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 2wrl_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.137 nan 4.420 nan 0.000 0.262 2 P C -0.676 176.621 177.300 -0.005 0.000 1.455 2 P CA 0.309 63.407 63.100 -0.004 0.000 1.217 2 P CB -0.174 31.524 31.700 -0.004 0.000 1.625 3 R N 1.838 122.334 120.500 -0.005 0.000 2.770 3 R HA 0.058 4.398 4.340 -0.000 0.000 0.275 3 R C 0.381 176.676 176.300 -0.008 0.000 0.972 3 R CA 0.304 56.400 56.100 -0.007 0.000 1.118 3 R CB -0.064 30.232 30.300 -0.007 0.000 0.993 3 R HN 0.479 nan 8.270 nan 0.000 0.447 4 L N 1.082 122.299 121.223 -0.010 0.000 2.406 4 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 4 L C -0.225 176.637 176.870 -0.013 0.000 0.980 4 L CA -0.571 54.263 54.840 -0.011 0.000 0.831 4 L CB 1.927 43.978 42.059 -0.012 0.000 1.253 4 L HN 0.510 nan 8.230 nan 0.000 0.406 5 K N 4.266 124.658 120.400 -0.013 0.000 2.206 5 K HA 0.375 4.695 4.320 -0.000 0.000 0.268 5 K C -0.702 175.887 176.600 -0.018 0.000 1.111 5 K CA -0.449 55.829 56.287 -0.015 0.000 0.955 5 K CB 0.594 33.087 32.500 -0.012 0.000 1.406 5 K HN 0.472 nan 8.250 nan 0.000 0.427 6 V N 1.187 121.087 119.914 -0.023 0.000 2.394 6 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 6 V C -0.565 175.510 176.094 -0.032 0.000 1.031 6 V CA -0.840 61.442 62.300 -0.030 0.000 0.881 6 V CB 1.200 33.002 31.823 -0.036 0.000 0.982 6 V HN 0.625 nan 8.190 nan 0.000 0.451 7 K N 4.605 124.984 120.400 -0.035 0.000 2.274 7 K HA 0.522 4.842 4.320 -0.000 0.000 0.262 7 K C -0.767 175.805 176.600 -0.047 0.000 0.961 7 K CA -0.868 55.398 56.287 -0.035 0.000 0.833 7 K CB 1.916 34.401 32.500 -0.027 0.000 1.102 7 K HN 0.943 nan 8.250 nan 0.000 0.436 8 L N 7.155 128.349 121.223 -0.050 0.000 2.515 8 L HA 0.041 4.381 4.340 -0.000 0.000 0.281 8 L C 0.846 177.684 176.870 -0.054 0.000 1.131 8 L CA -0.266 54.535 54.840 -0.064 0.000 0.905 8 L CB 0.507 42.530 42.059 -0.061 0.000 1.246 8 L HN 0.720 nan 8.230 nan 0.000 0.463 9 V N 1.749 121.628 119.914 -0.059 0.000 2.521 9 V HA 0.131 4.251 4.120 -0.000 0.000 0.239 9 V C 1.018 177.090 176.094 -0.038 0.000 1.053 9 V CA 0.190 62.466 62.300 -0.041 0.000 1.073 9 V CB -0.437 31.366 31.823 -0.032 0.000 0.746 9 V HN 0.666 nan 8.190 nan 0.000 0.476 10 K N 1.629 121.994 120.400 -0.058 0.000 2.172 10 K HA 0.411 4.731 4.320 -0.000 0.000 0.276 10 K C 0.131 176.689 176.600 -0.069 0.000 1.013 10 K CA -0.109 56.153 56.287 -0.041 0.000 0.913 10 K CB 1.445 33.930 32.500 -0.025 0.000 1.055 10 K HN 0.404 nan 8.250 nan 0.000 0.461 11 S N 3.929 119.621 115.700 -0.014 0.000 2.560 11 S HA 0.104 4.574 4.470 -0.000 0.000 0.284 11 S C -1.336 173.260 174.600 -0.007 0.000 1.327 11 S CA -1.286 56.911 58.200 -0.005 0.000 1.055 11 S CB 0.694 63.915 63.200 0.035 0.000 0.868 11 S HN 0.628 nan 8.310 nan 0.000 0.506 12 P HA 0.088 nan 4.420 nan 0.000 0.227 12 P C 0.351 177.765 177.300 0.189 0.000 1.161 12 P CA 0.261 63.357 63.100 -0.006 0.000 0.788 12 P CB -0.138 31.538 31.700 -0.042 0.000 0.822 13 I N 0.783 121.433 120.570 0.133 0.000 3.045 13 I HA -0.097 4.073 4.170 -0.000 0.000 0.306 13 I C 1.750 177.972 176.117 0.175 0.000 1.232 13 I CA 1.674 63.049 61.300 0.124 0.000 1.415 13 I CB -0.679 37.368 38.000 0.078 0.000 1.364 13 I HN 0.260 nan 8.210 nan 0.000 0.538 14 G N 4.744 113.627 108.800 0.138 0.000 2.953 14 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.201 14 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.201 14 G C 0.059 174.993 174.900 0.057 0.000 1.501 14 G CA -0.651 44.486 45.100 0.062 0.000 1.094 14 G HN 0.439 nan 8.290 nan 0.000 0.555 15 Y N 3.057 123.380 120.300 0.038 0.000 2.709 15 Y HA 0.379 4.929 4.550 -0.000 0.000 0.348 15 Y C -1.524 174.398 175.900 0.037 0.000 1.267 15 Y CA -0.475 57.656 58.100 0.051 0.000 1.486 15 Y CB -0.421 38.097 38.460 0.098 0.000 1.356 15 Y HN 0.162 nan 8.280 nan 0.000 0.639 16 P HA 0.002 nan 4.420 nan 0.000 0.269 16 P C 0.228 177.587 177.300 0.099 0.000 1.209 16 P CA -0.231 62.932 63.100 0.104 0.000 0.776 16 P CB 0.752 32.502 31.700 0.083 0.000 0.876 17 K N 2.449 122.887 120.400 0.064 0.000 2.113 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 17 K C 1.414 178.041 176.600 0.046 0.000 1.047 17 K CA 1.824 58.141 56.287 0.049 0.000 0.928 17 K CB -1.135 31.385 32.500 0.034 0.000 0.716 17 K HN 0.641 nan 8.250 nan 0.000 0.446 18 D N 0.724 121.152 120.400 0.048 0.000 2.158 18 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 18 D C 1.585 177.912 176.300 0.044 0.000 0.995 18 D CA 1.419 55.444 54.000 0.042 0.000 0.846 18 D CB -0.335 40.492 40.800 0.045 0.000 0.941 18 D HN 0.386 nan 8.370 nan 0.000 0.456 19 Q N 0.460 120.299 119.800 0.066 0.000 2.033 19 Q HA -0.023 4.317 4.340 -0.000 0.000 0.196 19 Q C 2.349 178.356 176.000 0.012 0.000 0.970 19 Q CA 0.915 56.748 55.803 0.051 0.000 0.828 19 Q CB -0.058 28.742 28.738 0.105 0.000 0.895 19 Q HN 0.308 nan 8.270 nan 0.000 0.440 20 K N 0.873 121.289 120.400 0.026 0.000 2.160 20 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 20 K C 1.972 178.572 176.600 0.000 0.000 1.047 20 K CA 1.219 57.510 56.287 0.007 0.000 0.930 20 K CB -0.187 32.328 32.500 0.024 0.000 0.720 20 K HN 0.138 nan 8.250 nan 0.000 0.450 21 A N 1.173 123.999 122.820 0.009 0.000 2.119 21 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 21 A C 2.243 179.826 177.584 -0.002 0.000 1.153 21 A CA 1.409 53.449 52.037 0.005 0.000 0.692 21 A CB -0.380 18.627 19.000 0.011 0.000 0.799 21 A HN 0.321 nan 8.150 nan 0.000 0.458 22 A N 0.015 122.831 122.820 -0.007 0.000 1.855 22 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 22 A C 2.063 179.629 177.584 -0.029 0.000 1.195 22 A CA 1.107 53.134 52.037 -0.016 0.000 0.610 22 A CB -0.589 18.399 19.000 -0.019 0.000 0.837 22 A HN 0.414 nan 8.150 nan 0.000 0.444 23 L N -0.173 121.025 121.223 -0.041 0.000 2.013 23 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 23 L C 2.653 179.504 176.870 -0.032 0.000 1.073 23 L CA 2.156 56.967 54.840 -0.049 0.000 0.753 23 L CB -0.513 41.511 42.059 -0.059 0.000 0.890 23 L HN 0.503 nan 8.230 nan 0.000 0.432 24 K N 0.405 120.792 120.400 -0.022 0.000 2.209 24 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 24 K C 2.032 178.624 176.600 -0.014 0.000 1.048 24 K CA 1.234 57.512 56.287 -0.015 0.000 0.940 24 K CB -0.023 32.471 32.500 -0.009 0.000 0.729 24 K HN 0.298 nan 8.250 nan 0.000 0.451 25 A N 0.822 123.633 122.820 -0.014 0.000 2.014 25 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 25 A C 1.944 179.519 177.584 -0.015 0.000 1.163 25 A CA 0.862 52.892 52.037 -0.012 0.000 0.652 25 A CB -0.254 18.740 19.000 -0.011 0.000 0.808 25 A HN 0.300 nan 8.150 nan 0.000 0.449 26 L N -1.868 119.342 121.223 -0.021 0.000 2.209 26 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 26 L C 1.747 178.604 176.870 -0.021 0.000 1.094 26 L CA 0.767 55.593 54.840 -0.023 0.000 0.790 26 L CB -0.225 41.815 42.059 -0.032 0.000 0.932 26 L HN 0.554 nan 8.230 nan 0.000 0.447 27 G N 0.547 109.334 108.800 -0.021 0.000 2.131 27 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 27 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 27 G C 0.192 175.080 174.900 -0.021 0.000 1.000 27 G CA -0.337 44.752 45.100 -0.018 0.000 0.680 27 G HN 0.199 nan 8.290 nan 0.000 0.514 28 L N 0.675 121.882 121.223 -0.027 0.000 2.466 28 L HA 0.433 4.773 4.340 -0.000 0.000 0.248 28 L C 1.841 178.694 176.870 -0.029 0.000 1.240 28 L CA -0.750 54.072 54.840 -0.030 0.000 1.180 28 L CB -0.165 41.869 42.059 -0.041 0.000 1.413 28 L HN 0.136 nan 8.230 nan 0.000 0.406 29 R N 1.100 121.587 120.500 -0.021 0.000 2.147 29 R HA 0.085 4.425 4.340 -0.000 0.000 0.209 29 R C 0.533 176.822 176.300 -0.018 0.000 1.129 29 R CA 0.368 56.458 56.100 -0.017 0.000 0.914 29 R CB -0.047 30.246 30.300 -0.012 0.000 0.771 29 R HN 0.478 nan 8.270 nan 0.000 0.474 30 R N 1.871 122.363 120.500 -0.014 0.000 2.587 30 R HA -0.082 4.258 4.340 -0.000 0.000 0.268 30 R C 0.106 176.396 176.300 -0.017 0.000 0.978 30 R CA 0.017 56.109 56.100 -0.013 0.000 1.097 30 R CB 0.017 30.310 30.300 -0.010 0.000 0.917 30 R HN 0.269 nan 8.270 nan 0.000 0.414 31 L N 3.746 124.959 121.223 -0.016 0.000 2.331 31 L HA 0.008 4.348 4.340 -0.000 0.000 0.278 31 L C 0.191 177.050 176.870 -0.017 0.000 1.106 31 L CA 0.735 55.563 54.840 -0.020 0.000 0.824 31 L CB 0.839 42.889 42.059 -0.015 0.000 1.142 31 L HN 0.807 nan 8.230 nan 0.000 0.443 32 Q N 1.649 121.436 119.800 -0.022 0.000 2.411 32 Q HA -0.180 4.160 4.340 -0.000 0.000 0.176 32 Q C 0.113 176.102 176.000 -0.019 0.000 0.587 32 Q CA 0.806 56.598 55.803 -0.019 0.000 1.335 32 Q CB -0.907 27.824 28.738 -0.013 0.000 1.086 32 Q HN 0.897 nan 8.270 nan 0.000 1.017 33 Q N 1.536 121.323 119.800 -0.021 0.000 2.286 33 Q HA 0.181 4.521 4.340 -0.000 0.000 0.267 33 Q C -0.372 175.615 176.000 -0.022 0.000 1.028 33 Q CA 0.492 56.283 55.803 -0.020 0.000 0.901 33 Q CB 0.562 29.288 28.738 -0.020 0.000 1.183 33 Q HN 0.112 nan 8.270 nan 0.000 0.392 34 E N 3.282 123.471 120.200 -0.018 0.000 2.318 34 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 34 E C -0.603 175.986 176.600 -0.018 0.000 1.069 34 E CA -0.536 55.853 56.400 -0.019 0.000 0.893 34 E CB 1.321 31.012 29.700 -0.015 0.000 1.076 34 E HN 0.415 nan 8.360 nan 0.000 0.414 35 R N 1.012 121.500 120.500 -0.019 0.000 2.808 35 R HA 0.160 4.500 4.340 -0.000 0.000 0.254 35 R C -1.737 174.553 176.300 -0.017 0.000 1.145 35 R CA -0.377 55.712 56.100 -0.017 0.000 1.066 35 R CB 1.108 31.397 30.300 -0.019 0.000 1.268 35 R HN 0.424 nan 8.270 nan 0.000 0.447 36 V N 3.014 122.920 119.914 -0.014 0.000 2.472 36 V HA 0.722 4.841 4.120 -0.000 0.000 0.290 36 V C -0.155 175.932 176.094 -0.012 0.000 1.037 36 V CA -0.541 61.752 62.300 -0.012 0.000 0.908 36 V CB 1.473 33.290 31.823 -0.010 0.000 0.985 36 V HN 0.685 nan 8.190 nan 0.000 0.454 37 L N 1.044 122.259 121.223 -0.012 0.000 2.311 37 L HA 0.690 5.030 4.340 -0.000 0.000 0.245 37 L C 0.393 177.257 176.870 -0.009 0.000 1.181 37 L CA -0.908 53.925 54.840 -0.011 0.000 1.167 37 L CB 1.324 43.375 42.059 -0.013 0.000 1.646 37 L HN 0.565 nan 8.230 nan 0.000 0.491 38 E N 0.403 120.598 120.200 -0.009 0.000 4.616 38 E HA 0.098 4.448 4.350 -0.000 0.000 0.487 38 E C -0.958 175.638 176.600 -0.007 0.000 1.290 38 E CA 0.386 56.782 56.400 -0.007 0.000 3.081 38 E CB 0.251 29.947 29.700 -0.006 0.000 1.792 38 E HN 0.548 nan 8.360 nan 0.000 0.672 39 D N -0.420 119.976 120.400 -0.006 0.000 3.784 39 D HA 0.107 4.747 4.640 -0.000 0.000 0.261 39 D C -1.278 175.019 176.300 -0.004 0.000 1.391 39 D CA 0.036 54.032 54.000 -0.006 0.000 0.797 39 D CB -0.374 40.422 40.800 -0.005 0.000 1.391 39 D HN 0.340 nan 8.370 nan 0.000 0.734 40 T N -2.808 111.744 114.554 -0.004 0.000 2.910 40 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 40 T C -1.740 172.959 174.700 -0.003 0.000 0.989 40 T CA -1.578 60.520 62.100 -0.003 0.000 0.968 40 T CB 1.682 70.548 68.868 -0.003 0.000 1.135 40 T HN -0.240 nan 8.240 nan 0.000 0.562 41 P HA 0.129 nan 4.420 nan 0.000 0.221 41 P C 1.376 178.675 177.300 -0.001 0.000 1.150 41 P CA 1.007 64.106 63.100 -0.001 0.000 0.800 41 P CB -0.214 31.486 31.700 0.000 0.000 0.787 42 A N -0.010 122.809 122.820 -0.001 0.000 1.854 42 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 42 A C 2.009 179.591 177.584 -0.004 0.000 1.192 42 A CA 1.223 53.259 52.037 -0.002 0.000 0.611 42 A CB -1.450 17.549 19.000 -0.002 0.000 0.832 42 A HN -0.012 nan 8.150 nan 0.000 0.442 43 I N 0.033 120.600 120.570 -0.005 0.000 2.335 43 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 43 I C 2.469 178.580 176.117 -0.009 0.000 1.129 43 I CA 1.442 62.737 61.300 -0.008 0.000 1.402 43 I CB -1.413 36.582 38.000 -0.008 0.000 1.069 43 I HN 0.357 nan 8.210 nan 0.000 0.424 44 R N 0.779 121.275 120.500 -0.007 0.000 2.073 44 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 44 R C 2.483 178.779 176.300 -0.006 0.000 1.120 44 R CA 1.153 57.249 56.100 -0.007 0.000 0.967 44 R CB -0.782 29.516 30.300 -0.004 0.000 0.862 44 R HN 0.443 nan 8.270 nan 0.000 0.436 45 G N 2.023 110.822 108.800 -0.002 0.000 2.808 45 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.225 45 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.225 45 G C 1.056 175.956 174.900 -0.000 0.000 1.210 45 G CA 1.942 47.042 45.100 0.001 0.000 0.777 45 G HN 0.316 nan 8.290 nan 0.000 0.640 46 N N 0.377 119.073 118.700 -0.007 0.000 2.043 46 N HA -0.102 4.638 4.740 -0.000 0.000 0.193 46 N C 2.289 177.784 175.510 -0.026 0.000 1.037 46 N CA 1.612 54.654 53.050 -0.014 0.000 0.851 46 N CB -0.883 37.592 38.487 -0.020 0.000 1.027 46 N HN 0.231 nan 8.380 nan 0.000 0.422 47 V N 1.818 121.715 119.914 -0.029 0.000 2.357 47 V HA -0.279 3.841 4.120 -0.000 0.000 0.257 47 V C 2.063 178.138 176.094 -0.033 0.000 1.082 47 V CA 1.840 64.117 62.300 -0.039 0.000 1.078 47 V CB -0.637 31.168 31.823 -0.029 0.000 0.663 47 V HN 0.375 nan 8.190 nan 0.000 0.455 48 E N 0.601 120.795 120.200 -0.010 0.000 2.028 48 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 48 E C 2.163 178.780 176.600 0.029 0.000 0.988 48 E CA 1.288 57.694 56.400 0.010 0.000 0.799 48 E CB -0.431 29.279 29.700 0.018 0.000 0.755 48 E HN 0.625 nan 8.360 nan 0.000 0.447 49 K N 1.232 121.648 120.400 0.027 0.000 2.160 49 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 49 K C 1.868 178.500 176.600 0.053 0.000 1.047 49 K CA 1.681 58.007 56.287 0.064 0.000 0.930 49 K CB 0.100 32.624 32.500 0.040 0.000 0.720 49 K HN 0.160 nan 8.250 nan 0.000 0.450 50 V N -3.416 116.430 119.914 -0.114 0.000 3.376 50 V HA 0.352 4.472 4.120 -0.000 0.000 0.313 50 V C 1.597 177.408 176.094 -0.472 0.000 1.393 50 V CA 0.461 62.518 62.300 -0.406 0.000 1.125 50 V CB -0.007 31.642 31.823 -0.290 0.000 1.037 50 V HN 0.202 nan 8.190 nan 0.000 0.440 51 A N 2.336 125.045 122.820 -0.185 0.000 1.929 51 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 51 A C 1.941 179.465 177.584 -0.099 0.000 1.211 51 A CA 2.843 54.835 52.037 -0.075 0.000 0.657 51 A CB -1.295 17.736 19.000 0.052 0.000 0.827 51 A HN 1.071 nan 8.150 nan 0.000 0.462 52 H N -2.024 117.028 119.070 -0.030 0.000 2.563 52 H HA 0.404 4.960 4.556 -0.000 0.000 0.272 52 H C 1.046 176.326 175.328 -0.080 0.000 1.005 52 H CA 0.872 56.908 56.048 -0.020 0.000 1.171 52 H CB -0.246 29.541 29.762 0.041 0.000 1.351 52 H HN 0.422 nan 8.280 nan 0.000 0.602 53 L N -0.068 120.907 121.223 -0.412 0.000 3.039 53 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 53 L C -0.519 176.229 176.870 -0.203 0.000 1.169 53 L CA -0.180 54.459 54.840 -0.335 0.000 0.986 53 L CB 1.177 42.933 42.059 -0.505 0.000 1.377 53 L HN 0.102 nan 8.230 nan 0.000 0.575 54 V N -0.133 119.678 119.914 -0.171 0.000 2.914 54 V HA 0.421 4.541 4.120 -0.000 0.000 0.314 54 V C -0.452 175.601 176.094 -0.068 0.000 1.084 54 V CA -0.689 61.546 62.300 -0.108 0.000 0.963 54 V CB 2.698 34.457 31.823 -0.107 0.000 1.025 54 V HN 0.104 nan 8.190 nan 0.000 0.432 55 R N 1.413 121.884 120.500 -0.048 0.000 2.275 55 R HA 0.660 5.000 4.340 -0.000 0.000 0.326 55 R C -0.785 175.498 176.300 -0.028 0.000 0.973 55 R CA -0.244 55.837 56.100 -0.030 0.000 0.854 55 R CB 1.559 31.846 30.300 -0.023 0.000 1.156 55 R HN 0.625 nan 8.270 nan 0.000 0.487 56 V N 1.902 121.801 119.914 -0.024 0.000 3.336 56 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 56 V C 0.285 176.370 176.094 -0.015 0.000 1.073 56 V CA -0.390 61.898 62.300 -0.021 0.000 1.074 56 V CB 1.490 33.301 31.823 -0.019 0.000 1.161 56 V HN 0.764 nan 8.190 nan 0.000 0.460 57 E N -0.476 119.717 120.200 -0.013 0.000 2.393 57 E HA 0.421 4.771 4.350 -0.000 0.000 0.282 57 E C -2.311 174.283 176.600 -0.009 0.000 1.096 57 E CA -0.552 55.842 56.400 -0.010 0.000 0.866 57 E CB 2.213 31.907 29.700 -0.010 0.000 1.232 57 E HN 0.358 nan 8.360 nan 0.000 0.431 58 V N 2.343 122.253 119.914 -0.007 0.000 2.435 58 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 58 V C -0.050 176.041 176.094 -0.006 0.000 1.030 58 V CA -0.463 61.833 62.300 -0.006 0.000 0.881 58 V CB 1.232 33.052 31.823 -0.005 0.000 0.983 58 V HN 0.506 nan 8.190 nan 0.000 0.445 59 V N 2.538 122.448 119.914 -0.006 0.000 3.156 59 V HA 1.086 5.206 4.120 -0.000 0.000 0.310 59 V C 0.028 176.119 176.094 -0.005 0.000 1.234 59 V CA 0.147 62.444 62.300 -0.005 0.000 1.065 59 V CB 2.053 33.873 31.823 -0.006 0.000 1.088 59 V HN 1.164 nan 8.190 nan 0.000 0.451 60 E N 0.000 120.197 120.200 -0.004 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440