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 3oi5_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPTLV PCPEcKAMKP PHTVCPEcGY DATA SEQUENCE YAGRKVLEV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 K N -1.094 119.312 120.400 0.010 0.000 1.874 3 K HA 0.588 4.908 4.320 -0.000 0.000 0.303 3 K C 0.989 177.615 176.600 0.044 0.000 0.934 3 K CA -0.077 56.209 56.287 -0.001 0.000 0.681 3 K CB -0.380 32.116 32.500 -0.006 0.000 3.365 3 K HN 0.285 nan 8.250 nan 0.000 1.184 4 H N 0.355 119.426 119.070 0.002 0.000 3.646 4 H HA 0.069 4.625 4.556 -0.000 0.000 0.305 4 H C -1.526 173.804 175.328 0.003 0.000 0.977 4 H CA 0.315 56.364 56.048 0.002 0.000 1.014 4 H CB -0.657 29.106 29.762 0.002 0.000 1.774 4 H HN 0.256 nan 8.280 nan 0.000 1.075 5 P HA 0.061 nan 4.420 nan 0.000 0.269 5 P C -1.379 175.953 177.300 0.055 0.000 1.209 5 P CA 0.417 63.553 63.100 0.061 0.000 0.776 5 P CB 1.015 32.725 31.700 0.016 0.000 0.876 6 V N 3.342 123.279 119.914 0.040 0.000 2.969 6 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 6 V C -2.283 173.824 176.094 0.022 0.000 1.192 6 V CA -1.353 60.966 62.300 0.032 0.000 0.962 6 V CB 2.209 34.053 31.823 0.034 0.000 1.045 6 V HN 0.644 nan 8.190 nan 0.000 0.428 7 P HA 0.312 nan 4.420 nan 0.000 0.276 7 P C -0.043 177.265 177.300 0.013 0.000 1.230 7 P CA -0.330 62.779 63.100 0.014 0.000 0.776 7 P CB 1.432 33.141 31.700 0.014 0.000 0.888 8 K N 1.551 121.957 120.400 0.011 0.000 2.296 8 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 8 K C 0.485 177.090 176.600 0.008 0.000 1.048 8 K CA 0.968 57.261 56.287 0.010 0.000 0.966 8 K CB 0.249 32.754 32.500 0.008 0.000 0.754 8 K HN 0.299 nan 8.250 nan 0.000 0.466 9 K N 0.803 121.208 120.400 0.008 0.000 2.498 9 K HA 0.136 4.456 4.320 -0.000 0.000 0.254 9 K C -1.366 175.239 176.600 0.007 0.000 0.933 9 K CA -0.761 55.530 56.287 0.007 0.000 0.806 9 K CB 1.895 34.398 32.500 0.005 0.000 1.301 9 K HN -0.079 nan 8.250 nan 0.000 0.432 10 K N 1.628 122.032 120.400 0.006 0.000 2.550 10 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 10 K C -0.007 176.597 176.600 0.006 0.000 0.987 10 K CA 0.660 56.950 56.287 0.006 0.000 1.048 10 K CB 0.422 32.925 32.500 0.005 0.000 0.879 10 K HN 0.681 nan 8.250 nan 0.000 0.491 11 T N 1.174 115.732 114.554 0.007 0.000 2.882 11 T HA 0.163 4.513 4.350 -0.000 0.000 0.287 11 T C 0.092 174.793 174.700 0.003 0.000 0.992 11 T CA -0.522 61.581 62.100 0.005 0.000 1.076 11 T CB 1.034 69.907 68.868 0.008 0.000 0.961 11 T HN 0.614 nan 8.240 nan 0.000 0.490 12 S N 3.937 119.637 115.700 -0.000 0.000 2.552 12 S HA 0.126 4.596 4.470 -0.000 0.000 0.289 12 S C 1.334 175.931 174.600 -0.004 0.000 1.304 12 S CA -0.370 57.829 58.200 -0.002 0.000 1.063 12 S CB 0.322 63.519 63.200 -0.005 0.000 0.848 12 S HN 0.903 nan 8.310 nan 0.000 0.499 13 K N 3.009 123.407 120.400 -0.003 0.000 2.044 13 K HA -0.321 3.999 4.320 -0.000 0.000 0.224 13 K C 2.464 179.057 176.600 -0.011 0.000 1.056 13 K CA 2.015 58.300 56.287 -0.005 0.000 0.962 13 K CB -1.249 31.249 32.500 -0.005 0.000 0.730 13 K HN 0.824 nan 8.250 nan 0.000 0.453 14 A N 1.421 124.233 122.820 -0.013 0.000 1.870 14 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 14 A C 2.195 179.764 177.584 -0.026 0.000 1.224 14 A CA 2.230 54.255 52.037 -0.020 0.000 0.650 14 A CB -0.760 18.229 19.000 -0.018 0.000 0.836 14 A HN 0.360 nan 8.150 nan 0.000 0.454 15 R N -0.649 119.839 120.500 -0.019 0.000 2.189 15 R HA -0.122 4.218 4.340 -0.000 0.000 0.223 15 R C 2.416 178.702 176.300 -0.022 0.000 1.092 15 R CA 1.323 57.410 56.100 -0.021 0.000 0.989 15 R CB -0.206 30.087 30.300 -0.012 0.000 0.876 15 R HN 0.678 nan 8.270 nan 0.000 0.457 16 R N 0.739 121.231 120.500 -0.014 0.000 2.092 16 R HA -0.146 4.194 4.340 -0.000 0.000 0.226 16 R C 1.424 177.707 176.300 -0.028 0.000 1.140 16 R CA 2.155 58.251 56.100 -0.006 0.000 0.910 16 R CB -0.476 29.827 30.300 0.005 0.000 0.822 16 R HN 0.122 nan 8.270 nan 0.000 0.433 17 D N 0.476 120.857 120.400 -0.032 0.000 2.200 17 D HA -0.260 4.380 4.640 -0.000 0.000 0.192 17 D C 1.768 178.001 176.300 -0.111 0.000 1.008 17 D CA 1.940 55.906 54.000 -0.056 0.000 0.872 17 D CB -0.408 40.367 40.800 -0.042 0.000 0.923 17 D HN 0.536 nan 8.370 nan 0.000 0.447 18 A N 0.881 123.641 122.820 -0.099 0.000 1.972 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 18 A C 2.173 179.644 177.584 -0.190 0.000 1.169 18 A CA 1.430 53.388 52.037 -0.132 0.000 0.635 18 A CB -0.540 18.408 19.000 -0.087 0.000 0.810 18 A HN 0.133 nan 8.150 nan 0.000 0.446 19 R N -0.139 120.274 120.500 -0.144 0.000 2.193 19 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 19 R C 1.404 177.488 176.300 -0.360 0.000 1.110 19 R CA 1.201 57.216 56.100 -0.142 0.000 0.988 19 R CB -0.125 30.156 30.300 -0.033 0.000 0.871 19 R HN 0.539 nan 8.270 nan 0.000 0.458 20 R N -0.218 120.006 120.500 -0.459 0.000 2.334 20 R HA 0.060 4.400 4.340 -0.000 0.000 0.216 20 R C 1.952 177.874 176.300 -0.631 0.000 0.905 20 R CA 0.587 56.131 56.100 -0.926 0.000 1.064 20 R CB 0.391 30.473 30.300 -0.363 0.000 1.046 20 R HN 0.222 nan 8.270 nan 0.000 0.508 21 S N 0.794 116.188 115.700 -0.511 0.000 2.407 21 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 21 S C 1.422 175.779 174.600 -0.404 0.000 1.036 21 S CA 1.160 59.088 58.200 -0.453 0.000 1.013 21 S CB -0.387 62.480 63.200 -0.554 0.000 0.820 21 S HN 0.427 nan 8.310 nan 0.000 0.476 22 H N -0.111 118.846 119.070 -0.188 0.000 2.548 22 H HA 0.204 4.760 4.556 0.000 0.000 0.265 22 H C 1.409 176.770 175.328 0.055 0.000 0.969 22 H CA 0.836 56.850 56.048 -0.057 0.000 1.155 22 H CB -0.365 29.389 29.762 -0.013 0.000 1.394 22 H HN 0.543 nan 8.280 nan 0.000 0.570 23 H N 1.167 120.279 119.070 0.070 0.000 2.495 23 H HA 0.188 4.744 4.556 0.000 0.000 0.287 23 H C 1.219 176.569 175.328 0.037 0.000 1.033 23 H CA 0.291 56.368 56.048 0.050 0.000 1.307 23 H CB -0.413 29.364 29.762 0.026 0.000 1.401 23 H HN 0.255 nan 8.280 nan 0.000 0.555 24 A N 1.458 124.360 122.820 0.136 0.000 2.608 24 A HA -0.124 4.196 4.320 -0.000 0.000 0.247 24 A C 0.460 178.089 177.584 0.075 0.000 0.972 24 A CA 0.301 52.386 52.037 0.080 0.000 0.838 24 A CB -0.525 18.506 19.000 0.053 0.000 0.856 24 A HN 0.418 nan 8.150 nan 0.000 0.478 25 L N 2.399 123.654 121.223 0.054 0.000 2.312 25 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 25 L C 0.928 177.819 176.870 0.034 0.000 1.070 25 L CA -0.143 54.722 54.840 0.042 0.000 0.805 25 L CB 1.517 43.595 42.059 0.032 0.000 1.174 25 L HN 0.846 nan 8.230 nan 0.000 0.434 26 T N 5.207 119.780 114.554 0.030 0.000 2.743 26 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 26 T C -2.071 172.641 174.700 0.020 0.000 0.972 26 T CA -1.474 60.641 62.100 0.025 0.000 0.967 26 T CB 0.771 69.653 68.868 0.024 0.000 0.926 26 T HN 0.395 nan 8.240 nan 0.000 0.459 27 P HA 0.281 nan 4.420 nan 0.000 0.268 27 P C -2.429 174.881 177.300 0.016 0.000 1.204 27 P CA -1.144 61.966 63.100 0.016 0.000 0.768 27 P CB -0.267 31.442 31.700 0.015 0.000 0.842 28 P HA -0.012 nan 4.420 nan 0.000 0.265 28 P C -0.028 177.283 177.300 0.019 0.000 1.187 28 P CA 0.251 63.361 63.100 0.017 0.000 0.766 28 P CB 0.113 31.824 31.700 0.018 0.000 0.820 29 T N 2.432 116.999 114.554 0.021 0.000 2.744 29 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 29 T C -0.279 174.439 174.700 0.030 0.000 0.957 29 T CA -0.621 61.493 62.100 0.023 0.000 1.002 29 T CB -0.182 68.698 68.868 0.022 0.000 0.919 29 T HN 0.259 nan 8.240 nan 0.000 0.468 30 L N 4.024 125.264 121.223 0.028 0.000 2.350 30 L HA 0.931 5.271 4.340 -0.000 0.000 0.260 30 L C -0.472 176.413 176.870 0.026 0.000 1.015 30 L CA -1.512 53.345 54.840 0.029 0.000 0.821 30 L CB 2.228 44.300 42.059 0.023 0.000 1.370 30 L HN 0.655 nan 8.230 nan 0.000 0.416 31 V N -0.261 119.668 119.914 0.024 0.000 3.147 31 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 31 V C -2.335 173.762 176.094 0.006 0.000 1.209 31 V CA -1.385 60.924 62.300 0.014 0.000 1.023 31 V CB 2.279 34.112 31.823 0.016 0.000 1.059 31 V HN 0.485 nan 8.190 nan 0.000 0.435 32 P HA -0.247 nan 4.420 nan 0.000 0.218 32 P C 0.719 178.013 177.300 -0.009 0.000 1.132 32 P CA 2.956 66.051 63.100 -0.008 0.000 0.968 32 P CB -0.129 31.561 31.700 -0.017 0.000 0.783 33 C N -2.727 116.560 119.300 -0.022 0.000 2.830 33 C HA -0.053 4.407 4.460 -0.000 0.000 0.295 33 C C -0.934 174.040 174.990 -0.027 0.000 0.857 33 C CA -0.474 58.529 59.018 -0.026 0.000 2.737 33 C CB -2.082 25.657 27.740 -0.001 0.000 1.570 33 C HN 0.321 nan 8.230 nan 0.000 0.425 34 P HA -0.243 nan 4.420 nan 0.000 0.222 34 P C 1.582 178.873 177.300 -0.016 0.000 1.147 34 P CA 2.564 65.635 63.100 -0.047 0.000 0.958 34 P CB 0.016 31.669 31.700 -0.079 0.000 0.788 35 E N -0.658 119.548 120.200 0.009 0.000 2.007 35 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 35 E C 0.872 177.482 176.600 0.016 0.000 0.999 35 E CA 0.711 57.126 56.400 0.024 0.000 0.811 35 E CB -0.806 28.927 29.700 0.053 0.000 0.762 35 E HN 0.249 nan 8.360 nan 0.000 0.450 36 c N 2.165 120.775 118.600 0.018 0.000 2.637 36 c HA 0.065 4.635 4.570 -0.000 0.000 0.418 36 c C 1.130 175.224 174.090 0.007 0.000 1.319 36 c CA -0.451 55.886 56.329 0.014 0.000 1.949 36 c CB -0.322 42.199 42.510 0.018 0.000 2.639 36 c HN 0.302 nan 8.230 nan 0.000 0.594 37 K N 1.576 121.980 120.400 0.006 0.000 3.245 37 K HA 0.398 4.718 4.320 -0.000 0.000 0.285 37 K C 0.264 176.867 176.600 0.005 0.000 1.156 37 K CA 0.138 56.427 56.287 0.003 0.000 1.162 37 K CB -0.252 32.250 32.500 0.003 0.000 1.365 37 K HN 0.644 nan 8.250 nan 0.000 0.316 38 A N 1.311 124.136 122.820 0.007 0.000 2.352 38 A HA 0.786 5.106 4.320 -0.000 0.000 0.299 38 A C -0.718 176.872 177.584 0.010 0.000 1.160 38 A CA -1.025 51.019 52.037 0.010 0.000 0.933 38 A CB 0.778 19.787 19.000 0.015 0.000 1.387 38 A HN 0.345 nan 8.150 nan 0.000 0.487 39 M N 0.799 120.408 119.600 0.014 0.000 2.197 39 M HA 0.454 4.934 4.480 -0.000 0.000 0.301 39 M C -0.993 175.320 176.300 0.022 0.000 0.987 39 M CA -0.151 55.158 55.300 0.016 0.000 0.921 39 M CB 0.939 33.548 32.600 0.015 0.000 1.569 39 M HN 0.669 nan 8.290 nan 0.000 0.431 40 K N 3.277 123.692 120.400 0.025 0.000 2.469 40 K HA 0.579 4.899 4.320 -0.000 0.000 0.254 40 K C -2.654 173.973 176.600 0.044 0.000 0.939 40 K CA -1.740 54.568 56.287 0.036 0.000 0.812 40 K CB 2.477 35.001 32.500 0.040 0.000 1.301 40 K HN 0.277 nan 8.250 nan 0.000 0.433 41 P HA 0.019 nan 4.420 nan 0.000 0.258 41 P C -2.536 174.826 177.300 0.103 0.000 1.187 41 P CA -0.967 62.174 63.100 0.069 0.000 0.767 41 P CB -0.588 31.151 31.700 0.066 0.000 0.770 42 P HA -0.103 nan 4.420 nan 0.000 0.261 42 P C 0.259 177.766 177.300 0.346 0.000 1.173 42 P CA 0.979 64.205 63.100 0.210 0.000 0.760 42 P CB -0.195 31.697 31.700 0.319 0.000 0.783 43 H N -1.270 117.835 119.070 0.059 0.000 3.063 43 H HA -0.073 4.483 4.556 -0.000 0.000 0.242 43 H C -0.326 175.065 175.328 0.105 0.000 1.243 43 H CA 0.889 56.989 56.048 0.086 0.000 1.096 43 H CB -1.939 27.859 29.762 0.060 0.000 1.232 43 H HN 0.556 nan 8.280 nan 0.000 0.335 44 T N -1.918 112.744 114.554 0.180 0.000 2.900 44 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 44 T C 0.338 175.170 174.700 0.220 0.000 1.044 44 T CA -0.811 61.386 62.100 0.162 0.000 0.995 44 T CB 2.994 71.929 68.868 0.111 0.000 1.072 44 T HN 0.041 nan 8.240 nan 0.000 0.473 45 V N 1.432 121.477 119.914 0.218 0.000 2.555 45 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 45 V C 0.608 176.776 176.094 0.124 0.000 1.044 45 V CA -0.590 61.856 62.300 0.244 0.000 1.026 45 V CB 0.665 32.494 31.823 0.010 0.000 0.981 45 V HN 1.203 nan 8.190 nan 0.000 0.480 46 C N 7.429 126.799 119.300 0.116 0.000 2.547 46 C HA 0.567 5.027 4.460 -0.000 0.000 0.313 46 C C -1.945 173.074 174.990 0.048 0.000 1.191 46 C CA -1.796 57.261 59.018 0.065 0.000 1.474 46 C CB 1.532 29.305 27.740 0.055 0.000 2.081 46 C HN 0.840 nan 8.230 nan 0.000 0.476 47 P HA -0.179 nan 4.420 nan 0.000 0.049 47 P C -0.031 177.281 177.300 0.021 0.000 1.072 47 P CA 1.635 64.747 63.100 0.020 0.000 1.019 47 P CB -0.235 31.476 31.700 0.017 0.000 1.867 48 E N -3.549 116.669 120.200 0.029 0.000 4.160 48 E HA 0.029 4.379 4.350 -0.000 0.000 0.166 48 E C 1.523 178.147 176.600 0.039 0.000 1.288 48 E CA 0.180 56.597 56.400 0.028 0.000 0.831 48 E CB -1.111 28.605 29.700 0.026 0.000 2.706 48 E HN -0.097 nan 8.360 nan 0.000 0.730 49 c N 2.172 120.799 118.600 0.045 0.000 2.437 49 c HA -0.147 4.423 4.570 -0.000 0.000 0.272 49 c C 2.025 176.169 174.090 0.090 0.000 1.082 49 c CA 0.819 57.186 56.329 0.062 0.000 1.921 49 c CB -2.222 40.323 42.510 0.058 0.000 2.327 49 c HN 0.882 nan 8.230 nan 0.000 0.472 50 G N 0.044 108.901 108.800 0.095 0.000 2.684 50 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.332 50 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.332 50 G C -0.334 174.761 174.900 0.325 0.000 1.306 50 G CA 1.216 46.386 45.100 0.116 0.000 1.002 50 G HN 0.708 nan 8.290 nan 0.000 0.545 51 Y N -0.892 119.277 120.300 -0.219 0.000 2.562 51 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 51 Y C 0.452 176.142 175.900 -0.351 0.000 1.045 51 Y CA -1.579 56.238 58.100 -0.471 0.000 1.028 51 Y CB 0.225 37.907 38.460 -1.296 0.000 1.297 51 Y HN 0.913 nan 8.280 nan 0.000 0.463 52 Y N -0.306 120.088 120.300 0.156 0.000 3.167 52 Y HA 0.117 4.667 4.550 -0.000 0.000 0.354 52 Y C 1.043 177.024 175.900 0.135 0.000 1.253 52 Y CA -0.285 57.877 58.100 0.104 0.000 1.580 52 Y CB -0.437 38.061 38.460 0.063 0.000 1.164 52 Y HN 0.874 nan 8.280 nan 0.000 0.617 53 A N 2.214 125.074 122.820 0.067 0.000 2.529 53 A HA -0.008 4.312 4.320 -0.000 0.000 0.301 53 A C 0.757 178.250 177.584 -0.152 0.000 1.477 53 A CA 1.445 53.482 52.037 -0.000 0.000 0.841 53 A CB -1.969 17.092 19.000 0.102 0.000 1.011 53 A HN 2.075 nan 8.150 nan 0.000 0.414 54 G N -1.892 106.778 108.800 -0.217 0.000 2.690 54 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 54 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 54 G C -0.697 174.067 174.900 -0.226 0.000 1.403 54 G CA -0.519 44.376 45.100 -0.342 0.000 0.864 54 G HN 0.530 nan 8.290 nan 0.000 0.480 55 R N -0.263 120.091 120.500 -0.244 0.000 2.719 55 R HA 0.857 5.197 4.340 -0.000 0.000 0.233 55 R C 0.180 176.408 176.300 -0.120 0.000 1.257 55 R CA -0.546 55.467 56.100 -0.144 0.000 1.109 55 R CB 0.973 31.201 30.300 -0.121 0.000 1.447 55 R HN 0.832 nan 8.270 nan 0.000 0.537 56 K N -2.533 117.823 120.400 -0.073 0.000 5.850 56 K HA 0.051 4.371 4.320 -0.000 0.000 0.780 56 K C -0.066 176.518 176.600 -0.027 0.000 0.900 56 K CA 0.196 56.458 56.287 -0.042 0.000 1.094 56 K CB -1.019 31.469 32.500 -0.021 0.000 2.100 56 K HN 0.283 nan 8.250 nan 0.000 1.069 57 V N -2.637 117.268 119.914 -0.014 0.000 3.914 57 V HA 0.573 4.693 4.120 -0.000 0.000 0.187 57 V C 0.263 176.353 176.094 -0.006 0.000 1.258 57 V CA 0.288 62.582 62.300 -0.010 0.000 1.298 57 V CB -0.107 31.713 31.823 -0.006 0.000 1.453 57 V HN 0.402 nan 8.190 nan 0.000 0.553 58 L N 2.069 123.291 121.223 -0.000 0.000 2.334 58 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 58 L C -0.910 175.964 176.870 0.006 0.000 1.013 58 L CA 0.062 54.904 54.840 0.002 0.000 0.816 58 L CB 1.669 43.730 42.059 0.004 0.000 1.278 58 L HN 0.855 nan 8.230 nan 0.000 0.431 59 E N 3.230 123.434 120.200 0.007 0.000 3.127 59 E HA 0.505 4.855 4.350 -0.000 0.000 0.338 59 E C -2.224 174.382 176.600 0.009 0.000 1.049 59 E CA -0.836 55.570 56.400 0.011 0.000 0.864 59 E CB 0.971 30.680 29.700 0.015 0.000 1.247 59 E HN 0.347 nan 8.360 nan 0.000 0.452 60 V N 0.000 119.920 119.914 0.010 0.000 0.000 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 60 V CA 0.000 62.306 62.300 0.009 0.000 0.000 60 V CB 0.000 31.827 31.823 0.007 0.000 0.000 60 V HN 0.000 nan 8.190 nan 0.000 0.000