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 3ccv_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 0.001 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 0.001 0.000 0.612 2 G N 0.693 109.494 108.800 0.001 0.000 2.483 2 G HA2 0.489 4.449 3.960 0.000 0.000 0.248 2 G HA3 0.489 4.449 3.960 0.000 0.000 0.248 2 G C 1.020 175.920 174.900 0.001 0.000 1.248 2 G CA -0.083 45.017 45.100 0.001 0.000 0.838 2 G HN 1.027 nan 8.290 nan 0.000 0.566 3 A N 1.767 124.588 122.820 0.001 0.000 2.206 3 A HA 0.357 4.677 4.320 0.000 0.000 0.211 3 A C 1.798 179.384 177.584 0.002 0.000 1.158 3 A CA 1.316 53.354 52.037 0.002 0.000 0.761 3 A CB -0.303 18.697 19.000 0.001 0.000 0.801 3 A HN 0.897 nan 8.150 nan 0.000 0.473 4 G N -0.921 107.880 108.800 0.002 0.000 3.229 4 G HA2 0.222 4.182 3.960 0.000 0.000 0.165 4 G HA3 0.222 4.182 3.960 0.000 0.000 0.165 4 G C 1.218 176.119 174.900 0.003 0.000 1.753 4 G CA 0.888 45.989 45.100 0.002 0.000 1.054 4 G HN 0.217 nan 8.290 nan 0.000 0.544 5 T N 2.681 117.236 114.554 0.003 0.000 2.624 5 T HA -0.131 4.219 4.350 0.000 0.000 0.268 5 T C 0.065 174.767 174.700 0.003 0.000 1.041 5 T CA 2.096 64.198 62.100 0.003 0.000 1.159 5 T CB -1.184 67.685 68.868 0.002 0.000 0.863 5 T HN 0.363 nan 8.240 nan 0.000 0.434 6 P HA 0.024 nan 4.420 nan 0.000 0.218 6 P C 1.303 178.605 177.300 0.003 0.000 1.148 6 P CA 1.065 64.166 63.100 0.002 0.000 0.822 6 P CB -0.122 31.579 31.700 0.002 0.000 0.784 7 S N -0.466 115.236 115.700 0.003 0.000 2.603 7 S HA -0.002 4.468 4.470 0.000 0.000 0.220 7 S C 1.770 176.373 174.600 0.004 0.000 0.967 7 S CA 0.418 58.620 58.200 0.003 0.000 0.920 7 S CB -0.366 62.837 63.200 0.004 0.000 0.773 7 S HN 0.165 nan 8.310 nan 0.000 0.529 8 Q N 0.744 120.546 119.800 0.004 0.000 2.245 8 Q HA 0.120 4.460 4.340 0.000 0.000 0.201 8 Q C 2.261 178.264 176.000 0.005 0.000 0.955 8 Q CA 0.937 56.743 55.803 0.005 0.000 0.870 8 Q CB -0.992 27.749 28.738 0.005 0.000 0.945 8 Q HN 0.563 nan 8.270 nan 0.000 0.461 9 G N 1.229 110.031 108.800 0.004 0.000 2.470 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 9 G C 1.339 176.241 174.900 0.003 0.000 1.121 9 G CA 0.411 45.513 45.100 0.003 0.000 0.766 9 G HN 0.302 nan 8.290 nan 0.000 0.553 10 K N 0.179 120.581 120.400 0.003 0.000 2.459 10 K HA 0.078 4.398 4.320 0.000 0.000 0.193 10 K C 0.481 177.083 176.600 0.003 0.000 1.030 10 K CA 0.093 56.382 56.287 0.003 0.000 1.026 10 K CB 0.241 32.743 32.500 0.003 0.000 0.809 10 K HN 0.167 nan 8.250 nan 0.000 0.504 11 K N 2.811 123.213 120.400 0.004 0.000 2.083 11 K HA 0.015 4.335 4.320 0.000 0.000 0.246 11 K C 0.148 176.750 176.600 0.002 0.000 1.160 11 K CA -0.002 56.288 56.287 0.004 0.000 1.060 11 K CB -0.083 32.422 32.500 0.007 0.000 1.417 11 K HN 0.168 nan 8.250 nan 0.000 0.329 12 N N 0.008 118.708 118.700 -0.000 0.000 2.240 12 N HA -0.012 4.728 4.740 0.000 0.000 0.240 12 N C -0.584 174.922 175.510 -0.007 0.000 1.277 12 N CA -0.406 52.643 53.050 -0.002 0.000 0.873 12 N CB 0.613 39.100 38.487 -0.000 0.000 1.222 12 N HN -0.045 nan 8.380 nan 0.000 0.507 13 T N 0.579 115.127 114.554 -0.011 0.000 2.909 13 T HA 0.349 4.699 4.350 0.000 0.000 0.289 13 T C -0.307 174.371 174.700 -0.037 0.000 1.005 13 T CA 0.245 62.333 62.100 -0.021 0.000 1.084 13 T CB 1.317 70.172 68.868 -0.022 0.000 0.975 13 T HN 0.041 nan 8.240 nan 0.000 0.509 14 T N 2.332 116.856 114.554 -0.050 0.000 2.771 14 T HA 0.475 4.825 4.350 0.000 0.000 0.281 14 T C 1.179 175.786 174.700 -0.155 0.000 0.982 14 T CA -0.637 61.420 62.100 -0.071 0.000 0.978 14 T CB 1.186 70.030 68.868 -0.040 0.000 0.930 14 T HN 0.859 nan 8.240 nan 0.000 0.447 15 T N -0.413 113.987 114.554 -0.257 0.000 3.463 15 T HA 0.183 4.533 4.350 0.000 0.000 0.203 15 T C 0.431 174.772 174.700 -0.598 0.000 0.955 15 T CA -0.267 61.451 62.100 -0.637 0.000 1.230 15 T CB -0.231 68.063 68.868 -0.957 0.000 1.392 15 T HN 0.533 nan 8.240 nan 0.000 0.361 16 H N 3.475 122.376 119.070 -0.282 0.000 2.929 16 H HA 0.476 5.032 4.556 0.000 0.000 0.317 16 H C 0.367 175.688 175.328 -0.011 0.000 1.031 16 H CA 0.874 56.862 56.048 -0.101 0.000 1.466 16 H CB 0.384 30.127 29.762 -0.032 0.000 1.482 16 H HN 0.740 nan 8.280 nan 0.000 0.561 17 T N -0.159 114.499 114.554 0.173 0.000 2.865 17 T HA 0.320 4.670 4.350 0.000 0.000 0.294 17 T C -0.022 174.800 174.700 0.203 0.000 1.119 17 T CA -1.367 60.832 62.100 0.165 0.000 1.007 17 T CB 2.235 71.197 68.868 0.157 0.000 1.225 17 T HN 0.307 nan 8.240 nan 0.000 0.515 18 K N 0.523 121.002 120.400 0.131 0.000 2.491 18 K HA 0.194 4.514 4.320 0.000 0.000 0.279 18 K C -0.071 176.586 176.600 0.095 0.000 1.026 18 K CA -0.276 56.067 56.287 0.094 0.000 1.070 18 K CB -0.397 32.131 32.500 0.047 0.000 0.887 18 K HN 0.785 nan 8.250 nan 0.000 0.481 19 C N 6.220 125.571 119.300 0.085 0.000 2.415 19 C HA 0.290 4.750 4.460 0.000 0.000 0.369 19 C C 1.839 176.748 174.990 -0.134 0.000 1.279 19 C CA -0.615 58.415 59.018 0.021 0.000 1.886 19 C CB 0.024 27.842 27.740 0.130 0.000 2.468 19 C HN 1.120 nan 8.230 nan 0.000 0.553 20 R N 2.703 123.046 120.500 -0.261 0.000 2.103 20 R HA -0.130 4.210 4.340 0.000 0.000 0.242 20 R C 2.444 178.486 176.300 -0.430 0.000 1.142 20 R CA 1.889 57.810 56.100 -0.299 0.000 0.960 20 R CB -0.238 29.901 30.300 -0.269 0.000 0.858 20 R HN 0.852 nan 8.270 nan 0.000 0.439 21 R N 0.053 120.123 120.500 -0.718 0.000 2.057 21 R HA -0.093 4.247 4.340 0.000 0.000 0.224 21 R C 2.453 178.568 176.300 -0.307 0.000 1.136 21 R CA 1.729 57.427 56.100 -0.671 0.000 0.968 21 R CB -0.304 29.347 30.300 -1.081 0.000 0.863 21 R HN 0.487 nan 8.270 nan 0.000 0.433 22 C N -1.839 117.346 119.300 -0.192 0.000 2.674 22 C HA 0.485 4.945 4.460 0.000 0.000 0.276 22 C C 1.638 176.594 174.990 -0.058 0.000 1.300 22 C CA 0.266 59.231 59.018 -0.088 0.000 1.732 22 C CB 0.126 27.852 27.740 -0.023 0.000 2.076 22 C HN 0.728 nan 8.230 nan 0.000 0.548 23 G N 0.404 109.169 108.800 -0.057 0.000 2.217 23 G HA2 -0.167 3.793 3.960 0.000 0.000 0.246 23 G HA3 -0.167 3.793 3.960 0.000 0.000 0.246 23 G C -0.166 174.736 174.900 0.004 0.000 0.990 23 G CA 0.396 45.477 45.100 -0.032 0.000 0.627 23 G HN 0.613 nan 8.290 nan 0.000 0.522 24 E N 0.481 120.696 120.200 0.025 0.000 2.373 24 E HA 0.271 4.621 4.350 0.000 0.000 0.263 24 E C 0.526 177.172 176.600 0.078 0.000 1.073 24 E CA -0.459 55.968 56.400 0.045 0.000 0.894 24 E CB 0.910 30.640 29.700 0.051 0.000 1.008 24 E HN 0.382 nan 8.360 nan 0.000 0.420 25 K N 1.399 121.842 120.400 0.072 0.000 2.480 25 K HA 0.125 4.445 4.320 0.000 0.000 0.241 25 K C -0.363 176.316 176.600 0.131 0.000 1.261 25 K CA 0.149 56.497 56.287 0.101 0.000 1.193 25 K CB -0.256 32.287 32.500 0.071 0.000 1.598 25 K HN 0.160 nan 8.250 nan 0.000 0.278 26 S N 1.267 117.084 115.700 0.195 0.000 2.900 26 S HA 0.021 4.491 4.470 0.000 0.000 0.253 26 S C -0.927 173.936 174.600 0.438 0.000 1.029 26 S CA -0.492 57.855 58.200 0.247 0.000 1.096 26 S CB -0.006 63.275 63.200 0.135 0.000 1.067 26 S HN 0.506 nan 8.310 nan 0.000 0.610 27 Y N 3.495 123.944 120.300 0.249 0.000 2.585 27 Y HA 0.316 4.866 4.550 0.000 0.000 0.354 27 Y C 0.345 176.346 175.900 0.168 0.000 1.024 27 Y CA -1.086 57.148 58.100 0.222 0.000 1.321 27 Y CB -0.364 38.210 38.460 0.191 0.000 1.151 27 Y HN 0.266 nan 8.280 nan 0.000 0.525 28 H N 4.158 123.054 119.070 -0.290 0.000 3.160 28 H HA 0.025 4.581 4.556 0.000 0.000 0.257 28 H C 1.496 176.524 175.328 -0.500 0.000 1.140 28 H CA 0.618 56.397 56.048 -0.449 0.000 1.492 28 H CB 0.748 30.244 29.762 -0.442 0.000 1.529 28 H HN 0.850 nan 8.280 nan 0.000 0.490 29 T N 3.141 117.544 114.554 -0.252 0.000 2.996 29 T HA -0.116 4.234 4.350 0.000 0.000 0.271 29 T C 1.582 176.255 174.700 -0.044 0.000 1.126 29 T CA 1.498 63.527 62.100 -0.118 0.000 1.103 29 T CB -0.000 68.861 68.868 -0.011 0.000 0.870 29 T HN 0.632 nan 8.240 nan 0.000 0.528 30 K N -0.324 120.131 120.400 0.092 0.000 2.276 30 K HA 0.164 4.484 4.320 0.000 0.000 0.198 30 K C 2.189 178.784 176.600 -0.008 0.000 1.052 30 K CA 0.514 56.854 56.287 0.089 0.000 0.984 30 K CB 0.259 32.850 32.500 0.152 0.000 0.836 30 K HN 0.233 nan 8.250 nan 0.000 0.490 31 K N 0.485 120.841 120.400 -0.073 0.000 2.356 31 K HA 0.091 4.411 4.320 0.000 0.000 0.195 31 K C -0.117 176.352 176.600 -0.218 0.000 1.037 31 K CA 0.107 56.259 56.287 -0.226 0.000 1.014 31 K CB 0.479 32.736 32.500 -0.404 0.000 0.815 31 K HN -0.159 nan 8.250 nan 0.000 0.507 32 K N 0.480 120.684 120.400 -0.326 0.000 3.117 32 K HA -0.132 4.188 4.320 0.000 0.000 0.269 32 K C -0.982 175.372 176.600 -0.411 0.000 1.098 32 K CA 0.410 56.420 56.287 -0.462 0.000 0.785 32 K CB -2.342 30.090 32.500 -0.114 0.000 1.242 32 K HN 0.056 nan 8.250 nan 0.000 0.491 33 V N 0.075 119.727 119.914 -0.438 0.000 2.760 33 V HA 0.267 4.387 4.120 0.000 0.000 0.309 33 V C 0.053 176.144 176.094 -0.004 0.000 1.077 33 V CA -1.154 61.065 62.300 -0.135 0.000 0.910 33 V CB 2.515 34.289 31.823 -0.082 0.000 1.008 33 V HN 0.436 nan 8.190 nan 0.000 0.424 34 C N 3.870 123.320 119.300 0.250 0.000 2.347 34 C HA 0.402 4.862 4.460 0.000 0.000 0.353 34 C C 1.956 177.095 174.990 0.247 0.000 1.273 34 C CA 0.299 59.528 59.018 0.352 0.000 1.861 34 C CB 0.423 28.446 27.740 0.471 0.000 2.420 34 C HN 1.109 nan 8.230 nan 0.000 0.542 35 S N 3.391 119.240 115.700 0.249 0.000 2.489 35 S HA -0.082 4.388 4.470 0.000 0.000 0.228 35 S C 1.636 176.337 174.600 0.168 0.000 0.995 35 S CA 1.368 59.688 58.200 0.200 0.000 0.934 35 S CB -0.102 63.212 63.200 0.189 0.000 0.771 35 S HN 0.829 nan 8.310 nan 0.000 0.522 36 S N 0.729 116.525 115.700 0.159 0.000 2.370 36 S HA -0.014 4.456 4.470 0.000 0.000 0.214 36 S C 2.077 176.745 174.600 0.114 0.000 1.033 36 S CA 0.749 59.023 58.200 0.123 0.000 0.941 36 S CB -0.634 62.622 63.200 0.095 0.000 0.886 36 S HN 0.879 nan 8.310 nan 0.000 0.521 37 C N 0.689 120.065 119.300 0.127 0.000 2.673 37 C HA 0.636 5.096 4.460 0.000 0.000 0.264 37 C C 1.828 176.896 174.990 0.131 0.000 1.304 37 C CA 0.269 59.347 59.018 0.100 0.000 1.727 37 C CB -0.749 27.040 27.740 0.082 0.000 1.932 37 C HN 0.903 nan 8.230 nan 0.000 0.563 38 G N 0.196 109.104 108.800 0.180 0.000 2.143 38 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 38 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 38 G C -0.173 174.859 174.900 0.220 0.000 0.981 38 G CA 0.200 45.402 45.100 0.170 0.000 0.665 38 G HN 0.765 nan 8.290 nan 0.000 0.528 39 F N 1.439 121.459 119.950 0.117 0.000 2.608 39 F HA 0.408 4.935 4.527 0.000 0.000 0.380 39 F C 1.559 177.470 175.800 0.184 0.000 1.083 39 F CA 1.118 59.194 58.000 0.127 0.000 1.266 39 F CB 0.623 39.697 39.000 0.123 0.000 1.076 39 F HN 1.183 nan 8.300 nan 0.000 0.574 40 G N 4.480 113.017 108.800 -0.437 0.000 2.225 40 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 40 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 40 G C 1.164 175.991 174.900 -0.122 0.000 0.988 40 G CA 0.552 45.431 45.100 -0.368 0.000 0.625 40 G HN 0.761 nan 8.290 nan 0.000 0.527 41 K N 0.252 120.634 120.400 -0.030 0.000 2.325 41 K HA 0.364 4.684 4.320 0.000 0.000 0.203 41 K C 0.952 177.565 176.600 0.022 0.000 1.128 41 K CA 1.270 57.559 56.287 0.004 0.000 0.931 41 K CB 0.407 32.930 32.500 0.037 0.000 1.125 41 K HN 0.831 nan 8.250 nan 0.000 0.487 42 S N -1.200 114.529 115.700 0.048 0.000 2.541 42 S HA 0.563 5.033 4.470 0.000 0.000 0.280 42 S C 0.503 175.145 174.600 0.069 0.000 1.112 42 S CA -0.396 57.832 58.200 0.047 0.000 0.925 42 S CB 1.878 65.099 63.200 0.036 0.000 1.067 42 S HN 0.197 nan 8.310 nan 0.000 0.479 43 A N 2.663 125.515 122.820 0.054 0.000 1.933 43 A HA 0.090 4.410 4.320 0.000 0.000 0.218 43 A C 1.027 178.640 177.584 0.049 0.000 1.175 43 A CA 0.979 53.054 52.037 0.064 0.000 0.628 43 A CB -0.632 18.392 19.000 0.041 0.000 0.814 43 A HN 0.825 nan 8.150 nan 0.000 0.444 44 K N 0.330 120.743 120.400 0.022 0.000 2.219 44 K HA 0.252 4.572 4.320 0.000 0.000 0.258 44 K C -0.217 176.379 176.600 -0.006 0.000 1.008 44 K CA -0.579 55.706 56.287 -0.004 0.000 0.928 44 K CB 0.401 32.885 32.500 -0.026 0.000 0.983 44 K HN 0.149 nan 8.250 nan 0.000 0.484 45 R N 2.252 122.733 120.500 -0.031 0.000 2.389 45 R HA 0.069 4.409 4.340 0.000 0.000 0.295 45 R C 0.177 176.417 176.300 -0.100 0.000 1.075 45 R CA -0.210 55.866 56.100 -0.039 0.000 1.005 45 R CB 0.518 30.789 30.300 -0.048 0.000 0.987 45 R HN 0.583 nan 8.270 nan 0.000 0.452 46 R N 2.115 122.566 120.500 -0.081 0.000 2.458 46 R HA -0.047 4.293 4.340 0.000 0.000 0.303 46 R C -0.921 175.214 176.300 -0.274 0.000 1.013 46 R CA 0.580 56.574 56.100 -0.178 0.000 1.026 46 R CB 0.145 30.440 30.300 -0.009 0.000 0.948 46 R HN 0.620 nan 8.270 nan 0.000 0.417 47 D N 3.556 123.624 120.400 -0.552 0.000 2.937 47 D HA 0.248 4.888 4.640 0.000 0.000 0.215 47 D C -1.859 173.954 176.300 -0.811 0.000 1.274 47 D CA -0.369 53.339 54.000 -0.486 0.000 0.869 47 D CB 0.731 41.355 40.800 -0.294 0.000 1.675 47 D HN 0.411 nan 8.370 nan 0.000 0.538 48 Y N 1.193 121.210 120.300 -0.471 0.000 2.570 48 Y HA 0.340 4.890 4.550 0.000 0.000 0.345 48 Y C 1.219 176.744 175.900 -0.625 0.000 1.014 48 Y CA -0.866 56.828 58.100 -0.677 0.000 1.063 48 Y CB 1.964 39.597 38.460 -1.378 0.000 1.272 48 Y HN 0.296 nan 8.280 nan 0.000 0.477 49 E N 1.444 121.483 120.200 -0.268 0.000 2.285 49 E HA -0.106 4.244 4.350 0.000 0.000 0.194 49 E C 1.541 178.109 176.600 -0.053 0.000 0.997 49 E CA 0.775 57.102 56.400 -0.122 0.000 0.845 49 E CB -0.058 29.641 29.700 -0.001 0.000 0.782 49 E HN 0.816 nan 8.360 nan 0.000 0.491 50 W N 0.686 122.044 121.300 0.098 0.000 3.077 50 W HA 0.072 4.732 4.660 0.000 0.000 0.245 50 W C 0.663 177.215 176.519 0.055 0.000 1.316 50 W CA -0.103 57.275 57.345 0.055 0.000 1.537 50 W CB -0.537 28.938 29.460 0.025 0.000 1.131 50 W HN 0.027 nan 8.180 nan 0.000 0.695 51 Q N 1.816 121.580 119.800 -0.060 0.000 2.515 51 Q HA -0.016 4.324 4.340 0.000 0.000 0.212 51 Q C 0.644 176.678 176.000 0.057 0.000 0.970 51 Q CA 0.828 56.627 55.803 -0.006 0.000 0.941 51 Q CB 0.051 28.669 28.738 -0.200 0.000 0.998 51 Q HN 0.252 nan 8.270 nan 0.000 0.518 52 S N -1.385 114.359 115.700 0.075 0.000 2.588 52 S HA 0.388 4.858 4.470 0.000 0.000 0.269 52 S C -0.984 173.662 174.600 0.077 0.000 1.157 52 S CA -1.261 56.975 58.200 0.060 0.000 0.824 52 S CB 1.601 64.813 63.200 0.021 0.000 1.126 52 S HN -0.176 nan 8.310 nan 0.000 0.464 53 K N 1.033 121.469 120.400 0.060 0.000 2.485 53 K HA 0.310 4.630 4.320 0.000 0.000 0.277 53 K C 1.679 178.310 176.600 0.051 0.000 0.990 53 K CA 0.509 56.830 56.287 0.056 0.000 0.994 53 K CB 0.338 32.863 32.500 0.040 0.000 0.906 53 K HN 0.859 nan 8.250 nan 0.000 0.488 54 A N 2.916 125.769 122.820 0.055 0.000 1.948 54 A HA -0.148 4.172 4.320 0.000 0.000 0.220 54 A C 1.617 179.221 177.584 0.033 0.000 1.177 54 A CA 2.194 54.260 52.037 0.049 0.000 0.636 54 A CB -0.553 18.476 19.000 0.049 0.000 0.815 54 A HN 0.737 nan 8.150 nan 0.000 0.449 55 G N -1.060 107.757 108.800 0.027 0.000 3.496 55 G HA2 0.444 4.404 3.960 0.000 0.000 0.273 55 G HA3 0.444 4.404 3.960 0.000 0.000 0.273 55 G C 0.054 174.964 174.900 0.016 0.000 1.279 55 G CA 0.387 45.499 45.100 0.020 0.000 1.041 55 G HN 0.574 nan 8.290 nan 0.000 0.539 56 E N 0.000 120.210 120.200 0.017 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.407 56.400 0.012 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