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 3oi3_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 -1.088 119.318 120.400 0.010 0.000 1.874 3 K HA 0.590 4.910 4.320 -0.000 0.000 0.303 3 K C 0.994 177.620 176.600 0.043 0.000 0.934 3 K CA -0.080 56.206 56.287 -0.002 0.000 0.681 3 K CB -0.384 32.112 32.500 -0.006 0.000 3.365 3 K HN 0.286 nan 8.250 nan 0.000 1.184 4 H N 0.384 119.455 119.070 0.002 0.000 3.759 4 H HA 0.056 4.612 4.556 -0.000 0.000 0.303 4 H C -1.521 173.808 175.328 0.003 0.000 0.968 4 H CA 0.384 56.433 56.048 0.002 0.000 0.951 4 H CB -0.661 29.102 29.762 0.002 0.000 1.797 4 H HN 0.265 nan 8.280 nan 0.000 1.124 5 P HA 0.073 nan 4.420 nan 0.000 0.269 5 P C -1.388 175.945 177.300 0.056 0.000 1.215 5 P CA 0.372 63.510 63.100 0.063 0.000 0.780 5 P CB 1.019 32.729 31.700 0.017 0.000 0.898 6 V N 2.897 122.835 119.914 0.040 0.000 2.924 6 V HA 0.318 4.438 4.120 -0.000 0.000 0.300 6 V C -2.285 173.823 176.094 0.022 0.000 1.227 6 V CA -1.316 61.003 62.300 0.032 0.000 0.954 6 V CB 2.134 33.978 31.823 0.035 0.000 1.055 6 V HN 0.669 nan 8.190 nan 0.000 0.429 7 P HA 0.242 nan 4.420 nan 0.000 0.271 7 P C 0.014 177.322 177.300 0.013 0.000 1.216 7 P CA -0.227 62.881 63.100 0.015 0.000 0.771 7 P CB 1.334 33.042 31.700 0.014 0.000 0.864 8 K N 1.575 121.982 120.400 0.011 0.000 2.296 8 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 8 K C 0.524 177.129 176.600 0.009 0.000 1.048 8 K CA 0.993 57.286 56.287 0.010 0.000 0.966 8 K CB 0.237 32.742 32.500 0.008 0.000 0.754 8 K HN 0.316 nan 8.250 nan 0.000 0.466 9 K N 0.727 121.132 120.400 0.008 0.000 2.498 9 K HA 0.140 4.460 4.320 -0.000 0.000 0.254 9 K C -1.350 175.254 176.600 0.007 0.000 0.933 9 K CA -0.763 55.528 56.287 0.007 0.000 0.806 9 K CB 1.887 34.390 32.500 0.005 0.000 1.301 9 K HN -0.087 nan 8.250 nan 0.000 0.432 10 K N 1.589 121.992 120.400 0.006 0.000 2.550 10 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 10 K C 0.029 176.632 176.600 0.006 0.000 0.987 10 K CA 0.658 56.949 56.287 0.006 0.000 1.048 10 K CB 0.420 32.923 32.500 0.005 0.000 0.879 10 K HN 0.681 nan 8.250 nan 0.000 0.491 11 T N 1.175 115.733 114.554 0.007 0.000 2.882 11 T HA 0.156 4.506 4.350 -0.000 0.000 0.287 11 T C 0.087 174.788 174.700 0.002 0.000 0.992 11 T CA -0.521 61.582 62.100 0.005 0.000 1.076 11 T CB 1.004 69.876 68.868 0.007 0.000 0.961 11 T HN 0.609 nan 8.240 nan 0.000 0.490 12 S N 3.878 119.577 115.700 -0.001 0.000 2.552 12 S HA 0.132 4.602 4.470 -0.000 0.000 0.289 12 S C 1.330 175.928 174.600 -0.005 0.000 1.304 12 S CA -0.401 57.797 58.200 -0.003 0.000 1.063 12 S CB 0.338 63.535 63.200 -0.005 0.000 0.848 12 S HN 0.901 nan 8.310 nan 0.000 0.499 13 K N 2.978 123.375 120.400 -0.004 0.000 2.081 13 K HA -0.328 3.992 4.320 -0.000 0.000 0.222 13 K C 2.437 179.029 176.600 -0.012 0.000 1.055 13 K CA 2.052 58.336 56.287 -0.006 0.000 0.954 13 K CB -1.192 31.305 32.500 -0.005 0.000 0.732 13 K HN 0.821 nan 8.250 nan 0.000 0.458 14 A N 1.352 124.164 122.820 -0.014 0.000 1.859 14 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 14 A C 2.189 179.757 177.584 -0.027 0.000 1.209 14 A CA 2.093 54.118 52.037 -0.021 0.000 0.639 14 A CB -0.695 18.294 19.000 -0.018 0.000 0.835 14 A HN 0.334 nan 8.150 nan 0.000 0.450 15 R N -0.660 119.828 120.500 -0.020 0.000 2.148 15 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 15 R C 2.427 178.713 176.300 -0.024 0.000 1.103 15 R CA 1.349 57.436 56.100 -0.022 0.000 0.983 15 R CB -0.202 30.091 30.300 -0.012 0.000 0.874 15 R HN 0.669 nan 8.270 nan 0.000 0.451 16 R N 0.709 121.199 120.500 -0.016 0.000 2.078 16 R HA -0.138 4.202 4.340 -0.000 0.000 0.224 16 R C 1.418 177.699 176.300 -0.031 0.000 1.149 16 R CA 2.128 58.223 56.100 -0.009 0.000 0.916 16 R CB -0.446 29.856 30.300 0.003 0.000 0.821 16 R HN 0.132 nan 8.270 nan 0.000 0.434 17 D N 0.469 120.848 120.400 -0.035 0.000 2.191 17 D HA -0.247 4.393 4.640 -0.000 0.000 0.195 17 D C 1.720 177.952 176.300 -0.114 0.000 1.003 17 D CA 1.860 55.824 54.000 -0.060 0.000 0.867 17 D CB -0.285 40.489 40.800 -0.044 0.000 0.926 17 D HN 0.535 nan 8.370 nan 0.000 0.450 18 A N 0.812 123.571 122.820 -0.101 0.000 1.968 18 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 18 A C 2.170 179.642 177.584 -0.187 0.000 1.169 18 A CA 1.074 53.032 52.037 -0.132 0.000 0.638 18 A CB -0.445 18.504 19.000 -0.085 0.000 0.812 18 A HN 0.096 nan 8.150 nan 0.000 0.446 19 R N -0.027 120.388 120.500 -0.141 0.000 2.193 19 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 19 R C 1.266 177.361 176.300 -0.342 0.000 1.110 19 R CA 1.135 57.153 56.100 -0.137 0.000 0.988 19 R CB -0.128 30.152 30.300 -0.034 0.000 0.871 19 R HN 0.507 nan 8.270 nan 0.000 0.458 20 R N -0.185 120.034 120.500 -0.468 0.000 2.359 20 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 20 R C 1.859 177.760 176.300 -0.665 0.000 0.913 20 R CA 0.554 56.069 56.100 -0.975 0.000 1.075 20 R CB 0.451 30.483 30.300 -0.448 0.000 1.087 20 R HN 0.224 nan 8.270 nan 0.000 0.515 21 S N 0.547 115.924 115.700 -0.540 0.000 2.420 21 S HA -0.192 4.278 4.470 -0.000 0.000 0.237 21 S C 1.367 175.708 174.600 -0.432 0.000 1.023 21 S CA 1.024 58.939 58.200 -0.475 0.000 0.991 21 S CB -0.328 62.536 63.200 -0.559 0.000 0.792 21 S HN 0.427 nan 8.310 nan 0.000 0.488 22 H N -0.187 118.778 119.070 -0.176 0.000 2.553 22 H HA 0.219 4.775 4.556 -0.000 0.000 0.265 22 H C 1.325 176.697 175.328 0.073 0.000 0.964 22 H CA 0.729 56.752 56.048 -0.041 0.000 1.156 22 H CB -0.332 29.432 29.762 0.003 0.000 1.411 22 H HN 0.519 nan 8.280 nan 0.000 0.558 23 H N 1.265 120.375 119.070 0.067 0.000 2.495 23 H HA 0.187 4.743 4.556 -0.000 0.000 0.287 23 H C 1.210 176.559 175.328 0.035 0.000 1.033 23 H CA 0.274 56.351 56.048 0.047 0.000 1.307 23 H CB -0.430 29.346 29.762 0.023 0.000 1.401 23 H HN 0.256 nan 8.280 nan 0.000 0.555 24 A N 1.450 124.353 122.820 0.137 0.000 2.608 24 A HA -0.119 4.201 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 0.287 52.372 52.037 0.080 0.000 0.838 24 A CB -0.529 18.502 19.000 0.051 0.000 0.856 24 A HN 0.414 nan 8.150 nan 0.000 0.478 25 L N 2.405 123.660 121.223 0.054 0.000 2.326 25 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 25 L C 0.979 177.869 176.870 0.033 0.000 1.092 25 L CA -0.139 54.726 54.840 0.042 0.000 0.810 25 L CB 1.496 43.574 42.059 0.032 0.000 1.153 25 L HN 0.848 nan 8.230 nan 0.000 0.439 26 T N 5.198 119.770 114.554 0.030 0.000 2.733 26 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 26 T C -2.036 172.675 174.700 0.019 0.000 0.956 26 T CA -1.471 60.644 62.100 0.024 0.000 0.987 26 T CB 0.748 69.630 68.868 0.024 0.000 0.920 26 T HN 0.394 nan 8.240 nan 0.000 0.470 27 P HA 0.274 nan 4.420 nan 0.000 0.268 27 P C -2.405 174.904 177.300 0.015 0.000 1.204 27 P CA -1.133 61.977 63.100 0.016 0.000 0.768 27 P CB -0.255 31.454 31.700 0.015 0.000 0.842 28 P HA -0.032 nan 4.420 nan 0.000 0.264 28 P C 0.002 177.313 177.300 0.018 0.000 1.179 28 P CA 0.305 63.415 63.100 0.017 0.000 0.763 28 P CB 0.092 31.802 31.700 0.017 0.000 0.806 29 T N 2.407 116.973 114.554 0.020 0.000 2.767 29 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 29 T C -0.309 174.409 174.700 0.030 0.000 0.963 29 T CA -0.622 61.492 62.100 0.022 0.000 1.019 29 T CB -0.151 68.730 68.868 0.021 0.000 0.923 29 T HN 0.268 nan 8.240 nan 0.000 0.468 30 L N 3.999 125.238 121.223 0.027 0.000 2.350 30 L HA 0.924 5.264 4.340 -0.000 0.000 0.260 30 L C -0.528 176.358 176.870 0.025 0.000 1.015 30 L CA -1.501 53.356 54.840 0.028 0.000 0.821 30 L CB 2.263 44.336 42.059 0.022 0.000 1.370 30 L HN 0.659 nan 8.230 nan 0.000 0.416 31 V N -0.303 119.625 119.914 0.023 0.000 3.147 31 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 31 V C -2.345 173.752 176.094 0.005 0.000 1.209 31 V CA -1.392 60.916 62.300 0.014 0.000 1.023 31 V CB 2.297 34.130 31.823 0.016 0.000 1.059 31 V HN 0.484 nan 8.190 nan 0.000 0.435 32 P HA -0.242 nan 4.420 nan 0.000 0.222 32 P C 0.702 177.995 177.300 -0.011 0.000 1.147 32 P CA 2.860 65.955 63.100 -0.009 0.000 0.958 32 P CB -0.138 31.552 31.700 -0.018 0.000 0.788 33 C N -2.529 116.757 119.300 -0.024 0.000 2.024 33 C HA -0.058 4.402 4.460 -0.000 0.000 0.262 33 C C -0.925 174.046 174.990 -0.031 0.000 0.752 33 C CA -0.482 58.518 59.018 -0.031 0.000 3.025 33 C CB -1.892 25.844 27.740 -0.007 0.000 1.723 33 C HN 0.316 nan 8.230 nan 0.000 0.317 34 P HA -0.222 nan 4.420 nan 0.000 0.219 34 P C 1.558 178.847 177.300 -0.019 0.000 1.159 34 P CA 2.482 65.552 63.100 -0.051 0.000 0.944 34 P CB 0.031 31.681 31.700 -0.082 0.000 0.792 35 E N -0.729 119.473 120.200 0.005 0.000 2.015 35 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 35 E C 0.833 177.441 176.600 0.014 0.000 0.991 35 E CA 0.647 57.060 56.400 0.020 0.000 0.802 35 E CB -0.698 29.031 29.700 0.048 0.000 0.759 35 E HN 0.244 nan 8.360 nan 0.000 0.447 36 c N 2.207 120.815 118.600 0.014 0.000 2.593 36 c HA 0.094 4.663 4.570 -0.000 0.000 0.409 36 c C 1.101 175.194 174.090 0.005 0.000 1.304 36 c CA -0.546 55.790 56.329 0.011 0.000 2.007 36 c CB -0.189 42.331 42.510 0.015 0.000 2.614 36 c HN 0.296 nan 8.230 nan 0.000 0.585 37 K N 1.525 121.928 120.400 0.004 0.000 3.387 37 K HA 0.391 4.711 4.320 -0.000 0.000 0.300 37 K C 0.276 176.878 176.600 0.004 0.000 0.980 37 K CA 0.149 56.437 56.287 0.002 0.000 1.098 37 K CB -0.267 32.235 32.500 0.002 0.000 1.227 37 K HN 0.646 nan 8.250 nan 0.000 0.367 38 A N 1.277 124.101 122.820 0.005 0.000 2.452 38 A HA 0.787 5.107 4.320 -0.000 0.000 0.285 38 A C -0.722 176.868 177.584 0.009 0.000 1.209 38 A CA -1.013 51.029 52.037 0.009 0.000 0.940 38 A CB 0.784 19.792 19.000 0.013 0.000 1.440 38 A HN 0.345 nan 8.150 nan 0.000 0.480 39 M N 0.869 120.477 119.600 0.013 0.000 2.142 39 M HA 0.436 4.916 4.480 -0.000 0.000 0.299 39 M C -1.041 175.272 176.300 0.021 0.000 0.960 39 M CA -0.143 55.166 55.300 0.015 0.000 0.920 39 M CB 0.891 33.499 32.600 0.014 0.000 1.541 39 M HN 0.666 nan 8.290 nan 0.000 0.429 40 K N 3.347 123.761 120.400 0.024 0.000 2.469 40 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 40 K C -2.627 173.999 176.600 0.043 0.000 0.939 40 K CA -1.762 54.546 56.287 0.034 0.000 0.812 40 K CB 2.405 34.927 32.500 0.038 0.000 1.301 40 K HN 0.270 nan 8.250 nan 0.000 0.433 41 P HA 0.009 nan 4.420 nan 0.000 0.258 41 P C -2.536 174.827 177.300 0.104 0.000 1.187 41 P CA -0.896 62.245 63.100 0.068 0.000 0.767 41 P CB -0.577 31.161 31.700 0.064 0.000 0.770 42 P HA -0.085 nan 4.420 nan 0.000 0.263 42 P C 0.251 177.758 177.300 0.345 0.000 1.175 42 P CA 0.916 64.147 63.100 0.218 0.000 0.761 42 P CB -0.136 31.761 31.700 0.329 0.000 0.794 43 H N -1.400 117.705 119.070 0.059 0.000 3.046 43 H HA -0.076 4.480 4.556 -0.000 0.000 0.249 43 H C -0.313 175.079 175.328 0.106 0.000 1.247 43 H CA 0.905 57.006 56.048 0.087 0.000 1.100 43 H CB -1.944 27.855 29.762 0.061 0.000 1.245 43 H HN 0.555 nan 8.280 nan 0.000 0.343 44 T N -2.019 112.645 114.554 0.183 0.000 2.909 44 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 44 T C 0.317 175.148 174.700 0.218 0.000 1.073 44 T CA -0.813 61.385 62.100 0.164 0.000 0.999 44 T CB 2.983 71.918 68.868 0.112 0.000 1.098 44 T HN 0.043 nan 8.240 nan 0.000 0.477 45 V N 1.476 121.523 119.914 0.222 0.000 2.555 45 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 45 V C 0.627 176.798 176.094 0.129 0.000 1.044 45 V CA -0.595 61.856 62.300 0.252 0.000 1.026 45 V CB 0.602 32.451 31.823 0.044 0.000 0.981 45 V HN 1.206 nan 8.190 nan 0.000 0.480 46 C N 7.361 126.731 119.300 0.116 0.000 2.547 46 C HA 0.573 5.033 4.460 -0.000 0.000 0.313 46 C C -1.960 173.060 174.990 0.049 0.000 1.191 46 C CA -1.771 57.287 59.018 0.066 0.000 1.474 46 C CB 1.584 29.356 27.740 0.054 0.000 2.081 46 C HN 0.834 nan 8.230 nan 0.000 0.476 47 P HA -0.181 nan 4.420 nan 0.000 0.084 47 P C -0.035 177.279 177.300 0.022 0.000 1.139 47 P CA 1.657 64.770 63.100 0.022 0.000 0.993 47 P CB -0.222 31.489 31.700 0.018 0.000 1.774 48 E N -3.639 116.579 120.200 0.029 0.000 4.160 48 E HA 0.039 4.388 4.350 -0.000 0.000 0.166 48 E C 1.550 178.173 176.600 0.038 0.000 1.288 48 E CA 0.192 56.608 56.400 0.028 0.000 0.831 48 E CB -1.095 28.620 29.700 0.025 0.000 2.706 48 E HN -0.111 nan 8.360 nan 0.000 0.730 49 c N 2.113 120.739 118.600 0.043 0.000 2.436 49 c HA -0.202 4.368 4.570 -0.000 0.000 0.263 49 c C 2.081 176.223 174.090 0.085 0.000 1.053 49 c CA 1.016 57.380 56.329 0.058 0.000 1.928 49 c CB -2.215 40.327 42.510 0.052 0.000 2.345 49 c HN 0.886 nan 8.230 nan 0.000 0.457 50 G N -0.002 108.853 108.800 0.092 0.000 2.698 50 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.346 50 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.346 50 G C -0.306 174.787 174.900 0.322 0.000 1.287 50 G CA 1.322 46.496 45.100 0.122 0.000 0.990 50 G HN 0.731 nan 8.290 nan 0.000 0.545 51 Y N -1.007 119.164 120.300 -0.215 0.000 2.571 51 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 51 Y C 0.413 176.098 175.900 -0.358 0.000 1.076 51 Y CA -1.547 56.273 58.100 -0.467 0.000 1.029 51 Y CB 0.226 37.913 38.460 -1.289 0.000 1.308 51 Y HN 0.909 nan 8.280 nan 0.000 0.461 52 Y N -0.252 120.141 120.300 0.154 0.000 3.167 52 Y HA 0.117 4.667 4.550 -0.000 0.000 0.354 52 Y C 1.048 177.030 175.900 0.136 0.000 1.253 52 Y CA -0.279 57.883 58.100 0.104 0.000 1.580 52 Y CB -0.433 38.066 38.460 0.065 0.000 1.164 52 Y HN 0.884 nan 8.280 nan 0.000 0.617 53 A N 2.208 125.060 122.820 0.053 0.000 2.529 53 A HA -0.011 4.308 4.320 -0.000 0.000 0.301 53 A C 0.756 178.240 177.584 -0.168 0.000 1.477 53 A CA 1.445 53.475 52.037 -0.012 0.000 0.841 53 A CB -1.971 17.086 19.000 0.094 0.000 1.011 53 A HN 2.066 nan 8.150 nan 0.000 0.414 54 G N -1.878 106.786 108.800 -0.228 0.000 2.690 54 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 54 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 54 G C -0.696 174.070 174.900 -0.222 0.000 1.403 54 G CA -0.549 44.343 45.100 -0.347 0.000 0.864 54 G HN 0.522 nan 8.290 nan 0.000 0.480 55 R N -0.244 120.114 120.500 -0.238 0.000 2.719 55 R HA 0.854 5.193 4.340 -0.000 0.000 0.233 55 R C 0.195 176.429 176.300 -0.109 0.000 1.257 55 R CA -0.561 55.456 56.100 -0.138 0.000 1.109 55 R CB 0.996 31.226 30.300 -0.117 0.000 1.447 55 R HN 0.831 nan 8.270 nan 0.000 0.537 56 K N -2.461 117.899 120.400 -0.066 0.000 5.994 56 K HA 0.047 4.367 4.320 -0.000 0.000 0.755 56 K C -0.067 176.519 176.600 -0.023 0.000 0.955 56 K CA 0.216 56.481 56.287 -0.035 0.000 1.083 56 K CB -1.027 31.465 32.500 -0.014 0.000 2.035 56 K HN 0.290 nan 8.250 nan 0.000 1.040 57 V N -2.627 117.280 119.914 -0.011 0.000 3.914 57 V HA 0.577 4.697 4.120 -0.000 0.000 0.187 57 V C 0.236 176.327 176.094 -0.005 0.000 1.258 57 V CA 0.279 62.574 62.300 -0.008 0.000 1.298 57 V CB -0.097 31.724 31.823 -0.004 0.000 1.453 57 V HN 0.406 nan 8.190 nan 0.000 0.553 58 L N 2.076 123.299 121.223 0.001 0.000 2.334 58 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 58 L C -0.922 175.952 176.870 0.007 0.000 1.013 58 L CA 0.063 54.905 54.840 0.003 0.000 0.816 58 L CB 1.672 43.733 42.059 0.004 0.000 1.278 58 L HN 0.862 nan 8.230 nan 0.000 0.431 59 E N 3.231 123.435 120.200 0.007 0.000 3.127 59 E HA 0.507 4.857 4.350 -0.000 0.000 0.338 59 E C -2.222 174.383 176.600 0.009 0.000 1.049 59 E CA -0.840 55.566 56.400 0.011 0.000 0.864 59 E CB 0.984 30.693 29.700 0.015 0.000 1.247 59 E HN 0.348 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 62.305 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