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 3kiw_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.058 nan 4.420 nan 0.000 0.237 2 P C -0.817 176.479 177.300 -0.006 0.000 1.701 2 P CA 0.222 63.319 63.100 -0.005 0.000 0.955 2 P CB -0.603 31.094 31.700 -0.004 0.000 1.937 3 R N 0.697 121.194 120.500 -0.006 0.000 2.442 3 R HA -0.062 4.278 4.340 -0.000 0.000 0.274 3 R C 0.464 176.759 176.300 -0.009 0.000 0.944 3 R CA 0.367 56.462 56.100 -0.008 0.000 1.097 3 R CB -0.237 30.059 30.300 -0.007 0.000 0.847 3 R HN 0.392 nan 8.270 nan 0.000 0.430 4 L N 2.939 124.155 121.223 -0.011 0.000 2.295 4 L HA 0.322 4.662 4.340 -0.000 0.000 0.285 4 L C 0.444 177.306 176.870 -0.015 0.000 1.035 4 L CA -0.495 54.337 54.840 -0.013 0.000 0.806 4 L CB 1.427 43.477 42.059 -0.015 0.000 1.214 4 L HN 0.548 nan 8.230 nan 0.000 0.426 5 K N 4.509 124.900 120.400 -0.015 0.000 2.419 5 K HA 0.369 4.689 4.320 -0.000 0.000 0.244 5 K C -0.772 175.816 176.600 -0.020 0.000 1.045 5 K CA -0.486 55.792 56.287 -0.016 0.000 1.004 5 K CB 1.050 33.542 32.500 -0.013 0.000 1.376 5 K HN 0.504 nan 8.250 nan 0.000 0.460 6 V N 0.908 120.807 119.914 -0.024 0.000 2.607 6 V HA 0.462 4.582 4.120 -0.000 0.000 0.289 6 V C -0.555 175.520 176.094 -0.032 0.000 1.053 6 V CA -0.551 61.730 62.300 -0.032 0.000 0.996 6 V CB 1.240 33.039 31.823 -0.039 0.000 0.995 6 V HN 0.732 nan 8.190 nan 0.000 0.476 7 K N 5.784 126.163 120.400 -0.035 0.000 2.616 7 K HA 0.363 4.683 4.320 -0.000 0.000 0.241 7 K C -0.763 175.812 176.600 -0.041 0.000 0.961 7 K CA -0.799 55.469 56.287 -0.033 0.000 0.942 7 K CB 1.517 34.002 32.500 -0.024 0.000 1.153 7 K HN 0.940 nan 8.250 nan 0.000 0.452 8 L N 6.457 127.651 121.223 -0.048 0.000 2.660 8 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 8 L C 0.113 176.954 176.870 -0.048 0.000 1.194 8 L CA 0.870 55.674 54.840 -0.060 0.000 0.945 8 L CB 0.564 42.587 42.059 -0.061 0.000 1.212 8 L HN 0.646 nan 8.230 nan 0.000 0.490 9 V N 1.933 121.816 119.914 -0.052 0.000 3.253 9 V HA 0.421 4.541 4.120 -0.000 0.000 0.320 9 V C 0.401 176.478 176.094 -0.028 0.000 1.442 9 V CA -0.321 61.959 62.300 -0.033 0.000 1.097 9 V CB -0.009 31.799 31.823 -0.024 0.000 1.008 9 V HN 0.757 nan 8.190 nan 0.000 0.463 10 K N 1.123 121.495 120.400 -0.047 0.000 2.565 10 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 10 K C -0.517 176.057 176.600 -0.043 0.000 0.958 10 K CA -0.154 56.115 56.287 -0.030 0.000 0.806 10 K CB 2.358 34.841 32.500 -0.028 0.000 1.194 10 K HN 0.230 nan 8.250 nan 0.000 0.434 11 S N 4.162 119.867 115.700 0.008 0.000 2.575 11 S HA 0.042 4.512 4.470 -0.000 0.000 0.295 11 S C -1.200 173.433 174.600 0.055 0.000 1.267 11 S CA -0.794 57.423 58.200 0.028 0.000 1.074 11 S CB 0.533 63.766 63.200 0.056 0.000 0.829 11 S HN 0.462 nan 8.310 nan 0.000 0.497 12 P HA 0.108 nan 4.420 nan 0.000 0.245 12 P C 0.056 177.533 177.300 0.294 0.000 1.206 12 P CA 0.175 63.317 63.100 0.069 0.000 0.781 12 P CB -0.142 31.546 31.700 -0.019 0.000 0.994 13 I N 0.804 121.488 120.570 0.189 0.000 2.818 13 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 13 I C 1.501 177.707 176.117 0.148 0.000 1.160 13 I CA 1.061 62.446 61.300 0.142 0.000 1.370 13 I CB -0.982 37.068 38.000 0.084 0.000 1.440 13 I HN 0.144 nan 8.210 nan 0.000 0.555 14 G N 4.319 113.187 108.800 0.114 0.000 2.551 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.186 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.186 14 G C -0.088 174.746 174.900 -0.109 0.000 1.002 14 G CA -0.693 44.393 45.100 -0.024 0.000 0.723 14 G HN 0.418 nan 8.290 nan 0.000 0.481 15 Y N 1.616 121.935 120.300 0.031 0.000 2.316 15 Y HA 0.554 5.104 4.550 -0.000 0.000 0.324 15 Y C -1.593 174.327 175.900 0.033 0.000 1.267 15 Y CA -2.082 56.043 58.100 0.042 0.000 1.311 15 Y CB 0.370 38.881 38.460 0.084 0.000 1.267 15 Y HN -0.043 nan 8.280 nan 0.000 0.516 16 P HA -0.092 nan 4.420 nan 0.000 0.269 16 P C 0.385 177.744 177.300 0.099 0.000 1.205 16 P CA 0.025 63.187 63.100 0.104 0.000 0.780 16 P CB 0.781 32.539 31.700 0.097 0.000 0.858 17 K N 1.990 122.428 120.400 0.062 0.000 2.009 17 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 17 K C 1.540 178.169 176.600 0.048 0.000 1.049 17 K CA 2.101 58.417 56.287 0.049 0.000 0.929 17 K CB -1.266 31.254 32.500 0.033 0.000 0.714 17 K HN 0.669 nan 8.250 nan 0.000 0.440 18 D N 1.104 121.532 120.400 0.047 0.000 2.172 18 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 18 D C 1.562 177.888 176.300 0.044 0.000 0.999 18 D CA 1.505 55.530 54.000 0.041 0.000 0.856 18 D CB -0.393 40.432 40.800 0.041 0.000 0.934 18 D HN 0.373 nan 8.370 nan 0.000 0.453 19 Q N 0.010 119.851 119.800 0.069 0.000 2.172 19 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 19 Q C 2.166 178.179 176.000 0.022 0.000 0.964 19 Q CA 0.691 56.529 55.803 0.058 0.000 0.855 19 Q CB 0.004 28.817 28.738 0.126 0.000 0.918 19 Q HN 0.317 nan 8.270 nan 0.000 0.444 20 K N 0.154 120.579 120.400 0.041 0.000 2.366 20 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 20 K C 1.780 178.385 176.600 0.009 0.000 1.044 20 K CA 0.591 56.892 56.287 0.023 0.000 0.973 20 K CB 0.147 32.672 32.500 0.041 0.000 0.767 20 K HN 0.117 nan 8.250 nan 0.000 0.475 21 A N 1.073 123.900 122.820 0.012 0.000 1.861 21 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 21 A C 2.307 179.888 177.584 -0.004 0.000 1.199 21 A CA 1.304 53.345 52.037 0.006 0.000 0.613 21 A CB -0.621 18.386 19.000 0.011 0.000 0.846 21 A HN 0.272 nan 8.150 nan 0.000 0.446 22 A N 0.040 122.856 122.820 -0.006 0.000 1.927 22 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 22 A C 2.169 179.735 177.584 -0.029 0.000 1.185 22 A CA 1.715 53.742 52.037 -0.017 0.000 0.639 22 A CB -0.772 18.214 19.000 -0.023 0.000 0.820 22 A HN 0.487 nan 8.150 nan 0.000 0.451 23 L N -0.913 120.288 121.223 -0.037 0.000 2.079 23 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 23 L C 2.687 179.540 176.870 -0.029 0.000 1.081 23 L CA 2.096 56.910 54.840 -0.044 0.000 0.752 23 L CB -0.398 41.631 42.059 -0.050 0.000 0.896 23 L HN 0.540 nan 8.230 nan 0.000 0.433 24 K N 0.086 120.475 120.400 -0.019 0.000 2.148 24 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 24 K C 2.071 178.663 176.600 -0.013 0.000 1.050 24 K CA 1.040 57.319 56.287 -0.013 0.000 0.942 24 K CB 0.042 32.538 32.500 -0.007 0.000 0.724 24 K HN 0.259 nan 8.250 nan 0.000 0.446 25 A N 1.264 124.076 122.820 -0.013 0.000 1.898 25 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 25 A C 1.897 179.472 177.584 -0.016 0.000 1.181 25 A CA 1.038 53.068 52.037 -0.012 0.000 0.620 25 A CB -0.492 18.501 19.000 -0.011 0.000 0.819 25 A HN 0.318 nan 8.150 nan 0.000 0.442 26 L N -0.553 120.657 121.223 -0.021 0.000 2.622 26 L HA 0.109 4.449 4.340 -0.000 0.000 0.233 26 L C 1.603 178.460 176.870 -0.022 0.000 1.156 26 L CA 0.428 55.253 54.840 -0.024 0.000 0.866 26 L CB -0.752 41.286 42.059 -0.034 0.000 0.980 26 L HN 0.595 nan 8.230 nan 0.000 0.448 27 G N 1.085 109.874 108.800 -0.019 0.000 2.225 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 27 G C 0.123 175.011 174.900 -0.019 0.000 1.024 27 G CA -0.032 45.058 45.100 -0.016 0.000 0.784 27 G HN 0.305 nan 8.290 nan 0.000 0.507 28 L N -0.237 120.971 121.223 -0.025 0.000 2.255 28 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 28 L C 1.675 178.531 176.870 -0.024 0.000 1.046 28 L CA -0.917 53.906 54.840 -0.028 0.000 0.816 28 L CB 0.871 42.906 42.059 -0.040 0.000 1.197 28 L HN 0.153 nan 8.230 nan 0.000 0.427 29 R N 2.413 122.902 120.500 -0.019 0.000 2.015 29 R HA 0.239 4.579 4.340 -0.000 0.000 0.212 29 R C 0.505 176.796 176.300 -0.014 0.000 1.304 29 R CA 0.068 56.160 56.100 -0.014 0.000 1.040 29 R CB 0.194 30.488 30.300 -0.010 0.000 0.915 29 R HN 0.555 nan 8.270 nan 0.000 0.465 30 R N 0.884 121.377 120.500 -0.012 0.000 2.580 30 R HA 0.334 4.674 4.340 -0.000 0.000 0.267 30 R C 0.231 176.523 176.300 -0.015 0.000 1.125 30 R CA -0.576 55.518 56.100 -0.010 0.000 1.188 30 R CB 0.457 30.753 30.300 -0.008 0.000 1.155 30 R HN 0.038 nan 8.270 nan 0.000 0.586 31 L N 1.870 123.086 121.223 -0.012 0.000 2.418 31 L HA -0.001 4.339 4.340 -0.000 0.000 0.265 31 L C 0.452 177.314 176.870 -0.014 0.000 1.143 31 L CA 0.144 54.975 54.840 -0.014 0.000 0.809 31 L CB 0.788 42.842 42.059 -0.009 0.000 1.124 31 L HN 0.725 nan 8.230 nan 0.000 0.456 32 Q N -0.310 119.480 119.800 -0.017 0.000 2.282 32 Q HA -0.278 4.062 4.340 -0.000 0.000 0.182 32 Q C 0.232 176.222 176.000 -0.016 0.000 0.609 32 Q CA 1.177 56.971 55.803 -0.015 0.000 1.397 32 Q CB -1.227 27.505 28.738 -0.010 0.000 1.458 32 Q HN 0.775 nan 8.270 nan 0.000 0.852 33 Q N 1.569 121.358 119.800 -0.017 0.000 2.271 33 Q HA 0.134 4.474 4.340 -0.000 0.000 0.273 33 Q C -0.409 175.580 176.000 -0.020 0.000 1.051 33 Q CA 0.513 56.306 55.803 -0.016 0.000 0.901 33 Q CB 0.464 29.192 28.738 -0.016 0.000 1.174 33 Q HN 0.183 nan 8.270 nan 0.000 0.385 34 E N 3.883 124.073 120.200 -0.017 0.000 2.283 34 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 34 E C -0.664 175.926 176.600 -0.017 0.000 1.045 34 E CA -0.625 55.764 56.400 -0.018 0.000 0.884 34 E CB 1.392 31.083 29.700 -0.015 0.000 1.106 34 E HN 0.425 nan 8.360 nan 0.000 0.408 35 R N 0.914 121.403 120.500 -0.019 0.000 2.523 35 R HA 0.187 4.527 4.340 -0.000 0.000 0.278 35 R C -1.329 174.961 176.300 -0.017 0.000 1.150 35 R CA -0.469 55.621 56.100 -0.017 0.000 0.987 35 R CB 1.737 32.025 30.300 -0.019 0.000 1.232 35 R HN 0.447 nan 8.270 nan 0.000 0.424 36 V N 2.369 122.274 119.914 -0.014 0.000 2.432 36 V HA 0.632 4.752 4.120 -0.000 0.000 0.275 36 V C -0.068 176.018 176.094 -0.012 0.000 1.043 36 V CA -0.509 61.784 62.300 -0.013 0.000 0.925 36 V CB 0.947 32.763 31.823 -0.011 0.000 0.985 36 V HN 0.567 nan 8.190 nan 0.000 0.466 37 L N 2.164 123.380 121.223 -0.013 0.000 2.183 37 L HA 0.683 5.023 4.340 -0.000 0.000 0.253 37 L C 0.718 177.582 176.870 -0.010 0.000 1.048 37 L CA -1.022 53.811 54.840 -0.012 0.000 0.890 37 L CB 1.229 43.280 42.059 -0.014 0.000 1.476 37 L HN 0.504 nan 8.230 nan 0.000 0.455 38 E N 0.318 120.512 120.200 -0.009 0.000 4.556 38 E HA -0.044 4.306 4.350 -0.000 0.000 0.530 38 E C -0.514 176.081 176.600 -0.009 0.000 1.427 38 E CA 0.531 56.926 56.400 -0.008 0.000 3.438 38 E CB 0.211 29.907 29.700 -0.007 0.000 1.625 38 E HN 0.628 nan 8.360 nan 0.000 0.559 39 D N -1.181 119.214 120.400 -0.007 0.000 2.563 39 D HA 0.018 4.659 4.640 -0.000 0.000 0.256 39 D C -0.408 175.889 176.300 -0.006 0.000 1.400 39 D CA 0.048 54.043 54.000 -0.007 0.000 0.800 39 D CB 0.364 41.160 40.800 -0.007 0.000 1.145 39 D HN 0.230 nan 8.370 nan 0.000 0.501 40 T N 0.150 114.700 114.554 -0.006 0.000 2.908 40 T HA 0.026 4.376 4.350 -0.000 0.000 0.325 40 T C -1.487 173.210 174.700 -0.005 0.000 1.092 40 T CA -0.718 61.379 62.100 -0.005 0.000 1.125 40 T CB 1.123 69.989 68.868 -0.005 0.000 1.016 40 T HN -0.144 nan 8.240 nan 0.000 0.550 41 P HA 0.020 nan 4.420 nan 0.000 0.221 41 P C 0.981 178.279 177.300 -0.003 0.000 1.145 41 P CA 1.158 64.256 63.100 -0.003 0.000 0.795 41 P CB -0.027 31.672 31.700 -0.002 0.000 0.775 42 A N -1.219 121.599 122.820 -0.004 0.000 1.984 42 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 42 A C 1.860 179.441 177.584 -0.007 0.000 1.173 42 A CA 0.860 52.895 52.037 -0.004 0.000 0.673 42 A CB -0.901 18.097 19.000 -0.003 0.000 0.830 42 A HN 0.025 nan 8.150 nan 0.000 0.453 43 I N -0.590 119.975 120.570 -0.008 0.000 3.251 43 I HA 0.079 4.249 4.170 -0.000 0.000 0.277 43 I C 2.165 178.274 176.117 -0.013 0.000 1.268 43 I CA 0.878 62.172 61.300 -0.011 0.000 1.449 43 I CB -0.777 37.216 38.000 -0.011 0.000 1.083 43 I HN 0.360 nan 8.210 nan 0.000 0.464 44 R N 0.513 121.006 120.500 -0.011 0.000 2.128 44 R HA 0.045 4.385 4.340 -0.000 0.000 0.211 44 R C 2.329 178.622 176.300 -0.012 0.000 1.067 44 R CA 0.983 57.076 56.100 -0.012 0.000 1.010 44 R CB -0.306 29.989 30.300 -0.008 0.000 0.922 44 R HN 0.274 nan 8.270 nan 0.000 0.457 45 G N 0.289 109.084 108.800 -0.008 0.000 2.442 45 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 45 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 45 G C 1.068 175.963 174.900 -0.009 0.000 1.141 45 G CA 1.109 46.206 45.100 -0.005 0.000 0.763 45 G HN 0.411 nan 8.290 nan 0.000 0.554 46 N N -0.430 118.262 118.700 -0.014 0.000 2.331 46 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 46 N C 2.070 177.558 175.510 -0.037 0.000 1.019 46 N CA 0.630 53.667 53.050 -0.021 0.000 0.881 46 N CB 0.106 38.581 38.487 -0.021 0.000 0.972 46 N HN 0.233 nan 8.380 nan 0.000 0.435 47 V N 0.903 120.795 119.914 -0.036 0.000 2.788 47 V HA -0.039 4.081 4.120 -0.000 0.000 0.251 47 V C 1.854 177.917 176.094 -0.051 0.000 1.068 47 V CA 1.117 63.387 62.300 -0.050 0.000 1.090 47 V CB -0.226 31.573 31.823 -0.039 0.000 0.710 47 V HN 0.235 nan 8.190 nan 0.000 0.467 48 E N 0.744 120.927 120.200 -0.029 0.000 2.112 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 48 E C 2.109 178.704 176.600 -0.008 0.000 0.979 48 E CA 0.815 57.207 56.400 -0.014 0.000 0.814 48 E CB -0.051 29.649 29.700 0.000 0.000 0.762 48 E HN 0.576 nan 8.360 nan 0.000 0.460 49 K N 1.214 121.607 120.400 -0.013 0.000 2.026 49 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 49 K C 1.694 178.270 176.600 -0.041 0.000 1.048 49 K CA 1.547 57.838 56.287 0.007 0.000 0.929 49 K CB 0.166 32.668 32.500 0.004 0.000 0.713 49 K HN 0.088 nan 8.250 nan 0.000 0.439 50 V N -1.987 117.831 119.914 -0.160 0.000 3.110 50 V HA 0.376 4.496 4.120 -0.000 0.000 0.368 50 V C 1.294 177.101 176.094 -0.477 0.000 1.332 50 V CA 0.295 62.350 62.300 -0.409 0.000 1.287 50 V CB -0.183 31.465 31.823 -0.291 0.000 1.277 50 V HN 0.247 nan 8.190 nan 0.000 0.502 51 A N 2.039 124.690 122.820 -0.282 0.000 1.903 51 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 51 A C 1.975 179.461 177.584 -0.163 0.000 1.191 51 A CA 2.605 54.554 52.037 -0.146 0.000 0.638 51 A CB -1.064 17.932 19.000 -0.007 0.000 0.823 51 A HN 1.048 nan 8.150 nan 0.000 0.451 52 H N -1.576 117.468 119.070 -0.044 0.000 2.561 52 H HA 0.280 4.836 4.556 -0.000 0.000 0.278 52 H C 1.255 176.527 175.328 -0.093 0.000 1.014 52 H CA 1.154 57.177 56.048 -0.043 0.000 1.211 52 H CB -0.340 29.422 29.762 -0.001 0.000 1.365 52 H HN 0.440 nan 8.280 nan 0.000 0.594 53 L N -0.243 120.762 121.223 -0.364 0.000 2.577 53 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 53 L C 0.025 176.793 176.870 -0.170 0.000 1.053 53 L CA -0.211 54.469 54.840 -0.266 0.000 0.866 53 L CB 0.721 42.544 42.059 -0.394 0.000 1.132 53 L HN 0.081 nan 8.230 nan 0.000 0.486 54 V N 0.173 119.982 119.914 -0.175 0.000 2.850 54 V HA 0.391 4.511 4.120 -0.000 0.000 0.315 54 V C -0.295 175.754 176.094 -0.075 0.000 1.064 54 V CA -0.704 61.529 62.300 -0.112 0.000 0.979 54 V CB 2.089 33.844 31.823 -0.112 0.000 1.039 54 V HN 0.181 nan 8.190 nan 0.000 0.452 55 R N 1.589 122.058 120.500 -0.052 0.000 2.439 55 R HA 0.721 5.061 4.340 -0.000 0.000 0.310 55 R C -1.686 174.595 176.300 -0.032 0.000 0.955 55 R CA -0.318 55.762 56.100 -0.034 0.000 0.853 55 R CB 1.729 32.014 30.300 -0.025 0.000 1.171 55 R HN 0.569 nan 8.270 nan 0.000 0.449 56 V N 3.199 123.097 119.914 -0.027 0.000 2.630 56 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 56 V C -0.028 176.056 176.094 -0.017 0.000 1.046 56 V CA -0.659 61.627 62.300 -0.024 0.000 0.934 56 V CB 1.684 33.493 31.823 -0.025 0.000 1.003 56 V HN 0.856 nan 8.190 nan 0.000 0.451 57 E N 1.461 121.652 120.200 -0.015 0.000 2.431 57 E HA 0.797 5.147 4.350 -0.000 0.000 0.268 57 E C -1.948 174.645 176.600 -0.011 0.000 0.953 57 E CA -0.701 55.692 56.400 -0.012 0.000 0.810 57 E CB 2.584 32.277 29.700 -0.011 0.000 1.369 57 E HN 0.467 nan 8.360 nan 0.000 0.440 58 V N 1.304 121.213 119.914 -0.009 0.000 2.447 58 V HA 0.530 4.650 4.120 -0.000 0.000 0.292 58 V C -0.420 175.669 176.094 -0.007 0.000 1.021 58 V CA -0.704 61.592 62.300 -0.008 0.000 0.850 58 V CB 0.895 32.714 31.823 -0.007 0.000 1.005 58 V HN 0.437 nan 8.190 nan 0.000 0.426 59 V N 0.000 119.910 119.914 -0.007 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.296 62.300 -0.006 0.000 0.000 59 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000