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 2x9u_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 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 K N -1.582 118.829 120.400 0.018 0.000 2.367 3 K HA 0.639 4.959 4.320 -0.000 0.000 0.272 3 K C 0.758 177.402 176.600 0.075 0.000 1.046 3 K CA -0.469 55.832 56.287 0.023 0.000 0.895 3 K CB 0.319 32.837 32.500 0.029 0.000 1.512 3 K HN 0.284 nan 8.250 nan 0.000 0.433 4 H N 0.235 119.307 119.070 0.002 0.000 1.528 4 H HA -0.193 4.363 4.556 -0.000 0.000 0.096 4 H C -1.355 173.975 175.328 0.003 0.000 0.982 4 H CA 1.857 57.906 56.048 0.002 0.000 1.890 4 H CB -0.581 29.183 29.762 0.002 0.000 2.252 4 H HN 0.444 nan 8.280 nan 0.000 0.966 5 P HA 0.052 nan 4.420 nan 0.000 0.267 5 P C -1.148 176.182 177.300 0.050 0.000 1.209 5 P CA 0.444 63.576 63.100 0.054 0.000 0.763 5 P CB 1.030 32.730 31.700 0.000 0.000 0.816 6 V N 5.521 125.461 119.914 0.042 0.000 2.962 6 V HA 0.385 4.505 4.120 -0.000 0.000 0.313 6 V C -1.996 174.112 176.094 0.022 0.000 1.099 6 V CA -1.588 60.731 62.300 0.032 0.000 0.971 6 V CB 1.951 33.794 31.823 0.033 0.000 1.028 6 V HN 0.625 nan 8.190 nan 0.000 0.430 7 P HA 0.240 nan 4.420 nan 0.000 0.271 7 P C -0.038 177.270 177.300 0.013 0.000 1.226 7 P CA -0.285 62.823 63.100 0.014 0.000 0.765 7 P CB 1.211 32.919 31.700 0.013 0.000 0.835 8 K N 2.158 122.565 120.400 0.011 0.000 2.217 8 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 8 K C 0.463 177.068 176.600 0.008 0.000 1.051 8 K CA 1.198 57.491 56.287 0.010 0.000 0.952 8 K CB 0.226 32.732 32.500 0.009 0.000 0.736 8 K HN 0.273 nan 8.250 nan 0.000 0.453 9 K N 0.554 120.959 120.400 0.008 0.000 2.523 9 K HA 0.126 4.446 4.320 -0.000 0.000 0.257 9 K C -1.482 175.123 176.600 0.007 0.000 0.932 9 K CA -0.741 55.550 56.287 0.007 0.000 0.812 9 K CB 1.750 34.253 32.500 0.005 0.000 1.326 9 K HN -0.052 nan 8.250 nan 0.000 0.433 10 K N 1.706 122.110 120.400 0.006 0.000 2.484 10 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 10 K C -0.078 176.525 176.600 0.006 0.000 1.013 10 K CA 0.478 56.769 56.287 0.006 0.000 1.029 10 K CB 0.450 32.953 32.500 0.005 0.000 0.902 10 K HN 0.615 nan 8.250 nan 0.000 0.481 11 T N 2.515 117.073 114.554 0.007 0.000 2.834 11 T HA 0.063 4.413 4.350 -0.000 0.000 0.298 11 T C 0.441 175.143 174.700 0.003 0.000 0.966 11 T CA -0.252 61.851 62.100 0.005 0.000 1.141 11 T CB 0.397 69.269 68.868 0.007 0.000 0.905 11 T HN 0.687 nan 8.240 nan 0.000 0.535 12 S N 4.431 120.132 115.700 0.001 0.000 2.589 12 S HA 0.117 4.587 4.470 -0.000 0.000 0.256 12 S C 1.282 175.880 174.600 -0.002 0.000 1.383 12 S CA -0.298 57.901 58.200 -0.001 0.000 0.983 12 S CB 0.371 63.569 63.200 -0.003 0.000 0.908 12 S HN 0.871 nan 8.310 nan 0.000 0.572 13 K N 0.817 121.215 120.400 -0.003 0.000 2.103 13 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 13 K C 2.514 179.108 176.600 -0.010 0.000 1.052 13 K CA 1.150 57.435 56.287 -0.005 0.000 0.945 13 K CB -0.669 31.828 32.500 -0.004 0.000 0.722 13 K HN 0.682 nan 8.250 nan 0.000 0.443 14 A N 1.840 124.653 122.820 -0.012 0.000 1.877 14 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 14 A C 2.144 179.715 177.584 -0.022 0.000 1.186 14 A CA 1.451 53.477 52.037 -0.017 0.000 0.620 14 A CB -0.481 18.510 19.000 -0.015 0.000 0.822 14 A HN 0.200 nan 8.150 nan 0.000 0.443 15 R N -0.452 120.039 120.500 -0.015 0.000 2.152 15 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 15 R C 2.374 178.663 176.300 -0.018 0.000 1.117 15 R CA 1.476 57.567 56.100 -0.015 0.000 0.981 15 R CB -0.199 30.097 30.300 -0.007 0.000 0.870 15 R HN 0.643 nan 8.270 nan 0.000 0.451 16 R N 0.336 120.827 120.500 -0.015 0.000 2.055 16 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 16 R C 1.248 177.529 176.300 -0.031 0.000 1.143 16 R CA 1.993 58.085 56.100 -0.012 0.000 0.945 16 R CB -0.218 30.081 30.300 -0.002 0.000 0.841 16 R HN 0.153 nan 8.270 nan 0.000 0.429 17 D N 0.528 120.907 120.400 -0.035 0.000 2.264 17 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 17 D C 1.650 177.895 176.300 -0.092 0.000 0.966 17 D CA 1.234 55.202 54.000 -0.054 0.000 0.864 17 D CB -0.010 40.768 40.800 -0.037 0.000 0.933 17 D HN 0.476 nan 8.370 nan 0.000 0.499 18 A N 1.151 123.923 122.820 -0.080 0.000 1.969 18 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 18 A C 2.179 179.685 177.584 -0.131 0.000 1.169 18 A CA 1.004 52.982 52.037 -0.098 0.000 0.635 18 A CB -0.402 18.561 19.000 -0.061 0.000 0.810 18 A HN 0.124 nan 8.150 nan 0.000 0.445 19 R N 0.004 120.436 120.500 -0.112 0.000 2.090 19 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 19 R C 1.666 177.788 176.300 -0.296 0.000 1.110 19 R CA 1.098 57.131 56.100 -0.111 0.000 0.973 19 R CB -0.246 30.024 30.300 -0.050 0.000 0.869 19 R HN 0.475 nan 8.270 nan 0.000 0.440 20 R N 0.874 121.137 120.500 -0.395 0.000 2.339 20 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 20 R C 2.071 178.063 176.300 -0.513 0.000 1.018 20 R CA 0.833 56.464 56.100 -0.781 0.000 1.036 20 R CB -0.026 30.088 30.300 -0.310 0.000 0.899 20 R HN 0.327 nan 8.270 nan 0.000 0.473 21 S N 0.485 115.951 115.700 -0.391 0.000 2.462 21 S HA -0.178 4.292 4.470 -0.000 0.000 0.243 21 S C 1.187 175.533 174.600 -0.423 0.000 1.003 21 S CA 0.959 58.925 58.200 -0.390 0.000 0.970 21 S CB -0.258 62.655 63.200 -0.478 0.000 0.762 21 S HN 0.442 nan 8.310 nan 0.000 0.510 22 H N -0.617 118.376 119.070 -0.129 0.000 2.542 22 H HA 0.255 4.811 4.556 -0.000 0.000 0.283 22 H C 0.745 176.158 175.328 0.143 0.000 1.059 22 H CA 0.113 56.161 56.048 0.000 0.000 1.162 22 H CB -0.081 29.691 29.762 0.018 0.000 1.539 22 H HN 0.499 nan 8.280 nan 0.000 0.543 23 H N 0.791 119.901 119.070 0.066 0.000 2.535 23 H HA 0.223 4.779 4.556 -0.000 0.000 0.273 23 H C 1.165 176.511 175.328 0.030 0.000 0.983 23 H CA 0.220 56.295 56.048 0.046 0.000 1.238 23 H CB -0.027 29.752 29.762 0.027 0.000 1.412 23 H HN 0.250 nan 8.280 nan 0.000 0.562 24 A N 1.757 124.662 122.820 0.141 0.000 2.567 24 A HA 0.107 4.427 4.320 -0.000 0.000 0.240 24 A C 0.550 178.173 177.584 0.064 0.000 1.053 24 A CA -0.060 52.025 52.037 0.079 0.000 0.755 24 A CB -0.335 18.695 19.000 0.050 0.000 0.978 24 A HN 0.314 nan 8.150 nan 0.000 0.507 25 L N 1.616 122.865 121.223 0.044 0.000 2.472 25 L HA 0.300 4.640 4.340 -0.000 0.000 0.260 25 L C 0.674 177.561 176.870 0.028 0.000 1.209 25 L CA -0.117 54.742 54.840 0.031 0.000 0.817 25 L CB 0.422 42.493 42.059 0.020 0.000 1.106 25 L HN 0.663 nan 8.230 nan 0.000 0.479 26 T N 0.992 115.560 114.554 0.024 0.000 2.791 26 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 26 T C -2.201 172.509 174.700 0.017 0.000 0.999 26 T CA -1.027 61.086 62.100 0.022 0.000 0.952 26 T CB 1.323 70.204 68.868 0.022 0.000 0.938 26 T HN 0.356 nan 8.240 nan 0.000 0.444 27 P HA 0.109 nan 4.420 nan 0.000 0.263 27 P C -2.236 175.072 177.300 0.014 0.000 1.175 27 P CA -0.868 62.240 63.100 0.013 0.000 0.761 27 P CB -0.151 31.556 31.700 0.012 0.000 0.794 28 P HA -0.016 nan 4.420 nan 0.000 0.265 28 P C -0.270 177.040 177.300 0.015 0.000 1.193 28 P CA 0.026 63.135 63.100 0.014 0.000 0.765 28 P CB 0.304 32.011 31.700 0.012 0.000 0.823 29 T N 2.450 117.016 114.554 0.020 0.000 2.794 29 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 29 T C -0.082 174.630 174.700 0.021 0.000 0.949 29 T CA -0.504 61.609 62.100 0.022 0.000 1.101 29 T CB -0.077 68.808 68.868 0.029 0.000 0.905 29 T HN 0.268 nan 8.240 nan 0.000 0.516 30 L N 3.606 124.837 121.223 0.014 0.000 2.350 30 L HA 0.871 5.211 4.340 -0.000 0.000 0.260 30 L C -0.520 176.349 176.870 -0.001 0.000 1.015 30 L CA -1.524 53.319 54.840 0.006 0.000 0.821 30 L CB 2.463 44.523 42.059 0.002 0.000 1.370 30 L HN 0.745 nan 8.230 nan 0.000 0.416 31 V N -1.152 118.754 119.914 -0.013 0.000 3.012 31 V HA 0.672 4.791 4.120 -0.000 0.000 0.307 31 V C -2.791 173.282 176.094 -0.035 0.000 1.166 31 V CA -1.926 60.360 62.300 -0.024 0.000 0.974 31 V CB 1.932 33.733 31.823 -0.036 0.000 1.040 31 V HN 0.562 nan 8.190 nan 0.000 0.428 32 P HA 0.161 nan 4.420 nan 0.000 0.272 32 P C -0.415 176.851 177.300 -0.056 0.000 1.223 32 P CA -0.008 63.070 63.100 -0.037 0.000 0.784 32 P CB 1.244 32.927 31.700 -0.028 0.000 0.923 33 C N 5.308 124.574 119.300 -0.056 0.000 2.200 33 C HA 0.388 4.847 4.460 -0.000 0.000 0.328 33 C C -2.043 172.913 174.990 -0.058 0.000 1.148 33 C CA -2.500 56.472 59.018 -0.076 0.000 1.624 33 C CB -0.610 27.087 27.740 -0.072 0.000 2.167 33 C HN 0.442 nan 8.230 nan 0.000 0.484 34 P HA 0.058 nan 4.420 nan 0.000 0.267 34 P C -0.206 177.084 177.300 -0.017 0.000 1.200 34 P CA 1.247 64.329 63.100 -0.030 0.000 0.772 34 P CB 0.368 32.055 31.700 -0.023 0.000 0.855 35 E N -0.893 119.305 120.200 -0.003 0.000 2.302 35 E HA -0.197 4.153 4.350 -0.000 0.000 0.186 35 E C -0.370 176.226 176.600 -0.007 0.000 1.444 35 E CA 0.831 57.236 56.400 0.007 0.000 0.671 35 E CB -1.730 27.990 29.700 0.033 0.000 1.122 35 E HN 0.842 nan 8.360 nan 0.000 0.366 36 c N 1.424 120.017 118.600 -0.010 0.000 2.952 36 c HA 0.066 4.636 4.570 -0.000 0.000 0.395 36 c C -0.489 173.591 174.090 -0.017 0.000 0.922 36 c CA -0.291 56.029 56.329 -0.014 0.000 1.244 36 c CB -0.563 41.934 42.510 -0.022 0.000 1.683 36 c HN 0.610 nan 8.230 nan 0.000 0.553 37 K N 4.304 124.697 120.400 -0.012 0.000 2.167 37 K HA 0.658 4.977 4.320 -0.000 0.000 0.275 37 K C -0.014 176.578 176.600 -0.014 0.000 1.103 37 K CA 0.738 57.017 56.287 -0.012 0.000 0.963 37 K CB 0.577 33.072 32.500 -0.008 0.000 1.243 37 K HN 1.795 nan 8.250 nan 0.000 0.407 38 A N 3.752 126.560 122.820 -0.019 0.000 2.605 38 A HA 0.542 4.862 4.320 -0.000 0.000 0.294 38 A C -1.335 176.235 177.584 -0.023 0.000 1.062 38 A CA -1.096 50.930 52.037 -0.019 0.000 0.682 38 A CB 1.355 20.343 19.000 -0.020 0.000 1.278 38 A HN 0.489 nan 8.150 nan 0.000 0.410 39 M N 2.292 121.881 119.600 -0.017 0.000 2.088 39 M HA 0.395 4.875 4.480 -0.000 0.000 0.346 39 M C -0.253 176.037 176.300 -0.016 0.000 1.111 39 M CA -0.055 55.235 55.300 -0.017 0.000 1.017 39 M CB 0.532 33.126 32.600 -0.010 0.000 1.568 39 M HN 0.763 nan 8.290 nan 0.000 0.445 40 K N 3.899 124.286 120.400 -0.022 0.000 2.502 40 K HA 0.736 5.056 4.320 -0.000 0.000 0.257 40 K C -3.107 173.486 176.600 -0.012 0.000 0.938 40 K CA -1.700 54.577 56.287 -0.017 0.000 0.819 40 K CB 2.456 34.940 32.500 -0.026 0.000 1.333 40 K HN 0.236 nan 8.250 nan 0.000 0.434 41 P HA 0.032 nan 4.420 nan 0.000 0.265 41 P C -2.275 175.039 177.300 0.024 0.000 1.193 41 P CA -0.651 62.463 63.100 0.023 0.000 0.765 41 P CB 0.006 31.727 31.700 0.035 0.000 0.823 42 P HA -0.105 nan 4.420 nan 0.000 0.270 42 P C 0.376 177.726 177.300 0.083 0.000 1.227 42 P CA 0.602 63.694 63.100 -0.014 0.000 0.788 42 P CB -0.038 31.689 31.700 0.046 0.000 0.926 43 H N -3.102 115.981 119.070 0.021 0.000 2.921 43 H HA -0.131 4.425 4.556 -0.000 0.000 0.281 43 H C 0.830 176.210 175.328 0.085 0.000 1.165 43 H CA 1.315 57.401 56.048 0.063 0.000 1.151 43 H CB -2.346 27.447 29.762 0.051 0.000 1.311 43 H HN 0.663 nan 8.280 nan 0.000 0.361 44 T N -4.155 110.472 114.554 0.122 0.000 2.735 44 T HA 0.657 5.007 4.350 -0.000 0.000 0.262 44 T C 1.394 176.196 174.700 0.170 0.000 0.955 44 T CA -0.066 62.109 62.100 0.124 0.000 1.022 44 T CB 1.815 70.726 68.868 0.072 0.000 1.455 44 T HN -0.083 nan 8.240 nan 0.000 0.583 45 V N -1.238 118.761 119.914 0.142 0.000 3.054 45 V HA 0.279 4.399 4.120 -0.000 0.000 0.227 45 V C 1.234 177.368 176.094 0.067 0.000 1.252 45 V CA 0.270 62.687 62.300 0.194 0.000 1.279 45 V CB -0.077 31.842 31.823 0.160 0.000 1.118 45 V HN 1.341 nan 8.190 nan 0.000 0.504 46 C N 2.772 122.098 119.300 0.043 0.000 0.369 46 C HA -0.081 4.379 4.460 -0.000 0.000 0.053 46 C C -2.304 172.691 174.990 0.008 0.000 0.233 46 C CA -0.728 58.300 59.018 0.016 0.000 1.095 46 C CB -0.587 27.154 27.740 0.001 0.000 3.137 46 C HN 0.522 nan 8.230 nan 0.000 1.076 47 P HA 0.226 nan 4.420 nan 0.000 0.256 47 P C 0.073 177.372 177.300 -0.002 0.000 1.688 47 P CA 1.107 64.209 63.100 0.002 0.000 1.162 47 P CB 0.264 31.966 31.700 0.002 0.000 1.870 48 E N 0.752 120.949 120.200 -0.005 0.000 2.594 48 E HA 0.103 4.453 4.350 -0.000 0.000 0.173 48 E C 0.538 177.132 176.600 -0.011 0.000 0.905 48 E CA 0.114 56.509 56.400 -0.009 0.000 1.344 48 E CB -0.369 29.324 29.700 -0.013 0.000 1.156 48 E HN 0.582 nan 8.360 nan 0.000 0.578 49 c N -2.740 115.855 118.600 -0.009 0.000 2.910 49 c HA 0.595 5.165 4.570 -0.000 0.000 0.275 49 c C 1.265 175.354 174.090 -0.003 0.000 3.701 49 c CA 0.013 56.336 56.329 -0.009 0.000 1.124 49 c CB 0.300 42.796 42.510 -0.023 0.000 3.770 49 c HN 0.419 nan 8.230 nan 0.000 0.360 50 G N -1.382 107.416 108.800 -0.004 0.000 3.206 50 G HA2 0.473 4.433 3.960 -0.000 0.000 0.111 50 G HA3 0.473 4.433 3.960 -0.000 0.000 0.111 50 G C -0.261 174.697 174.900 0.096 0.000 1.043 50 G CA 1.289 46.413 45.100 0.040 0.000 1.273 50 G HN 1.079 nan 8.290 nan 0.000 0.502 51 Y N -1.450 118.647 120.300 -0.339 0.000 2.243 51 Y HA 0.427 4.977 4.550 -0.000 0.000 0.077 51 Y C -0.567 174.852 175.900 -0.801 0.000 1.001 51 Y CA 0.543 58.174 58.100 -0.782 0.000 1.760 51 Y CB 0.622 38.444 38.460 -1.064 0.000 1.074 51 Y HN 0.965 nan 8.280 nan 0.000 0.180 52 Y N -3.849 116.588 120.300 0.228 0.000 3.118 52 Y HA 0.443 4.993 4.550 -0.000 0.000 0.420 52 Y C 0.465 176.416 175.900 0.086 0.000 1.206 52 Y CA -2.014 56.154 58.100 0.113 0.000 1.170 52 Y CB -0.638 37.882 38.460 0.101 0.000 2.056 52 Y HN 0.690 nan 8.280 nan 0.000 0.432 53 A N 0.051 123.089 122.820 0.363 0.000 2.482 53 A HA 0.236 4.556 4.320 -0.000 0.000 0.311 53 A C 0.651 178.245 177.584 0.018 0.000 1.460 53 A CA 2.223 54.386 52.037 0.210 0.000 0.944 53 A CB -2.017 17.157 19.000 0.290 0.000 0.969 53 A HN 2.378 nan 8.150 nan 0.000 0.399 54 G N -2.203 106.548 108.800 -0.082 0.000 2.623 54 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 54 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 54 G C -0.639 174.182 174.900 -0.133 0.000 1.437 54 G CA -0.255 44.729 45.100 -0.193 0.000 0.798 54 G HN 0.686 nan 8.290 nan 0.000 0.488 55 R N 0.591 121.012 120.500 -0.131 0.000 2.738 55 R HA 0.680 5.020 4.340 -0.000 0.000 0.275 55 R C 0.037 176.299 176.300 -0.063 0.000 1.121 55 R CA -0.141 55.912 56.100 -0.078 0.000 1.207 55 R CB 0.122 30.381 30.300 -0.068 0.000 1.141 55 R HN 0.850 nan 8.270 nan 0.000 0.571 56 K N 0.055 120.435 120.400 -0.034 0.000 2.880 56 K HA 0.081 4.401 4.320 -0.000 0.000 0.302 56 K C 0.289 176.883 176.600 -0.010 0.000 1.135 56 K CA -0.161 56.117 56.287 -0.016 0.000 0.917 56 K CB -0.490 32.005 32.500 -0.009 0.000 1.387 56 K HN 0.444 nan 8.250 nan 0.000 0.380 57 V N -0.291 119.620 119.914 -0.005 0.000 2.315 57 V HA -0.270 3.850 4.120 -0.000 0.000 0.177 57 V C 0.429 176.521 176.094 -0.004 0.000 0.821 57 V CA 1.080 63.378 62.300 -0.004 0.000 0.984 57 V CB -1.074 30.748 31.823 -0.001 0.000 0.677 57 V HN 0.622 nan 8.190 nan 0.000 0.539 58 L N 1.723 122.945 121.223 -0.002 0.000 2.341 58 L HA 0.816 5.156 4.340 -0.000 0.000 0.267 58 L C -0.406 176.464 176.870 0.000 0.000 1.009 58 L CA -0.019 54.820 54.840 -0.001 0.000 0.819 58 L CB 1.573 43.632 42.059 -0.001 0.000 1.323 58 L HN 1.040 nan 8.230 nan 0.000 0.425 59 E N 0.984 121.185 120.200 0.002 0.000 2.935 59 E HA 0.694 5.044 4.350 -0.000 0.000 0.321 59 E C -1.669 174.934 176.600 0.005 0.000 1.070 59 E CA -0.700 55.702 56.400 0.004 0.000 0.882 59 E CB 1.535 31.238 29.700 0.005 0.000 1.224 59 E HN 0.279 nan 8.360 nan 0.000 0.445 60 V N 0.000 119.917 119.914 0.006 0.000 0.000 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 60 V CA 0.000 62.304 62.300 0.007 0.000 0.000 60 V CB 0.000 31.826 31.823 0.005 0.000 0.000 60 V HN 0.000 nan 8.190 nan 0.000 0.000