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 3cma_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 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 G N 0.541 109.341 108.800 0.001 0.000 2.527 2 G HA2 0.513 4.473 3.960 0.000 0.000 0.248 2 G HA3 0.513 4.473 3.960 0.000 0.000 0.248 2 G C 0.993 175.894 174.900 0.001 0.000 1.231 2 G CA -0.131 44.969 45.100 0.001 0.000 0.838 2 G HN 1.020 nan 8.290 nan 0.000 0.570 3 A N 1.264 124.085 122.820 0.001 0.000 2.208 3 A HA 0.371 4.691 4.320 0.000 0.000 0.209 3 A C 1.797 179.382 177.584 0.002 0.000 1.161 3 A CA 1.333 53.371 52.037 0.002 0.000 0.782 3 A CB -0.311 18.689 19.000 0.001 0.000 0.816 3 A HN 0.890 nan 8.150 nan 0.000 0.477 4 G N -0.900 107.901 108.800 0.002 0.000 3.311 4 G HA2 0.207 4.167 3.960 0.000 0.000 0.169 4 G HA3 0.207 4.167 3.960 0.000 0.000 0.169 4 G C 1.226 176.128 174.900 0.003 0.000 1.852 4 G CA 0.935 46.036 45.100 0.002 0.000 1.010 4 G HN 0.210 nan 8.290 nan 0.000 0.530 5 T N 2.690 117.245 114.554 0.003 0.000 2.665 5 T HA -0.096 4.254 4.350 0.000 0.000 0.268 5 T C 0.093 174.795 174.700 0.003 0.000 1.035 5 T CA 1.994 64.096 62.100 0.003 0.000 1.151 5 T CB -1.062 67.808 68.868 0.002 0.000 0.862 5 T HN 0.334 nan 8.240 nan 0.000 0.438 6 P HA 0.005 nan 4.420 nan 0.000 0.216 6 P C 1.400 178.701 177.300 0.002 0.000 1.150 6 P CA 1.110 64.211 63.100 0.002 0.000 0.837 6 P CB -0.106 31.595 31.700 0.001 0.000 0.786 7 S N -0.493 115.208 115.700 0.003 0.000 2.562 7 S HA -0.014 4.456 4.470 0.000 0.000 0.221 7 S C 1.785 176.387 174.600 0.004 0.000 0.975 7 S CA 0.494 58.696 58.200 0.003 0.000 0.918 7 S CB -0.393 62.809 63.200 0.003 0.000 0.772 7 S HN 0.192 nan 8.310 nan 0.000 0.531 8 Q N 0.488 120.291 119.800 0.004 0.000 2.331 8 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 8 Q C 2.183 178.186 176.000 0.004 0.000 0.944 8 Q CA 0.779 56.585 55.803 0.005 0.000 0.892 8 Q CB -0.805 27.936 28.738 0.005 0.000 0.983 8 Q HN 0.564 nan 8.270 nan 0.000 0.482 9 G N 1.250 110.052 108.800 0.003 0.000 2.471 9 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 9 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 9 G C 1.360 176.261 174.900 0.002 0.000 1.125 9 G CA 0.269 45.370 45.100 0.003 0.000 0.775 9 G HN 0.288 nan 8.290 nan 0.000 0.548 10 K N 0.131 120.533 120.400 0.002 0.000 2.487 10 K HA 0.079 4.399 4.320 0.000 0.000 0.192 10 K C 0.338 176.939 176.600 0.001 0.000 1.027 10 K CA 0.157 56.445 56.287 0.001 0.000 1.054 10 K CB 0.220 32.721 32.500 0.001 0.000 0.824 10 K HN 0.164 nan 8.250 nan 0.000 0.510 11 K N 2.737 123.139 120.400 0.002 0.000 2.219 11 K HA 0.049 4.369 4.320 0.000 0.000 0.280 11 K C 0.074 176.673 176.600 -0.000 0.000 1.104 11 K CA -0.135 56.153 56.287 0.002 0.000 0.925 11 K CB 0.188 32.691 32.500 0.005 0.000 1.261 11 K HN 0.135 nan 8.250 nan 0.000 0.445 12 N N 0.716 119.414 118.700 -0.004 0.000 2.390 12 N HA -0.001 4.739 4.740 0.000 0.000 0.259 12 N C -0.797 174.706 175.510 -0.012 0.000 1.395 12 N CA -0.424 52.623 53.050 -0.006 0.000 0.852 12 N CB 0.641 39.126 38.487 -0.003 0.000 1.371 12 N HN 0.043 nan 8.380 nan 0.000 0.491 13 T N 0.519 115.062 114.554 -0.018 0.000 2.909 13 T HA 0.381 4.731 4.350 0.000 0.000 0.286 13 T C -0.256 174.413 174.700 -0.051 0.000 1.002 13 T CA 0.206 62.287 62.100 -0.033 0.000 1.074 13 T CB 1.560 70.407 68.868 -0.035 0.000 0.984 13 T HN 0.020 nan 8.240 nan 0.000 0.495 14 T N 2.288 116.802 114.554 -0.067 0.000 2.758 14 T HA 0.462 4.812 4.350 0.000 0.000 0.285 14 T C 1.177 175.764 174.700 -0.188 0.000 0.981 14 T CA -0.622 61.424 62.100 -0.090 0.000 0.965 14 T CB 1.096 69.932 68.868 -0.053 0.000 0.927 14 T HN 0.855 nan 8.240 nan 0.000 0.448 15 T N -0.273 114.103 114.554 -0.296 0.000 3.478 15 T HA 0.177 4.527 4.350 0.000 0.000 0.223 15 T C 0.449 174.759 174.700 -0.650 0.000 0.958 15 T CA -0.213 61.470 62.100 -0.695 0.000 1.324 15 T CB -0.202 68.072 68.868 -0.991 0.000 1.262 15 T HN 0.526 nan 8.240 nan 0.000 0.379 16 H N 3.497 122.419 119.070 -0.246 0.000 2.767 16 H HA 0.515 5.071 4.556 0.000 0.000 0.316 16 H C 0.332 175.660 175.328 0.001 0.000 1.059 16 H CA 0.607 56.609 56.048 -0.078 0.000 1.461 16 H CB 0.450 30.209 29.762 -0.006 0.000 1.475 16 H HN 0.701 nan 8.280 nan 0.000 0.531 17 T N -0.282 114.386 114.554 0.191 0.000 2.901 17 T HA 0.326 4.676 4.350 0.000 0.000 0.293 17 T C 0.035 174.859 174.700 0.206 0.000 1.084 17 T CA -1.362 60.843 62.100 0.175 0.000 1.008 17 T CB 2.243 71.212 68.868 0.169 0.000 1.170 17 T HN 0.347 nan 8.240 nan 0.000 0.509 18 K N 0.462 120.939 120.400 0.128 0.000 2.491 18 K HA 0.174 4.494 4.320 0.000 0.000 0.279 18 K C -0.104 176.545 176.600 0.082 0.000 1.026 18 K CA -0.339 56.000 56.287 0.087 0.000 1.070 18 K CB -0.316 32.209 32.500 0.042 0.000 0.887 18 K HN 0.772 nan 8.250 nan 0.000 0.481 19 C N 6.534 125.876 119.300 0.070 0.000 2.394 19 C HA 0.270 4.730 4.460 0.000 0.000 0.362 19 C C 1.841 176.737 174.990 -0.158 0.000 1.268 19 C CA -0.632 58.383 59.018 -0.004 0.000 1.828 19 C CB -0.160 27.645 27.740 0.108 0.000 2.442 19 C HN 1.141 nan 8.230 nan 0.000 0.549 20 R N 3.164 123.496 120.500 -0.279 0.000 2.154 20 R HA -0.167 4.173 4.340 0.000 0.000 0.248 20 R C 2.319 178.360 176.300 -0.432 0.000 1.155 20 R CA 1.986 57.894 56.100 -0.319 0.000 0.979 20 R CB -0.245 29.864 30.300 -0.317 0.000 0.869 20 R HN 0.869 nan 8.270 nan 0.000 0.452 21 R N -0.178 119.939 120.500 -0.638 0.000 2.055 21 R HA -0.075 4.265 4.340 0.000 0.000 0.221 21 R C 2.500 178.638 176.300 -0.270 0.000 1.154 21 R CA 1.563 57.311 56.100 -0.587 0.000 0.975 21 R CB -0.286 29.486 30.300 -0.880 0.000 0.869 21 R HN 0.481 nan 8.270 nan 0.000 0.437 22 C N -1.759 117.440 119.300 -0.168 0.000 2.590 22 C HA 0.483 4.943 4.460 0.000 0.000 0.272 22 C C 1.602 176.559 174.990 -0.055 0.000 1.338 22 C CA 0.285 59.255 59.018 -0.080 0.000 1.746 22 C CB 0.149 27.875 27.740 -0.023 0.000 2.020 22 C HN 0.736 nan 8.230 nan 0.000 0.531 23 G N 0.347 109.114 108.800 -0.055 0.000 2.195 23 G HA2 -0.153 3.808 3.960 0.000 0.000 0.246 23 G HA3 -0.153 3.808 3.960 0.000 0.000 0.246 23 G C -0.265 174.636 174.900 0.001 0.000 0.984 23 G CA 0.321 45.402 45.100 -0.032 0.000 0.633 23 G HN 0.605 nan 8.290 nan 0.000 0.525 24 E N 0.515 120.726 120.200 0.020 0.000 2.331 24 E HA 0.283 4.633 4.350 0.000 0.000 0.272 24 E C 0.526 177.168 176.600 0.070 0.000 1.036 24 E CA -0.554 55.869 56.400 0.039 0.000 0.864 24 E CB 1.211 30.937 29.700 0.043 0.000 1.035 24 E HN 0.411 nan 8.360 nan 0.000 0.408 25 K N 1.660 122.100 120.400 0.066 0.000 2.449 25 K HA 0.104 4.424 4.320 0.000 0.000 0.237 25 K C -0.324 176.348 176.600 0.119 0.000 1.265 25 K CA 0.171 56.516 56.287 0.097 0.000 1.193 25 K CB -0.255 32.289 32.500 0.073 0.000 1.515 25 K HN 0.154 nan 8.250 nan 0.000 0.259 26 S N 1.373 117.173 115.700 0.165 0.000 2.780 26 S HA 0.018 4.488 4.470 0.000 0.000 0.248 26 S C -0.877 173.939 174.600 0.359 0.000 1.036 26 S CA -0.500 57.802 58.200 0.170 0.000 1.061 26 S CB -0.008 63.248 63.200 0.094 0.000 1.037 26 S HN 0.541 nan 8.310 nan 0.000 0.584 27 Y N 3.373 123.812 120.300 0.232 0.000 2.504 27 Y HA 0.335 4.885 4.550 0.000 0.000 0.351 27 Y C 0.295 176.331 175.900 0.226 0.000 0.988 27 Y CA -1.070 57.174 58.100 0.239 0.000 1.239 27 Y CB -0.217 38.362 38.460 0.198 0.000 1.128 27 Y HN 0.223 nan 8.280 nan 0.000 0.525 28 H N 4.350 123.285 119.070 -0.224 0.000 3.232 28 H HA 0.031 4.587 4.556 0.000 0.000 0.254 28 H C 1.512 176.551 175.328 -0.480 0.000 1.213 28 H CA 0.773 56.611 56.048 -0.351 0.000 1.503 28 H CB 0.692 30.273 29.762 -0.302 0.000 1.563 28 H HN 0.875 nan 8.280 nan 0.000 0.490 29 T N 3.232 117.617 114.554 -0.282 0.000 2.996 29 T HA -0.118 4.232 4.350 0.000 0.000 0.271 29 T C 1.621 176.277 174.700 -0.073 0.000 1.126 29 T CA 1.413 63.438 62.100 -0.126 0.000 1.103 29 T CB -0.049 68.811 68.868 -0.014 0.000 0.870 29 T HN 0.600 nan 8.240 nan 0.000 0.528 30 K N -0.070 120.334 120.400 0.006 0.000 2.276 30 K HA 0.150 4.470 4.320 0.000 0.000 0.198 30 K C 2.102 178.742 176.600 0.067 0.000 1.052 30 K CA 0.526 56.868 56.287 0.092 0.000 0.984 30 K CB 0.187 32.776 32.500 0.148 0.000 0.836 30 K HN 0.294 nan 8.250 nan 0.000 0.490 31 K N 0.651 121.094 120.400 0.070 0.000 2.356 31 K HA 0.076 4.396 4.320 0.000 0.000 0.195 31 K C -0.126 176.374 176.600 -0.167 0.000 1.037 31 K CA 0.004 56.207 56.287 -0.141 0.000 1.014 31 K CB 0.425 32.725 32.500 -0.333 0.000 0.815 31 K HN -0.150 nan 8.250 nan 0.000 0.507 32 K N 0.568 120.799 120.400 -0.282 0.000 3.096 32 K HA -0.141 4.179 4.320 0.000 0.000 0.266 32 K C -0.984 175.417 176.600 -0.331 0.000 1.043 32 K CA 0.444 56.487 56.287 -0.406 0.000 0.758 32 K CB -2.285 30.186 32.500 -0.049 0.000 1.260 32 K HN 0.046 nan 8.250 nan 0.000 0.481 33 V N -0.050 119.624 119.914 -0.401 0.000 2.760 33 V HA 0.263 4.383 4.120 0.000 0.000 0.309 33 V C -0.046 176.055 176.094 0.013 0.000 1.077 33 V CA -1.166 61.075 62.300 -0.099 0.000 0.910 33 V CB 2.532 34.316 31.823 -0.065 0.000 1.008 33 V HN 0.440 nan 8.190 nan 0.000 0.424 34 C N 3.959 123.417 119.300 0.263 0.000 2.265 34 C HA 0.411 4.872 4.460 0.000 0.000 0.332 34 C C 1.921 177.048 174.990 0.229 0.000 1.248 34 C CA 0.214 59.436 59.018 0.340 0.000 1.727 34 C CB 0.224 28.246 27.740 0.470 0.000 2.348 34 C HN 1.113 nan 8.230 nan 0.000 0.519 35 S N 3.530 119.354 115.700 0.207 0.000 2.547 35 S HA -0.091 4.379 4.470 0.000 0.000 0.235 35 S C 1.552 176.237 174.600 0.141 0.000 0.980 35 S CA 1.414 59.709 58.200 0.157 0.000 0.941 35 S CB -0.093 63.178 63.200 0.118 0.000 0.763 35 S HN 0.849 nan 8.310 nan 0.000 0.532 36 S N 0.699 116.484 115.700 0.142 0.000 2.431 36 S HA -0.008 4.462 4.470 0.000 0.000 0.210 36 S C 2.063 176.731 174.600 0.113 0.000 1.013 36 S CA 0.671 58.939 58.200 0.114 0.000 0.920 36 S CB -0.641 62.613 63.200 0.090 0.000 0.882 36 S HN 0.891 nan 8.310 nan 0.000 0.567 37 C N 0.711 120.084 119.300 0.121 0.000 2.673 37 C HA 0.649 5.109 4.460 0.000 0.000 0.264 37 C C 1.855 176.922 174.990 0.129 0.000 1.304 37 C CA 0.269 59.346 59.018 0.097 0.000 1.727 37 C CB -0.713 27.074 27.740 0.078 0.000 1.932 37 C HN 0.960 nan 8.230 nan 0.000 0.563 38 G N 0.058 108.964 108.800 0.178 0.000 2.157 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 38 G C -0.133 174.897 174.900 0.217 0.000 0.979 38 G CA 0.172 45.374 45.100 0.169 0.000 0.650 38 G HN 0.761 nan 8.290 nan 0.000 0.529 39 F N 1.558 121.577 119.950 0.114 0.000 2.629 39 F HA 0.378 4.905 4.527 0.000 0.000 0.377 39 F C 1.612 177.523 175.800 0.184 0.000 1.101 39 F CA 1.591 59.664 58.000 0.123 0.000 1.301 39 F CB 0.545 39.612 39.000 0.112 0.000 1.062 39 F HN 1.226 nan 8.300 nan 0.000 0.583 40 G N 4.377 112.893 108.800 -0.473 0.000 2.241 40 G HA2 -0.361 3.599 3.960 0.000 0.000 0.244 40 G HA3 -0.361 3.599 3.960 0.000 0.000 0.244 40 G C 1.199 176.023 174.900 -0.127 0.000 0.998 40 G CA 0.540 45.420 45.100 -0.366 0.000 0.621 40 G HN 0.761 nan 8.290 nan 0.000 0.519 41 K N 0.420 120.799 120.400 -0.036 0.000 2.286 41 K HA 0.364 4.684 4.320 0.000 0.000 0.203 41 K C 0.998 177.604 176.600 0.010 0.000 1.078 41 K CA 1.348 57.635 56.287 -0.000 0.000 0.957 41 K CB 0.335 32.858 32.500 0.039 0.000 1.018 41 K HN 0.831 nan 8.250 nan 0.000 0.484 42 S N -1.488 114.232 115.700 0.033 0.000 2.546 42 S HA 0.557 5.028 4.470 0.000 0.000 0.274 42 S C 0.441 175.076 174.600 0.057 0.000 1.121 42 S CA -0.445 57.775 58.200 0.034 0.000 0.887 42 S CB 1.808 65.024 63.200 0.027 0.000 1.094 42 S HN 0.169 nan 8.310 nan 0.000 0.474 43 A N 2.083 124.930 122.820 0.044 0.000 1.933 43 A HA 0.115 4.435 4.320 0.000 0.000 0.218 43 A C 0.993 178.606 177.584 0.048 0.000 1.175 43 A CA 0.934 53.006 52.037 0.058 0.000 0.628 43 A CB -0.575 18.447 19.000 0.036 0.000 0.814 43 A HN 0.804 nan 8.150 nan 0.000 0.444 44 K N 0.238 120.651 120.400 0.021 0.000 2.168 44 K HA 0.299 4.619 4.320 0.000 0.000 0.258 44 K C -0.260 176.338 176.600 -0.004 0.000 1.010 44 K CA -0.716 55.569 56.287 -0.003 0.000 0.929 44 K CB 0.439 32.922 32.500 -0.028 0.000 0.998 44 K HN 0.126 nan 8.250 nan 0.000 0.479 45 R N 2.143 122.626 120.500 -0.027 0.000 2.438 45 R HA 0.070 4.410 4.340 0.000 0.000 0.287 45 R C 0.188 176.434 176.300 -0.090 0.000 1.077 45 R CA -0.192 55.889 56.100 -0.033 0.000 1.034 45 R CB 0.456 30.731 30.300 -0.042 0.000 0.993 45 R HN 0.589 nan 8.270 nan 0.000 0.459 46 R N 2.416 122.877 120.500 -0.065 0.000 2.458 46 R HA -0.034 4.306 4.340 0.000 0.000 0.303 46 R C -0.570 175.588 176.300 -0.237 0.000 1.013 46 R CA 0.702 56.717 56.100 -0.141 0.000 1.026 46 R CB 0.292 30.607 30.300 0.024 0.000 0.948 46 R HN 0.624 nan 8.270 nan 0.000 0.417 47 D N 3.925 124.008 120.400 -0.529 0.000 2.803 47 D HA 0.201 4.841 4.640 0.000 0.000 0.218 47 D C -1.749 174.029 176.300 -0.869 0.000 1.245 47 D CA -0.364 53.349 54.000 -0.478 0.000 0.821 47 D CB 1.058 41.680 40.800 -0.297 0.000 1.626 47 D HN 0.467 nan 8.370 nan 0.000 0.487 48 Y N 0.601 120.616 120.300 -0.475 0.000 2.588 48 Y HA 0.234 4.784 4.550 0.000 0.000 0.343 48 Y C 1.250 176.778 175.900 -0.621 0.000 1.065 48 Y CA -0.793 56.891 58.100 -0.693 0.000 1.038 48 Y CB 1.888 39.467 38.460 -1.469 0.000 1.297 48 Y HN 0.197 nan 8.280 nan 0.000 0.467 49 E N 1.437 121.472 120.200 -0.275 0.000 2.274 49 E HA -0.101 4.249 4.350 0.000 0.000 0.194 49 E C 1.459 178.030 176.600 -0.048 0.000 0.996 49 E CA 0.840 57.166 56.400 -0.122 0.000 0.840 49 E CB -0.031 29.664 29.700 -0.008 0.000 0.772 49 E HN 0.817 nan 8.360 nan 0.000 0.491 50 W N 0.791 122.151 121.300 0.100 0.000 3.204 50 W HA 0.081 4.741 4.660 0.000 0.000 0.249 50 W C 0.548 177.098 176.519 0.052 0.000 1.322 50 W CA -0.128 57.250 57.345 0.055 0.000 1.593 50 W CB -0.515 28.959 29.460 0.024 0.000 1.122 50 W HN 0.022 nan 8.180 nan 0.000 0.710 51 Q N 1.762 121.552 119.800 -0.018 0.000 2.415 51 Q HA 0.012 4.352 4.340 0.000 0.000 0.206 51 Q C 0.629 176.669 176.000 0.066 0.000 0.946 51 Q CA 0.610 56.431 55.803 0.031 0.000 0.951 51 Q CB 0.181 28.827 28.738 -0.152 0.000 1.026 51 Q HN 0.235 nan 8.270 nan 0.000 0.510 52 S N -1.401 114.348 115.700 0.080 0.000 2.588 52 S HA 0.411 4.881 4.470 0.000 0.000 0.269 52 S C -0.999 173.648 174.600 0.078 0.000 1.157 52 S CA -1.244 56.993 58.200 0.062 0.000 0.824 52 S CB 1.597 64.812 63.200 0.025 0.000 1.126 52 S HN -0.178 nan 8.310 nan 0.000 0.464 53 K N 1.026 121.462 120.400 0.059 0.000 2.436 53 K HA 0.378 4.698 4.320 0.000 0.000 0.275 53 K C 1.686 178.316 176.600 0.050 0.000 0.999 53 K CA 0.472 56.793 56.287 0.056 0.000 0.980 53 K CB 0.573 33.097 32.500 0.040 0.000 0.919 53 K HN 0.832 nan 8.250 nan 0.000 0.484 54 A N 3.231 126.084 122.820 0.055 0.000 1.896 54 A HA -0.189 4.131 4.320 0.000 0.000 0.220 54 A C 1.690 179.294 177.584 0.033 0.000 1.206 54 A CA 2.367 54.433 52.037 0.048 0.000 0.647 54 A CB -0.850 18.178 19.000 0.047 0.000 0.828 54 A HN 0.767 nan 8.150 nan 0.000 0.455 55 G N -1.082 107.734 108.800 0.027 0.000 3.379 55 G HA2 0.408 4.368 3.960 0.000 0.000 0.253 55 G HA3 0.408 4.368 3.960 0.000 0.000 0.253 55 G C 0.124 175.034 174.900 0.016 0.000 1.262 55 G CA 0.622 45.734 45.100 0.020 0.000 0.959 55 G HN 0.679 nan 8.290 nan 0.000 0.524 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 29.709 29.700 0.015 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000