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 2qba_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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 K N 0.152 120.547 120.400 -0.008 0.000 2.118 2 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 2 K C 1.424 178.017 176.600 -0.012 0.000 1.049 2 K CA 2.268 58.550 56.287 -0.010 0.000 1.016 2 K CB -1.137 31.357 32.500 -0.010 0.000 1.204 2 K HN 0.877 nan 8.250 nan 0.000 0.456 3 T N -2.505 112.041 114.554 -0.014 0.000 3.340 3 T HA 0.275 4.625 4.350 -0.000 0.000 0.272 3 T C 0.264 174.952 174.700 -0.021 0.000 0.965 3 T CA -0.186 61.903 62.100 -0.017 0.000 1.040 3 T CB 0.208 69.065 68.868 -0.019 0.000 1.183 3 T HN 0.318 nan 8.240 nan 0.000 0.478 4 I N 1.693 122.251 120.570 -0.021 0.000 8.900 4 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 4 I C -0.840 175.257 176.117 -0.032 0.000 1.856 4 I CA 0.561 61.847 61.300 -0.024 0.000 2.051 4 I CB -0.770 37.218 38.000 -0.022 0.000 3.903 4 I HN 0.535 nan 8.210 nan 0.000 0.173 5 K N 6.225 126.604 120.400 -0.036 0.000 2.427 5 K HA 0.831 5.151 4.320 -0.000 0.000 0.252 5 K C -0.492 176.079 176.600 -0.049 0.000 0.931 5 K CA -0.775 55.483 56.287 -0.048 0.000 0.793 5 K CB 2.565 35.035 32.500 -0.049 0.000 1.211 5 K HN 0.497 nan 8.250 nan 0.000 0.426 6 I N -1.115 119.418 120.570 -0.062 0.000 2.689 6 I HA 0.575 4.745 4.170 -0.000 0.000 0.299 6 I C -0.592 175.485 176.117 -0.067 0.000 1.059 6 I CA -0.600 60.665 61.300 -0.059 0.000 1.055 6 I CB 1.746 39.713 38.000 -0.055 0.000 1.243 6 I HN 0.421 nan 8.210 nan 0.000 0.425 7 T N 2.740 117.261 114.554 -0.055 0.000 2.932 7 T HA 0.284 4.634 4.350 -0.000 0.000 0.289 7 T C 0.783 175.456 174.700 -0.045 0.000 1.039 7 T CA -0.227 61.846 62.100 -0.043 0.000 1.024 7 T CB 2.589 71.437 68.868 -0.033 0.000 1.090 7 T HN 0.732 nan 8.240 nan 0.000 0.496 8 Q N 0.760 120.546 119.800 -0.023 0.000 2.079 8 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 8 Q C 0.984 176.940 176.000 -0.073 0.000 0.974 8 Q CA 2.449 58.225 55.803 -0.044 0.000 0.840 8 Q CB -0.225 28.507 28.738 -0.010 0.000 0.898 8 Q HN 1.008 nan 8.270 nan 0.000 0.430 9 T N -1.368 113.158 114.554 -0.046 0.000 13.429 9 T HA -0.307 4.043 4.350 -0.000 0.000 0.419 9 T C 0.071 174.746 174.700 -0.042 0.000 1.442 9 T CA 1.793 63.866 62.100 -0.046 0.000 2.357 9 T CB -0.880 67.949 68.868 -0.065 0.000 2.797 9 T HN 0.413 nan 8.240 nan 0.000 0.566 10 R N 1.374 121.833 120.500 -0.068 0.000 2.668 10 R HA 0.654 4.994 4.340 -0.000 0.000 0.279 10 R C 0.014 176.288 176.300 -0.043 0.000 0.976 10 R CA -0.198 55.874 56.100 -0.045 0.000 0.978 10 R CB 1.732 32.009 30.300 -0.039 0.000 1.133 10 R HN 0.441 nan 8.270 nan 0.000 0.484 11 S N 0.652 116.345 115.700 -0.012 0.000 2.562 11 S HA 0.177 4.647 4.470 -0.000 0.000 0.281 11 S C 0.199 174.804 174.600 0.008 0.000 1.333 11 S CA -0.404 57.794 58.200 -0.003 0.000 1.052 11 S CB 0.739 63.945 63.200 0.009 0.000 0.884 11 S HN 0.683 nan 8.310 nan 0.000 0.506 12 A N 5.806 128.630 122.820 0.008 0.000 3.290 12 A HA 0.443 4.763 4.320 -0.000 0.000 0.297 12 A C 0.905 178.514 177.584 0.041 0.000 1.285 12 A CA -0.568 51.489 52.037 0.033 0.000 1.060 12 A CB -0.555 18.457 19.000 0.019 0.000 1.114 12 A HN 0.911 nan 8.150 nan 0.000 0.601 13 I N -0.344 120.251 120.570 0.042 0.000 2.270 13 I HA -0.008 4.162 4.170 -0.000 0.000 0.239 13 I C 2.121 178.262 176.117 0.040 0.000 1.080 13 I CA 1.322 62.642 61.300 0.033 0.000 1.383 13 I CB 0.090 38.105 38.000 0.026 0.000 1.097 13 I HN 0.531 nan 8.210 nan 0.000 0.420 14 G N 1.013 109.844 108.800 0.051 0.000 3.820 14 G HA2 0.231 4.191 3.960 -0.000 0.000 0.293 14 G HA3 0.231 4.191 3.960 -0.000 0.000 0.293 14 G C 0.098 175.034 174.900 0.061 0.000 1.152 14 G CA -0.323 44.805 45.100 0.046 0.000 0.921 14 G HN 0.013 nan 8.290 nan 0.000 0.544 15 R N 0.112 120.668 120.500 0.093 0.000 2.531 15 R HA 0.419 4.759 4.340 -0.000 0.000 0.273 15 R C 0.568 176.888 176.300 0.034 0.000 1.070 15 R CA -0.704 55.477 56.100 0.135 0.000 1.112 15 R CB 0.593 31.056 30.300 0.272 0.000 1.049 15 R HN -0.009 nan 8.270 nan 0.000 0.508 16 L N 3.733 124.884 121.223 -0.119 0.000 2.506 16 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 16 L C -1.284 175.547 176.870 -0.065 0.000 1.228 16 L CA -1.138 53.584 54.840 -0.196 0.000 0.850 16 L CB -0.042 41.734 42.059 -0.473 0.000 1.110 16 L HN 0.497 nan 8.230 nan 0.000 0.496 17 P HA -0.123 nan 4.420 nan 0.000 0.218 17 P C 1.124 178.449 177.300 0.042 0.000 1.148 17 P CA 1.154 64.260 63.100 0.010 0.000 0.822 17 P CB 0.254 31.953 31.700 -0.001 0.000 0.784 18 K N -1.649 118.770 120.400 0.032 0.000 2.525 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.192 18 K C 1.183 177.935 176.600 0.254 0.000 1.029 18 K CA 0.811 57.157 56.287 0.098 0.000 1.029 18 K CB -0.236 32.307 32.500 0.073 0.000 0.814 18 K HN 0.314 nan 8.250 nan 0.000 0.503 19 H N 0.510 119.616 119.070 0.060 0.000 2.334 19 H HA 0.137 4.693 4.556 -0.000 0.000 0.315 19 H C 1.578 176.938 175.328 0.053 0.000 1.056 19 H CA 0.881 56.979 56.048 0.082 0.000 1.418 19 H CB 0.075 29.918 29.762 0.135 0.000 1.464 19 H HN -0.018 nan 8.280 nan 0.000 0.587 20 K N 0.804 121.320 120.400 0.193 0.000 2.228 20 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 20 K C 2.154 178.797 176.600 0.071 0.000 1.045 20 K CA 1.124 57.470 56.287 0.099 0.000 0.931 20 K CB -0.072 32.472 32.500 0.073 0.000 0.727 20 K HN 0.191 nan 8.250 nan 0.000 0.458 21 A N 1.569 124.437 122.820 0.081 0.000 1.858 21 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 21 A C 2.463 180.077 177.584 0.049 0.000 1.190 21 A CA 2.310 54.382 52.037 0.058 0.000 0.617 21 A CB -1.227 17.810 19.000 0.061 0.000 0.827 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 T N -2.259 112.330 114.554 0.058 0.000 2.777 22 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 22 T C 1.823 176.532 174.700 0.015 0.000 1.040 22 T CA 1.310 63.429 62.100 0.032 0.000 1.141 22 T CB -0.449 68.433 68.868 0.023 0.000 0.868 22 T HN 0.116 nan 8.240 nan 0.000 0.444 23 L N 0.622 121.854 121.223 0.017 0.000 2.129 23 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 23 L C 2.431 179.310 176.870 0.015 0.000 1.087 23 L CA 1.647 56.489 54.840 0.003 0.000 0.757 23 L CB -1.302 40.763 42.059 0.010 0.000 0.896 23 L HN 0.425 nan 8.230 nan 0.000 0.434 24 L N -0.019 121.218 121.223 0.023 0.000 2.072 24 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 24 L C 2.414 179.297 176.870 0.022 0.000 1.079 24 L CA 1.976 56.829 54.840 0.023 0.000 0.752 24 L CB -1.132 40.940 42.059 0.022 0.000 0.906 24 L HN 0.196 nan 8.230 nan 0.000 0.436 25 G N 0.001 108.811 108.800 0.018 0.000 2.485 25 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.221 25 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.221 25 G C 1.406 176.313 174.900 0.011 0.000 1.115 25 G CA 1.255 46.363 45.100 0.014 0.000 0.751 25 G HN 0.477 nan 8.290 nan 0.000 0.567 26 L N 0.226 121.455 121.223 0.011 0.000 2.592 26 L HA 0.275 4.615 4.340 -0.000 0.000 0.227 26 L C 2.110 178.998 176.870 0.031 0.000 1.127 26 L CA 0.287 55.131 54.840 0.006 0.000 0.884 26 L CB -0.288 41.766 42.059 -0.008 0.000 1.065 26 L HN 0.313 nan 8.230 nan 0.000 0.457 27 G N 1.210 110.040 108.800 0.050 0.000 2.180 27 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 27 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 27 G C 0.394 175.408 174.900 0.192 0.000 0.989 27 G CA 0.061 45.216 45.100 0.092 0.000 0.692 27 G HN 0.324 nan 8.290 nan 0.000 0.526 28 L N 0.018 121.341 121.223 0.166 0.000 2.500 28 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 28 L C 1.805 178.739 176.870 0.107 0.000 1.149 28 L CA -0.130 54.865 54.840 0.259 0.000 0.897 28 L CB 0.201 42.318 42.059 0.097 0.000 1.178 28 L HN 0.245 nan 8.230 nan 0.000 0.473 29 R N 2.466 122.936 120.500 -0.051 0.000 1.906 29 R HA 0.227 4.567 4.340 -0.000 0.000 0.186 29 R C 0.628 176.855 176.300 -0.121 0.000 1.615 29 R CA -0.555 55.427 56.100 -0.198 0.000 1.265 29 R CB -0.032 30.017 30.300 -0.418 0.000 0.976 29 R HN 0.425 nan 8.270 nan 0.000 0.487 30 R N 1.392 121.796 120.500 -0.159 0.000 2.919 30 R HA 0.008 4.348 4.340 -0.000 0.000 0.284 30 R C 1.625 177.923 176.300 -0.003 0.000 1.104 30 R CA 0.288 56.352 56.100 -0.060 0.000 1.207 30 R CB -0.069 30.201 30.300 -0.050 0.000 1.162 30 R HN 0.475 nan 8.270 nan 0.000 0.561 31 I N -2.902 117.667 120.570 -0.002 0.000 3.564 31 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 31 I C 0.754 176.878 176.117 0.013 0.000 1.289 31 I CA 1.038 62.338 61.300 0.001 0.000 1.325 31 I CB 0.127 38.123 38.000 -0.006 0.000 1.039 31 I HN 0.551 nan 8.210 nan 0.000 0.474 32 G N -0.477 108.344 108.800 0.035 0.000 4.299 32 G HA2 0.045 4.005 3.960 -0.000 0.000 0.290 32 G HA3 0.045 4.005 3.960 -0.000 0.000 0.290 32 G C 0.671 175.624 174.900 0.088 0.000 1.019 32 G CA -0.227 44.897 45.100 0.040 0.000 0.790 32 G HN 0.283 nan 8.290 nan 0.000 0.452 33 H N 2.152 121.208 119.070 -0.023 0.000 2.254 33 H HA -0.057 4.499 4.556 -0.000 0.000 0.294 33 H C 1.006 176.321 175.328 -0.021 0.000 1.071 33 H CA 2.224 58.260 56.048 -0.020 0.000 1.228 33 H CB -0.372 29.376 29.762 -0.022 0.000 1.358 33 H HN 0.219 nan 8.280 nan 0.000 0.495 34 T N -0.643 113.864 114.554 -0.078 0.000 0.600 34 T HA -0.098 4.252 4.350 -0.000 0.000 0.767 34 T C -0.544 173.970 174.700 -0.310 0.000 0.991 34 T CA 0.568 62.577 62.100 -0.152 0.000 4.044 34 T CB -1.428 67.391 68.868 -0.081 0.000 2.284 34 T HN 0.436 nan 8.240 nan 0.000 0.395 35 V N 2.400 122.161 119.914 -0.255 0.000 3.040 35 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 35 V C -0.633 175.383 176.094 -0.130 0.000 1.115 35 V CA -0.807 61.344 62.300 -0.248 0.000 0.998 35 V CB 2.245 33.904 31.823 -0.275 0.000 1.042 35 V HN 0.898 nan 8.190 nan 0.000 0.433 36 E N 3.808 123.948 120.200 -0.101 0.000 2.129 36 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 36 E C -0.410 176.160 176.600 -0.049 0.000 0.900 36 E CA -0.469 55.893 56.400 -0.064 0.000 0.755 36 E CB 1.596 31.265 29.700 -0.052 0.000 1.117 36 E HN 0.642 nan 8.360 nan 0.000 0.410 37 R N 2.583 123.059 120.500 -0.040 0.000 3.006 37 R HA 0.385 4.725 4.340 -0.000 0.000 0.150 37 R C -0.373 175.914 176.300 -0.022 0.000 1.285 37 R CA -0.123 55.960 56.100 -0.029 0.000 0.813 37 R CB 0.459 30.743 30.300 -0.027 0.000 1.582 37 R HN 0.468 nan 8.270 nan 0.000 0.441 38 E N -0.952 119.238 120.200 -0.017 0.000 2.754 38 E HA 0.274 4.624 4.350 -0.000 0.000 0.224 38 E C -0.796 175.796 176.600 -0.013 0.000 0.851 38 E CA -0.487 55.905 56.400 -0.013 0.000 1.047 38 E CB 0.640 30.334 29.700 -0.010 0.000 1.584 38 E HN 0.359 nan 8.360 nan 0.000 0.429 39 D N -0.360 120.034 120.400 -0.010 0.000 2.636 39 D HA 0.122 4.762 4.640 -0.000 0.000 0.270 39 D C -0.807 175.489 176.300 -0.007 0.000 1.430 39 D CA 0.032 54.027 54.000 -0.009 0.000 0.796 39 D CB 0.351 41.146 40.800 -0.009 0.000 1.117 39 D HN 0.270 nan 8.370 nan 0.000 0.480 40 T N 1.159 115.709 114.554 -0.006 0.000 2.940 40 T HA 0.072 4.422 4.350 -0.000 0.000 0.309 40 T C -1.537 173.161 174.700 -0.003 0.000 1.056 40 T CA -0.860 61.238 62.100 -0.004 0.000 1.137 40 T CB 1.296 70.162 68.868 -0.003 0.000 0.976 40 T HN -0.033 nan 8.240 nan 0.000 0.547 41 P HA -0.193 nan 4.420 nan 0.000 0.217 41 P C 1.434 178.735 177.300 0.001 0.000 1.151 41 P CA 1.329 64.429 63.100 -0.000 0.000 0.849 41 P CB -0.009 31.692 31.700 0.001 0.000 0.787 42 A N -0.920 121.901 122.820 0.001 0.000 1.854 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 42 A C 2.145 179.729 177.584 -0.000 0.000 1.192 42 A CA 1.331 53.369 52.037 0.002 0.000 0.611 42 A CB -1.597 17.405 19.000 0.003 0.000 0.832 42 A HN 0.116 nan 8.150 nan 0.000 0.442 43 I N -0.543 120.026 120.570 -0.003 0.000 2.530 43 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 43 I C 2.261 178.373 176.117 -0.009 0.000 1.179 43 I CA 1.443 62.739 61.300 -0.006 0.000 1.440 43 I CB -0.195 37.800 38.000 -0.008 0.000 1.087 43 I HN 0.318 nan 8.210 nan 0.000 0.440 44 R N 0.128 120.624 120.500 -0.006 0.000 2.100 44 R HA 0.107 4.447 4.340 -0.000 0.000 0.220 44 R C 2.220 178.518 176.300 -0.004 0.000 1.091 44 R CA 1.392 57.488 56.100 -0.007 0.000 0.986 44 R CB -1.120 29.177 30.300 -0.004 0.000 0.888 44 R HN 0.307 nan 8.270 nan 0.000 0.444 45 G N 0.228 109.027 108.800 -0.001 0.000 2.408 45 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 45 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 45 G C 1.380 176.281 174.900 0.002 0.000 1.150 45 G CA 0.814 45.916 45.100 0.003 0.000 0.776 45 G HN 0.289 nan 8.290 nan 0.000 0.542 46 M N 0.372 119.970 119.600 -0.002 0.000 2.108 46 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 46 M C 2.392 178.680 176.300 -0.021 0.000 1.066 46 M CA 1.192 56.487 55.300 -0.008 0.000 1.107 46 M CB -0.244 32.351 32.600 -0.008 0.000 1.356 46 M HN 0.130 nan 8.290 nan 0.000 0.406 47 I N -0.037 120.520 120.570 -0.021 0.000 2.099 47 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 47 I C 2.161 178.266 176.117 -0.020 0.000 1.066 47 I CA 1.846 63.128 61.300 -0.030 0.000 1.324 47 I CB -1.939 36.046 38.000 -0.024 0.000 1.037 47 I HN 0.548 nan 8.210 nan 0.000 0.401 48 N N 0.975 119.673 118.700 -0.003 0.000 2.049 48 N HA -0.261 4.479 4.740 -0.000 0.000 0.198 48 N C 1.942 177.468 175.510 0.027 0.000 1.030 48 N CA 1.981 55.040 53.050 0.015 0.000 0.870 48 N CB 0.079 38.575 38.487 0.015 0.000 1.045 48 N HN 0.365 nan 8.380 nan 0.000 0.434 49 A N 0.813 123.640 122.820 0.011 0.000 1.869 49 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 49 A C 1.908 179.485 177.584 -0.011 0.000 1.203 49 A CA 2.376 54.415 52.037 0.003 0.000 0.638 49 A CB -1.029 17.965 19.000 -0.011 0.000 0.831 49 A HN 0.409 nan 8.150 nan 0.000 0.450 50 V N -1.357 118.517 119.914 -0.068 0.000 3.063 50 V HA 0.225 4.345 4.120 -0.000 0.000 0.379 50 V C 1.419 177.410 176.094 -0.171 0.000 1.310 50 V CA 0.587 62.796 62.300 -0.152 0.000 1.333 50 V CB -1.091 30.564 31.823 -0.280 0.000 1.331 50 V HN 0.627 nan 8.190 nan 0.000 0.527 51 S N 2.104 117.828 115.700 0.040 0.000 2.359 51 S HA -0.300 4.170 4.470 -0.000 0.000 0.223 51 S C 1.739 176.346 174.600 0.010 0.000 1.039 51 S CA 1.767 59.984 58.200 0.028 0.000 1.042 51 S CB -1.236 62.013 63.200 0.081 0.000 0.915 51 S HN 1.002 nan 8.310 nan 0.000 0.439 52 F N 1.176 121.104 119.950 -0.036 0.000 2.236 52 F HA 0.035 4.562 4.527 -0.000 0.000 0.302 52 F C 2.053 177.844 175.800 -0.016 0.000 1.073 52 F CA 0.629 58.619 58.000 -0.017 0.000 1.336 52 F CB -0.808 38.190 39.000 -0.004 0.000 1.040 52 F HN 0.157 nan 8.300 nan 0.000 0.507 53 M N 0.809 119.809 119.600 -1.000 0.000 2.206 53 M HA 0.097 4.577 4.480 -0.000 0.000 0.249 53 M C 1.044 177.144 176.300 -0.335 0.000 1.125 53 M CA 0.816 55.662 55.300 -0.757 0.000 1.166 53 M CB -0.256 31.804 32.600 -0.900 0.000 1.266 53 M HN 0.032 nan 8.290 nan 0.000 0.445 54 V N 0.689 120.440 119.914 -0.272 0.000 3.367 54 V HA -0.010 4.110 4.120 -0.000 0.000 0.304 54 V C -0.090 175.944 176.094 -0.101 0.000 1.131 54 V CA -0.164 62.047 62.300 -0.148 0.000 1.233 54 V CB -0.007 31.747 31.823 -0.115 0.000 1.021 54 V HN 0.400 nan 8.190 nan 0.000 0.497 55 K N 1.964 122.322 120.400 -0.070 0.000 2.572 55 K HA 0.549 4.869 4.320 -0.000 0.000 0.244 55 K C -1.061 175.515 176.600 -0.040 0.000 0.965 55 K CA -0.664 55.594 56.287 -0.047 0.000 0.943 55 K CB 1.613 34.089 32.500 -0.040 0.000 1.154 55 K HN 0.746 nan 8.250 nan 0.000 0.447 56 V N 2.575 122.469 119.914 -0.033 0.000 2.843 56 V HA 0.123 4.243 4.120 -0.000 0.000 0.305 56 V C 0.288 176.367 176.094 -0.025 0.000 1.065 56 V CA 0.171 62.454 62.300 -0.028 0.000 1.116 56 V CB 1.106 32.917 31.823 -0.021 0.000 0.968 56 V HN 0.721 nan 8.190 nan 0.000 0.487 57 E N 2.235 122.420 120.200 -0.025 0.000 2.551 57 E HA 0.295 4.644 4.350 -0.000 0.000 0.321 57 E C -0.567 176.020 176.600 -0.022 0.000 0.975 57 E CA -0.533 55.853 56.400 -0.023 0.000 0.784 57 E CB 1.226 30.911 29.700 -0.026 0.000 1.493 57 E HN 0.804 nan 8.360 nan 0.000 0.385 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 58 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440