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 1m90_1_2 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 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 G N 0.906 109.706 108.800 0.001 0.000 2.414 2 G HA2 0.439 4.399 3.960 0.000 0.000 0.236 2 G HA3 0.439 4.399 3.960 0.000 0.000 0.236 2 G C 1.039 175.939 174.900 0.001 0.000 1.293 2 G CA 0.032 45.132 45.100 0.001 0.000 0.869 2 G HN 1.035 nan 8.290 nan 0.000 0.556 3 A N 2.033 124.853 122.820 0.001 0.000 2.208 3 A HA 0.397 4.717 4.320 0.000 0.000 0.209 3 A C 1.779 179.364 177.584 0.002 0.000 1.161 3 A CA 1.295 53.333 52.037 0.002 0.000 0.782 3 A CB -0.199 18.802 19.000 0.001 0.000 0.816 3 A HN 0.910 nan 8.150 nan 0.000 0.477 4 G N -1.030 107.771 108.800 0.002 0.000 3.286 4 G HA2 0.240 4.200 3.960 0.000 0.000 0.173 4 G HA3 0.240 4.200 3.960 0.000 0.000 0.173 4 G C 1.187 176.088 174.900 0.003 0.000 1.704 4 G CA 0.875 45.976 45.100 0.002 0.000 1.041 4 G HN 0.187 nan 8.290 nan 0.000 0.561 5 T N 2.663 117.218 114.554 0.003 0.000 2.649 5 T HA -0.135 4.215 4.350 0.000 0.000 0.268 5 T C 0.059 174.760 174.700 0.003 0.000 1.036 5 T CA 2.103 64.204 62.100 0.003 0.000 1.157 5 T CB -1.094 67.775 68.868 0.002 0.000 0.861 5 T HN 0.374 nan 8.240 nan 0.000 0.445 6 P HA 0.070 nan 4.420 nan 0.000 0.221 6 P C 1.167 178.469 177.300 0.003 0.000 1.150 6 P CA 0.964 64.066 63.100 0.002 0.000 0.800 6 P CB -0.056 31.645 31.700 0.002 0.000 0.787 7 S N -0.278 115.424 115.700 0.003 0.000 2.593 7 S HA 0.036 4.506 4.470 0.000 0.000 0.217 7 S C 1.626 176.229 174.600 0.005 0.000 0.966 7 S CA 0.292 58.494 58.200 0.004 0.000 0.914 7 S CB -0.314 62.888 63.200 0.004 0.000 0.776 7 S HN 0.156 nan 8.310 nan 0.000 0.523 8 Q N 0.519 120.322 119.800 0.005 0.000 2.424 8 Q HA 0.178 4.518 4.340 0.000 0.000 0.204 8 Q C 2.089 178.092 176.000 0.005 0.000 0.933 8 Q CA 0.510 56.316 55.803 0.006 0.000 0.929 8 Q CB -0.682 28.059 28.738 0.005 0.000 1.037 8 Q HN 0.561 nan 8.270 nan 0.000 0.511 9 G N 1.287 110.090 108.800 0.004 0.000 2.443 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 1.253 176.155 174.900 0.004 0.000 1.131 9 G CA 0.235 45.337 45.100 0.004 0.000 0.775 9 G HN 0.286 nan 8.290 nan 0.000 0.547 10 K N 0.352 120.754 120.400 0.004 0.000 2.505 10 K HA 0.105 4.425 4.320 0.000 0.000 0.192 10 K C 0.357 176.959 176.600 0.004 0.000 1.025 10 K CA 0.050 56.339 56.287 0.003 0.000 1.086 10 K CB 0.298 32.800 32.500 0.003 0.000 0.840 10 K HN 0.147 nan 8.250 nan 0.000 0.514 11 K N 2.773 123.175 120.400 0.005 0.000 2.278 11 K HA 0.033 4.353 4.320 0.000 0.000 0.237 11 K C 0.094 176.696 176.600 0.003 0.000 1.229 11 K CA -0.113 56.177 56.287 0.005 0.000 1.155 11 K CB -0.097 32.408 32.500 0.008 0.000 1.590 11 K HN 0.176 nan 8.250 nan 0.000 0.290 12 N N -0.090 118.611 118.700 0.001 0.000 2.365 12 N HA 0.006 4.746 4.740 0.000 0.000 0.257 12 N C -0.733 174.774 175.510 -0.005 0.000 1.287 12 N CA -0.441 52.608 53.050 -0.000 0.000 0.882 12 N CB 0.673 39.160 38.487 0.001 0.000 1.250 12 N HN -0.098 nan 8.380 nan 0.000 0.507 13 T N 0.365 114.914 114.554 -0.008 0.000 2.837 13 T HA 0.375 4.725 4.350 0.000 0.000 0.285 13 T C -0.289 174.391 174.700 -0.033 0.000 0.984 13 T CA 0.028 62.117 62.100 -0.018 0.000 1.049 13 T CB 1.528 70.386 68.868 -0.017 0.000 0.947 13 T HN 0.038 nan 8.240 nan 0.000 0.472 14 T N 2.548 117.075 114.554 -0.045 0.000 2.767 14 T HA 0.483 4.834 4.350 0.000 0.000 0.284 14 T C 1.178 175.791 174.700 -0.145 0.000 0.973 14 T CA -0.593 61.467 62.100 -0.066 0.000 0.996 14 T CB 1.158 70.003 68.868 -0.039 0.000 0.927 14 T HN 0.860 nan 8.240 nan 0.000 0.456 15 T N -0.435 113.974 114.554 -0.242 0.000 3.426 15 T HA 0.183 4.533 4.350 0.000 0.000 0.195 15 T C 0.414 174.750 174.700 -0.605 0.000 0.963 15 T CA -0.307 61.437 62.100 -0.594 0.000 1.154 15 T CB -0.227 68.130 68.868 -0.852 0.000 1.377 15 T HN 0.537 nan 8.240 nan 0.000 0.342 16 H N 3.445 122.335 119.070 -0.300 0.000 2.929 16 H HA 0.490 5.046 4.556 0.000 0.000 0.317 16 H C 0.356 175.669 175.328 -0.024 0.000 1.031 16 H CA 0.928 56.899 56.048 -0.128 0.000 1.466 16 H CB 0.467 30.196 29.762 -0.055 0.000 1.482 16 H HN 0.745 nan 8.280 nan 0.000 0.561 17 T N -0.320 114.332 114.554 0.164 0.000 2.865 17 T HA 0.309 4.659 4.350 0.000 0.000 0.294 17 T C -0.074 174.744 174.700 0.196 0.000 1.119 17 T CA -1.376 60.820 62.100 0.160 0.000 1.007 17 T CB 2.228 71.190 68.868 0.157 0.000 1.225 17 T HN 0.319 nan 8.240 nan 0.000 0.515 18 K N 0.715 121.190 120.400 0.124 0.000 2.466 18 K HA 0.188 4.508 4.320 0.000 0.000 0.278 18 K C 0.029 176.677 176.600 0.079 0.000 1.048 18 K CA -0.296 56.041 56.287 0.084 0.000 1.088 18 K CB -0.569 31.955 32.500 0.040 0.000 0.884 18 K HN 0.794 nan 8.250 nan 0.000 0.478 19 C N 5.801 125.140 119.300 0.065 0.000 2.527 19 C HA 0.287 4.747 4.460 0.000 0.000 0.396 19 C C 1.789 176.677 174.990 -0.170 0.000 1.289 19 C CA -0.604 58.400 59.018 -0.022 0.000 2.047 19 C CB 0.206 27.993 27.740 0.078 0.000 2.568 19 C HN 1.120 nan 8.230 nan 0.000 0.573 20 R N 2.458 122.765 120.500 -0.321 0.000 2.148 20 R HA -0.063 4.277 4.340 0.000 0.000 0.227 20 R C 2.359 178.379 176.300 -0.466 0.000 1.103 20 R CA 1.416 57.308 56.100 -0.346 0.000 0.983 20 R CB -0.224 29.873 30.300 -0.338 0.000 0.874 20 R HN 0.852 nan 8.270 nan 0.000 0.451 21 R N -0.168 119.922 120.500 -0.683 0.000 2.105 21 R HA -0.057 4.283 4.340 0.000 0.000 0.214 21 R C 2.177 178.302 176.300 -0.292 0.000 1.091 21 R CA 1.484 57.207 56.100 -0.629 0.000 1.007 21 R CB -0.057 29.664 30.300 -0.965 0.000 0.912 21 R HN 0.432 nan 8.270 nan 0.000 0.450 22 C N -2.223 116.966 119.300 -0.185 0.000 3.188 22 C HA 0.526 4.986 4.460 0.000 0.000 0.315 22 C C 1.492 176.446 174.990 -0.059 0.000 1.285 22 C CA 0.281 59.246 59.018 -0.087 0.000 1.729 22 C CB 0.366 28.089 27.740 -0.028 0.000 2.257 22 C HN 0.662 nan 8.230 nan 0.000 0.645 23 G N 0.766 109.528 108.800 -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 -0.268 174.631 174.900 -0.002 0.000 0.979 23 G CA 0.462 45.540 45.100 -0.036 0.000 0.641 23 G HN 0.620 nan 8.290 nan 0.000 0.530 24 E N 0.385 120.596 120.200 0.019 0.000 2.343 24 E HA 0.272 4.622 4.350 0.000 0.000 0.269 24 E C 0.556 177.198 176.600 0.071 0.000 1.047 24 E CA -0.581 55.843 56.400 0.040 0.000 0.874 24 E CB 1.100 30.828 29.700 0.048 0.000 1.033 24 E HN 0.372 nan 8.360 nan 0.000 0.409 25 K N 1.631 122.070 120.400 0.065 0.000 2.715 25 K HA 0.095 4.415 4.320 0.000 0.000 0.248 25 K C -0.358 176.315 176.600 0.122 0.000 1.276 25 K CA 0.168 56.510 56.287 0.092 0.000 1.209 25 K CB -0.295 32.243 32.500 0.064 0.000 1.509 25 K HN 0.166 nan 8.250 nan 0.000 0.261 26 S N 1.097 116.903 115.700 0.177 0.000 2.900 26 S HA 0.022 4.492 4.470 0.000 0.000 0.253 26 S C -0.872 173.969 174.600 0.402 0.000 1.029 26 S CA -0.511 57.824 58.200 0.225 0.000 1.096 26 S CB -0.023 63.259 63.200 0.137 0.000 1.067 26 S HN 0.482 nan 8.310 nan 0.000 0.610 27 Y N 3.438 123.870 120.300 0.220 0.000 2.486 27 Y HA 0.331 4.881 4.550 0.000 0.000 0.348 27 Y C 0.270 176.266 175.900 0.160 0.000 1.000 27 Y CA -1.240 56.985 58.100 0.210 0.000 1.253 27 Y CB -0.234 38.332 38.460 0.177 0.000 1.140 27 Y HN 0.252 nan 8.280 nan 0.000 0.526 28 H N 4.241 123.152 119.070 -0.265 0.000 3.089 28 H HA 0.060 4.616 4.556 0.000 0.000 0.262 28 H C 1.412 176.420 175.328 -0.533 0.000 1.160 28 H CA 0.608 56.399 56.048 -0.428 0.000 1.482 28 H CB 0.842 30.374 29.762 -0.384 0.000 1.511 28 H HN 0.871 nan 8.280 nan 0.000 0.483 29 T N 3.520 117.886 114.554 -0.314 0.000 2.977 29 T HA -0.091 4.259 4.350 0.000 0.000 0.271 29 T C 1.782 176.439 174.700 -0.072 0.000 1.105 29 T CA 1.132 63.126 62.100 -0.177 0.000 1.116 29 T CB -0.066 68.775 68.868 -0.044 0.000 0.878 29 T HN 0.526 nan 8.240 nan 0.000 0.509 30 K N 0.671 121.118 120.400 0.078 0.000 2.098 30 K HA 0.116 4.436 4.320 0.000 0.000 0.203 30 K C 2.154 178.753 176.600 -0.002 0.000 1.051 30 K CA 0.878 57.221 56.287 0.093 0.000 0.957 30 K CB -0.021 32.593 32.500 0.189 0.000 0.738 30 K HN 0.368 nan 8.250 nan 0.000 0.447 31 K N 0.588 120.958 120.400 -0.051 0.000 2.314 31 K HA 0.056 4.376 4.320 0.000 0.000 0.198 31 K C -0.060 176.421 176.600 -0.198 0.000 1.045 31 K CA -0.002 56.158 56.287 -0.211 0.000 0.988 31 K CB 0.319 32.587 32.500 -0.387 0.000 0.783 31 K HN -0.149 nan 8.250 nan 0.000 0.484 32 K N 0.364 120.578 120.400 -0.309 0.000 3.125 32 K HA -0.123 4.197 4.320 0.000 0.000 0.268 32 K C -1.172 175.235 176.600 -0.321 0.000 1.078 32 K CA 0.392 56.427 56.287 -0.419 0.000 0.775 32 K CB -2.284 30.156 32.500 -0.099 0.000 1.253 32 K HN 0.063 nan 8.250 nan 0.000 0.486 33 V N 0.162 119.861 119.914 -0.358 0.000 2.733 33 V HA 0.215 4.335 4.120 0.000 0.000 0.306 33 V C 0.049 176.199 176.094 0.092 0.000 1.084 33 V CA -1.176 61.092 62.300 -0.053 0.000 0.905 33 V CB 2.408 34.205 31.823 -0.044 0.000 1.010 33 V HN 0.437 nan 8.190 nan 0.000 0.424 34 C N 4.168 123.662 119.300 0.324 0.000 2.499 34 C HA 0.374 4.834 4.460 0.000 0.000 0.386 34 C C 2.002 177.148 174.990 0.260 0.000 1.293 34 C CA 0.404 59.649 59.018 0.379 0.000 1.884 34 C CB 0.411 28.421 27.740 0.450 0.000 2.509 34 C HN 1.114 nan 8.230 nan 0.000 0.566 35 S N 3.311 119.164 115.700 0.254 0.000 2.489 35 S HA -0.087 4.383 4.470 0.000 0.000 0.228 35 S C 1.724 176.426 174.600 0.169 0.000 0.995 35 S CA 1.338 59.659 58.200 0.202 0.000 0.934 35 S CB -0.148 63.166 63.200 0.189 0.000 0.771 35 S HN 0.832 nan 8.310 nan 0.000 0.522 36 S N 0.689 116.486 115.700 0.162 0.000 2.371 36 S HA -0.008 4.462 4.470 0.000 0.000 0.219 36 S C 1.951 176.622 174.600 0.118 0.000 1.040 36 S CA 0.824 59.099 58.200 0.124 0.000 0.958 36 S CB -0.499 62.759 63.200 0.097 0.000 0.860 36 S HN 0.883 nan 8.310 nan 0.000 0.487 37 C N -0.009 119.373 119.300 0.136 0.000 3.038 37 C HA 0.708 5.168 4.460 0.000 0.000 0.279 37 C C 1.795 176.870 174.990 0.142 0.000 1.276 37 C CA 0.259 59.343 59.018 0.110 0.000 1.697 37 C CB -0.444 27.346 27.740 0.084 0.000 2.032 37 C HN 0.805 nan 8.230 nan 0.000 0.636 38 G N 0.478 109.389 108.800 0.186 0.000 2.176 38 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 38 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 38 G C -0.140 174.892 174.900 0.219 0.000 0.979 38 G CA 0.235 45.439 45.100 0.174 0.000 0.641 38 G HN 0.772 nan 8.290 nan 0.000 0.530 39 F N 1.813 121.832 119.950 0.114 0.000 2.612 39 F HA 0.391 4.918 4.527 0.000 0.000 0.389 39 F C 1.576 177.489 175.800 0.187 0.000 1.055 39 F CA 1.527 59.599 58.000 0.120 0.000 1.232 39 F CB 0.520 39.577 39.000 0.096 0.000 1.044 39 F HN 1.174 nan 8.300 nan 0.000 0.560 40 G N 4.516 113.052 108.800 -0.441 0.000 2.254 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.225 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.225 40 G C 1.107 175.933 174.900 -0.125 0.000 1.003 40 G CA 0.432 45.328 45.100 -0.340 0.000 0.622 40 G HN 0.760 nan 8.290 nan 0.000 0.507 41 K N -0.057 120.321 120.400 -0.038 0.000 2.380 41 K HA 0.438 4.758 4.320 0.000 0.000 0.200 41 K C 0.754 177.362 176.600 0.014 0.000 1.201 41 K CA 1.056 57.342 56.287 -0.002 0.000 0.916 41 K CB 0.509 33.030 32.500 0.035 0.000 1.187 41 K HN 0.458 nan 8.250 nan 0.000 0.498 42 S N -0.814 114.909 115.700 0.039 0.000 2.526 42 S HA 0.574 5.044 4.470 0.000 0.000 0.293 42 S C 0.283 174.920 174.600 0.062 0.000 1.092 42 S CA -0.297 57.928 58.200 0.042 0.000 0.980 42 S CB 1.850 65.074 63.200 0.040 0.000 1.048 42 S HN 0.296 nan 8.310 nan 0.000 0.483 43 A N 4.516 127.364 122.820 0.046 0.000 1.897 43 A HA 0.201 4.521 4.320 0.000 0.000 0.215 43 A C 0.922 178.536 177.584 0.049 0.000 1.181 43 A CA 0.903 52.975 52.037 0.058 0.000 0.620 43 A CB -0.424 18.598 19.000 0.037 0.000 0.821 43 A HN 0.783 nan 8.150 nan 0.000 0.443 44 K N 0.428 120.842 120.400 0.023 0.000 2.219 44 K HA 0.247 4.567 4.320 0.000 0.000 0.258 44 K C -0.152 176.448 176.600 0.001 0.000 1.008 44 K CA -0.479 55.808 56.287 -0.000 0.000 0.928 44 K CB 0.414 32.900 32.500 -0.024 0.000 0.983 44 K HN 0.166 nan 8.250 nan 0.000 0.484 45 R N 2.233 122.721 120.500 -0.020 0.000 2.438 45 R HA 0.063 4.404 4.340 0.000 0.000 0.287 45 R C 0.169 176.423 176.300 -0.077 0.000 1.077 45 R CA -0.218 55.867 56.100 -0.025 0.000 1.034 45 R CB 0.696 30.975 30.300 -0.035 0.000 0.993 45 R HN 0.590 nan 8.270 nan 0.000 0.459 46 R N 2.105 122.573 120.500 -0.053 0.000 2.484 46 R HA -0.042 4.298 4.340 0.000 0.000 0.293 46 R C -0.906 175.260 176.300 -0.223 0.000 1.023 46 R CA 0.595 56.623 56.100 -0.120 0.000 1.037 46 R CB 0.247 30.566 30.300 0.032 0.000 0.951 46 R HN 0.652 nan 8.270 nan 0.000 0.418 47 D N 2.962 123.053 120.400 -0.515 0.000 2.769 47 D HA 0.282 4.922 4.640 0.000 0.000 0.219 47 D C -1.928 173.807 176.300 -0.941 0.000 1.245 47 D CA -0.388 53.310 54.000 -0.504 0.000 0.801 47 D CB 0.775 41.395 40.800 -0.301 0.000 1.598 47 D HN 0.421 nan 8.370 nan 0.000 0.485 48 Y N 0.781 120.789 120.300 -0.487 0.000 2.581 48 Y HA 0.328 4.878 4.550 0.000 0.000 0.345 48 Y C 0.988 176.540 175.900 -0.579 0.000 1.036 48 Y CA -0.853 56.842 58.100 -0.675 0.000 1.042 48 Y CB 1.970 39.535 38.460 -1.491 0.000 1.289 48 Y HN 0.278 nan 8.280 nan 0.000 0.471 49 E N 1.432 121.504 120.200 -0.214 0.000 2.274 49 E HA -0.101 4.249 4.350 0.000 0.000 0.194 49 E C 1.443 178.044 176.600 0.002 0.000 0.996 49 E CA 0.751 57.103 56.400 -0.079 0.000 0.840 49 E CB -0.039 29.672 29.700 0.019 0.000 0.772 49 E HN 0.827 nan 8.360 nan 0.000 0.491 50 W N 0.532 121.898 121.300 0.111 0.000 3.077 50 W HA 0.098 4.758 4.660 0.000 0.000 0.245 50 W C 0.633 177.188 176.519 0.060 0.000 1.316 50 W CA -0.154 57.230 57.345 0.065 0.000 1.537 50 W CB -0.456 29.025 29.460 0.035 0.000 1.131 50 W HN 0.024 nan 8.180 nan 0.000 0.695 51 Q N 1.729 121.518 119.800 -0.018 0.000 2.482 51 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 51 Q C 0.746 176.786 176.000 0.067 0.000 0.961 51 Q CA 0.742 56.558 55.803 0.022 0.000 0.945 51 Q CB 0.217 28.863 28.738 -0.153 0.000 1.012 51 Q HN 0.230 nan 8.270 nan 0.000 0.515 52 S N -1.434 114.313 115.700 0.078 0.000 2.638 52 S HA 0.430 4.900 4.470 0.000 0.000 0.274 52 S C -0.909 173.738 174.600 0.078 0.000 1.157 52 S CA -1.238 56.999 58.200 0.062 0.000 0.826 52 S CB 1.634 64.849 63.200 0.025 0.000 1.139 52 S HN -0.196 nan 8.310 nan 0.000 0.474 53 K N 0.973 121.408 120.400 0.059 0.000 2.436 53 K HA 0.318 4.638 4.320 0.000 0.000 0.275 53 K C 1.669 178.301 176.600 0.053 0.000 0.999 53 K CA 0.505 56.825 56.287 0.056 0.000 0.980 53 K CB 0.463 32.987 32.500 0.040 0.000 0.919 53 K HN 0.837 nan 8.250 nan 0.000 0.484 54 A N 3.137 125.991 122.820 0.057 0.000 1.940 54 A HA -0.174 4.146 4.320 0.000 0.000 0.221 54 A C 1.545 179.151 177.584 0.036 0.000 1.190 54 A CA 2.292 54.360 52.037 0.052 0.000 0.647 54 A CB -0.602 18.428 19.000 0.050 0.000 0.821 54 A HN 0.734 nan 8.150 nan 0.000 0.457 55 G N -0.939 107.878 108.800 0.029 0.000 3.678 55 G HA2 0.455 4.415 3.960 0.000 0.000 0.287 55 G HA3 0.455 4.415 3.960 0.000 0.000 0.287 55 G C -0.044 174.866 174.900 0.017 0.000 1.280 55 G CA 0.544 45.657 45.100 0.021 0.000 1.118 55 G HN 0.651 nan 8.290 nan 0.000 0.563 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