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 2vhm_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 K N -1.545 118.852 120.400 -0.005 0.000 7.055 2 K HA -0.019 4.301 4.320 -0.000 0.000 0.623 2 K C -0.005 176.591 176.600 -0.008 0.000 2.571 2 K CA 1.047 57.329 56.287 -0.007 0.000 1.982 2 K CB -0.853 31.642 32.500 -0.009 0.000 2.344 2 K HN 1.799 nan 8.250 nan 0.000 0.202 3 T N 0.705 115.253 114.554 -0.009 0.000 3.345 3 T HA 0.196 4.546 4.350 -0.000 0.000 0.273 3 T C 0.286 174.978 174.700 -0.012 0.000 0.853 3 T CA -0.081 62.013 62.100 -0.009 0.000 0.812 3 T CB 0.171 69.035 68.868 -0.005 0.000 1.246 3 T HN 0.395 nan 8.240 nan 0.000 0.737 4 I N 2.589 123.151 120.570 -0.013 0.000 2.882 4 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 4 I C 0.214 176.317 176.117 -0.023 0.000 1.139 4 I CA -0.276 61.015 61.300 -0.016 0.000 1.379 4 I CB 0.405 38.396 38.000 -0.015 0.000 1.410 4 I HN 0.295 nan 8.210 nan 0.000 0.594 5 K N 3.945 124.327 120.400 -0.029 0.000 3.619 5 K HA -0.149 4.171 4.320 -0.000 0.000 0.275 5 K C -0.737 175.837 176.600 -0.043 0.000 0.993 5 K CA 0.201 56.465 56.287 -0.039 0.000 0.787 5 K CB -1.218 31.261 32.500 -0.035 0.000 1.431 5 K HN 0.496 nan 8.250 nan 0.000 0.451 6 I N -0.436 120.107 120.570 -0.045 0.000 2.404 6 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 6 I C 0.633 176.720 176.117 -0.051 0.000 0.992 6 I CA -0.122 61.153 61.300 -0.043 0.000 1.149 6 I CB 1.463 39.445 38.000 -0.029 0.000 1.315 6 I HN 0.298 nan 8.210 nan 0.000 0.446 7 T N 3.652 118.174 114.554 -0.054 0.000 2.902 7 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 7 T C -0.050 174.628 174.700 -0.037 0.000 1.048 7 T CA -0.532 61.537 62.100 -0.051 0.000 0.941 7 T CB 1.043 69.876 68.868 -0.059 0.000 1.432 7 T HN 0.775 nan 8.240 nan 0.000 0.586 8 Q N 0.604 120.387 119.800 -0.029 0.000 3.021 8 Q HA 0.318 4.658 4.340 -0.000 0.000 0.234 8 Q C 0.256 176.227 176.000 -0.048 0.000 0.930 8 Q CA -0.240 55.548 55.803 -0.026 0.000 0.714 8 Q CB 0.489 29.240 28.738 0.021 0.000 1.325 8 Q HN 1.039 nan 8.270 nan 0.000 0.473 9 T N 1.908 116.394 114.554 -0.115 0.000 3.378 9 T HA -0.336 4.014 4.350 -0.000 0.000 0.156 9 T C -0.114 174.552 174.700 -0.057 0.000 1.584 9 T CA 2.182 64.187 62.100 -0.158 0.000 0.740 9 T CB -0.055 68.715 68.868 -0.164 0.000 0.784 9 T HN 0.739 nan 8.240 nan 0.000 0.363 10 R N 0.449 120.949 120.500 0.001 0.000 2.921 10 R HA 0.553 4.893 4.340 -0.000 0.000 0.269 10 R C -0.469 175.876 176.300 0.076 0.000 1.696 10 R CA 0.674 56.799 56.100 0.042 0.000 1.161 10 R CB 0.836 31.168 30.300 0.053 0.000 1.337 10 R HN 0.988 nan 8.270 nan 0.000 0.496 11 S N 1.399 117.133 115.700 0.057 0.000 3.211 11 S HA 0.990 5.460 4.470 -0.000 0.000 0.320 11 S C -0.195 174.431 174.600 0.043 0.000 1.225 11 S CA -0.030 58.205 58.200 0.058 0.000 1.044 11 S CB 1.160 64.401 63.200 0.068 0.000 1.410 11 S HN 1.096 nan 8.310 nan 0.000 0.640 12 A N 0.022 122.862 122.820 0.034 0.000 3.556 12 A HA 0.249 4.569 4.320 -0.000 0.000 0.054 12 A C -0.756 176.858 177.584 0.050 0.000 1.301 12 A CA -0.182 51.885 52.037 0.050 0.000 1.208 12 A CB -1.486 17.550 19.000 0.060 0.000 0.874 12 A HN 1.756 nan 8.150 nan 0.000 0.414 13 I N 0.034 120.653 120.570 0.082 0.000 2.836 13 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 13 I C 1.331 177.474 176.117 0.043 0.000 1.174 13 I CA 1.277 62.635 61.300 0.097 0.000 1.405 13 I CB -0.533 37.516 38.000 0.083 0.000 1.385 13 I HN 2.404 nan 8.210 nan 0.000 0.594 14 G N 4.125 112.950 108.800 0.042 0.000 2.163 14 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.213 14 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.213 14 G C 0.228 175.117 174.900 -0.018 0.000 0.991 14 G CA -0.487 44.622 45.100 0.015 0.000 0.653 14 G HN 0.699 nan 8.290 nan 0.000 0.518 15 R N -0.466 119.992 120.500 -0.069 0.000 2.720 15 R HA 0.724 5.064 4.340 -0.000 0.000 0.272 15 R C 0.228 176.458 176.300 -0.117 0.000 0.991 15 R CA -0.871 55.157 56.100 -0.119 0.000 1.010 15 R CB 1.094 31.273 30.300 -0.202 0.000 1.141 15 R HN 0.114 nan 8.270 nan 0.000 0.494 16 L N 2.062 123.240 121.223 -0.074 0.000 2.472 16 L HA 0.196 4.536 4.340 -0.000 0.000 0.260 16 L C -1.407 175.454 176.870 -0.016 0.000 1.209 16 L CA -1.382 53.443 54.840 -0.025 0.000 0.817 16 L CB -0.071 41.981 42.059 -0.011 0.000 1.106 16 L HN 0.395 nan 8.230 nan 0.000 0.479 17 P HA -0.141 nan 4.420 nan 0.000 0.302 17 P C 0.085 177.418 177.300 0.054 0.000 1.472 17 P CA 1.070 64.219 63.100 0.082 0.000 0.748 17 P CB -0.281 31.454 31.700 0.058 0.000 1.560 18 K N -2.307 118.102 120.400 0.014 0.000 2.374 18 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 18 K C 1.378 177.991 176.600 0.022 0.000 1.023 18 K CA -0.068 56.223 56.287 0.008 0.000 1.103 18 K CB -0.148 32.340 32.500 -0.019 0.000 0.848 18 K HN 0.328 nan 8.250 nan 0.000 0.528 19 H N 1.449 120.527 119.070 0.013 0.000 2.297 19 H HA -0.168 4.388 4.556 -0.000 0.000 0.289 19 H C 0.955 176.289 175.328 0.010 0.000 1.105 19 H CA 1.636 57.691 56.048 0.012 0.000 1.219 19 H CB 0.139 29.906 29.762 0.009 0.000 1.351 19 H HN -0.068 nan 8.280 nan 0.000 0.481 20 K N 0.227 120.715 120.400 0.147 0.000 2.914 20 K HA 0.064 4.384 4.320 -0.000 0.000 0.246 20 K C 0.496 177.128 176.600 0.054 0.000 0.949 20 K CA 0.098 56.433 56.287 0.079 0.000 1.136 20 K CB 0.235 32.768 32.500 0.054 0.000 0.976 20 K HN 0.313 nan 8.250 nan 0.000 0.473 21 A N -0.262 122.590 122.820 0.053 0.000 2.213 21 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 21 A C 1.911 179.519 177.584 0.039 0.000 2.232 21 A CA 0.507 52.565 52.037 0.035 0.000 1.017 21 A CB -0.728 18.285 19.000 0.021 0.000 1.372 21 A HN 0.359 nan 8.150 nan 0.000 0.614 22 T N 1.252 115.828 114.554 0.037 0.000 2.380 22 T HA -0.244 4.106 4.350 -0.000 0.000 0.239 22 T C 1.674 176.406 174.700 0.054 0.000 1.367 22 T CA 1.863 63.987 62.100 0.040 0.000 1.235 22 T CB -1.264 67.624 68.868 0.033 0.000 0.864 22 T HN 0.248 nan 8.240 nan 0.000 0.396 23 L N 0.482 121.751 121.223 0.078 0.000 2.450 23 L HA 0.182 4.522 4.340 -0.000 0.000 0.224 23 L C 0.407 177.303 176.870 0.044 0.000 1.149 23 L CA 0.824 55.702 54.840 0.063 0.000 0.816 23 L CB -0.805 41.307 42.059 0.087 0.000 0.932 23 L HN 0.325 nan 8.230 nan 0.000 0.449 24 L N -0.527 120.726 121.223 0.049 0.000 2.617 24 L HA 0.493 4.833 4.340 -0.000 0.000 0.259 24 L C 0.299 177.189 176.870 0.033 0.000 0.995 24 L CA -0.164 54.696 54.840 0.034 0.000 0.899 24 L CB 1.568 43.646 42.059 0.031 0.000 1.181 24 L HN -0.001 nan 8.230 nan 0.000 0.437 25 G N 1.448 110.264 108.800 0.027 0.000 3.246 25 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 25 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 25 G C 0.280 175.193 174.900 0.022 0.000 0.978 25 G CA 0.078 45.192 45.100 0.023 0.000 0.825 25 G HN 0.371 nan 8.290 nan 0.000 0.546 26 L N -0.284 120.955 121.223 0.027 0.000 2.806 26 L HA 0.566 4.906 4.340 -0.000 0.000 0.242 26 L C 1.487 178.380 176.870 0.039 0.000 1.068 26 L CA 0.458 55.315 54.840 0.029 0.000 0.923 26 L CB 0.715 42.792 42.059 0.030 0.000 1.364 26 L HN 0.952 nan 8.230 nan 0.000 0.511 27 G N 2.150 110.974 108.800 0.040 0.000 2.683 27 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.234 27 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.234 27 G C -0.802 174.129 174.900 0.051 0.000 1.135 27 G CA -0.639 44.485 45.100 0.039 0.000 0.975 27 G HN 0.011 nan 8.290 nan 0.000 0.511 28 L N 2.293 123.543 121.223 0.045 0.000 2.417 28 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 28 L C 1.073 177.941 176.870 -0.005 0.000 1.088 28 L CA -0.905 53.969 54.840 0.057 0.000 0.975 28 L CB 0.402 42.508 42.059 0.077 0.000 1.341 28 L HN 0.324 nan 8.230 nan 0.000 0.431 29 R N 3.529 123.965 120.500 -0.106 0.000 2.641 29 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 29 R C 0.386 176.617 176.300 -0.116 0.000 1.074 29 R CA -0.584 55.442 56.100 -0.123 0.000 1.133 29 R CB 0.350 30.543 30.300 -0.180 0.000 1.029 29 R HN 0.502 nan 8.270 nan 0.000 0.488 30 R N -0.190 120.278 120.500 -0.054 0.000 3.438 30 R HA -0.226 4.114 4.340 -0.000 0.000 0.624 30 R C 0.517 176.828 176.300 0.019 0.000 0.241 30 R CA 1.007 57.097 56.100 -0.016 0.000 1.919 30 R CB -1.500 28.786 30.300 -0.022 0.000 0.864 30 R HN 0.775 nan 8.270 nan 0.000 0.623 31 I N -1.876 118.715 120.570 0.035 0.000 2.822 31 I HA 0.555 4.725 4.170 -0.000 0.000 0.312 31 I C 1.383 177.537 176.117 0.062 0.000 1.011 31 I CA 0.465 61.791 61.300 0.045 0.000 1.105 31 I CB 0.668 38.687 38.000 0.032 0.000 1.291 31 I HN 1.045 nan 8.210 nan 0.000 0.474 32 G N 3.387 112.214 108.800 0.046 0.000 4.236 32 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.222 32 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.222 32 G C 0.624 175.558 174.900 0.057 0.000 1.354 32 G CA 0.761 45.882 45.100 0.034 0.000 0.966 32 G HN 1.399 nan 8.290 nan 0.000 0.624 33 H N 3.156 122.220 119.070 -0.010 0.000 3.218 33 H HA 0.223 4.779 4.556 -0.000 0.000 0.259 33 H C 0.590 175.912 175.328 -0.011 0.000 0.834 33 H CA 1.828 57.871 56.048 -0.008 0.000 1.424 33 H CB -0.291 29.469 29.762 -0.003 0.000 1.405 33 H HN 0.592 nan 8.280 nan 0.000 0.520 34 T N 3.571 117.896 114.554 -0.381 0.000 2.927 34 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 34 T C 0.105 174.594 174.700 -0.351 0.000 0.998 34 T CA -0.111 61.839 62.100 -0.250 0.000 1.019 34 T CB 1.078 69.855 68.868 -0.152 0.000 1.061 34 T HN 0.410 nan 8.240 nan 0.000 0.518 35 V N 1.513 121.342 119.914 -0.142 0.000 4.087 35 V HA 0.765 4.885 4.120 -0.000 0.000 0.307 35 V C -1.002 175.063 176.094 -0.049 0.000 1.472 35 V CA -0.811 61.437 62.300 -0.087 0.000 0.924 35 V CB 1.412 33.239 31.823 0.006 0.000 1.193 35 V HN 1.139 nan 8.190 nan 0.000 0.472 36 E N -0.548 119.640 120.200 -0.021 0.000 2.374 36 E HA 0.615 4.965 4.350 -0.000 0.000 0.281 36 E C -1.468 175.129 176.600 -0.005 0.000 1.170 36 E CA -0.952 55.439 56.400 -0.016 0.000 0.919 36 E CB 1.598 31.284 29.700 -0.024 0.000 1.218 36 E HN 0.447 nan 8.360 nan 0.000 0.425 37 R N 0.181 120.679 120.500 -0.004 0.000 3.619 37 R HA 0.244 4.584 4.340 -0.000 0.000 0.259 37 R C -0.951 175.348 176.300 -0.002 0.000 1.069 37 R CA -0.810 55.290 56.100 -0.001 0.000 0.900 37 R CB 0.190 30.492 30.300 0.004 0.000 1.600 37 R HN 0.697 nan 8.270 nan 0.000 0.410 38 E N 2.365 122.565 120.200 -0.000 0.000 2.265 38 E HA -0.007 4.343 4.350 -0.000 0.000 0.272 38 E C -0.447 176.153 176.600 -0.001 0.000 1.067 38 E CA 0.086 56.486 56.400 -0.001 0.000 0.900 38 E CB 0.333 30.034 29.700 0.001 0.000 1.017 38 E HN 0.212 nan 8.360 nan 0.000 0.431 39 D N 3.786 124.184 120.400 -0.003 0.000 2.606 39 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 39 D C -0.774 175.525 176.300 -0.002 0.000 1.140 39 D CA 0.483 54.481 54.000 -0.003 0.000 1.182 39 D CB -0.073 40.724 40.800 -0.004 0.000 1.130 39 D HN 0.275 nan 8.370 nan 0.000 0.485 40 T N 1.531 116.084 114.554 -0.001 0.000 2.888 40 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 40 T C -1.842 172.858 174.700 0.000 0.000 1.017 40 T CA -2.112 59.988 62.100 0.000 0.000 1.022 40 T CB 1.840 70.709 68.868 0.001 0.000 1.013 40 T HN -0.064 nan 8.240 nan 0.000 0.465 41 P HA -0.023 nan 4.420 nan 0.000 0.219 41 P C 1.225 178.527 177.300 0.002 0.000 1.146 41 P CA 1.076 64.177 63.100 0.001 0.000 0.808 41 P CB -0.023 31.678 31.700 0.001 0.000 0.779 42 A N 0.612 123.434 122.820 0.002 0.000 1.836 42 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 42 A C 2.159 179.746 177.584 0.004 0.000 1.214 42 A CA 1.804 53.843 52.037 0.003 0.000 0.636 42 A CB -1.774 17.229 19.000 0.004 0.000 0.847 42 A HN 0.143 nan 8.150 nan 0.000 0.451 43 I N -0.048 120.524 120.570 0.004 0.000 2.335 43 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 43 I C 2.371 178.490 176.117 0.003 0.000 1.129 43 I CA 2.037 63.339 61.300 0.004 0.000 1.402 43 I CB -0.759 37.243 38.000 0.004 0.000 1.069 43 I HN 0.519 nan 8.210 nan 0.000 0.424 44 R N 0.758 121.259 120.500 0.002 0.000 2.261 44 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 44 R C 2.124 178.426 176.300 0.003 0.000 1.141 44 R CA 1.370 57.470 56.100 0.001 0.000 1.001 44 R CB -0.471 29.829 30.300 0.000 0.000 0.866 44 R HN 0.538 nan 8.270 nan 0.000 0.468 45 G N 0.970 109.772 108.800 0.004 0.000 2.453 45 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 45 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 45 G C 1.274 176.178 174.900 0.007 0.000 1.201 45 G CA 0.848 45.951 45.100 0.006 0.000 0.784 45 G HN 0.230 nan 8.290 nan 0.000 0.545 46 M N 0.627 120.232 119.600 0.007 0.000 2.089 46 M HA -0.109 4.371 4.480 -0.000 0.000 0.257 46 M C 2.484 178.788 176.300 0.007 0.000 1.071 46 M CA 1.581 56.886 55.300 0.008 0.000 1.096 46 M CB -0.526 32.080 32.600 0.010 0.000 1.330 46 M HN 0.357 nan 8.290 nan 0.000 0.403 47 I N -1.044 119.529 120.570 0.004 0.000 2.090 47 I HA -0.309 3.861 4.170 -0.000 0.000 0.236 47 I C 2.234 178.355 176.117 0.005 0.000 1.064 47 I CA 1.432 62.733 61.300 0.001 0.000 1.324 47 I CB -1.099 36.898 38.000 -0.004 0.000 1.044 47 I HN 0.314 nan 8.210 nan 0.000 0.399 48 N N 1.288 119.992 118.700 0.006 0.000 2.182 48 N HA -0.217 4.523 4.740 -0.000 0.000 0.192 48 N C 1.604 177.123 175.510 0.016 0.000 1.007 48 N CA 1.942 54.999 53.050 0.011 0.000 0.873 48 N CB -0.138 38.354 38.487 0.009 0.000 0.998 48 N HN 0.493 nan 8.380 nan 0.000 0.436 49 A N -0.662 122.167 122.820 0.014 0.000 2.081 49 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 49 A C 1.540 179.136 177.584 0.020 0.000 1.158 49 A CA 0.978 53.025 52.037 0.016 0.000 0.724 49 A CB 0.002 19.009 19.000 0.012 0.000 0.826 49 A HN 0.206 nan 8.150 nan 0.000 0.463 50 V N -2.544 117.382 119.914 0.020 0.000 3.099 50 V HA 0.196 4.316 4.120 -0.000 0.000 0.356 50 V C 1.463 177.580 176.094 0.039 0.000 1.364 50 V CA 0.471 62.787 62.300 0.027 0.000 1.229 50 V CB -1.024 30.806 31.823 0.012 0.000 1.227 50 V HN 0.413 nan 8.190 nan 0.000 0.493 51 S N 2.257 117.984 115.700 0.045 0.000 2.380 51 S HA -0.406 4.064 4.470 -0.000 0.000 0.290 51 S C 1.623 176.262 174.600 0.065 0.000 1.080 51 S CA 2.911 61.142 58.200 0.052 0.000 1.468 51 S CB -0.788 62.454 63.200 0.069 0.000 1.303 51 S HN 0.884 nan 8.310 nan 0.000 0.457 52 F N 3.478 123.423 119.950 -0.008 0.000 2.025 52 F HA -0.202 4.325 4.527 0.000 0.000 0.297 52 F C 2.212 178.008 175.800 -0.007 0.000 1.132 52 F CA 2.512 60.508 58.000 -0.007 0.000 1.191 52 F CB -0.688 38.307 39.000 -0.009 0.000 0.963 52 F HN 0.330 nan 8.300 nan 0.000 0.481 53 M N 1.054 120.701 119.600 0.078 0.000 4.854 53 M HA -0.221 4.259 4.480 -0.000 0.000 0.317 53 M C 1.335 177.518 176.300 -0.196 0.000 1.008 53 M CA 1.105 56.382 55.300 -0.037 0.000 1.043 53 M CB -2.222 30.415 32.600 0.061 0.000 1.152 53 M HN -0.057 nan 8.290 nan 0.000 0.767 54 V N 2.248 122.104 119.914 -0.096 0.000 3.083 54 V HA -0.104 4.016 4.120 -0.000 0.000 0.303 54 V C 0.810 176.819 176.094 -0.141 0.000 1.151 54 V CA 0.658 62.902 62.300 -0.094 0.000 1.275 54 V CB 0.032 31.828 31.823 -0.046 0.000 0.950 54 V HN 0.412 nan 8.190 nan 0.000 0.506 55 K N 3.685 124.012 120.400 -0.121 0.000 2.621 55 K HA 0.286 4.606 4.320 -0.000 0.000 0.233 55 K C 0.224 176.778 176.600 -0.077 0.000 0.972 55 K CA -0.319 55.895 56.287 -0.121 0.000 0.988 55 K CB 1.809 34.217 32.500 -0.154 0.000 1.187 55 K HN 0.477 nan 8.250 nan 0.000 0.471 56 V N 1.970 121.848 119.914 -0.060 0.000 2.599 56 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 56 V C 0.310 176.379 176.094 -0.041 0.000 1.046 56 V CA 0.770 63.044 62.300 -0.044 0.000 1.065 56 V CB -0.171 31.632 31.823 -0.033 0.000 0.703 56 V HN 0.767 nan 8.190 nan 0.000 0.464 57 E N 2.224 122.399 120.200 -0.042 0.000 3.557 57 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 57 E C 0.286 176.868 176.600 -0.029 0.000 0.847 57 E CA 1.024 57.404 56.400 -0.033 0.000 0.966 57 E CB -0.203 29.477 29.700 -0.034 0.000 0.905 57 E HN 0.631 nan 8.360 nan 0.000 0.567 58 E N 0.000 120.186 120.200 -0.023 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 58 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440