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 1vqm_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 0.743 109.544 108.800 0.001 0.000 2.544 2 G HA2 0.494 4.454 3.960 0.000 0.000 0.242 2 G HA3 0.494 4.454 3.960 0.000 0.000 0.242 2 G C 1.072 175.973 174.900 0.002 0.000 1.247 2 G CA -0.129 44.972 45.100 0.001 0.000 0.840 2 G HN 1.019 nan 8.290 nan 0.000 0.578 3 A N 1.498 124.319 122.820 0.001 0.000 2.119 3 A HA 0.304 4.624 4.320 0.000 0.000 0.216 3 A C 1.878 179.464 177.584 0.003 0.000 1.152 3 A CA 1.563 53.602 52.037 0.002 0.000 0.708 3 A CB -0.439 18.562 19.000 0.001 0.000 0.805 3 A HN 0.923 nan 8.150 nan 0.000 0.460 4 G N -1.111 107.690 108.800 0.002 0.000 3.152 4 G HA2 0.227 4.187 3.960 0.000 0.000 0.157 4 G HA3 0.227 4.187 3.960 0.000 0.000 0.157 4 G C 1.205 176.107 174.900 0.003 0.000 1.786 4 G CA 0.876 45.978 45.100 0.003 0.000 1.055 4 G HN 0.207 nan 8.290 nan 0.000 0.528 5 T N 2.673 117.228 114.554 0.003 0.000 2.620 5 T HA -0.149 4.201 4.350 0.000 0.000 0.267 5 T C 0.152 174.854 174.700 0.003 0.000 1.044 5 T CA 2.209 64.311 62.100 0.003 0.000 1.161 5 T CB -1.181 67.689 68.868 0.003 0.000 0.862 5 T HN 0.392 nan 8.240 nan 0.000 0.438 6 P HA 0.017 nan 4.420 nan 0.000 0.216 6 P C 1.418 178.720 177.300 0.003 0.000 1.150 6 P CA 1.101 64.203 63.100 0.003 0.000 0.837 6 P CB -0.127 31.575 31.700 0.002 0.000 0.786 7 S N -0.444 115.258 115.700 0.003 0.000 2.561 7 S HA -0.021 4.449 4.470 0.000 0.000 0.225 7 S C 1.766 176.369 174.600 0.005 0.000 0.977 7 S CA 0.539 58.742 58.200 0.004 0.000 0.926 7 S CB -0.417 62.785 63.200 0.004 0.000 0.769 7 S HN 0.203 nan 8.310 nan 0.000 0.533 8 Q N 0.296 120.099 119.800 0.005 0.000 2.331 8 Q HA 0.138 4.478 4.340 0.000 0.000 0.203 8 Q C 2.192 178.195 176.000 0.006 0.000 0.944 8 Q CA 0.716 56.523 55.803 0.006 0.000 0.892 8 Q CB -0.752 27.990 28.738 0.007 0.000 0.983 8 Q HN 0.559 nan 8.270 nan 0.000 0.482 9 G N 1.321 110.124 108.800 0.005 0.000 2.471 9 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 9 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 9 G C 1.374 176.277 174.900 0.004 0.000 1.125 9 G CA 0.227 45.329 45.100 0.004 0.000 0.775 9 G HN 0.269 nan 8.290 nan 0.000 0.548 10 K N 0.209 120.611 120.400 0.004 0.000 2.525 10 K HA 0.058 4.378 4.320 0.000 0.000 0.192 10 K C 0.320 176.923 176.600 0.004 0.000 1.029 10 K CA 0.189 56.479 56.287 0.004 0.000 1.029 10 K CB 0.173 32.675 32.500 0.004 0.000 0.814 10 K HN 0.185 nan 8.250 nan 0.000 0.503 11 K N 2.704 123.107 120.400 0.005 0.000 2.183 11 K HA 0.043 4.363 4.320 0.000 0.000 0.272 11 K C 0.122 176.724 176.600 0.003 0.000 1.113 11 K CA -0.132 56.158 56.287 0.006 0.000 0.949 11 K CB 0.197 32.703 32.500 0.009 0.000 1.365 11 K HN 0.141 nan 8.250 nan 0.000 0.420 12 N N 0.437 119.137 118.700 0.000 0.000 2.307 12 N HA -0.005 4.735 4.740 0.000 0.000 0.248 12 N C -0.655 174.851 175.510 -0.007 0.000 1.322 12 N CA -0.434 52.615 53.050 -0.002 0.000 0.861 12 N CB 0.584 39.070 38.487 -0.001 0.000 1.303 12 N HN 0.028 nan 8.380 nan 0.000 0.498 13 T N 0.637 115.184 114.554 -0.012 0.000 2.909 13 T HA 0.337 4.687 4.350 0.000 0.000 0.289 13 T C -0.196 174.480 174.700 -0.040 0.000 1.005 13 T CA 0.262 62.348 62.100 -0.024 0.000 1.084 13 T CB 1.388 70.240 68.868 -0.026 0.000 0.975 13 T HN 0.025 nan 8.240 nan 0.000 0.509 14 T N 2.438 116.958 114.554 -0.056 0.000 2.749 14 T HA 0.448 4.798 4.350 0.000 0.000 0.287 14 T C 1.218 175.817 174.700 -0.168 0.000 0.970 14 T CA -0.619 61.435 62.100 -0.076 0.000 0.980 14 T CB 1.044 69.883 68.868 -0.048 0.000 0.924 14 T HN 0.860 nan 8.240 nan 0.000 0.456 15 T N -0.276 114.122 114.554 -0.260 0.000 3.478 15 T HA 0.175 4.525 4.350 0.000 0.000 0.223 15 T C 0.457 174.773 174.700 -0.640 0.000 0.958 15 T CA -0.243 61.473 62.100 -0.640 0.000 1.324 15 T CB -0.194 68.151 68.868 -0.870 0.000 1.262 15 T HN 0.539 nan 8.240 nan 0.000 0.379 16 H N 3.454 122.377 119.070 -0.246 0.000 2.848 16 H HA 0.499 5.055 4.556 0.000 0.000 0.317 16 H C 0.370 175.697 175.328 -0.003 0.000 1.046 16 H CA 0.660 56.659 56.048 -0.082 0.000 1.470 16 H CB 0.511 30.270 29.762 -0.005 0.000 1.483 16 H HN 0.704 nan 8.280 nan 0.000 0.548 17 T N -0.191 114.463 114.554 0.166 0.000 2.887 17 T HA 0.310 4.660 4.350 0.000 0.000 0.292 17 T C 0.064 174.881 174.700 0.195 0.000 1.087 17 T CA -1.337 60.858 62.100 0.158 0.000 1.009 17 T CB 2.205 71.163 68.868 0.149 0.000 1.203 17 T HN 0.387 nan 8.240 nan 0.000 0.518 18 K N 0.306 120.780 120.400 0.123 0.000 2.472 18 K HA 0.218 4.538 4.320 0.000 0.000 0.280 18 K C -0.003 176.641 176.600 0.074 0.000 1.028 18 K CA -0.496 55.842 56.287 0.084 0.000 1.045 18 K CB -0.156 32.366 32.500 0.037 0.000 0.902 18 K HN 0.734 nan 8.250 nan 0.000 0.478 19 C N 5.326 124.665 119.300 0.066 0.000 2.527 19 C HA 0.216 4.676 4.460 0.000 0.000 0.396 19 C C 1.908 176.797 174.990 -0.168 0.000 1.289 19 C CA -0.535 58.474 59.018 -0.016 0.000 2.047 19 C CB 0.189 27.983 27.740 0.090 0.000 2.568 19 C HN 1.081 nan 8.230 nan 0.000 0.573 20 R N 2.419 122.726 120.500 -0.321 0.000 2.081 20 R HA -0.089 4.251 4.340 0.000 0.000 0.235 20 R C 2.480 178.505 176.300 -0.459 0.000 1.131 20 R CA 1.649 57.536 56.100 -0.355 0.000 0.960 20 R CB -0.246 29.834 30.300 -0.365 0.000 0.856 20 R HN 0.834 nan 8.270 nan 0.000 0.436 21 R N 0.114 120.178 120.500 -0.727 0.000 2.055 21 R HA -0.109 4.231 4.340 0.000 0.000 0.226 21 R C 2.350 178.480 176.300 -0.282 0.000 1.135 21 R CA 1.855 57.584 56.100 -0.618 0.000 0.959 21 R CB -0.203 29.577 30.300 -0.866 0.000 0.854 21 R HN 0.491 nan 8.270 nan 0.000 0.431 22 C N -2.399 116.792 119.300 -0.181 0.000 2.865 22 C HA 0.511 4.971 4.460 0.000 0.000 0.280 22 C C 1.542 176.496 174.990 -0.060 0.000 1.255 22 C CA 0.171 59.137 59.018 -0.086 0.000 1.705 22 C CB 0.187 27.909 27.740 -0.029 0.000 2.080 22 C HN 0.696 nan 8.230 nan 0.000 0.591 23 G N 0.634 109.396 108.800 -0.063 0.000 2.176 23 G HA2 -0.163 3.797 3.960 0.000 0.000 0.253 23 G HA3 -0.163 3.797 3.960 0.000 0.000 0.253 23 G C -0.252 174.647 174.900 -0.002 0.000 0.979 23 G CA 0.444 45.522 45.100 -0.037 0.000 0.641 23 G HN 0.619 nan 8.290 nan 0.000 0.530 24 E N 0.243 120.455 120.200 0.019 0.000 2.319 24 E HA 0.301 4.651 4.350 0.000 0.000 0.268 24 E C 0.451 177.094 176.600 0.073 0.000 1.050 24 E CA -0.639 55.786 56.400 0.041 0.000 0.878 24 E CB 1.063 30.791 29.700 0.047 0.000 1.066 24 E HN 0.332 nan 8.360 nan 0.000 0.406 25 K N 1.410 121.852 120.400 0.070 0.000 2.480 25 K HA 0.112 4.432 4.320 0.000 0.000 0.241 25 K C -0.345 176.336 176.600 0.135 0.000 1.261 25 K CA 0.158 56.505 56.287 0.100 0.000 1.193 25 K CB -0.303 32.241 32.500 0.073 0.000 1.598 25 K HN 0.190 nan 8.250 nan 0.000 0.278 26 S N 1.115 116.929 115.700 0.189 0.000 2.847 26 S HA 0.013 4.483 4.470 0.000 0.000 0.254 26 S C -0.789 174.054 174.600 0.404 0.000 1.039 26 S CA -0.503 57.838 58.200 0.235 0.000 1.113 26 S CB -0.013 63.269 63.200 0.137 0.000 1.092 26 S HN 0.492 nan 8.310 nan 0.000 0.620 27 Y N 3.581 124.018 120.300 0.228 0.000 2.539 27 Y HA 0.326 4.876 4.550 0.000 0.000 0.352 27 Y C 0.322 176.329 175.900 0.179 0.000 1.004 27 Y CA -1.089 57.143 58.100 0.219 0.000 1.278 27 Y CB -0.254 38.316 38.460 0.184 0.000 1.136 27 Y HN 0.249 nan 8.280 nan 0.000 0.528 28 H N 4.258 123.178 119.070 -0.250 0.000 3.160 28 H HA 0.049 4.605 4.556 0.000 0.000 0.257 28 H C 1.419 176.462 175.328 -0.475 0.000 1.140 28 H CA 0.677 56.487 56.048 -0.397 0.000 1.492 28 H CB 0.803 30.351 29.762 -0.358 0.000 1.529 28 H HN 0.855 nan 8.280 nan 0.000 0.490 29 T N 3.615 117.979 114.554 -0.316 0.000 3.077 29 T HA -0.083 4.267 4.350 0.000 0.000 0.269 29 T C 1.627 176.279 174.700 -0.080 0.000 1.146 29 T CA 1.123 63.130 62.100 -0.157 0.000 1.091 29 T CB -0.090 68.757 68.868 -0.034 0.000 0.892 29 T HN 0.539 nan 8.240 nan 0.000 0.533 30 K N 0.451 120.864 120.400 0.022 0.000 2.202 30 K HA 0.166 4.486 4.320 0.000 0.000 0.201 30 K C 2.052 178.681 176.600 0.048 0.000 1.051 30 K CA 0.657 56.994 56.287 0.085 0.000 0.977 30 K CB 0.078 32.676 32.500 0.163 0.000 0.792 30 K HN 0.346 nan 8.250 nan 0.000 0.469 31 K N 0.714 121.148 120.400 0.057 0.000 2.323 31 K HA 0.075 4.395 4.320 0.000 0.000 0.197 31 K C -0.109 176.390 176.600 -0.169 0.000 1.043 31 K CA -0.034 56.169 56.287 -0.139 0.000 0.997 31 K CB 0.341 32.652 32.500 -0.315 0.000 0.807 31 K HN -0.160 nan 8.250 nan 0.000 0.497 32 K N 0.454 120.684 120.400 -0.284 0.000 3.125 32 K HA -0.130 4.190 4.320 0.000 0.000 0.268 32 K C -1.063 175.305 176.600 -0.388 0.000 1.078 32 K CA 0.411 56.426 56.287 -0.454 0.000 0.775 32 K CB -2.374 30.063 32.500 -0.105 0.000 1.253 32 K HN 0.056 nan 8.250 nan 0.000 0.486 33 V N 0.185 119.862 119.914 -0.395 0.000 2.686 33 V HA 0.233 4.353 4.120 0.000 0.000 0.306 33 V C 0.170 176.281 176.094 0.029 0.000 1.065 33 V CA -1.173 61.068 62.300 -0.098 0.000 0.894 33 V CB 2.410 34.200 31.823 -0.054 0.000 1.004 33 V HN 0.448 nan 8.190 nan 0.000 0.424 34 C N 4.107 123.573 119.300 0.277 0.000 2.415 34 C HA 0.364 4.824 4.460 0.000 0.000 0.369 34 C C 1.963 177.097 174.990 0.241 0.000 1.279 34 C CA 0.335 59.565 59.018 0.354 0.000 1.886 34 C CB 0.342 28.348 27.740 0.443 0.000 2.468 34 C HN 1.102 nan 8.230 nan 0.000 0.553 35 S N 3.207 119.046 115.700 0.232 0.000 2.522 35 S HA -0.083 4.387 4.470 0.000 0.000 0.227 35 S C 1.669 176.362 174.600 0.155 0.000 0.986 35 S CA 1.270 59.578 58.200 0.179 0.000 0.929 35 S CB -0.105 63.186 63.200 0.152 0.000 0.769 35 S HN 0.839 nan 8.310 nan 0.000 0.529 36 S N 0.643 116.433 115.700 0.151 0.000 2.412 36 S HA 0.006 4.476 4.470 0.000 0.000 0.223 36 S C 1.894 176.561 174.600 0.111 0.000 1.048 36 S CA 0.726 58.997 58.200 0.118 0.000 0.954 36 S CB -0.423 62.831 63.200 0.091 0.000 0.840 36 S HN 0.876 nan 8.310 nan 0.000 0.503 37 C N -0.016 119.361 119.300 0.129 0.000 3.183 37 C HA 0.713 5.173 4.460 0.000 0.000 0.285 37 C C 1.819 176.888 174.990 0.132 0.000 1.313 37 C CA 0.298 59.377 59.018 0.102 0.000 1.711 37 C CB -0.435 27.352 27.740 0.077 0.000 2.135 37 C HN 0.823 nan 8.230 nan 0.000 0.651 38 G N 0.558 109.464 108.800 0.178 0.000 2.179 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 38 G C -0.120 174.918 174.900 0.230 0.000 0.977 38 G CA 0.253 45.457 45.100 0.173 0.000 0.641 38 G HN 0.810 nan 8.290 nan 0.000 0.533 39 F N 1.803 121.824 119.950 0.118 0.000 2.623 39 F HA 0.379 4.906 4.527 0.000 0.000 0.383 39 F C 1.589 177.508 175.800 0.198 0.000 1.077 39 F CA 1.635 59.714 58.000 0.132 0.000 1.268 39 F CB 0.496 39.567 39.000 0.118 0.000 1.053 39 F HN 1.201 nan 8.300 nan 0.000 0.571 40 G N 4.443 113.040 108.800 -0.338 0.000 2.234 40 G HA2 -0.337 3.623 3.960 0.000 0.000 0.235 40 G HA3 -0.337 3.623 3.960 0.000 0.000 0.235 40 G C 1.121 175.958 174.900 -0.104 0.000 0.997 40 G CA 0.450 45.374 45.100 -0.294 0.000 0.623 40 G HN 0.758 nan 8.290 nan 0.000 0.514 41 K N 0.396 120.785 120.400 -0.018 0.000 2.325 41 K HA 0.388 4.708 4.320 0.000 0.000 0.203 41 K C 0.952 177.563 176.600 0.019 0.000 1.128 41 K CA 1.294 57.586 56.287 0.008 0.000 0.931 41 K CB 0.389 32.915 32.500 0.044 0.000 1.125 41 K HN 0.811 nan 8.250 nan 0.000 0.487 42 S N -1.290 114.436 115.700 0.044 0.000 2.549 42 S HA 0.571 5.041 4.470 0.000 0.000 0.280 42 S C 0.443 175.081 174.600 0.063 0.000 1.109 42 S CA -0.471 57.754 58.200 0.042 0.000 0.905 42 S CB 1.838 65.060 63.200 0.036 0.000 1.081 42 S HN 0.183 nan 8.310 nan 0.000 0.477 43 A N 2.298 125.147 122.820 0.048 0.000 1.930 43 A HA 0.116 4.436 4.320 0.000 0.000 0.217 43 A C 1.017 178.631 177.584 0.051 0.000 1.175 43 A CA 0.917 52.990 52.037 0.061 0.000 0.627 43 A CB -0.598 18.425 19.000 0.039 0.000 0.815 43 A HN 0.812 nan 8.150 nan 0.000 0.443 44 K N 0.363 120.778 120.400 0.025 0.000 2.258 44 K HA 0.226 4.546 4.320 0.000 0.000 0.264 44 K C -0.165 176.436 176.600 0.001 0.000 1.007 44 K CA -0.540 55.747 56.287 0.001 0.000 0.941 44 K CB 0.382 32.868 32.500 -0.023 0.000 0.966 44 K HN 0.131 nan 8.250 nan 0.000 0.480 45 R N 2.298 122.785 120.500 -0.022 0.000 2.389 45 R HA 0.066 4.406 4.340 0.000 0.000 0.295 45 R C 0.132 176.385 176.300 -0.080 0.000 1.075 45 R CA -0.154 55.930 56.100 -0.027 0.000 1.005 45 R CB 0.521 30.797 30.300 -0.040 0.000 0.987 45 R HN 0.574 nan 8.270 nan 0.000 0.452 46 R N 2.041 122.507 120.500 -0.058 0.000 2.480 46 R HA -0.049 4.291 4.340 0.000 0.000 0.303 46 R C -0.820 175.327 176.300 -0.256 0.000 0.985 46 R CA 0.771 56.793 56.100 -0.130 0.000 1.051 46 R CB 0.232 30.544 30.300 0.020 0.000 0.935 46 R HN 0.416 nan 8.270 nan 0.000 0.410 47 D N 2.493 122.550 120.400 -0.572 0.000 2.655 47 D HA 0.373 5.013 4.640 0.000 0.000 0.229 47 D C -1.735 173.909 176.300 -1.092 0.000 1.229 47 D CA -0.276 53.373 54.000 -0.585 0.000 0.807 47 D CB 1.103 41.683 40.800 -0.367 0.000 1.514 47 D HN 0.403 nan 8.370 nan 0.000 0.444 48 Y N 0.419 120.441 120.300 -0.463 0.000 2.519 48 Y HA 0.180 4.730 4.550 0.000 0.000 0.336 48 Y C 1.005 176.546 175.900 -0.599 0.000 1.089 48 Y CA -0.747 56.940 58.100 -0.688 0.000 1.025 48 Y CB 1.937 39.484 38.460 -1.522 0.000 1.318 48 Y HN 0.148 nan 8.280 nan 0.000 0.452 49 E N 2.029 122.104 120.200 -0.209 0.000 2.268 49 E HA -0.117 4.233 4.350 0.000 0.000 0.195 49 E C 1.435 178.036 176.600 0.002 0.000 0.995 49 E CA 0.932 57.285 56.400 -0.078 0.000 0.836 49 E CB -0.002 29.708 29.700 0.017 0.000 0.763 49 E HN 0.821 nan 8.360 nan 0.000 0.491 50 W N 0.408 121.771 121.300 0.106 0.000 3.077 50 W HA 0.088 4.748 4.660 0.000 0.000 0.245 50 W C 0.662 177.216 176.519 0.057 0.000 1.316 50 W CA -0.138 57.244 57.345 0.061 0.000 1.537 50 W CB -0.469 29.010 29.460 0.031 0.000 1.131 50 W HN 0.030 nan 8.180 nan 0.000 0.695 51 Q N 1.719 121.512 119.800 -0.012 0.000 2.482 51 Q HA -0.007 4.333 4.340 0.000 0.000 0.209 51 Q C 0.756 176.796 176.000 0.065 0.000 0.961 51 Q CA 0.753 56.570 55.803 0.023 0.000 0.945 51 Q CB 0.209 28.849 28.738 -0.163 0.000 1.012 51 Q HN 0.232 nan 8.270 nan 0.000 0.515 52 S N -1.328 114.417 115.700 0.076 0.000 2.638 52 S HA 0.425 4.895 4.470 0.000 0.000 0.274 52 S C -0.862 173.784 174.600 0.076 0.000 1.157 52 S CA -1.216 57.020 58.200 0.060 0.000 0.826 52 S CB 1.727 64.941 63.200 0.023 0.000 1.139 52 S HN -0.190 nan 8.310 nan 0.000 0.474 53 K N 0.938 121.373 120.400 0.058 0.000 2.485 53 K HA 0.319 4.639 4.320 0.000 0.000 0.277 53 K C 1.664 178.295 176.600 0.052 0.000 0.990 53 K CA 0.522 56.842 56.287 0.055 0.000 0.994 53 K CB 0.482 33.006 32.500 0.039 0.000 0.906 53 K HN 0.825 nan 8.250 nan 0.000 0.488 54 A N 3.134 125.988 122.820 0.056 0.000 1.903 54 A HA -0.171 4.150 4.320 0.000 0.000 0.219 54 A C 1.712 179.317 177.584 0.035 0.000 1.191 54 A CA 2.312 54.380 52.037 0.051 0.000 0.638 54 A CB -0.719 18.310 19.000 0.049 0.000 0.823 54 A HN 0.760 nan 8.150 nan 0.000 0.451 55 G N -1.167 107.650 108.800 0.028 0.000 3.383 55 G HA2 0.401 4.361 3.960 0.000 0.000 0.251 55 G HA3 0.401 4.361 3.960 0.000 0.000 0.251 55 G C 0.162 175.072 174.900 0.017 0.000 1.203 55 G CA 0.583 45.695 45.100 0.021 0.000 0.852 55 G HN 0.654 nan 8.290 nan 0.000 0.531 56 E N 0.000 120.211 120.200 0.019 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 0.014 0.000 0.000 56 E CB 0.000 29.709 29.700 0.016 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000