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 3kcr_1_Z 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 K N 0.721 121.120 120.400 -0.002 0.000 2.345 2 K HA 0.711 5.030 4.320 -0.000 0.000 0.255 2 K C -1.271 175.328 176.600 -0.002 0.000 0.934 2 K CA -0.171 56.114 56.287 -0.003 0.000 0.801 2 K CB 1.795 34.292 32.500 -0.005 0.000 1.137 2 K HN 0.683 nan 8.250 nan 0.000 0.424 3 T N 5.296 119.849 114.554 -0.002 0.000 2.792 3 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 3 T C -0.418 174.281 174.700 -0.002 0.000 0.990 3 T CA -0.654 61.445 62.100 -0.001 0.000 0.960 3 T CB 0.348 69.216 68.868 -0.000 0.000 0.939 3 T HN 0.635 nan 8.240 nan 0.000 0.439 4 I N -0.815 119.754 120.570 -0.001 0.000 3.095 4 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 4 I C -1.207 174.910 176.117 -0.000 0.000 1.196 4 I CA -1.289 60.010 61.300 -0.003 0.000 0.985 4 I CB 2.137 40.134 38.000 -0.005 0.000 1.250 4 I HN 0.105 nan 8.210 nan 0.000 0.446 5 K N 4.330 124.729 120.400 -0.002 0.000 2.240 5 K HA 0.604 4.924 4.320 -0.000 0.000 0.271 5 K C -0.830 175.771 176.600 0.002 0.000 1.018 5 K CA -0.471 55.815 56.287 -0.001 0.000 0.874 5 K CB 1.799 34.296 32.500 -0.005 0.000 1.098 5 K HN 0.712 nan 8.250 nan 0.000 0.458 6 I N -0.498 120.078 120.570 0.009 0.000 2.797 6 I HA 0.597 4.767 4.170 -0.000 0.000 0.307 6 I C -0.097 176.033 176.117 0.021 0.000 1.033 6 I CA -0.769 60.540 61.300 0.014 0.000 1.071 6 I CB 2.167 40.179 38.000 0.019 0.000 1.255 6 I HN 0.389 nan 8.210 nan 0.000 0.445 7 T N -0.082 114.485 114.554 0.022 0.000 2.896 7 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 7 T C 0.288 175.007 174.700 0.031 0.000 1.108 7 T CA -0.623 61.498 62.100 0.035 0.000 1.004 7 T CB 2.285 71.172 68.868 0.032 0.000 1.159 7 T HN 0.830 nan 8.240 nan 0.000 0.499 8 Q N 0.522 120.344 119.800 0.038 0.000 2.020 8 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 8 Q C 0.667 176.682 176.000 0.026 0.000 0.974 8 Q CA 2.488 58.310 55.803 0.031 0.000 0.829 8 Q CB -0.424 28.333 28.738 0.031 0.000 0.894 8 Q HN 1.003 nan 8.270 nan 0.000 0.433 9 T N -0.447 114.124 114.554 0.028 0.000 13.398 9 T HA -0.328 4.022 4.350 -0.000 0.000 0.418 9 T C 0.337 175.050 174.700 0.021 0.000 1.446 9 T CA 1.809 63.922 62.100 0.023 0.000 2.363 9 T CB -1.420 67.460 68.868 0.019 0.000 2.794 9 T HN 0.739 nan 8.240 nan 0.000 0.571 10 R N 3.162 123.674 120.500 0.020 0.000 2.643 10 R HA 0.569 4.909 4.340 -0.000 0.000 0.270 10 R C -0.191 176.120 176.300 0.017 0.000 1.061 10 R CA 0.007 56.117 56.100 0.017 0.000 1.107 10 R CB 0.356 30.666 30.300 0.016 0.000 0.999 10 R HN 0.339 nan 8.270 nan 0.000 0.460 11 S N 0.747 116.455 115.700 0.015 0.000 2.585 11 S HA 0.356 4.826 4.470 -0.000 0.000 0.273 11 S C 0.273 174.884 174.600 0.018 0.000 1.339 11 S CA 0.052 58.261 58.200 0.015 0.000 1.028 11 S CB 1.458 64.665 63.200 0.012 0.000 0.906 11 S HN 0.770 nan 8.310 nan 0.000 0.528 12 A N 1.905 124.739 122.820 0.023 0.000 2.709 12 A HA 0.386 4.706 4.320 -0.000 0.000 0.241 12 A C 0.865 178.469 177.584 0.033 0.000 0.879 12 A CA -0.385 51.674 52.037 0.036 0.000 1.120 12 A CB -0.367 18.664 19.000 0.052 0.000 1.226 12 A HN 0.762 nan 8.150 nan 0.000 0.468 13 I N -0.478 120.105 120.570 0.021 0.000 2.286 13 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 13 I C 2.260 178.387 176.117 0.017 0.000 1.115 13 I CA 2.100 63.409 61.300 0.015 0.000 1.392 13 I CB 0.103 38.109 38.000 0.010 0.000 1.065 13 I HN 0.475 nan 8.210 nan 0.000 0.418 14 G N -0.435 108.378 108.800 0.020 0.000 2.944 14 G HA2 0.145 4.105 3.960 -0.000 0.000 0.220 14 G HA3 0.145 4.105 3.960 -0.000 0.000 0.220 14 G C 0.799 175.719 174.900 0.032 0.000 1.100 14 G CA -0.404 44.707 45.100 0.019 0.000 0.780 14 G HN 0.041 nan 8.290 nan 0.000 0.539 15 R N -0.143 120.390 120.500 0.055 0.000 2.973 15 R HA 0.040 4.380 4.340 -0.000 0.000 0.277 15 R C 0.112 176.483 176.300 0.119 0.000 1.000 15 R CA -0.257 55.911 56.100 0.113 0.000 1.175 15 R CB 0.191 30.597 30.300 0.177 0.000 1.113 15 R HN 0.023 nan 8.270 nan 0.000 0.495 16 L N 2.992 124.334 121.223 0.198 0.000 2.456 16 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 16 L C -1.235 175.530 176.870 -0.176 0.000 1.189 16 L CA -1.244 53.567 54.840 -0.048 0.000 0.846 16 L CB 0.041 41.984 42.059 -0.193 0.000 1.111 16 L HN 0.520 nan 8.230 nan 0.000 0.475 17 P HA -0.035 nan 4.420 nan 0.000 0.245 17 P C 0.695 177.920 177.300 -0.124 0.000 1.212 17 P CA 0.638 63.684 63.100 -0.091 0.000 0.774 17 P CB 0.166 31.830 31.700 -0.059 0.000 0.999 18 K N -1.353 118.883 120.400 -0.274 0.000 2.404 18 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 18 K C 0.994 177.498 176.600 -0.160 0.000 1.023 18 K CA 0.336 56.488 56.287 -0.225 0.000 1.094 18 K CB -0.430 31.898 32.500 -0.286 0.000 0.841 18 K HN 0.195 nan 8.250 nan 0.000 0.523 19 H N 1.228 120.305 119.070 0.012 0.000 2.648 19 H HA 0.213 4.768 4.556 -0.000 0.000 0.265 19 H C 0.269 175.606 175.328 0.015 0.000 0.961 19 H CA 0.183 56.243 56.048 0.021 0.000 1.185 19 H CB 0.547 30.322 29.762 0.022 0.000 1.449 19 H HN 0.177 nan 8.280 nan 0.000 0.523 20 K N 0.560 121.013 120.400 0.089 0.000 2.576 20 K HA 0.476 4.796 4.320 -0.000 0.000 0.209 20 K C 0.533 177.145 176.600 0.021 0.000 1.049 20 K CA 0.121 56.438 56.287 0.051 0.000 1.140 20 K CB 1.225 33.746 32.500 0.036 0.000 0.871 20 K HN 0.121 nan 8.250 nan 0.000 0.479 21 A N -0.572 122.260 122.820 0.020 0.000 2.709 21 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 21 A C 1.228 178.819 177.584 0.012 0.000 1.280 21 A CA -0.246 51.794 52.037 0.006 0.000 1.034 21 A CB 0.087 19.081 19.000 -0.010 0.000 1.255 21 A HN 0.118 nan 8.150 nan 0.000 0.547 22 T N 1.328 115.898 114.554 0.028 0.000 3.055 22 T HA 0.039 4.388 4.350 -0.000 0.000 0.265 22 T C 1.773 176.487 174.700 0.024 0.000 1.111 22 T CA 1.118 63.237 62.100 0.032 0.000 1.118 22 T CB -0.391 68.510 68.868 0.054 0.000 0.909 22 T HN 0.402 nan 8.240 nan 0.000 0.501 23 L N 0.569 121.804 121.223 0.019 0.000 2.079 23 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 23 L C 2.362 179.234 176.870 0.004 0.000 1.081 23 L CA 1.240 56.086 54.840 0.010 0.000 0.752 23 L CB -0.950 41.111 42.059 0.004 0.000 0.896 23 L HN 0.260 nan 8.230 nan 0.000 0.433 24 L N 0.148 121.374 121.223 0.003 0.000 2.012 24 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 24 L C 2.787 179.660 176.870 0.005 0.000 1.073 24 L CA 1.564 56.405 54.840 0.002 0.000 0.748 24 L CB -1.270 40.790 42.059 0.002 0.000 0.891 24 L HN 0.326 nan 8.230 nan 0.000 0.431 25 G N -0.008 108.798 108.800 0.009 0.000 2.475 25 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 25 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 25 G C 1.535 176.443 174.900 0.014 0.000 1.125 25 G CA 0.865 45.972 45.100 0.012 0.000 0.755 25 G HN 0.319 nan 8.290 nan 0.000 0.565 26 L N -0.495 120.736 121.223 0.014 0.000 2.463 26 L HA 0.285 4.625 4.340 -0.000 0.000 0.219 26 L C 2.282 179.163 176.870 0.019 0.000 1.088 26 L CA 0.462 55.313 54.840 0.018 0.000 0.849 26 L CB -0.114 41.956 42.059 0.019 0.000 1.012 26 L HN 0.353 nan 8.230 nan 0.000 0.468 27 G N 1.110 109.916 108.800 0.010 0.000 2.189 27 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.267 27 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.267 27 G C 0.338 175.240 174.900 0.004 0.000 0.975 27 G CA 0.132 45.239 45.100 0.012 0.000 0.644 27 G HN 0.223 nan 8.290 nan 0.000 0.537 28 L N -0.671 120.545 121.223 -0.013 0.000 2.461 28 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 28 L C 1.625 178.352 176.870 -0.239 0.000 1.197 28 L CA 0.159 54.970 54.840 -0.049 0.000 0.836 28 L CB 0.739 42.790 42.059 -0.014 0.000 1.105 28 L HN 0.254 nan 8.230 nan 0.000 0.477 29 R N 2.260 122.378 120.500 -0.636 0.000 2.518 29 R HA 0.327 4.667 4.340 -0.000 0.000 0.419 29 R C -0.687 175.296 176.300 -0.529 0.000 0.902 29 R CA -0.367 55.300 56.100 -0.721 0.000 1.146 29 R CB 0.796 30.610 30.300 -0.811 0.000 1.652 29 R HN 0.571 nan 8.270 nan 0.000 0.555 30 R N -0.219 120.154 120.500 -0.211 0.000 2.741 30 R HA 0.317 4.657 4.340 -0.000 0.000 0.274 30 R C 0.259 176.598 176.300 0.065 0.000 1.029 30 R CA -0.685 55.436 56.100 0.034 0.000 0.880 30 R CB 0.899 31.313 30.300 0.189 0.000 1.264 30 R HN 0.010 nan 8.270 nan 0.000 0.465 31 I N -2.537 118.067 120.570 0.056 0.000 3.793 31 I HA 0.357 4.527 4.170 -0.000 0.000 0.315 31 I C 0.846 176.998 176.117 0.058 0.000 1.275 31 I CA 0.443 61.772 61.300 0.050 0.000 1.214 31 I CB 0.638 38.657 38.000 0.032 0.000 1.018 31 I HN 0.611 nan 8.210 nan 0.000 0.439 32 G N -0.376 108.469 108.800 0.076 0.000 4.144 32 G HA2 0.086 4.046 3.960 -0.000 0.000 0.297 32 G HA3 0.086 4.046 3.960 -0.000 0.000 0.297 32 G C 0.478 175.426 174.900 0.081 0.000 1.090 32 G CA -0.249 44.887 45.100 0.060 0.000 0.870 32 G HN 0.234 nan 8.290 nan 0.000 0.532 33 H N 1.642 120.715 119.070 0.005 0.000 2.470 33 H HA -0.008 4.548 4.556 -0.000 0.000 0.289 33 H C 1.880 177.210 175.328 0.004 0.000 1.033 33 H CA 1.760 57.811 56.048 0.005 0.000 1.331 33 H CB 0.233 29.998 29.762 0.006 0.000 1.414 33 H HN 0.412 nan 8.280 nan 0.000 0.545 34 T N -1.847 112.717 114.554 0.017 0.000 3.886 34 T HA -0.161 4.189 4.350 -0.000 0.000 0.371 34 T C 0.062 174.735 174.700 -0.045 0.000 0.760 34 T CA 0.369 62.455 62.100 -0.024 0.000 1.966 34 T CB -3.142 65.701 68.868 -0.041 0.000 1.793 34 T HN 0.368 nan 8.240 nan 0.000 0.798 35 V N -2.612 117.302 119.914 -0.000 0.000 3.177 35 V HA 1.011 5.131 4.120 -0.000 0.000 0.319 35 V C -0.080 176.022 176.094 0.013 0.000 1.125 35 V CA -0.662 61.641 62.300 0.004 0.000 1.029 35 V CB 2.071 33.937 31.823 0.071 0.000 1.119 35 V HN 1.020 nan 8.190 nan 0.000 0.452 36 E N 0.947 121.154 120.200 0.012 0.000 2.390 36 E HA 0.834 5.184 4.350 -0.000 0.000 0.277 36 E C -1.289 175.319 176.600 0.013 0.000 0.939 36 E CA -1.285 55.121 56.400 0.010 0.000 0.769 36 E CB 2.741 32.441 29.700 0.001 0.000 1.251 36 E HN 0.995 nan 8.360 nan 0.000 0.450 37 R N 0.749 121.256 120.500 0.011 0.000 2.753 37 R HA 0.305 4.645 4.340 -0.000 0.000 0.272 37 R C -1.215 175.089 176.300 0.008 0.000 1.034 37 R CA -1.045 55.061 56.100 0.011 0.000 0.869 37 R CB 0.825 31.135 30.300 0.016 0.000 1.264 37 R HN 0.540 nan 8.270 nan 0.000 0.481 38 E N 1.257 121.461 120.200 0.006 0.000 2.413 38 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 38 E C -0.785 175.817 176.600 0.004 0.000 1.015 38 E CA 0.290 56.692 56.400 0.004 0.000 0.916 38 E CB 0.534 30.236 29.700 0.004 0.000 0.947 38 E HN 0.303 nan 8.360 nan 0.000 0.440 39 D N 1.758 122.160 120.400 0.002 0.000 2.787 39 D HA 0.297 4.937 4.640 -0.000 0.000 0.246 39 D C -0.742 175.559 176.300 0.001 0.000 1.150 39 D CA -0.418 53.583 54.000 0.002 0.000 0.864 39 D CB 2.007 42.807 40.800 -0.001 0.000 1.481 39 D HN 0.432 nan 8.370 nan 0.000 0.509 40 T N -1.928 112.627 114.554 0.001 0.000 2.916 40 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 40 T C -2.449 172.252 174.700 0.001 0.000 1.119 40 T CA -1.970 60.131 62.100 0.001 0.000 1.008 40 T CB 2.380 71.249 68.868 0.002 0.000 1.129 40 T HN -0.178 nan 8.240 nan 0.000 0.480 41 P HA -0.163 nan 4.420 nan 0.000 0.219 41 P C 1.564 178.865 177.300 0.002 0.000 1.145 41 P CA 1.652 64.752 63.100 -0.000 0.000 0.813 41 P CB -0.145 31.555 31.700 -0.001 0.000 0.771 42 A N -0.151 122.671 122.820 0.003 0.000 1.845 42 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 42 A C 1.974 179.562 177.584 0.007 0.000 1.195 42 A CA 1.648 53.688 52.037 0.005 0.000 0.616 42 A CB -1.562 17.441 19.000 0.006 0.000 0.832 42 A HN 0.196 nan 8.150 nan 0.000 0.443 43 I N -1.328 119.246 120.570 0.006 0.000 3.334 43 I HA -0.099 4.071 4.170 -0.000 0.000 0.282 43 I C 2.109 178.229 176.117 0.005 0.000 1.313 43 I CA 0.742 62.046 61.300 0.007 0.000 1.396 43 I CB -0.351 37.653 38.000 0.007 0.000 1.054 43 I HN 0.215 nan 8.210 nan 0.000 0.495 44 R N 0.815 121.316 120.500 0.002 0.000 2.265 44 R HA 0.172 4.512 4.340 -0.000 0.000 0.194 44 R C 2.274 178.573 176.300 -0.002 0.000 0.931 44 R CA 0.575 56.673 56.100 -0.002 0.000 1.032 44 R CB 0.055 30.351 30.300 -0.006 0.000 0.980 44 R HN 0.380 nan 8.270 nan 0.000 0.497 45 G N 0.755 109.556 108.800 0.003 0.000 2.494 45 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 45 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 45 G C 1.344 176.252 174.900 0.013 0.000 1.140 45 G CA -0.091 45.013 45.100 0.006 0.000 0.801 45 G HN 0.103 nan 8.290 nan 0.000 0.536 46 M N 0.500 120.108 119.600 0.013 0.000 2.067 46 M HA -0.044 4.436 4.480 -0.000 0.000 0.260 46 M C 2.322 178.632 176.300 0.017 0.000 1.069 46 M CA 1.407 56.718 55.300 0.019 0.000 1.117 46 M CB -0.176 32.434 32.600 0.017 0.000 1.334 46 M HN 0.078 nan 8.290 nan 0.000 0.407 47 I N 0.928 121.502 120.570 0.006 0.000 2.248 47 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 47 I C 1.714 177.823 176.117 -0.013 0.000 1.107 47 I CA 1.881 63.179 61.300 -0.004 0.000 1.373 47 I CB -1.942 36.050 38.000 -0.012 0.000 1.055 47 I HN 0.499 nan 8.210 nan 0.000 0.418 48 N N 0.777 119.470 118.700 -0.011 0.000 2.216 48 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 48 N C 1.973 177.486 175.510 0.005 0.000 1.017 48 N CA 1.048 54.084 53.050 -0.022 0.000 0.861 48 N CB -0.142 38.339 38.487 -0.012 0.000 0.986 48 N HN 0.325 nan 8.380 nan 0.000 0.428 49 A N 0.823 123.663 122.820 0.033 0.000 2.024 49 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 49 A C 1.406 179.048 177.584 0.097 0.000 1.164 49 A CA 1.463 53.543 52.037 0.071 0.000 0.643 49 A CB -0.283 18.755 19.000 0.064 0.000 0.806 49 A HN 0.227 nan 8.150 nan 0.000 0.451 50 V N -4.094 115.857 119.914 0.062 0.000 2.792 50 V HA 0.318 4.438 4.120 -0.000 0.000 0.360 50 V C 0.820 176.928 176.094 0.022 0.000 1.306 50 V CA 0.252 62.593 62.300 0.069 0.000 1.245 50 V CB -0.501 31.363 31.823 0.069 0.000 1.382 50 V HN 0.166 nan 8.190 nan 0.000 0.636 51 S N 0.791 116.469 115.700 -0.036 0.000 2.382 51 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 51 S C 1.372 175.902 174.600 -0.117 0.000 1.027 51 S CA 1.856 59.978 58.200 -0.129 0.000 0.991 51 S CB -0.418 62.615 63.200 -0.278 0.000 0.823 51 S HN 0.666 nan 8.310 nan 0.000 0.469 52 F N 0.616 120.533 119.950 -0.056 0.000 2.546 52 F HA 0.210 4.737 4.527 -0.000 0.000 0.298 52 F C 1.780 177.523 175.800 -0.094 0.000 1.120 52 F CA 0.625 58.575 58.000 -0.083 0.000 1.456 52 F CB -0.254 38.668 39.000 -0.129 0.000 1.088 52 F HN 0.177 nan 8.300 nan 0.000 0.572 53 M N -0.590 119.060 119.600 0.083 0.000 2.412 53 M HA 0.279 4.759 4.480 -0.000 0.000 0.315 53 M C -0.678 175.640 176.300 0.030 0.000 1.092 53 M CA 0.078 55.400 55.300 0.037 0.000 0.974 53 M CB 0.653 33.265 32.600 0.021 0.000 1.437 53 M HN -0.139 nan 8.290 nan 0.000 0.524 54 V N 0.174 120.101 119.914 0.022 0.000 3.182 54 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 54 V C -1.603 174.493 176.094 0.003 0.000 1.240 54 V CA -0.733 61.575 62.300 0.013 0.000 1.063 54 V CB 2.649 34.477 31.823 0.008 0.000 1.076 54 V HN 0.037 nan 8.190 nan 0.000 0.446 55 K N 2.715 123.117 120.400 0.003 0.000 2.613 55 K HA 0.453 4.773 4.320 -0.000 0.000 0.248 55 K C -0.932 175.665 176.600 -0.005 0.000 0.959 55 K CA -0.365 55.921 56.287 -0.003 0.000 0.855 55 K CB 1.608 34.110 32.500 0.004 0.000 1.143 55 K HN 0.790 nan 8.250 nan 0.000 0.437 56 V N -0.216 119.690 119.914 -0.014 0.000 2.546 56 V HA 0.492 4.612 4.120 -0.000 0.000 0.284 56 V C -0.366 175.722 176.094 -0.011 0.000 1.050 56 V CA -0.408 61.884 62.300 -0.013 0.000 0.981 56 V CB 0.959 32.769 31.823 -0.022 0.000 0.990 56 V HN 0.534 nan 8.190 nan 0.000 0.474 57 E N 3.464 123.660 120.200 -0.008 0.000 2.207 57 E HA 0.418 4.768 4.350 -0.000 0.000 0.250 57 E C -0.235 176.360 176.600 -0.008 0.000 0.890 57 E CA -0.442 55.953 56.400 -0.007 0.000 0.749 57 E CB 1.016 30.713 29.700 -0.005 0.000 1.193 57 E HN 0.782 nan 8.360 nan 0.000 0.423 58 E N 0.000 120.194 120.200 -0.010 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 58 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440