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 3kit_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.181 0.000 1.140 1 M CA 0.000 55.447 55.300 0.244 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 K N -0.015 120.484 120.400 0.165 0.000 4.564 2 K HA 0.631 4.951 4.320 0.000 0.000 0.234 2 K C 0.936 177.392 176.600 -0.240 0.000 1.062 2 K CA -0.234 56.017 56.287 -0.061 0.000 1.948 2 K CB -0.157 32.339 32.500 -0.007 0.000 2.935 2 K HN 0.212 nan 8.250 nan 0.000 0.681 3 E N -0.194 119.958 120.200 -0.079 0.000 3.302 3 E HA -0.276 4.074 4.350 0.000 0.000 0.430 3 E C 0.681 177.193 176.600 -0.147 0.000 1.543 3 E CA 2.329 58.693 56.400 -0.060 0.000 1.197 3 E CB -1.605 28.162 29.700 0.110 0.000 1.429 3 E HN 0.779 nan 8.360 nan 0.000 0.455 4 G N 0.848 109.506 108.800 -0.237 0.000 3.442 4 G HA2 0.258 4.218 3.960 0.000 0.000 0.224 4 G HA3 0.258 4.218 3.960 0.000 0.000 0.224 4 G C 0.162 175.012 174.900 -0.084 0.000 0.988 4 G CA 0.231 45.225 45.100 -0.176 0.000 1.133 4 G HN 0.581 nan 8.290 nan 0.000 0.659 5 I N -2.004 118.556 120.570 -0.017 0.000 3.013 5 I HA 0.406 4.576 4.170 0.000 0.000 0.321 5 I C -0.418 175.877 176.117 0.296 0.000 1.497 5 I CA -0.812 60.564 61.300 0.127 0.000 0.862 5 I CB -1.585 36.488 38.000 0.121 0.000 1.654 5 I HN 0.189 nan 8.210 nan 0.000 0.609 6 H N 1.165 120.234 119.070 -0.002 0.000 2.669 6 H HA 0.554 5.110 4.556 0.000 0.000 0.318 6 H C -1.262 174.065 175.328 -0.001 0.000 1.429 6 H CA -1.542 54.504 56.048 -0.003 0.000 1.460 6 H CB 0.635 30.394 29.762 -0.005 0.000 1.784 6 H HN -0.010 nan 8.280 nan 0.000 0.750 7 P HA -0.026 nan 4.420 nan 0.000 0.218 7 P C 0.726 178.063 177.300 0.062 0.000 1.152 7 P CA 1.305 64.448 63.100 0.072 0.000 0.826 7 P CB 0.636 32.364 31.700 0.047 0.000 0.790 8 K N -3.799 116.646 120.400 0.075 0.000 3.058 8 K HA -0.094 4.226 4.320 0.000 0.000 0.445 8 K C -0.968 175.658 176.600 0.043 0.000 0.347 8 K CA 0.593 56.908 56.287 0.046 0.000 1.973 8 K CB -0.934 31.584 32.500 0.030 0.000 0.492 8 K HN -0.043 nan 8.250 nan 0.000 0.388 9 L N 1.664 122.914 121.223 0.045 0.000 2.492 9 L HA -0.074 4.266 4.340 0.000 0.000 0.668 9 L C -1.594 175.316 176.870 0.066 0.000 1.022 9 L CA 0.706 55.575 54.840 0.048 0.000 1.371 9 L CB -0.974 41.102 42.059 0.027 0.000 2.041 9 L HN 0.179 nan 8.230 nan 0.000 0.953 10 V N 7.381 127.349 119.914 0.090 0.000 2.864 10 V HA 0.692 4.812 4.120 0.000 0.000 0.314 10 V C -1.759 174.438 176.094 0.172 0.000 1.073 10 V CA -1.253 61.116 62.300 0.115 0.000 0.956 10 V CB 2.589 34.449 31.823 0.063 0.000 1.023 10 V HN 0.707 nan 8.190 nan 0.000 0.435 11 P HA 0.315 nan 4.420 nan 0.000 0.268 11 P C -0.949 176.317 177.300 -0.057 0.000 1.204 11 P CA 0.199 63.315 63.100 0.027 0.000 0.768 11 P CB 1.163 32.817 31.700 -0.077 0.000 0.842 12 A N 3.531 126.281 122.820 -0.116 0.000 2.564 12 A HA 0.811 5.131 4.320 0.000 0.000 0.288 12 A C -0.564 176.954 177.584 -0.109 0.000 1.164 12 A CA -0.760 51.227 52.037 -0.084 0.000 0.712 12 A CB 1.775 20.748 19.000 -0.045 0.000 1.303 12 A HN 0.651 nan 8.150 nan 0.000 0.418 13 R N 0.287 120.741 120.500 -0.078 0.000 2.686 13 R HA 0.711 5.051 4.340 0.000 0.000 0.286 13 R C -1.992 174.275 176.300 -0.055 0.000 0.969 13 R CA -0.481 55.579 56.100 -0.068 0.000 0.898 13 R CB 0.938 31.206 30.300 -0.053 0.000 1.183 13 R HN 0.384 nan 8.270 nan 0.000 0.456 14 I N 2.932 123.476 120.570 -0.042 0.000 2.385 14 I HA 0.269 4.439 4.170 0.000 0.000 0.294 14 I C 0.192 176.304 176.117 -0.009 0.000 0.988 14 I CA -0.935 60.346 61.300 -0.032 0.000 1.265 14 I CB 1.455 39.442 38.000 -0.021 0.000 1.388 14 I HN 0.518 nan 8.210 nan 0.000 0.480 15 I N 5.649 126.224 120.570 0.008 0.000 2.479 15 I HA 0.149 4.319 4.170 0.000 0.000 0.279 15 I C 0.481 176.633 176.117 0.058 0.000 1.102 15 I CA -0.283 61.044 61.300 0.044 0.000 1.196 15 I CB 0.437 38.490 38.000 0.089 0.000 1.427 15 I HN 0.636 nan 8.210 nan 0.000 0.503 16 C N 3.861 123.184 119.300 0.038 0.000 2.876 16 C HA 0.292 4.752 4.460 0.000 0.000 0.284 16 C C 2.177 177.191 174.990 0.039 0.000 1.458 16 C CA 0.578 59.620 59.018 0.039 0.000 2.113 16 C CB 0.346 28.104 27.740 0.030 0.000 2.154 16 C HN 0.903 nan 8.230 nan 0.000 0.694 17 G N -0.909 107.908 108.800 0.028 0.000 2.887 17 G HA2 0.055 4.015 3.960 0.000 0.000 0.211 17 G HA3 0.055 4.015 3.960 0.000 0.000 0.211 17 G C 0.739 175.645 174.900 0.009 0.000 1.152 17 G CA 0.868 45.977 45.100 0.016 0.000 0.769 17 G HN 1.129 nan 8.290 nan 0.000 0.541 18 C N -0.946 118.363 119.300 0.015 0.000 2.422 18 C HA 0.699 5.159 4.460 0.000 0.000 0.301 18 C C 1.960 176.959 174.990 0.016 0.000 1.444 18 C CA -0.439 58.587 59.018 0.013 0.000 1.771 18 C CB -0.855 26.896 27.740 0.020 0.000 2.834 18 C HN 0.817 nan 8.230 nan 0.000 0.545 19 G N 1.910 110.719 108.800 0.015 0.000 3.246 19 G HA2 -0.431 3.529 3.960 0.000 0.000 0.227 19 G HA3 -0.431 3.529 3.960 0.000 0.000 0.227 19 G C 0.305 175.215 174.900 0.017 0.000 1.291 19 G CA 0.779 45.888 45.100 0.015 0.000 0.900 19 G HN 1.006 nan 8.290 nan 0.000 0.538 20 N N 0.477 119.187 118.700 0.018 0.000 1.920 20 N HA 0.125 4.865 4.740 0.000 0.000 0.307 20 N C -0.369 175.150 175.510 0.015 0.000 1.305 20 N CA 0.479 53.539 53.050 0.017 0.000 0.800 20 N CB 0.146 38.647 38.487 0.023 0.000 1.035 20 N HN 0.321 nan 8.380 nan 0.000 0.498 21 V N 5.905 125.824 119.914 0.008 0.000 2.326 21 V HA 0.310 4.430 4.120 0.000 0.000 0.281 21 V C -0.033 176.057 176.094 -0.007 0.000 1.015 21 V CA -0.714 61.587 62.300 0.001 0.000 0.823 21 V CB 0.924 32.746 31.823 -0.002 0.000 1.009 21 V HN 0.479 nan 8.190 nan 0.000 0.436 22 I N 3.791 124.356 120.570 -0.008 0.000 2.472 22 I HA 0.400 4.570 4.170 0.000 0.000 0.290 22 I C 0.364 176.459 176.117 -0.037 0.000 1.016 22 I CA 0.040 61.332 61.300 -0.014 0.000 1.348 22 I CB 0.916 38.914 38.000 -0.003 0.000 1.417 22 I HN 0.593 nan 8.210 nan 0.000 0.521 23 E N 3.970 124.139 120.200 -0.052 0.000 2.165 23 E HA 0.640 4.990 4.350 0.000 0.000 0.266 23 E C -0.713 175.802 176.600 -0.143 0.000 0.889 23 E CA -0.277 56.061 56.400 -0.103 0.000 0.756 23 E CB 1.183 30.819 29.700 -0.108 0.000 1.131 23 E HN 0.867 nan 8.360 nan 0.000 0.411 24 T N 0.385 114.813 114.554 -0.210 0.000 2.631 24 T HA 0.393 4.743 4.350 0.000 0.000 0.261 24 T C -1.171 173.268 174.700 -0.435 0.000 1.109 24 T CA -0.584 61.368 62.100 -0.246 0.000 1.180 24 T CB 0.327 69.221 68.868 0.043 0.000 1.756 24 T HN 0.302 nan 8.240 nan 0.000 0.443 25 Y N -0.261 120.036 120.300 -0.006 0.000 2.638 25 Y HA 0.838 5.388 4.550 0.000 0.000 0.339 25 Y C 1.051 176.945 175.900 -0.009 0.000 1.084 25 Y CA -0.137 57.959 58.100 -0.007 0.000 1.068 25 Y CB 1.950 40.409 38.460 -0.002 0.000 1.294 25 Y HN 1.175 nan 8.280 nan 0.000 0.480 26 S N -1.074 114.725 115.700 0.166 0.000 7.218 26 S HA 0.290 4.760 4.470 0.000 0.000 0.058 26 S C -0.471 174.162 174.600 0.055 0.000 1.508 26 S CA 0.167 58.415 58.200 0.081 0.000 0.976 26 S CB 0.621 63.847 63.200 0.042 0.000 1.104 26 S HN 1.160 nan 8.310 nan 0.000 0.545 27 T N 0.654 115.225 114.554 0.028 0.000 4.445 27 T HA 0.522 4.872 4.350 0.000 0.000 0.365 27 T C -2.170 172.525 174.700 -0.008 0.000 0.885 27 T CA 0.711 62.821 62.100 0.017 0.000 0.987 27 T CB 0.372 69.250 68.868 0.015 0.000 1.150 27 T HN 1.317 nan 8.240 nan 0.000 0.464 28 K N 5.187 125.582 120.400 -0.008 0.000 3.896 28 K HA -0.043 4.277 4.320 0.000 0.000 0.955 28 K C -2.738 173.836 176.600 -0.044 0.000 1.356 28 K CA 0.393 56.664 56.287 -0.026 0.000 1.298 28 K CB -0.495 31.980 32.500 -0.042 0.000 2.979 28 K HN 0.452 nan 8.250 nan 0.000 0.197 29 P HA -0.140 nan 4.420 nan 0.000 0.227 29 P C -0.448 176.816 177.300 -0.060 0.000 1.145 29 P CA 0.949 64.023 63.100 -0.044 0.000 0.769 29 P CB 0.183 31.865 31.700 -0.031 0.000 0.769 30 E N -0.026 120.129 120.200 -0.075 0.000 1.993 30 E HA 0.292 4.642 4.350 0.000 0.000 0.271 30 E C -0.792 175.645 176.600 -0.272 0.000 1.008 30 E CA -0.224 56.113 56.400 -0.106 0.000 0.814 30 E CB -0.448 29.224 29.700 -0.047 0.000 1.098 30 E HN -0.051 nan 8.360 nan 0.000 0.407 31 I N 4.485 124.897 120.570 -0.262 0.000 2.439 31 I HA 0.217 4.387 4.170 0.000 0.000 0.285 31 I C -1.367 174.586 176.117 -0.272 0.000 1.021 31 I CA -0.982 60.095 61.300 -0.371 0.000 1.091 31 I CB 0.921 38.810 38.000 -0.185 0.000 1.242 31 I HN 0.266 nan 8.210 nan 0.000 0.439 32 Y N 6.853 127.153 120.300 0.000 0.000 2.842 32 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 32 Y C -0.056 175.844 175.900 -0.000 0.000 1.019 32 Y CA -1.467 56.632 58.100 -0.001 0.000 1.258 32 Y CB -0.574 37.884 38.460 -0.003 0.000 1.106 32 Y HN 0.202 nan 8.280 nan 0.000 0.545 33 V N 1.613 121.601 119.914 0.123 0.000 3.851 33 V HA 0.149 4.269 4.120 0.000 0.000 0.268 33 V C 0.742 176.888 176.094 0.087 0.000 0.933 33 V CA 0.167 62.521 62.300 0.089 0.000 0.934 33 V CB 0.997 32.847 31.823 0.045 0.000 1.231 33 V HN 0.622 nan 8.190 nan 0.000 0.412 34 E N -1.562 118.669 120.200 0.053 0.000 2.475 34 E HA 0.364 4.714 4.350 0.000 0.000 0.205 34 E C -0.872 175.738 176.600 0.017 0.000 0.822 34 E CA 0.373 56.791 56.400 0.031 0.000 1.240 34 E CB 1.160 30.873 29.700 0.020 0.000 1.222 34 E HN 0.358 nan 8.360 nan 0.000 0.581 35 V N 1.155 121.083 119.914 0.023 0.000 2.775 35 V HA 0.254 4.374 4.120 0.000 0.000 0.295 35 V C -0.181 175.937 176.094 0.041 0.000 1.226 35 V CA -0.869 61.445 62.300 0.023 0.000 0.934 35 V CB 1.165 32.990 31.823 0.004 0.000 1.056 35 V HN 0.471 nan 8.190 nan 0.000 0.436 36 C N 2.051 121.381 119.300 0.049 0.000 3.537 36 C HA 0.808 5.268 4.460 0.000 0.000 0.241 36 C C 0.981 176.020 174.990 0.082 0.000 3.137 36 C CA -0.590 58.463 59.018 0.058 0.000 1.892 36 C CB 1.157 28.924 27.740 0.045 0.000 3.438 36 C HN 0.658 nan 8.230 nan 0.000 0.455 37 S N 0.568 116.315 115.700 0.078 0.000 2.585 37 S HA 0.460 4.930 4.470 0.000 0.000 0.273 37 S C 0.025 174.681 174.600 0.093 0.000 1.339 37 S CA 0.408 58.666 58.200 0.096 0.000 1.028 37 S CB 0.554 63.797 63.200 0.072 0.000 0.906 37 S HN 0.954 nan 8.310 nan 0.000 0.528 38 K N -0.177 120.292 120.400 0.115 0.000 3.081 38 K HA -0.121 4.199 4.320 0.000 0.000 0.236 38 K C -0.947 175.741 176.600 0.147 0.000 1.342 38 K CA 0.342 56.692 56.287 0.106 0.000 0.727 38 K CB -1.625 30.919 32.500 0.074 0.000 2.109 38 K HN 0.642 nan 8.250 nan 0.000 0.552 39 C N 1.933 121.363 119.300 0.217 0.000 3.498 39 C HA 0.652 5.112 4.460 0.000 0.000 0.218 39 C C -1.439 173.828 174.990 0.461 0.000 1.284 39 C CA -0.085 59.132 59.018 0.331 0.000 1.343 39 C CB -0.326 27.552 27.740 0.231 0.000 1.825 39 C HN 0.486 nan 8.230 nan 0.000 0.518 40 H N 1.902 121.093 119.070 0.202 0.000 3.704 40 H HA 0.161 4.717 4.556 0.000 0.000 0.456 40 H C -2.649 172.564 175.328 -0.191 0.000 1.737 40 H CA -0.295 55.592 56.048 -0.268 0.000 1.659 40 H CB 0.606 30.269 29.762 -0.164 0.000 2.935 40 H HN 0.498 nan 8.280 nan 0.000 0.408 41 P HA 0.493 nan 4.420 nan 0.000 0.279 41 P C -0.709 176.365 177.300 -0.377 0.000 1.282 41 P CA -0.301 62.544 63.100 -0.424 0.000 0.788 41 P CB 0.670 32.248 31.700 -0.203 0.000 1.139 42 F N -3.897 116.005 119.950 -0.079 0.000 3.052 42 F HA 0.412 4.939 4.527 0.000 0.000 0.323 42 F C -0.566 175.152 175.800 -0.136 0.000 1.178 42 F CA -2.098 55.873 58.000 -0.048 0.000 0.892 42 F CB -0.702 38.335 39.000 0.061 0.000 1.416 42 F HN 0.470 nan 8.300 nan 0.000 0.488 43 Y N -0.129 120.333 120.300 0.270 0.000 3.104 43 Y HA 0.111 4.661 4.550 0.000 0.000 0.354 43 Y C 0.853 176.815 175.900 0.104 0.000 1.243 43 Y CA -0.729 57.446 58.100 0.125 0.000 1.397 43 Y CB -2.154 36.329 38.460 0.038 0.000 1.237 43 Y HN 1.231 nan 8.280 nan 0.000 0.658 44 T N -1.708 112.995 114.554 0.247 0.000 2.337 44 T HA 0.185 4.535 4.350 0.000 0.000 0.269 44 T C 0.425 175.153 174.700 0.047 0.000 0.958 44 T CA 0.499 62.682 62.100 0.138 0.000 1.487 44 T CB -0.925 68.057 68.868 0.190 0.000 1.072 44 T HN 1.666 nan 8.240 nan 0.000 0.390 45 G N 0.493 109.318 108.800 0.042 0.000 3.251 45 G HA2 0.619 4.579 3.960 0.000 0.000 0.248 45 G HA3 0.619 4.579 3.960 0.000 0.000 0.248 45 G C -1.172 173.743 174.900 0.025 0.000 1.320 45 G CA -0.626 44.485 45.100 0.020 0.000 0.982 45 G HN 0.948 nan 8.290 nan 0.000 0.575 46 Q N -0.785 119.026 119.800 0.019 0.000 2.284 46 Q HA 0.477 4.817 4.340 0.000 0.000 0.269 46 Q C -0.651 175.363 176.000 0.022 0.000 1.026 46 Q CA -0.580 55.238 55.803 0.024 0.000 0.831 46 Q CB 1.943 30.696 28.738 0.024 0.000 1.322 46 Q HN 0.485 nan 8.270 nan 0.000 0.419 47 Q N 1.979 121.798 119.800 0.031 0.000 3.182 47 Q HA 0.702 5.042 4.340 0.000 0.000 0.212 47 Q C -0.658 175.382 176.000 0.066 0.000 1.099 47 Q CA -0.633 55.191 55.803 0.035 0.000 0.680 47 Q CB 1.524 30.281 28.738 0.032 0.000 3.554 47 Q HN 0.776 nan 8.270 nan 0.000 0.361 48 R N -1.397 119.162 120.500 0.099 0.000 3.720 48 R HA 0.180 4.520 4.340 0.000 0.000 0.263 48 R C -1.880 174.616 176.300 0.326 0.000 0.918 48 R CA -0.373 55.829 56.100 0.170 0.000 0.804 48 R CB -0.153 30.258 30.300 0.184 0.000 1.397 48 R HN 0.410 nan 8.270 nan 0.000 0.521 49 F N -0.818 119.135 119.950 0.005 0.000 2.184 49 F HA -0.171 4.356 4.527 0.000 0.000 0.318 49 F C 0.941 176.744 175.800 0.004 0.000 1.112 49 F CA 0.589 58.592 58.000 0.004 0.000 0.912 49 F CB -0.861 38.141 39.000 0.004 0.000 4.132 49 F HN 0.300 nan 8.300 nan 0.000 0.139 50 V N 2.004 121.900 119.914 -0.030 0.000 2.235 50 V HA -0.298 3.822 4.120 0.000 0.000 0.244 50 V C 1.844 177.979 176.094 0.067 0.000 1.036 50 V CA 3.143 65.437 62.300 -0.010 0.000 1.001 50 V CB -0.564 31.222 31.823 -0.062 0.000 0.643 50 V HN 1.347 nan 8.190 nan 0.000 0.463 51 D N -0.170 120.291 120.400 0.103 0.000 2.531 51 D HA -0.259 4.381 4.640 0.000 0.000 0.176 51 D C 0.678 177.010 176.300 0.052 0.000 1.217 51 D CA 1.919 55.975 54.000 0.093 0.000 1.125 51 D CB -2.220 38.642 40.800 0.103 0.000 1.148 51 D HN 0.753 nan 8.370 nan 0.000 0.430 52 T N -1.923 112.653 114.554 0.037 0.000 3.688 52 T HA 0.578 4.928 4.350 0.000 0.000 0.307 52 T C -0.002 174.708 174.700 0.016 0.000 1.382 52 T CA -0.257 61.857 62.100 0.023 0.000 1.136 52 T CB 1.059 69.938 68.868 0.017 0.000 1.207 52 T HN 0.392 nan 8.240 nan 0.000 0.854 53 E N 0.701 120.913 120.200 0.019 0.000 2.429 53 E HA 0.541 4.891 4.350 0.000 0.000 0.280 53 E C -0.160 176.449 176.600 0.015 0.000 1.068 53 E CA -0.666 55.742 56.400 0.014 0.000 0.837 53 E CB 1.464 31.171 29.700 0.012 0.000 1.357 53 E HN 0.415 nan 8.360 nan 0.000 0.455 54 G N 0.761 109.568 108.800 0.012 0.000 3.839 54 G HA2 0.173 4.133 3.960 0.000 0.000 0.286 54 G HA3 0.173 4.133 3.960 0.000 0.000 0.286 54 G C -0.203 174.703 174.900 0.011 0.000 1.005 54 G CA -0.392 44.715 45.100 0.012 0.000 0.824 54 G HN 0.179 nan 8.290 nan 0.000 0.489 55 R N 0.076 120.583 120.500 0.011 0.000 2.835 55 R HA 0.472 4.812 4.340 0.000 0.000 0.290 55 R C -0.214 176.093 176.300 0.013 0.000 1.410 55 R CA -0.432 55.674 56.100 0.010 0.000 1.590 55 R CB 0.298 30.602 30.300 0.007 0.000 1.288 55 R HN -0.043 nan 8.270 nan 0.000 0.637 56 V N -0.603 119.320 119.914 0.016 0.000 3.177 56 V HA 0.265 4.385 4.120 0.000 0.000 0.342 56 V C 0.005 176.110 176.094 0.017 0.000 1.379 56 V CA -0.054 62.258 62.300 0.020 0.000 1.191 56 V CB -0.845 30.994 31.823 0.028 0.000 1.167 56 V HN 0.645 nan 8.190 nan 0.000 0.471 57 E N 0.000 120.208 120.200 0.013 0.000 2.725 57 E HA 0.000 4.350 4.350 0.000 0.000 0.291 57 E CA 0.000 56.407 56.400 0.011 0.000 0.976 57 E CB 0.000 29.706 29.700 0.011 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440