 68.130 68.868 -0.909 0.000 1.284 15 T HN 0.545 nan 8.240 nan 0.000 0.361 16 H N 3.449 122.350 119.070 -0.280 0.000 2.848 16 H HA 0.499 5.055 4.556 0.000 0.000 0.317 16 H C 0.280 175.604 175.328 -0.008 0.000 1.046 16 H CA 0.755 56.744 56.048 -0.098 0.000 1.470 16 H CB 0.517 30.264 29.762 -0.025 0.000 1.483 16 H HN 0.711 nan 8.280 nan 0.000 0.548 17 T N -0.220 114.435 114.554 0.170 0.000 2.887 17 T HA 0.305 4.655 4.350 0.000 0.000 0.292 17 T C -0.022 174.798 174.700 0.201 0.000 1.087 17 T CA -1.370 60.829 62.100 0.165 0.000 1.009 17 T CB 2.218 71.179 68.868 0.156 0.000 1.203 17 T HN 0.315 nan 8.240 nan 0.000 0.518 18 K N 0.578 121.054 120.400 0.126 0.000 2.466 18 K HA 0.177 4.497 4.320 0.000 0.000 0.278 18 K C -0.051 176.596 176.600 0.080 0.000 1.048 18 K CA -0.285 56.054 56.287 0.087 0.000 1.088 18 K CB -0.466 32.058 32.500 0.041 0.000 0.884 18 K HN 0.781 nan 8.250 nan 0.000 0.478 19 C N 6.224 125.571 119.300 0.078 0.000 2.499 19 C HA 0.270 4.730 4.460 0.000 0.000 0.386 19 C C 1.838 176.739 174.990 -0.148 0.000 1.293 19 C CA -0.593 58.430 59.018 0.009 0.000 1.884 19 C CB -0.049 27.773 27.740 0.137 0.000 2.509 19 C HN 1.118 nan 8.230 nan 0.000 0.566 20 R N 2.679 123.009 120.500 -0.283 0.000 2.117 20 R HA -0.128 4.212 4.340 0.000 0.000 0.243 20 R C 2.427 178.464 176.300 -0.440 0.000 1.143 20 R CA 1.813 57.720 56.100 -0.323 0.000 0.968 20 R CB -0.216 29.895 30.300 -0.315 0.000 0.863 20 R HN 0.838 nan 8.270 nan 0.000 0.444 21 R N -0.064 120.023 120.500 -0.689 0.000 2.052 21 R HA -0.087 4.253 4.340 0.000 0.000 0.224 21 R C 2.410 178.543 176.300 -0.278 0.000 1.149 21 R CA 1.706 57.435 56.100 -0.618 0.000 0.962 21 R CB -0.259 29.481 30.300 -0.934 0.000 0.856 21 R HN 0.474 nan 8.270 nan 0.000 0.433 22 C N -1.717 117.482 119.300 -0.168 0.000 2.780 22 C HA 0.484 4.944 4.460 0.000 0.000 0.267 22 C C 1.552 176.513 174.990 -0.049 0.000 1.266 22 C CA 0.177 59.150 59.018 -0.074 0.000 1.709 22 C CB 0.059 27.791 27.740 -0.013 0.000 1.975 22 C HN 0.735 nan 8.230 nan 0.000 0.582 23 G N 0.543 109.312 108.800 -0.052 0.000 2.199 23 G HA2 -0.174 3.786 3.960 0.000 0.000 0.254 23 G HA3 -0.174 3.786 3.960 0.000 0.000 0.254 23 G C -0.225 174.680 174.900 0.007 0.000 0.982 23 G CA 0.472 45.555 45.100 -0.028 0.000 0.632 23 G HN 0.630 nan 8.290 nan 0.000 0.529 24 E N 0.391 120.610 120.200 0.031 0.000 2.343 24 E HA 0.270 4.620 4.350 0.000 0.000 0.269 24 E C 0.537 177.188 176.600 0.086 0.000 1.047 24 E CA -0.574 55.857 56.400 0.052 0.000 0.874 24 E CB 1.060 30.796 29.700 0.059 0.000 1.033 24 E HN 0.376 nan 8.360 nan 0.000 0.409 25 K N 1.602 122.049 120.400 0.078 0.000 2.449 25 K HA 0.103 4.423 4.320 0.000 0.000 0.237 25 K C -0.383 176.303 176.600 0.144 0.000 1.265 25 K CA 0.177 56.529 56.287 0.107 0.000 1.193 25 K CB -0.289 32.256 32.500 0.075 0.000 1.515 25 K HN 0.171 nan 8.250 nan 0.000 0.259 26 S N 1.361 117.187 115.700 0.209 0.000 2.900 26 S HA 0.015 4.485 4.470 0.000 0.000 0.253 26 S C -0.890 173.968 174.600 0.431 0.000 1.029 26 S CA -0.505 57.858 58.200 0.271 0.000 1.096 26 S CB -0.016 63.281 63.200 0.161 0.000 1.067 26 S HN 0.514 nan 8.310 nan 0.000 0.610 27 Y N 3.552 123.993 120.300 0.236 0.000 2.585 27 Y HA 0.312 4.862 4.550 0.000 0.000 0.354 27 Y C 0.367 176.348 175.900 0.135 0.000 1.024 27 Y CA -1.037 57.186 58.100 0.205 0.000 1.321 27 Y CB -0.389 38.180 38.460 0.182 0.000 1.151 27 Y HN 0.264 nan 8.280 nan 0.000 0.525 28 H N 4.078 122.940 119.070 -0.346 0.000 3.215 28 H HA 0.018 4.574 4.556 0.000 0.000 0.253 28 H C 1.474 176.493 175.328 -0.515 0.000 1.102 28 H CA 0.698 56.455 56.048 -0.485 0.000 1.482 28 H CB 0.809 30.285 29.762 -0.477 0.000 1.542 28 H HN 0.836 nan 8.280 nan 0.000 0.498 29 T N 3.236 117.634 114.554 -0.260 0.000 3.025 29 T HA -0.091 4.259 4.350 0.000 0.000 0.270 29 T C 1.560 176.242 174.700 -0.030 0.000 1.126 29 T CA 1.381 63.420 62.100 -0.101 0.000 1.105 29 T CB 0.008 68.875 68.868 -0.002 0.000 0.884 29 T HN 0.626 nan 8.240 nan 0.000 0.522 30 K N -0.243 120.220 120.400 0.105 0.000 2.244 30 K HA 0.166 4.486 4.320 0.000 0.000 0.200 30 K C 2.177 178.780 176.600 0.005 0.000 1.052 30 K CA 0.508 56.855 56.287 0.101 0.000 0.980 30 K CB 0.249 32.847 32.500 0.164 0.000 0.838 30 K HN 0.221 nan 8.250 nan 0.000 0.481 31 K N 0.544 120.913 120.400 -0.051 0.000 2.323 31 K HA 0.077 4.397 4.320 0.000 0.000 0.197 31 K C -0.077 176.396 176.600 -0.212 0.000 1.043 31 K CA 0.134 56.290 56.287 -0.218 0.000 0.997 31 K CB 0.433 32.689 32.500 -0.406 0.000 0.807 31 K HN -0.157 nan 8.250 nan 0.000 0.497 32 K N 0.371 120.586 120.400 -0.308 0.000 3.071 32 K HA -0.137 4.183 4.320 0.000 0.000 0.265 32 K C -1.007 175.350 176.600 -0.405 0.000 1.060 32 K CA 0.453 56.492 56.287 -0.415 0.000 0.767 32 K CB -2.372 30.071 32.500 -0.094 0.000 1.241 32 K HN 0.053 nan 8.250 nan 0.000 0.486 33 V N 0.147 119.791 119.914 -0.451 0.000 2.686 33 V HA 0.243 4.363 4.120 0.000 0.000 0.306 33 V C 0.170 176.225 176.094 -0.065 0.000 1.065 33 V CA -1.189 61.006 62.300 -0.176 0.000 0.894 33 V CB 2.406 34.166 31.823 -0.104 0.000 1.004 33 V HN 0.421 nan 8.190 nan 0.000 0.424 34 C N 4.089 123.507 119.300 0.196 0.000 2.415 34 C HA 0.379 4.839 4.460 0.000 0.000 0.369 34 C C 1.996 177.126 174.990 0.234 0.000 1.279 34 C CA 0.370 59.582 59.018 0.323 0.000 1.886 34 C CB 0.438 28.462 27.740 0.473 0.000 2.468 34 C HN 1.114 nan 8.230 nan 0.000 0.553 35 S N 3.340 119.188 115.700 0.246 0.000 2.489 35 S HA -0.082 4.388 4.470 0.000 0.000 0.228 35 S C 1.666 176.369 174.600 0.172 0.000 0.995 35 S CA 1.333 59.655 58.200 0.203 0.000 0.934 35 S CB -0.128 63.197 63.200 0.208 0.000 0.771 35 S HN 0.845 nan 8.310 nan 0.000 0.522 36 S N 0.712 116.512 115.700 0.166 0.000 2.384 36 S HA -0.008 4.462 4.470 0.000 0.000 0.217 36 S C 2.015 176.687 174.600 0.119 0.000 1.041 36 S CA 0.749 59.026 58.200 0.129 0.000 0.948 36 S CB -0.579 62.682 63.200 0.102 0.000 0.872 36 S HN 0.878 nan 8.310 nan 0.000 0.512 37 C N 0.462 119.843 119.300 0.136 0.000 2.799 37 C HA 0.674 5.134 4.460 0.000 0.000 0.267 37 C C 1.857 176.929 174.990 0.137 0.000 1.257 37 C CA 0.231 59.315 59.018 0.110 0.000 1.702 37 C CB -0.658 27.136 27.740 0.091 0.000 1.934 37 C HN 0.862 nan 8.230 nan 0.000 0.594 38 G N 0.303 109.210 108.800 0.179 0.000 2.179 38 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 38 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 38 G C -0.137 174.887 174.900 0.207 0.000 0.977 38 G CA 0.238 45.435 45.100 0.163 0.000 0.641 38 G HN 0.804 nan 8.290 nan 0.000 0.533 39 F N 1.654 121.672 119.950 0.113 0.000 2.608 39 F HA 0.401 4.928 4.527 0.000 0.000 0.380 39 F C 1.546 177.456 175.800 0.184 0.000 1.083 39 F CA 1.358 59.435 58.000 0.129 0.000 1.266 39 F CB 0.562 39.640 39.000 0.131 0.000 1.076 39 F HN 1.169 nan 8.300 nan 0.000 0.574 40 G N 4.612 113.126 108.800 -0.477 0.000 2.258 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.233 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.233 40 G C 1.137 175.948 174.900 -0.148 0.000 1.006 40 G CA 0.442 45.302 45.100 -0.401 0.000 0.620 40 G HN 0.767 nan 8.290 nan 0.000 0.511 41 K N 0.017 120.384 120.400 -0.054 0.000 2.344 41 K HA 0.422 4.742 4.320 0.000 0.000 0.200 41 K C 0.696 177.302 176.600 0.011 0.000 1.132 41 K CA 1.083 57.362 56.287 -0.013 0.000 0.935 41 K CB 0.486 32.997 32.500 0.019 0.000 1.089 41 K HN 0.449 nan 8.250 nan 0.000 0.496 42 S N -0.724 114.999 115.700 0.039 0.000 2.521 42 S HA 0.559 5.029 4.470 0.000 0.000 0.295 42 S C 0.295 174.937 174.600 0.069 0.000 1.098 42 S CA -0.277 57.950 58.200 0.045 0.000 0.999 42 S CB 1.836 65.059 63.200 0.039 0.000 1.034 42 S HN 0.293 nan 8.310 nan 0.000 0.483 43 A N 4.654 127.506 122.820 0.053 0.000 1.930 43 A HA 0.146 4.466 4.320 0.000 0.000 0.217 43 A C 0.933 178.549 177.584 0.052 0.000 1.175 43 A CA 1.008 53.084 52.037 0.064 0.000 0.627 43 A CB -0.381 18.644 19.000 0.041 0.000 0.815 43 A HN 0.776 nan 8.150 nan 0.000 0.443 44 K N 0.466 120.881 120.400 0.025 0.000 2.202 44 K HA 0.263 4.583 4.320 0.000 0.000 0.264 44 K C -0.262 176.337 176.600 -0.001 0.000 1.010 44 K CA -0.616 55.670 56.287 -0.000 0.000 0.940 44 K CB 0.466 32.952 32.500 -0.025 0.000 0.983 44 K HN 0.158 nan 8.250 nan 0.000 0.475 45 R N 2.379 122.865 120.500 -0.024 0.000 2.442 45 R HA 0.038 4.378 4.340 0.000 0.000 0.291 45 R C 0.260 176.506 176.300 -0.090 0.000 1.069 45 R CA -0.103 55.978 56.100 -0.031 0.000 1.022 45 R CB 0.455 30.730 30.300 -0.041 0.000 0.976 45 R HN 0.584 nan 8.270 nan 0.000 0.443 46 R N 2.353 122.812 120.500 -0.070 0.000 2.458 46 R HA -0.066 4.274 4.340 0.000 0.000 0.303 46 R C -0.898 175.241 176.300 -0.268 0.000 1.013 46 R CA 0.615 56.619 56.100 -0.159 0.000 1.026 46 R CB 0.149 30.454 30.300 0.008 0.000 0.948 46 R HN 0.709 nan 8.270 nan 0.000 0.417 47 D N 3.814 123.872 120.400 -0.569 0.000 2.871 47 D HA 0.196 4.836 4.640 0.000 0.000 0.209 47 D C -1.863 173.942 176.300 -0.824 0.000 1.292 47 D CA -0.444 53.248 54.000 -0.514 0.000 0.869 47 D CB 0.602 41.229 40.800 -0.288 0.000 1.663 47 D HN 0.408 nan 8.370 nan 0.000 0.557 48 Y N 1.349 121.362 120.300 -0.478 0.000 2.562 48 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 48 Y C 1.353 176.893 175.900 -0.599 0.000 1.025 48 Y CA -0.909 56.788 58.100 -0.671 0.000 1.082 48 Y CB 1.763 39.372 38.460 -1.418 0.000 1.264 48 Y HN 0.308 nan 8.280 nan 0.000 0.478 49 E N 1.465 121.521 120.200 -0.240 0.000 2.274 49 E HA -0.113 4.237 4.350 0.000 0.000 0.194 49 E C 1.530 178.116 176.600 -0.023 0.000 0.996 49 E CA 0.750 57.091 56.400 -0.098 0.000 0.840 49 E CB -0.087 29.618 29.700 0.009 0.000 0.772 49 E HN 0.845 nan 8.360 nan 0.000 0.491 50 W N 0.804 122.165 121.300 0.103 0.000 3.077 50 W HA 0.065 4.725 4.660 0.000 0.000 0.245 50 W C 0.561 177.114 176.519 0.057 0.000 1.316 50 W CA -0.109 57.272 57.345 0.059 0.000 1.537 50 W CB -0.486 28.991 29.460 0.028 0.000 1.131 50 W HN 0.021 nan 8.180 nan 0.000 0.695 51 Q N 1.775 121.564 119.800 -0.018 0.000 2.415 51 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 51 Q C 0.617 176.655 176.000 0.064 0.000 0.946 51 Q CA 0.644 56.458 55.803 0.018 0.000 0.951 51 Q CB 0.179 28.816 28.738 -0.167 0.000 1.026 51 Q HN 0.237 nan 8.270 nan 0.000 0.510 52 S N -1.316 114.433 115.700 0.082 0.000 2.565 52 S HA 0.386 4.856 4.470 0.000 0.000 0.269 52 S C -0.938 173.710 174.600 0.080 0.000 1.153 52 S CA -1.237 57.001 58.200 0.064 0.000 0.835 52 S CB 1.612 64.827 63.200 0.025 0.000 1.122 52 S HN -0.172 nan 8.310 nan 0.000 0.462 53 K N 1.091 121.528 120.400 0.062 0.000 2.485 53 K HA 0.273 4.593 4.320 0.000 0.000 0.277 53 K C 1.703 178.334 176.600 0.053 0.000 0.990 53 K CA 0.572 56.893 56.287 0.057 0.000 0.994 53 K CB 0.374 32.898 32.500 0.040 0.000 0.906 53 K HN 0.853 nan 8.250 nan 0.000 0.488 54 A N 3.178 126.031 122.820 0.056 0.000 1.927 54 A HA -0.156 4.164 4.320 0.000 0.000 0.220 54 A C 1.549 179.154 177.584 0.035 0.000 1.185 54 A CA 2.201 54.268 52.037 0.051 0.000 0.639 54 A CB -0.597 18.433 19.000 0.050 0.000 0.820 54 A HN 0.732 nan 8.150 nan 0.000 0.451 55 G N -0.804 108.013 108.800 0.028 0.000 3.639 55 G HA2 0.457 4.417 3.960 0.000 0.000 0.279 55 G HA3 0.457 4.417 3.960 0.000 0.000 0.279 55 G C -0.047 174.864 174.900 0.017 0.000 1.312 55 G CA 0.491 45.603 45.100 0.021 0.000 1.355 55 G HN 0.615 nan 8.290 nan 0.000 0.595 56 E N 0.000 120.211 120.200 0.018 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.408 56.400 0.013 0.000 0.000 56 E CB 0.000 29.710 29.700 0.016 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000