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 3h0v_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSRQXXX XXQGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSE 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.460 175.328 0.220 0.000 0.993 5 H CA 0.000 56.128 56.048 0.134 0.000 1.023 5 H CB 0.000 29.815 29.762 0.089 0.000 1.292 6 F N 2.601 122.672 119.950 0.202 0.000 2.619 6 F HA 0.614 5.153 4.527 0.020 0.000 0.308 6 F C -2.184 173.739 175.800 0.205 0.000 1.097 6 F CA -0.894 57.199 58.000 0.156 0.000 0.953 6 F CB 1.842 40.889 39.000 0.079 0.000 1.287 6 F HN 0.386 nan 8.300 nan 0.000 0.446 7 F N 4.366 123.652 119.950 -1.106 0.000 2.557 7 F HA 0.432 4.975 4.527 0.026 0.000 0.316 7 F C -1.008 174.144 175.800 -1.080 0.000 1.141 7 F CA -0.595 56.944 58.000 -0.768 0.000 0.922 7 F CB 1.434 40.220 39.000 -0.357 0.000 1.194 7 F HN 0.526 nan 8.300 nan 0.000 0.443 8 E N 3.669 123.207 120.200 -1.103 0.000 2.003 8 E HA 0.323 4.691 4.350 0.031 0.000 0.279 8 E C 0.939 177.304 176.600 -0.392 0.000 1.132 8 E CA 0.404 56.488 56.400 -0.526 0.000 0.888 8 E CB 0.957 30.535 29.700 -0.203 0.000 1.056 8 E HN 0.785 nan 8.360 nan 0.000 0.399 9 G N 3.437 112.190 108.800 -0.079 0.000 2.408 9 G HA2 -0.163 3.815 3.960 0.031 0.000 0.217 9 G HA3 -0.163 3.815 3.960 0.031 0.000 0.217 9 G C 0.513 175.436 174.900 0.039 0.000 1.150 9 G CA 0.425 45.579 45.100 0.090 0.000 0.776 9 G HN 0.549 nan 8.290 nan 0.000 0.542 10 T N 2.032 116.594 114.554 0.013 0.000 2.849 10 T HA 0.228 4.596 4.350 0.031 0.000 0.289 10 T C -0.093 174.607 174.700 -0.000 0.000 1.010 10 T CA 0.569 62.678 62.100 0.015 0.000 1.161 10 T CB 0.784 69.664 68.868 0.020 0.000 0.989 10 T HN 0.336 nan 8.240 nan 0.000 0.523 11 E N 1.999 122.205 120.200 0.011 0.000 2.227 11 E HA 0.425 4.793 4.350 0.031 0.000 0.268 11 E C -0.203 176.399 176.600 0.004 0.000 0.990 11 E CA -0.813 55.592 56.400 0.007 0.000 0.856 11 E CB 1.061 30.771 29.700 0.017 0.000 1.159 11 E HN 0.430 nan 8.360 nan 0.000 0.401 12 K N 1.287 121.687 120.400 -0.000 0.000 2.185 12 K HA 0.437 4.775 4.320 0.031 0.000 0.269 12 K C -0.767 175.834 176.600 0.003 0.000 0.987 12 K CA -0.471 55.817 56.287 0.001 0.000 0.865 12 K CB 1.139 33.638 32.500 -0.002 0.000 1.090 12 K HN 0.289 nan 8.250 nan 0.000 0.450 13 L N 4.644 125.870 121.223 0.005 0.000 2.333 13 L HA 0.436 4.795 4.340 0.031 0.000 0.280 13 L C -1.559 175.315 176.870 0.006 0.000 1.004 13 L CA -1.218 53.625 54.840 0.005 0.000 0.820 13 L CB 1.375 43.440 42.059 0.010 0.000 1.247 13 L HN 0.497 nan 8.230 nan 0.000 0.416 14 L N 4.924 126.147 121.223 0.001 0.000 2.376 14 L HA 0.507 4.866 4.340 0.031 0.000 0.275 14 L C -0.871 175.995 176.870 -0.008 0.000 0.987 14 L CA 0.035 54.877 54.840 0.002 0.000 0.828 14 L CB 1.841 43.903 42.059 0.005 0.000 1.249 14 L HN 0.639 nan 8.230 nan 0.000 0.409 15 E N 4.158 124.359 120.200 0.000 0.000 2.246 15 E HA 0.697 5.066 4.350 0.031 0.000 0.266 15 E C -1.992 174.596 176.600 -0.021 0.000 0.880 15 E CA -0.695 55.695 56.400 -0.017 0.000 0.762 15 E CB 1.979 31.703 29.700 0.041 0.000 1.180 15 E HN 0.492 nan 8.360 nan 0.000 0.416 16 V N 4.330 124.173 119.914 -0.118 0.000 2.638 16 V HA 0.424 4.563 4.120 0.031 0.000 0.306 16 V C -1.262 174.634 176.094 -0.330 0.000 1.052 16 V CA -0.781 61.392 62.300 -0.210 0.000 0.885 16 V CB 1.374 32.984 31.823 -0.353 0.000 0.999 16 V HN 0.673 nan 8.190 nan 0.000 0.424 17 W N 3.976 125.097 121.300 -0.299 0.000 2.376 17 W HA 0.746 5.424 4.660 0.030 0.000 0.312 17 W C -0.423 175.934 176.519 -0.269 0.000 1.060 17 W CA -0.416 56.832 57.345 -0.162 0.000 1.221 17 W CB 1.167 30.584 29.460 -0.072 0.000 1.281 17 W HN 0.368 nan 8.180 nan 0.000 0.456 18 F N 2.017 122.083 119.950 0.194 0.000 2.411 18 F HA 0.688 5.233 4.527 0.030 0.000 0.324 18 F C 0.826 176.707 175.800 0.135 0.000 1.086 18 F CA -0.575 57.505 58.000 0.133 0.000 1.028 18 F CB 1.613 40.660 39.000 0.079 0.000 1.284 18 F HN 0.209 nan 8.300 nan 0.000 0.501 19 S N 0.174 116.065 115.700 0.319 0.000 2.543 19 S HA 0.698 5.186 4.470 0.031 0.000 0.274 19 S C -0.982 173.709 174.600 0.152 0.000 1.149 19 S CA -1.276 57.041 58.200 0.195 0.000 0.866 19 S CB 2.231 65.516 63.200 0.141 0.000 1.111 19 S HN 0.644 nan 8.310 nan 0.000 0.457 20 R N 0.704 121.267 120.500 0.106 0.000 2.917 20 R HA 0.785 5.143 4.340 0.031 0.000 0.220 20 R C -0.368 175.967 176.300 0.058 0.000 1.485 20 R CA -0.861 55.284 56.100 0.074 0.000 1.037 20 R CB 0.525 30.857 30.300 0.053 0.000 1.929 20 R HN 0.915 nan 8.270 nan 0.000 0.526 28 G N 1.137 109.924 108.800 -0.022 0.000 2.379 28 G HA2 0.068 4.046 3.960 0.031 0.000 0.609 28 G HA3 0.068 4.046 3.960 0.031 0.000 0.609 28 G C 0.114 175.001 174.900 -0.022 0.000 1.484 28 G CA -0.089 44.993 45.100 -0.030 0.000 0.921 28 G HN 0.452 nan 8.290 nan 0.000 0.658 29 S N 0.024 115.708 115.700 -0.028 0.000 2.453 29 S HA 0.352 4.841 4.470 0.031 0.000 0.231 29 S C 2.152 176.748 174.600 -0.007 0.000 1.005 29 S CA 1.471 59.661 58.200 -0.016 0.000 0.949 29 S CB 0.034 63.222 63.200 -0.019 0.000 0.774 29 S HN 2.858 nan 8.310 nan 0.000 0.510 30 G N 0.885 109.677 108.800 -0.012 0.000 2.176 30 G HA2 -0.178 3.800 3.960 0.031 0.000 0.252 30 G HA3 -0.178 3.800 3.960 0.031 0.000 0.252 30 G C -0.409 174.498 174.900 0.013 0.000 1.024 30 G CA 0.277 45.380 45.100 0.005 0.000 0.755 30 G HN 0.718 nan 8.290 nan 0.000 0.507 31 D N -0.963 119.434 120.400 -0.004 0.000 2.891 31 D HA 0.321 4.980 4.640 0.031 0.000 0.224 31 D C 1.385 177.684 176.300 -0.002 0.000 1.321 31 D CA -0.729 53.278 54.000 0.011 0.000 0.929 31 D CB 1.041 41.854 40.800 0.021 0.000 1.551 31 D HN -0.040 nan 8.370 nan 0.000 0.574 32 L N 2.693 123.925 121.223 0.015 0.000 2.191 32 L HA -0.087 4.271 4.340 0.031 0.000 0.212 32 L C 2.140 179.086 176.870 0.126 0.000 1.103 32 L CA 0.777 55.644 54.840 0.043 0.000 0.769 32 L CB -0.025 42.090 42.059 0.094 0.000 0.908 32 L HN 0.232 nan 8.230 nan 0.000 0.438 33 R N -0.577 119.992 120.500 0.114 0.000 2.200 33 R HA -0.118 4.240 4.340 0.031 0.000 0.234 33 R C 2.186 178.552 176.300 0.110 0.000 1.127 33 R CA 1.354 57.541 56.100 0.146 0.000 0.989 33 R CB -0.752 29.607 30.300 0.098 0.000 0.869 33 R HN 0.219 nan 8.270 nan 0.000 0.459 34 T N 0.716 115.297 114.554 0.044 0.000 2.881 34 T HA -0.027 4.341 4.350 0.031 0.000 0.270 34 T C 0.705 175.379 174.700 -0.043 0.000 1.068 34 T CA 0.638 62.737 62.100 -0.001 0.000 1.131 34 T CB -0.164 68.687 68.868 -0.030 0.000 0.871 34 T HN 0.131 nan 8.240 nan 0.000 0.479 35 I N 4.367 124.891 120.570 -0.077 0.000 2.664 35 I HA 0.064 4.253 4.170 0.031 0.000 0.284 35 I C -1.772 174.209 176.117 -0.226 0.000 1.154 35 I CA -1.680 59.451 61.300 -0.281 0.000 1.402 35 I CB 0.203 37.834 38.000 -0.616 0.000 1.395 35 I HN 0.047 nan 8.210 nan 0.000 0.545 36 P HA 0.000 nan 4.420 nan 0.000 0.269 36 P C 0.336 177.591 177.300 -0.074 0.000 1.215 36 P CA -0.399 62.646 63.100 -0.091 0.000 0.780 36 P CB 0.818 32.463 31.700 -0.091 0.000 0.898 37 R N 2.292 122.859 120.500 0.111 0.000 2.117 37 R HA -0.143 4.215 4.340 0.031 0.000 0.243 37 R C 2.052 178.424 176.300 0.120 0.000 1.143 37 R CA 2.322 58.555 56.100 0.223 0.000 0.968 37 R CB -1.442 28.976 30.300 0.196 0.000 0.863 37 R HN 0.402 nan 8.270 nan 0.000 0.444 38 S N 0.520 116.238 115.700 0.030 0.000 2.370 38 S HA -0.105 4.383 4.470 0.031 0.000 0.226 38 S C 1.518 176.096 174.600 -0.038 0.000 1.033 38 S CA 1.382 59.583 58.200 0.002 0.000 1.011 38 S CB -0.220 62.969 63.200 -0.018 0.000 0.852 38 S HN 0.406 nan 8.310 nan 0.000 0.457 39 E N 0.123 120.237 120.200 -0.143 0.000 2.106 39 E HA -0.110 4.258 4.350 0.031 0.000 0.192 39 E C 1.749 178.252 176.600 -0.162 0.000 0.984 39 E CA 0.757 57.020 56.400 -0.229 0.000 0.806 39 E CB -0.281 29.170 29.700 -0.414 0.000 0.750 39 E HN 0.707 nan 8.360 nan 0.000 0.458 40 W N 1.645 122.898 121.300 -0.079 0.000 2.381 40 W HA -0.139 4.540 4.660 0.031 0.000 0.301 40 W C 1.971 178.435 176.519 -0.091 0.000 1.205 40 W CA 0.350 57.622 57.345 -0.121 0.000 1.285 40 W CB -0.014 29.321 29.460 -0.208 0.000 1.133 40 W HN 0.007 nan 8.180 nan 0.000 0.521 41 D N 0.238 120.743 120.400 0.175 0.000 2.144 41 D HA -0.179 4.479 4.640 0.031 0.000 0.199 41 D C 2.066 178.406 176.300 0.065 0.000 0.984 41 D CA 1.276 55.334 54.000 0.096 0.000 0.834 41 D CB -0.344 40.498 40.800 0.071 0.000 0.955 41 D HN 0.057 nan 8.370 nan 0.000 0.465 42 I N 0.890 121.487 120.570 0.045 0.000 2.202 42 I HA -0.159 4.029 4.170 0.031 0.000 0.242 42 I C 2.632 178.771 176.117 0.037 0.000 1.091 42 I CA 0.549 61.863 61.300 0.023 0.000 1.368 42 I CB -1.147 36.848 38.000 -0.009 0.000 1.058 42 I HN 0.051 nan 8.210 nan 0.000 0.410 43 L N 0.582 121.841 121.223 0.059 0.000 2.042 43 L HA -0.204 4.154 4.340 0.031 0.000 0.210 43 L C 2.421 179.339 176.870 0.081 0.000 1.076 43 L CA 1.514 56.404 54.840 0.083 0.000 0.749 43 L CB -0.177 41.979 42.059 0.161 0.000 0.893 43 L HN 0.136 nan 8.230 nan 0.000 0.432 44 L N -0.467 120.807 121.223 0.086 0.000 2.275 44 L HA -0.162 4.196 4.340 0.031 0.000 0.215 44 L C 2.532 179.425 176.870 0.037 0.000 1.119 44 L CA 0.839 55.709 54.840 0.050 0.000 0.790 44 L CB -0.443 41.636 42.059 0.033 0.000 0.919 44 L HN 0.245 nan 8.230 nan 0.000 0.443 45 K N -0.032 120.391 120.400 0.037 0.000 2.097 45 K HA -0.148 4.191 4.320 0.031 0.000 0.205 45 K C 1.450 178.065 176.600 0.025 0.000 1.050 45 K CA 1.304 57.608 56.287 0.029 0.000 0.938 45 K CB -0.120 32.395 32.500 0.025 0.000 0.718 45 K HN 0.254 nan 8.250 nan 0.000 0.442 46 D N 0.445 120.861 120.400 0.026 0.000 2.264 46 D HA -0.087 4.572 4.640 0.031 0.000 0.208 46 D C 1.683 177.996 176.300 0.023 0.000 0.966 46 D CA 0.724 54.738 54.000 0.023 0.000 0.864 46 D CB 0.091 40.905 40.800 0.023 0.000 0.933 46 D HN -0.045 nan 8.370 nan 0.000 0.499 47 V N -0.017 119.912 119.914 0.026 0.000 3.129 47 V HA -0.065 4.073 4.120 0.031 0.000 0.259 47 V C 0.497 176.603 176.094 0.020 0.000 1.116 47 V CA 0.409 62.722 62.300 0.021 0.000 1.127 47 V CB -0.571 31.264 31.823 0.021 0.000 0.742 47 V HN 0.266 nan 8.190 nan 0.000 0.474 48 Q N -0.564 119.249 119.800 0.023 0.000 2.464 48 Q HA -0.187 4.171 4.340 0.031 0.000 0.286 48 Q C -0.159 175.859 176.000 0.030 0.000 1.343 48 Q CA 0.489 56.307 55.803 0.025 0.000 0.772 48 Q CB -1.960 26.792 28.738 0.023 0.000 1.160 48 Q HN 0.872 nan 8.270 nan 0.000 0.422 49 C N -2.738 116.579 119.300 0.028 0.000 3.314 49 C HA 0.952 5.431 4.460 0.031 0.000 0.344 49 C C -0.287 174.717 174.990 0.025 0.000 1.461 49 C CA 0.061 59.097 59.018 0.030 0.000 1.249 49 C CB 2.162 29.920 27.740 0.030 0.000 1.632 49 C HN 0.746 nan 8.230 nan 0.000 0.452 50 S N -0.338 115.376 115.700 0.023 0.000 2.615 50 S HA 0.714 5.202 4.470 0.031 0.000 0.269 50 S C -1.256 173.359 174.600 0.025 0.000 1.161 50 S CA -0.723 57.491 58.200 0.023 0.000 0.817 50 S CB 0.598 63.815 63.200 0.029 0.000 1.131 50 S HN 0.988 nan 8.310 nan 0.000 0.467 51 I N 1.859 122.451 120.570 0.036 0.000 2.416 51 I HA 0.281 4.470 4.170 0.031 0.000 0.288 51 I C 0.984 177.135 176.117 0.057 0.000 1.051 51 I CA -0.439 60.900 61.300 0.064 0.000 1.375 51 I CB 0.826 38.894 38.000 0.115 0.000 1.407 51 I HN 0.761 nan 8.210 nan 0.000 0.516 52 I N 1.357 121.955 120.570 0.047 0.000 4.187 52 I HA 0.343 4.532 4.170 0.031 0.000 0.326 52 I C 0.609 176.739 176.117 0.022 0.000 1.302 52 I CA 0.071 61.387 61.300 0.027 0.000 1.196 52 I CB 0.638 38.644 38.000 0.010 0.000 1.095 52 I HN 0.449 nan 8.210 nan 0.000 0.411 53 S N 0.361 116.079 115.700 0.029 0.000 2.537 53 S HA 0.758 5.246 4.470 0.031 0.000 0.270 53 S C -1.158 173.425 174.600 -0.029 0.000 1.142 53 S CA -0.436 57.762 58.200 -0.002 0.000 0.870 53 S CB 2.285 65.472 63.200 -0.021 0.000 1.112 53 S HN 0.041 nan 8.310 nan 0.000 0.466 54 V N 2.586 122.443 119.914 -0.095 0.000 2.760 54 V HA 0.728 4.867 4.120 0.031 0.000 0.309 54 V C -0.762 175.195 176.094 -0.229 0.000 1.077 54 V CA -0.618 61.526 62.300 -0.260 0.000 0.910 54 V CB 2.099 33.781 31.823 -0.236 0.000 1.008 54 V HN 0.909 nan 8.190 nan 0.000 0.424 55 T N 3.990 118.364 114.554 -0.301 0.000 3.011 55 T HA 0.458 4.827 4.350 0.031 0.000 0.303 55 T C -0.783 173.788 174.700 -0.214 0.000 0.997 55 T CA -0.770 61.213 62.100 -0.195 0.000 1.007 55 T CB 1.290 70.074 68.868 -0.139 0.000 1.017 55 T HN 0.606 nan 8.240 nan 0.000 0.443 56 K N 2.584 122.894 120.400 -0.150 0.000 2.274 56 K HA 0.668 5.007 4.320 0.031 0.000 0.262 56 K C 0.380 176.938 176.600 -0.070 0.000 0.961 56 K CA -0.820 55.397 56.287 -0.117 0.000 0.833 56 K CB 1.701 34.148 32.500 -0.089 0.000 1.102 56 K HN 0.725 nan 8.250 nan 0.000 0.436 57 T N -1.898 112.623 114.554 -0.056 0.000 2.870 57 T HA 0.221 4.589 4.350 0.031 0.000 0.277 57 T C 0.639 175.327 174.700 -0.020 0.000 1.000 57 T CA -0.670 61.410 62.100 -0.034 0.000 0.982 57 T CB 0.971 69.821 68.868 -0.030 0.000 1.249 57 T HN 0.286 nan 8.240 nan 0.000 0.589 58 D N -0.002 120.392 120.400 -0.010 0.000 2.117 58 D HA -0.002 4.657 4.640 0.031 0.000 0.197 58 D C 1.801 178.104 176.300 0.005 0.000 0.987 58 D CA 1.319 55.318 54.000 -0.000 0.000 0.829 58 D CB 0.021 40.822 40.800 0.003 0.000 0.961 58 D HN 0.573 nan 8.370 nan 0.000 0.460 59 K N -0.374 120.029 120.400 0.005 0.000 2.323 59 K HA 0.089 4.427 4.320 0.031 0.000 0.197 59 K C 0.721 177.324 176.600 0.005 0.000 1.043 59 K CA 0.210 56.504 56.287 0.011 0.000 0.997 59 K CB 0.516 33.026 32.500 0.017 0.000 0.807 59 K HN 0.305 nan 8.250 nan 0.000 0.497 60 Q N 0.012 119.808 119.800 -0.007 0.000 2.575 60 Q HA 0.333 4.692 4.340 0.031 0.000 0.290 60 Q C -1.733 174.246 176.000 -0.034 0.000 0.963 60 Q CA -0.952 54.843 55.803 -0.013 0.000 0.783 60 Q CB 1.449 30.174 28.738 -0.022 0.000 1.467 60 Q HN -0.112 nan 8.270 nan 0.000 0.402 61 E N 0.390 120.572 120.200 -0.030 0.000 2.176 61 E HA 0.666 5.034 4.350 0.031 0.000 0.267 61 E C -1.325 175.177 176.600 -0.163 0.000 0.893 61 E CA -0.861 55.467 56.400 -0.121 0.000 0.761 61 E CB 2.097 31.761 29.700 -0.061 0.000 1.133 61 E HN 0.615 nan 8.360 nan 0.000 0.409 62 A N 3.487 126.133 122.820 -0.291 0.000 2.317 62 A HA 0.653 4.991 4.320 0.031 0.000 0.327 62 A C -1.422 175.918 177.584 -0.407 0.000 1.178 62 A CA -0.432 51.483 52.037 -0.204 0.000 0.817 62 A CB 0.409 19.337 19.000 -0.121 0.000 1.189 62 A HN 0.601 nan 8.150 nan 0.000 0.489 63 Y N 0.692 120.924 120.300 -0.114 0.000 2.425 63 Y HA 0.504 5.072 4.550 0.030 0.000 0.344 63 Y C -0.122 175.726 175.900 -0.086 0.000 0.969 63 Y CA -0.925 57.110 58.100 -0.108 0.000 1.052 63 Y CB 2.353 40.715 38.460 -0.163 0.000 1.215 63 Y HN 0.394 nan 8.280 nan 0.000 0.451 64 V N 5.049 125.006 119.914 0.071 0.000 2.398 64 V HA 0.413 4.551 4.120 0.031 0.000 0.286 64 V C -0.104 176.014 176.094 0.039 0.000 1.026 64 V CA -0.725 61.593 62.300 0.030 0.000 0.868 64 V CB 1.061 32.884 31.823 0.001 0.000 0.982 64 V HN 0.600 nan 8.190 nan 0.000 0.443 65 L N 3.186 124.423 121.223 0.023 0.000 2.365 65 L HA 0.812 5.171 4.340 0.031 0.000 0.267 65 L C 0.180 177.061 176.870 0.017 0.000 1.033 65 L CA -0.305 54.546 54.840 0.019 0.000 0.802 65 L CB 1.880 43.944 42.059 0.008 0.000 1.267 65 L HN 0.675 nan 8.230 nan 0.000 0.457 66 S N -0.682 115.031 115.700 0.021 0.000 2.550 66 S HA 0.371 4.859 4.470 0.031 0.000 0.270 66 S C -1.042 173.581 174.600 0.038 0.000 1.145 66 S CA -0.727 57.485 58.200 0.020 0.000 0.852 66 S CB 1.832 65.033 63.200 0.002 0.000 1.119 66 S HN 0.610 nan 8.310 nan 0.000 0.465 67 E N 0.000 120.235 120.200 0.058 0.000 2.725 67 E HA 0.000 4.368 4.350 0.031 0.000 0.291 67 E CA 0.000 56.447 56.400 0.078 0.000 0.976 67 E CB 0.000 29.792 29.700 0.154 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440