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 1n8r_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 68.869 68.868 0.001 0.000 0.612 2 G N 0.461 109.261 108.800 0.001 0.000 2.442 2 G HA2 0.490 4.450 3.960 0.000 0.000 0.249 2 G HA3 0.490 4.450 3.960 0.000 0.000 0.249 2 G C 0.958 175.859 174.900 0.002 0.000 1.263 2 G CA -0.019 45.082 45.100 0.001 0.000 0.846 2 G HN 1.013 nan 8.290 nan 0.000 0.555 3 A N 1.852 124.673 122.820 0.001 0.000 2.238 3 A HA 0.413 4.733 4.320 0.000 0.000 0.208 3 A C 1.727 179.313 177.584 0.003 0.000 1.177 3 A CA 1.103 53.142 52.037 0.002 0.000 0.804 3 A CB -0.251 18.750 19.000 0.002 0.000 0.823 3 A HN 0.885 nan 8.150 nan 0.000 0.482 4 G N -0.908 107.893 108.800 0.002 0.000 3.311 4 G HA2 0.219 4.179 3.960 0.000 0.000 0.169 4 G HA3 0.219 4.179 3.960 0.000 0.000 0.169 4 G C 1.199 176.101 174.900 0.003 0.000 1.852 4 G CA 0.916 46.017 45.100 0.002 0.000 1.010 4 G HN 0.190 nan 8.290 nan 0.000 0.530 5 T N 2.693 117.248 114.554 0.003 0.000 2.635 5 T HA -0.101 4.249 4.350 0.000 0.000 0.267 5 T C 0.115 174.817 174.700 0.003 0.000 1.040 5 T CA 2.139 64.241 62.100 0.003 0.000 1.156 5 T CB -1.030 67.840 68.868 0.002 0.000 0.863 5 T HN 0.362 nan 8.240 nan 0.000 0.430 6 P HA -0.006 nan 4.420 nan 0.000 0.218 6 P C 1.023 178.325 177.300 0.003 0.000 1.146 6 P CA 1.130 64.231 63.100 0.002 0.000 0.813 6 P CB -0.093 31.608 31.700 0.002 0.000 0.778 7 S N -0.648 115.053 115.700 0.003 0.000 2.605 7 S HA 0.072 4.542 4.470 0.000 0.000 0.217 7 S C 1.617 176.220 174.600 0.005 0.000 0.958 7 S CA 0.093 58.296 58.200 0.004 0.000 0.919 7 S CB -0.211 62.991 63.200 0.004 0.000 0.780 7 S HN 0.130 nan 8.310 nan 0.000 0.507 8 Q N 0.701 120.504 119.800 0.005 0.000 2.354 8 Q HA 0.186 4.526 4.340 0.000 0.000 0.203 8 Q C 2.155 178.158 176.000 0.005 0.000 0.933 8 Q CA 0.643 56.449 55.803 0.005 0.000 0.901 8 Q CB -0.792 27.950 28.738 0.005 0.000 1.007 8 Q HN 0.559 nan 8.270 nan 0.000 0.495 9 G N 1.135 109.937 108.800 0.004 0.000 2.448 9 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 9 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 9 G C 1.311 176.213 174.900 0.004 0.000 1.127 9 G CA 0.334 45.436 45.100 0.004 0.000 0.766 9 G HN 0.285 nan 8.290 nan 0.000 0.552 10 K N 0.273 120.676 120.400 0.004 0.000 2.487 10 K HA 0.080 4.400 4.320 0.000 0.000 0.192 10 K C 0.477 177.080 176.600 0.004 0.000 1.027 10 K CA 0.101 56.390 56.287 0.004 0.000 1.054 10 K CB 0.224 32.727 32.500 0.004 0.000 0.824 10 K HN 0.169 nan 8.250 nan 0.000 0.510 11 K N 2.742 123.145 120.400 0.005 0.000 2.278 11 K HA 0.026 4.346 4.320 0.000 0.000 0.237 11 K C 0.026 176.628 176.600 0.004 0.000 1.229 11 K CA -0.082 56.209 56.287 0.006 0.000 1.155 11 K CB -0.137 32.368 32.500 0.008 0.000 1.590 11 K HN 0.165 nan 8.250 nan 0.000 0.290 12 N N -0.082 118.619 118.700 0.002 0.000 2.433 12 N HA 0.011 4.751 4.740 0.000 0.000 0.270 12 N C -0.724 174.784 175.510 -0.003 0.000 1.354 12 N CA -0.446 52.605 53.050 0.000 0.000 0.889 12 N CB 0.687 39.175 38.487 0.001 0.000 1.285 12 N HN -0.101 nan 8.380 nan 0.000 0.503 13 T N 0.259 114.810 114.554 -0.006 0.000 2.867 13 T HA 0.385 4.735 4.350 0.000 0.000 0.282 13 T C -0.309 174.374 174.700 -0.028 0.000 1.000 13 T CA 0.003 62.094 62.100 -0.015 0.000 1.042 13 T CB 1.528 70.388 68.868 -0.013 0.000 0.973 13 T HN 0.046 nan 8.240 nan 0.000 0.465 14 T N 2.423 116.953 114.554 -0.040 0.000 2.767 14 T HA 0.479 4.829 4.350 0.000 0.000 0.284 14 T C 1.173 175.793 174.700 -0.134 0.000 0.973 14 T CA -0.570 61.495 62.100 -0.059 0.000 0.996 14 T CB 1.128 69.975 68.868 -0.035 0.000 0.927 14 T HN 0.861 nan 8.240 nan 0.000 0.456 15 T N -0.451 113.970 114.554 -0.223 0.000 3.429 15 T HA 0.182 4.532 4.350 0.000 0.000 0.212 15 T C 0.386 174.724 174.700 -0.603 0.000 0.980 15 T CA -0.277 61.480 62.100 -0.571 0.000 1.201 15 T CB -0.159 68.218 68.868 -0.819 0.000 1.289 15 T HN 0.541 nan 8.240 nan 0.000 0.346 16 H N 3.261 122.139 119.070 -0.320 0.000 2.767 16 H HA 0.526 5.082 4.556 0.000 0.000 0.316 16 H C 0.320 175.630 175.328 -0.030 0.000 1.059 16 H CA 0.747 56.711 56.048 -0.140 0.000 1.461 16 H CB 0.788 30.513 29.762 -0.061 0.000 1.475 16 H HN 0.724 nan 8.280 nan 0.000 0.531 17 T N -0.268 114.384 114.554 0.164 0.000 2.887 17 T HA 0.308 4.658 4.350 0.000 0.000 0.292 17 T C -0.021 174.799 174.700 0.200 0.000 1.087 17 T CA -1.348 60.850 62.100 0.163 0.000 1.009 17 T CB 2.189 71.153 68.868 0.160 0.000 1.203 17 T HN 0.305 nan 8.240 nan 0.000 0.518 18 K N 0.617 121.094 120.400 0.129 0.000 2.466 18 K HA 0.177 4.497 4.320 0.000 0.000 0.278 18 K C -0.066 176.579 176.600 0.075 0.000 1.048 18 K CA -0.237 56.100 56.287 0.083 0.000 1.088 18 K CB -0.547 31.978 32.500 0.042 0.000 0.884 18 K HN 0.784 nan 8.250 nan 0.000 0.478 19 C N 6.260 125.585 119.300 0.042 0.000 2.415 19 C HA 0.300 4.760 4.460 0.000 0.000 0.369 19 C C 1.813 176.680 174.990 -0.206 0.000 1.279 19 C CA -0.634 58.342 59.018 -0.071 0.000 1.886 19 C CB 0.031 27.777 27.740 0.011 0.000 2.468 19 C HN 1.120 nan 8.230 nan 0.000 0.553 20 R N 2.819 123.106 120.500 -0.355 0.000 2.127 20 R HA -0.119 4.221 4.340 0.000 0.000 0.238 20 R C 2.390 178.421 176.300 -0.450 0.000 1.134 20 R CA 1.745 57.630 56.100 -0.358 0.000 0.975 20 R CB -0.227 29.851 30.300 -0.371 0.000 0.865 20 R HN 0.856 nan 8.270 nan 0.000 0.447 21 R N -0.111 119.990 120.500 -0.665 0.000 2.064 21 R HA -0.076 4.264 4.340 0.000 0.000 0.221 21 R C 2.310 178.440 176.300 -0.283 0.000 1.136 21 R CA 1.611 57.357 56.100 -0.589 0.000 0.980 21 R CB -0.153 29.625 30.300 -0.870 0.000 0.876 21 R HN 0.471 nan 8.270 nan 0.000 0.437 22 C N -1.796 117.389 119.300 -0.191 0.000 2.926 22 C HA 0.503 4.963 4.460 0.000 0.000 0.272 22 C C 1.508 176.458 174.990 -0.067 0.000 1.249 22 C CA 0.128 59.089 59.018 -0.094 0.000 1.691 22 C CB 0.103 27.821 27.740 -0.037 0.000 1.983 22 C HN 0.709 nan 8.230 nan 0.000 0.615 23 G N 0.670 109.424 108.800 -0.077 0.000 2.205 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.261 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.261 23 G C -0.138 174.754 174.900 -0.013 0.000 0.980 23 G CA 0.574 45.646 45.100 -0.048 0.000 0.632 23 G HN 0.639 nan 8.290 nan 0.000 0.533 24 E N 0.255 120.458 120.200 0.006 0.000 2.349 24 E HA 0.305 4.655 4.350 0.000 0.000 0.262 24 E C 0.470 177.105 176.600 0.059 0.000 1.088 24 E CA -0.531 55.886 56.400 0.030 0.000 0.899 24 E CB 0.846 30.568 29.700 0.037 0.000 1.044 24 E HN 0.365 nan 8.360 nan 0.000 0.420 25 K N 1.227 121.663 120.400 0.059 0.000 2.333 25 K HA 0.167 4.487 4.320 0.000 0.000 0.241 25 K C -0.466 176.204 176.600 0.116 0.000 1.193 25 K CA 0.110 56.450 56.287 0.088 0.000 1.142 25 K CB -0.239 32.296 32.500 0.059 0.000 1.731 25 K HN 0.184 nan 8.250 nan 0.000 0.344 26 S N 1.692 117.503 115.700 0.185 0.000 2.960 26 S HA 0.013 4.483 4.470 0.000 0.000 0.256 26 S C -0.895 173.960 174.600 0.425 0.000 1.017 26 S CA -0.489 57.855 58.200 0.241 0.000 1.144 26 S CB -0.074 63.216 63.200 0.151 0.000 1.109 26 S HN 0.522 nan 8.310 nan 0.000 0.638 27 Y N 3.573 124.005 120.300 0.221 0.000 2.486 27 Y HA 0.342 4.892 4.550 0.000 0.000 0.348 27 Y C 0.255 176.252 175.900 0.163 0.000 1.000 27 Y CA -1.173 57.052 58.100 0.208 0.000 1.253 27 Y CB -0.227 38.338 38.460 0.175 0.000 1.140 27 Y HN 0.275 nan 8.280 nan 0.000 0.526 28 H N 4.323 123.264 119.070 -0.215 0.000 3.067 28 H HA 0.076 4.632 4.556 0.000 0.000 0.265 28 H C 1.472 176.499 175.328 -0.500 0.000 1.234 28 H CA 0.481 56.286 56.048 -0.404 0.000 1.452 28 H CB 0.824 30.343 29.762 -0.406 0.000 1.527 28 H HN 0.891 nan 8.280 nan 0.000 0.486 29 T N 3.282 117.662 114.554 -0.289 0.000 2.897 29 T HA -0.134 4.216 4.350 0.000 0.000 0.271 29 T C 1.735 176.384 174.700 -0.084 0.000 1.084 29 T CA 1.389 63.363 62.100 -0.211 0.000 1.123 29 T CB -0.033 68.786 68.868 -0.081 0.000 0.865 29 T HN 0.571 nan 8.240 nan 0.000 0.496 30 K N 0.406 120.863 120.400 0.096 0.000 2.211 30 K HA 0.112 4.432 4.320 0.000 0.000 0.201 30 K C 2.066 178.637 176.600 -0.048 0.000 1.052 30 K CA 0.730 57.054 56.287 0.061 0.000 0.973 30 K CB 0.065 32.647 32.500 0.136 0.000 0.766 30 K HN 0.384 nan 8.250 nan 0.000 0.466 31 K N 0.654 120.988 120.400 -0.110 0.000 2.361 31 K HA 0.079 4.399 4.320 0.000 0.000 0.194 31 K C -0.138 176.331 176.600 -0.219 0.000 1.032 31 K CA -0.123 56.016 56.287 -0.247 0.000 1.048 31 K CB 0.426 32.668 32.500 -0.430 0.000 0.842 31 K HN -0.150 nan 8.250 nan 0.000 0.526 32 K N 0.619 120.823 120.400 -0.327 0.000 3.077 32 K HA -0.152 4.168 4.320 0.000 0.000 0.264 32 K C -0.922 175.525 176.600 -0.256 0.000 1.008 32 K CA 0.476 56.502 56.287 -0.436 0.000 0.740 32 K CB -2.236 30.182 32.500 -0.137 0.000 1.273 32 K HN 0.055 nan 8.250 nan 0.000 0.477 33 V N -0.005 119.762 119.914 -0.245 0.000 2.777 33 V HA 0.165 4.285 4.120 0.000 0.000 0.306 33 V C -0.040 176.168 176.094 0.190 0.000 1.112 33 V CA -1.188 61.133 62.300 0.035 0.000 0.917 33 V CB 2.473 34.295 31.823 -0.003 0.000 1.018 33 V HN 0.435 nan 8.190 nan 0.000 0.426 34 C N 4.019 123.548 119.300 0.382 0.000 2.482 34 C HA 0.325 4.785 4.460 0.000 0.000 0.378 34 C C 2.045 177.201 174.990 0.276 0.000 1.284 34 C CA 0.409 59.669 59.018 0.402 0.000 1.826 34 C CB 0.273 28.264 27.740 0.419 0.000 2.473 34 C HN 1.127 nan 8.230 nan 0.000 0.562 35 S N 3.304 119.170 115.700 0.277 0.000 2.481 35 S HA -0.086 4.384 4.470 0.000 0.000 0.231 35 S C 1.673 176.380 174.600 0.179 0.000 0.996 35 S CA 1.435 59.769 58.200 0.224 0.000 0.942 35 S CB -0.086 63.254 63.200 0.233 0.000 0.768 35 S HN 0.812 nan 8.310 nan 0.000 0.520 36 S N 0.545 116.346 115.700 0.168 0.000 2.438 36 S HA 0.015 4.485 4.470 0.000 0.000 0.220 36 S C 1.941 176.612 174.600 0.119 0.000 1.045 36 S CA 0.672 58.948 58.200 0.126 0.000 0.940 36 S CB -0.498 62.758 63.200 0.092 0.000 0.863 36 S HN 0.880 nan 8.310 nan 0.000 0.539 37 C N 0.675 120.054 119.300 0.131 0.000 2.791 37 C HA 0.673 5.133 4.460 0.000 0.000 0.270 37 C C 1.818 176.895 174.990 0.145 0.000 1.257 37 C CA 0.148 59.230 59.018 0.107 0.000 1.699 37 C CB -0.707 27.077 27.740 0.074 0.000 1.904 37 C HN 0.816 nan 8.230 nan 0.000 0.603 38 G N 0.434 109.347 108.800 0.188 0.000 2.184 38 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 38 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 38 G C -0.098 174.930 174.900 0.213 0.000 0.975 38 G CA 0.299 45.506 45.100 0.178 0.000 0.642 38 G HN 0.843 nan 8.290 nan 0.000 0.536 39 F N 1.591 121.601 119.950 0.101 0.000 2.623 39 F HA 0.381 4.908 4.527 0.000 0.000 0.383 39 F C 1.572 177.469 175.800 0.161 0.000 1.077 39 F CA 1.524 59.581 58.000 0.095 0.000 1.268 39 F CB 0.511 39.545 39.000 0.057 0.000 1.053 39 F HN 1.178 nan 8.300 nan 0.000 0.571 40 G N 4.462 112.940 108.800 -0.537 0.000 2.234 40 G HA2 -0.357 3.603 3.960 0.000 0.000 0.235 40 G HA3 -0.357 3.603 3.960 0.000 0.000 0.235 40 G C 1.076 175.888 174.900 -0.147 0.000 0.997 40 G CA 0.514 45.367 45.100 -0.412 0.000 0.623 40 G HN 0.815 nan 8.290 nan 0.000 0.514 41 K N -0.198 120.172 120.400 -0.049 0.000 2.325 41 K HA 0.476 4.796 4.320 0.000 0.000 0.203 41 K C 0.842 177.448 176.600 0.011 0.000 1.128 41 K CA 1.029 57.314 56.287 -0.003 0.000 0.931 41 K CB 0.510 33.035 32.500 0.040 0.000 1.125 41 K HN 0.406 nan 8.250 nan 0.000 0.487 42 S N -0.925 114.797 115.700 0.037 0.000 2.526 42 S HA 0.581 5.051 4.470 0.000 0.000 0.293 42 S C 0.238 174.873 174.600 0.059 0.000 1.092 42 S CA -0.343 57.881 58.200 0.040 0.000 0.980 42 S CB 1.808 65.032 63.200 0.041 0.000 1.048 42 S HN 0.323 nan 8.310 nan 0.000 0.483 43 A N 4.459 127.305 122.820 0.044 0.000 1.897 43 A HA 0.184 4.504 4.320 0.000 0.000 0.215 43 A C 0.922 178.536 177.584 0.051 0.000 1.181 43 A CA 0.937 53.008 52.037 0.058 0.000 0.620 43 A CB -0.427 18.595 19.000 0.036 0.000 0.821 43 A HN 0.780 nan 8.150 nan 0.000 0.443 44 K N 0.339 120.753 120.400 0.024 0.000 2.219 44 K HA 0.238 4.558 4.320 0.000 0.000 0.258 44 K C -0.175 176.427 176.600 0.002 0.000 1.008 44 K CA -0.446 55.843 56.287 0.002 0.000 0.928 44 K CB 0.370 32.858 32.500 -0.020 0.000 0.983 44 K HN 0.164 nan 8.250 nan 0.000 0.484 45 R N 2.154 122.641 120.500 -0.021 0.000 2.390 45 R HA 0.088 4.428 4.340 0.000 0.000 0.291 45 R C 0.119 176.373 176.300 -0.076 0.000 1.070 45 R CA -0.324 55.761 56.100 -0.026 0.000 1.014 45 R CB 0.762 31.040 30.300 -0.037 0.000 1.007 45 R HN 0.579 nan 8.270 nan 0.000 0.466 46 R N 1.880 122.350 120.500 -0.049 0.000 2.502 46 R HA -0.072 4.268 4.340 0.000 0.000 0.292 46 R C -0.884 175.289 176.300 -0.213 0.000 0.998 46 R CA 0.776 56.814 56.100 -0.104 0.000 1.056 46 R CB 0.202 30.529 30.300 0.044 0.000 0.939 46 R HN 0.627 nan 8.270 nan 0.000 0.411 47 D N 3.047 123.145 120.400 -0.504 0.000 2.787 47 D HA 0.236 4.876 4.640 0.000 0.000 0.215 47 D C -1.971 173.774 176.300 -0.925 0.000 1.246 47 D CA -0.390 53.309 54.000 -0.502 0.000 0.798 47 D CB 0.634 41.251 40.800 -0.306 0.000 1.649 47 D HN 0.402 nan 8.370 nan 0.000 0.507 48 Y N 1.410 121.420 120.300 -0.484 0.000 2.477 48 Y HA 0.307 4.857 4.550 0.000 0.000 0.347 48 Y C 1.174 176.705 175.900 -0.616 0.000 0.981 48 Y CA -0.844 56.836 58.100 -0.701 0.000 1.033 48 Y CB 2.119 39.639 38.460 -1.566 0.000 1.245 48 Y HN 0.283 nan 8.280 nan 0.000 0.455 49 E N 2.118 122.187 120.200 -0.219 0.000 2.153 49 E HA -0.162 4.188 4.350 0.000 0.000 0.194 49 E C 1.644 178.250 176.600 0.010 0.000 0.988 49 E CA 1.189 57.544 56.400 -0.074 0.000 0.811 49 E CB -0.104 29.615 29.700 0.031 0.000 0.746 49 E HN 0.862 nan 8.360 nan 0.000 0.466 50 W N 0.854 122.222 121.300 0.113 0.000 2.848 50 W HA 0.008 4.668 4.660 0.000 0.000 0.241 50 W C 0.818 177.376 176.519 0.064 0.000 1.289 50 W CA 0.020 57.407 57.345 0.070 0.000 1.396 50 W CB -0.646 28.841 29.460 0.045 0.000 1.138 50 W HN 0.075 nan 8.180 nan 0.000 0.677 51 Q N 1.620 121.404 119.800 -0.026 0.000 2.488 51 Q HA -0.045 4.295 4.340 0.000 0.000 0.211 51 Q C 0.845 176.884 176.000 0.064 0.000 0.967 51 Q CA 1.065 56.863 55.803 -0.009 0.000 0.926 51 Q CB 0.095 28.715 28.738 -0.196 0.000 0.992 51 Q HN 0.253 nan 8.270 nan 0.000 0.506 52 S N -1.201 114.544 115.700 0.075 0.000 2.607 52 S HA 0.429 4.899 4.470 0.000 0.000 0.273 52 S C -0.889 173.759 174.600 0.080 0.000 1.148 52 S CA -1.259 56.978 58.200 0.062 0.000 0.833 52 S CB 1.740 64.955 63.200 0.025 0.000 1.130 52 S HN -0.187 nan 8.310 nan 0.000 0.470 53 K N 0.987 121.424 120.400 0.062 0.000 2.485 53 K HA 0.274 4.594 4.320 0.000 0.000 0.277 53 K C 1.633 178.266 176.600 0.055 0.000 0.990 53 K CA 0.493 56.815 56.287 0.058 0.000 0.994 53 K CB 0.321 32.846 32.500 0.042 0.000 0.906 53 K HN 0.854 nan 8.250 nan 0.000 0.488 54 A N 2.941 125.797 122.820 0.059 0.000 1.997 54 A HA -0.162 4.158 4.320 0.000 0.000 0.221 54 A C 1.512 179.119 177.584 0.038 0.000 1.172 54 A CA 2.224 54.293 52.037 0.054 0.000 0.645 54 A CB -0.449 18.582 19.000 0.052 0.000 0.813 54 A HN 0.732 nan 8.150 nan 0.000 0.454 55 G N -1.061 107.758 108.800 0.031 0.000 3.959 55 G HA2 0.471 4.431 3.960 0.000 0.000 0.298 55 G HA3 0.471 4.431 3.960 0.000 0.000 0.298 55 G C -0.094 174.817 174.900 0.019 0.000 1.211 55 G CA 0.491 45.605 45.100 0.022 0.000 1.001 55 G HN 0.589 nan 8.290 nan 0.000 0.561 56 E N 0.000 120.212 120.200 0.020 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 29.710 29.700 0.017 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000