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 3og0_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 18.999 19.000 -0.001 0.000 0.831 2 K N 0.277 120.676 120.400 -0.002 0.000 0.920 2 K HA -0.184 4.136 4.320 -0.000 0.000 0.792 2 K C 0.423 177.021 176.600 -0.002 0.000 1.965 2 K CA 1.237 57.523 56.287 -0.003 0.000 1.409 2 K CB -1.114 31.384 32.500 -0.003 0.000 2.594 2 K HN 0.997 nan 8.250 nan 0.000 0.329 3 T N -1.158 113.394 114.554 -0.003 0.000 3.434 3 T HA 0.219 4.569 4.350 -0.000 0.000 0.279 3 T C -0.404 174.294 174.700 -0.004 0.000 0.955 3 T CA 0.181 62.279 62.100 -0.003 0.000 1.048 3 T CB 0.278 69.146 68.868 -0.001 0.000 1.186 3 T HN 0.522 nan 8.240 nan 0.000 0.485 4 I N 2.004 122.570 120.570 -0.006 0.000 9.095 4 I HA -0.181 3.989 4.170 -0.000 0.000 0.126 4 I C -0.358 175.753 176.117 -0.010 0.000 1.859 4 I CA 0.503 61.797 61.300 -0.009 0.000 2.052 4 I CB -0.315 37.679 38.000 -0.009 0.000 3.938 4 I HN 0.370 nan 8.210 nan 0.000 0.174 5 K N 5.174 125.566 120.400 -0.014 0.000 2.203 5 K HA 0.777 5.097 4.320 -0.000 0.000 0.251 5 K C -0.505 176.083 176.600 -0.020 0.000 0.944 5 K CA -0.958 55.319 56.287 -0.017 0.000 0.829 5 K CB 2.348 34.833 32.500 -0.025 0.000 1.125 5 K HN 0.309 nan 8.250 nan 0.000 0.430 6 I N 1.392 121.951 120.570 -0.017 0.000 2.607 6 I HA 0.429 4.599 4.170 -0.000 0.000 0.305 6 I C 0.004 176.106 176.117 -0.026 0.000 0.995 6 I CA -0.522 60.764 61.300 -0.023 0.000 1.148 6 I CB 1.699 39.688 38.000 -0.018 0.000 1.323 6 I HN 0.626 nan 8.210 nan 0.000 0.461 7 T N 3.035 117.569 114.554 -0.033 0.000 2.932 7 T HA 0.235 4.585 4.350 -0.000 0.000 0.318 7 T C 0.378 175.053 174.700 -0.041 0.000 1.265 7 T CA -0.460 61.620 62.100 -0.032 0.000 1.036 7 T CB 2.836 71.683 68.868 -0.034 0.000 1.209 7 T HN 0.613 nan 8.240 nan 0.000 0.484 8 Q N 1.039 120.819 119.800 -0.034 0.000 2.036 8 Q HA -0.014 4.326 4.340 -0.000 0.000 0.195 8 Q C 1.559 177.532 176.000 -0.044 0.000 0.971 8 Q CA 2.158 57.933 55.803 -0.046 0.000 0.826 8 Q CB 0.015 28.737 28.738 -0.028 0.000 0.896 8 Q HN 1.123 nan 8.270 nan 0.000 0.449 9 T N -3.472 111.068 114.554 -0.023 0.000 9.639 9 T HA -0.302 4.048 4.350 -0.000 0.000 0.362 9 T C 0.113 174.815 174.700 0.004 0.000 1.812 9 T CA 1.587 63.681 62.100 -0.010 0.000 2.782 9 T CB -1.236 67.625 68.868 -0.012 0.000 2.606 9 T HN 0.411 nan 8.240 nan 0.000 1.105 10 R N 1.222 121.723 120.500 0.002 0.000 2.522 10 R HA 0.553 4.893 4.340 -0.000 0.000 0.283 10 R C -0.229 176.086 176.300 0.024 0.000 1.074 10 R CA 0.003 56.120 56.100 0.028 0.000 0.925 10 R CB 2.022 32.362 30.300 0.066 0.000 1.205 10 R HN 0.513 nan 8.270 nan 0.000 0.436 11 S N 1.371 117.090 115.700 0.033 0.000 2.546 11 S HA 0.069 4.539 4.470 -0.000 0.000 0.290 11 S C 0.951 175.580 174.600 0.048 0.000 1.290 11 S CA -0.053 58.166 58.200 0.032 0.000 1.069 11 S CB 1.393 64.612 63.200 0.031 0.000 0.846 11 S HN 0.741 nan 8.310 nan 0.000 0.495 12 A N 4.552 127.395 122.820 0.039 0.000 2.359 12 A HA 0.296 4.616 4.320 -0.000 0.000 0.240 12 A C 1.322 178.948 177.584 0.070 0.000 1.306 12 A CA -0.419 51.653 52.037 0.059 0.000 0.898 12 A CB -0.860 18.161 19.000 0.035 0.000 0.956 12 A HN 0.912 nan 8.150 nan 0.000 0.497 13 I N 0.028 120.634 120.570 0.059 0.000 2.043 13 I HA -0.235 3.935 4.170 -0.000 0.000 0.223 13 I C 2.579 178.730 176.117 0.057 0.000 1.026 13 I CA 1.642 62.971 61.300 0.049 0.000 1.326 13 I CB -0.903 37.120 38.000 0.039 0.000 1.060 13 I HN 0.383 nan 8.210 nan 0.000 0.386 14 G N 0.643 109.479 108.800 0.059 0.000 2.708 14 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.210 14 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.210 14 G C 0.805 175.747 174.900 0.071 0.000 1.141 14 G CA 0.020 45.152 45.100 0.053 0.000 0.788 14 G HN 0.132 nan 8.290 nan 0.000 0.531 15 R N -0.441 120.126 120.500 0.113 0.000 2.801 15 R HA 0.311 4.651 4.340 -0.000 0.000 0.273 15 R C 0.923 177.279 176.300 0.094 0.000 1.080 15 R CA -0.610 55.593 56.100 0.172 0.000 1.197 15 R CB 0.105 30.580 30.300 0.292 0.000 1.109 15 R HN -0.028 nan 8.270 nan 0.000 0.535 16 L N 2.525 123.771 121.223 0.037 0.000 2.473 16 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 16 L C -1.297 175.535 176.870 -0.062 0.000 1.215 16 L CA -1.327 53.450 54.840 -0.104 0.000 0.823 16 L CB -0.027 41.828 42.059 -0.340 0.000 1.099 16 L HN 0.435 nan 8.230 nan 0.000 0.483 17 P HA -0.089 nan 4.420 nan 0.000 0.220 17 P C 1.425 178.716 177.300 -0.014 0.000 1.148 17 P CA 1.104 64.192 63.100 -0.020 0.000 0.803 17 P CB 0.257 31.944 31.700 -0.022 0.000 0.782 18 K N -1.496 118.866 120.400 -0.062 0.000 2.228 18 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 18 K C 1.878 178.538 176.600 0.100 0.000 1.051 18 K CA 0.955 57.232 56.287 -0.016 0.000 0.960 18 K CB -0.094 32.372 32.500 -0.056 0.000 0.743 18 K HN 0.169 nan 8.250 nan 0.000 0.458 19 H N 0.614 119.710 119.070 0.044 0.000 2.317 19 H HA 0.017 4.573 4.556 -0.000 0.000 0.304 19 H C 1.682 177.015 175.328 0.009 0.000 1.067 19 H CA 1.113 57.181 56.048 0.034 0.000 1.352 19 H CB -0.122 29.691 29.762 0.084 0.000 1.398 19 H HN 0.085 nan 8.280 nan 0.000 0.510 20 K N 0.613 121.103 120.400 0.150 0.000 2.127 20 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 20 K C 2.308 178.938 176.600 0.051 0.000 1.047 20 K CA 1.370 57.703 56.287 0.076 0.000 0.927 20 K CB -0.100 32.432 32.500 0.053 0.000 0.716 20 K HN 0.211 nan 8.250 nan 0.000 0.450 21 A N 1.181 124.033 122.820 0.054 0.000 1.855 21 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 21 A C 2.367 179.971 177.584 0.033 0.000 1.191 21 A CA 2.235 54.294 52.037 0.036 0.000 0.613 21 A CB -1.312 17.708 19.000 0.032 0.000 0.829 21 A HN 0.500 nan 8.150 nan 0.000 0.442 22 T N -2.043 112.540 114.554 0.049 0.000 2.849 22 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 22 T C 1.656 176.356 174.700 0.001 0.000 1.066 22 T CA 1.540 63.656 62.100 0.027 0.000 1.130 22 T CB -0.344 68.544 68.868 0.034 0.000 0.864 22 T HN 0.081 nan 8.240 nan 0.000 0.481 23 L N 0.187 121.410 121.223 -0.000 0.000 2.044 23 L HA 0.189 4.529 4.340 -0.000 0.000 0.205 23 L C 2.545 179.411 176.870 -0.006 0.000 1.075 23 L CA 1.036 55.867 54.840 -0.015 0.000 0.747 23 L CB -1.626 40.423 42.059 -0.017 0.000 0.903 23 L HN 0.289 nan 8.230 nan 0.000 0.435 24 L N 0.072 121.297 121.223 0.003 0.000 2.197 24 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 24 L C 2.439 179.308 176.870 -0.002 0.000 1.095 24 L CA 1.892 56.732 54.840 0.001 0.000 0.764 24 L CB -1.774 40.289 42.059 0.005 0.000 0.897 24 L HN 0.309 nan 8.230 nan 0.000 0.436 25 G N -1.960 106.840 108.800 -0.000 0.000 2.492 25 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.214 25 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.214 25 G C 1.560 176.457 174.900 -0.005 0.000 1.147 25 G CA -0.035 45.065 45.100 -0.002 0.000 0.809 25 G HN 0.352 nan 8.290 nan 0.000 0.533 26 L N 0.517 121.734 121.223 -0.009 0.000 2.558 26 L HA 0.275 4.615 4.340 -0.000 0.000 0.225 26 L C 1.547 178.413 176.870 -0.007 0.000 1.128 26 L CA 0.345 55.178 54.840 -0.010 0.000 0.868 26 L CB -0.087 41.961 42.059 -0.019 0.000 1.006 26 L HN 0.275 nan 8.230 nan 0.000 0.454 27 G N 2.014 110.808 108.800 -0.010 0.000 2.438 27 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.272 27 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.272 27 G C -0.382 174.511 174.900 -0.012 0.000 0.991 27 G CA 0.324 45.415 45.100 -0.015 0.000 1.348 27 G HN 0.383 nan 8.290 nan 0.000 0.483 28 L N -1.480 119.738 121.223 -0.008 0.000 2.639 28 L HA 0.708 5.048 4.340 -0.000 0.000 0.264 28 L C 0.437 177.308 176.870 0.002 0.000 0.948 28 L CA -1.448 53.395 54.840 0.006 0.000 0.912 28 L CB 0.989 43.060 42.059 0.019 0.000 1.294 28 L HN 0.145 nan 8.230 nan 0.000 0.412 29 R N 1.824 122.325 120.500 0.002 0.000 2.009 29 R HA 0.333 4.673 4.340 -0.000 0.000 0.213 29 R C 0.552 176.859 176.300 0.011 0.000 1.297 29 R CA 0.380 56.481 56.100 0.002 0.000 1.008 29 R CB -0.103 30.194 30.300 -0.006 0.000 0.852 29 R HN 0.619 nan 8.270 nan 0.000 0.475 30 R N 1.261 121.773 120.500 0.019 0.000 3.151 30 R HA 0.071 4.411 4.340 -0.000 0.000 0.283 30 R C 0.387 176.700 176.300 0.022 0.000 1.140 30 R CA -0.002 56.111 56.100 0.022 0.000 1.162 30 R CB -0.349 29.969 30.300 0.030 0.000 1.121 30 R HN 0.352 nan 8.270 nan 0.000 0.552 31 I N -0.981 119.600 120.570 0.018 0.000 2.593 31 I HA 0.237 4.407 4.170 -0.000 0.000 0.304 31 I C 0.270 176.394 176.117 0.012 0.000 1.176 31 I CA 0.140 61.446 61.300 0.011 0.000 1.533 31 I CB -0.772 37.233 38.000 0.008 0.000 1.492 31 I HN 0.676 nan 8.210 nan 0.000 0.704 32 G N 4.533 113.342 108.800 0.016 0.000 2.686 32 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.211 32 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.211 32 G C 0.252 175.176 174.900 0.039 0.000 0.829 32 G CA 0.433 45.543 45.100 0.017 0.000 0.993 32 G HN 1.082 nan 8.290 nan 0.000 0.330 33 H N 1.449 120.510 119.070 -0.016 0.000 2.567 33 H HA 0.112 4.668 4.556 -0.000 0.000 0.276 33 H C 1.825 177.145 175.328 -0.013 0.000 1.016 33 H CA 1.936 57.976 56.048 -0.013 0.000 1.186 33 H CB 0.101 29.856 29.762 -0.012 0.000 1.351 33 H HN 1.223 nan 8.280 nan 0.000 0.605 34 T N -0.867 113.637 114.554 -0.084 0.000 3.886 34 T HA -0.214 4.136 4.350 -0.000 0.000 0.371 34 T C 0.027 174.672 174.700 -0.093 0.000 0.760 34 T CA 0.524 62.557 62.100 -0.112 0.000 1.966 34 T CB -2.401 66.371 68.868 -0.160 0.000 1.793 34 T HN 0.295 nan 8.240 nan 0.000 0.798 35 V N 1.075 121.005 119.914 0.027 0.000 2.555 35 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 35 V C 0.743 176.861 176.094 0.040 0.000 1.044 35 V CA -0.235 62.130 62.300 0.108 0.000 1.026 35 V CB 1.408 33.322 31.823 0.151 0.000 0.981 35 V HN 0.579 nan 8.190 nan 0.000 0.480 36 E N 5.970 126.194 120.200 0.040 0.000 2.115 36 E HA 0.327 4.677 4.350 -0.000 0.000 0.282 36 E C 0.258 176.871 176.600 0.022 0.000 0.987 36 E CA -0.514 55.896 56.400 0.018 0.000 0.797 36 E CB 1.175 30.881 29.700 0.011 0.000 1.086 36 E HN 0.741 nan 8.360 nan 0.000 0.397 37 R N 3.468 123.975 120.500 0.012 0.000 2.013 37 R HA 0.309 4.649 4.340 -0.000 0.000 0.198 37 R C 0.055 176.358 176.300 0.005 0.000 1.407 37 R CA 0.605 56.710 56.100 0.009 0.000 1.140 37 R CB 0.513 30.816 30.300 0.004 0.000 1.011 37 R HN 0.606 nan 8.270 nan 0.000 0.472 38 E N -1.700 118.501 120.200 0.001 0.000 2.209 38 E HA 0.062 4.412 4.350 -0.000 0.000 0.255 38 E C -1.739 174.859 176.600 -0.002 0.000 1.417 38 E CA -0.330 56.070 56.400 -0.000 0.000 0.922 38 E CB 0.745 30.445 29.700 0.000 0.000 1.520 38 E HN 0.139 nan 8.360 nan 0.000 0.464 39 D N 0.849 121.247 120.400 -0.002 0.000 2.861 39 D HA 0.255 4.895 4.640 -0.000 0.000 0.357 39 D C -1.212 175.087 176.300 -0.002 0.000 1.250 39 D CA 0.000 53.999 54.000 -0.003 0.000 0.802 39 D CB 0.235 41.033 40.800 -0.003 0.000 1.141 39 D HN 0.200 nan 8.370 nan 0.000 0.489 40 T N 1.136 115.688 114.554 -0.002 0.000 2.856 40 T HA 0.247 4.597 4.350 -0.000 0.000 0.292 40 T C -1.610 173.089 174.700 -0.002 0.000 0.980 40 T CA -1.357 60.742 62.100 -0.001 0.000 1.091 40 T CB 1.796 70.663 68.868 -0.001 0.000 0.936 40 T HN -0.016 nan 8.240 nan 0.000 0.503 41 P HA -0.111 nan 4.420 nan 0.000 0.222 41 P C 1.197 178.497 177.300 0.000 0.000 1.142 41 P CA 0.637 63.737 63.100 -0.000 0.000 0.788 41 P CB 0.057 31.758 31.700 0.001 0.000 0.767 42 A N 0.644 123.464 122.820 0.000 0.000 1.825 42 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 42 A C 1.861 179.445 177.584 -0.001 0.000 1.206 42 A CA 2.048 54.086 52.037 0.001 0.000 0.609 42 A CB -1.656 17.345 19.000 0.001 0.000 0.851 42 A HN 0.237 nan 8.150 nan 0.000 0.445 43 I N -1.733 118.836 120.570 -0.003 0.000 2.916 43 I HA 0.028 4.198 4.170 -0.000 0.000 0.267 43 I C 1.910 178.022 176.117 -0.009 0.000 1.263 43 I CA 1.787 63.083 61.300 -0.006 0.000 1.471 43 I CB -0.555 37.441 38.000 -0.005 0.000 1.089 43 I HN 0.329 nan 8.210 nan 0.000 0.468 44 R N 0.970 121.466 120.500 -0.007 0.000 2.312 44 R HA 0.236 4.576 4.340 -0.000 0.000 0.205 44 R C 2.027 178.323 176.300 -0.007 0.000 0.904 44 R CA 0.637 56.731 56.100 -0.009 0.000 1.052 44 R CB -0.162 30.134 30.300 -0.007 0.000 1.014 44 R HN 0.440 nan 8.270 nan 0.000 0.503 45 G N 0.103 108.901 108.800 -0.004 0.000 2.683 45 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.213 45 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.213 45 G C 1.237 176.137 174.900 0.000 0.000 1.142 45 G CA -0.065 45.036 45.100 0.001 0.000 0.793 45 G HN 0.189 nan 8.290 nan 0.000 0.534 46 M N 0.340 119.937 119.600 -0.006 0.000 2.236 46 M HA 0.153 4.633 4.480 -0.000 0.000 0.266 46 M C 2.327 178.609 176.300 -0.031 0.000 1.070 46 M CA 0.588 55.882 55.300 -0.010 0.000 1.137 46 M CB -0.187 32.406 32.600 -0.012 0.000 1.378 46 M HN 0.062 nan 8.290 nan 0.000 0.426 47 I N 1.984 122.533 120.570 -0.035 0.000 2.069 47 I HA -0.368 3.801 4.170 -0.000 0.000 0.237 47 I C 2.326 178.409 176.117 -0.056 0.000 1.053 47 I CA 1.988 63.256 61.300 -0.054 0.000 1.311 47 I CB -1.665 36.311 38.000 -0.040 0.000 1.030 47 I HN 0.496 nan 8.210 nan 0.000 0.398 48 N N 2.412 121.096 118.700 -0.026 0.000 2.247 48 N HA -0.218 4.522 4.740 -0.000 0.000 0.189 48 N C 1.605 177.113 175.510 -0.004 0.000 1.009 48 N CA 2.018 55.063 53.050 -0.008 0.000 0.872 48 N CB -0.550 37.942 38.487 0.007 0.000 0.980 48 N HN 0.405 nan 8.380 nan 0.000 0.436 49 A N 0.769 123.579 122.820 -0.017 0.000 1.873 49 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 49 A C 1.925 179.432 177.584 -0.128 0.000 1.186 49 A CA 1.944 53.978 52.037 -0.005 0.000 0.616 49 A CB -0.536 18.476 19.000 0.020 0.000 0.823 49 A HN 0.428 nan 8.150 nan 0.000 0.442 50 V N -1.219 118.548 119.914 -0.244 0.000 2.933 50 V HA 0.206 4.326 4.120 -0.000 0.000 0.374 50 V C 1.334 177.093 176.094 -0.558 0.000 1.321 50 V CA 0.470 62.441 62.300 -0.548 0.000 1.290 50 V CB -0.904 30.652 31.823 -0.445 0.000 1.346 50 V HN 0.552 nan 8.190 nan 0.000 0.560 51 S N 1.540 117.069 115.700 -0.284 0.000 2.382 51 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 51 S C 1.527 176.047 174.600 -0.134 0.000 1.027 51 S CA 1.576 59.691 58.200 -0.142 0.000 0.991 51 S CB -1.041 62.156 63.200 -0.004 0.000 0.823 51 S HN 0.912 nan 8.310 nan 0.000 0.469 52 F N 1.291 121.198 119.950 -0.072 0.000 2.788 52 F HA 0.445 4.972 4.527 0.000 0.000 0.300 52 F C 0.923 176.697 175.800 -0.043 0.000 1.229 52 F CA -0.426 57.545 58.000 -0.048 0.000 1.446 52 F CB -1.041 37.934 39.000 -0.041 0.000 1.118 52 F HN 0.124 nan 8.300 nan 0.000 0.579 53 M N 1.665 121.028 119.600 -0.396 0.000 4.145 53 M HA 0.390 4.870 4.480 -0.000 0.000 0.493 53 M C -1.172 175.008 176.300 -0.201 0.000 1.957 53 M CA -0.375 54.761 55.300 -0.273 0.000 0.584 53 M CB 1.512 33.879 32.600 -0.389 0.000 1.446 53 M HN -0.071 nan 8.290 nan 0.000 0.557 54 V N -2.109 117.723 119.914 -0.138 0.000 2.716 54 V HA 0.543 4.663 4.120 -0.000 0.000 0.284 54 V C -0.988 175.071 176.094 -0.059 0.000 1.129 54 V CA -0.714 61.527 62.300 -0.099 0.000 0.926 54 V CB 1.734 33.487 31.823 -0.116 0.000 1.051 54 V HN 0.320 nan 8.190 nan 0.000 0.458 55 K N 2.890 123.265 120.400 -0.043 0.000 2.205 55 K HA 0.699 5.019 4.320 -0.000 0.000 0.279 55 K C -0.849 175.733 176.600 -0.029 0.000 1.027 55 K CA -0.309 55.961 56.287 -0.029 0.000 0.932 55 K CB 1.829 34.315 32.500 -0.023 0.000 1.032 55 K HN 0.755 nan 8.250 nan 0.000 0.466 56 V N 3.770 123.670 119.914 -0.023 0.000 2.417 56 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 56 V C -0.014 176.070 176.094 -0.017 0.000 1.024 56 V CA -0.824 61.464 62.300 -0.021 0.000 0.861 56 V CB 1.460 33.272 31.823 -0.020 0.000 0.985 56 V HN 0.732 nan 8.190 nan 0.000 0.436 57 E N 2.905 123.094 120.200 -0.018 0.000 2.151 57 E HA 0.498 4.848 4.350 -0.000 0.000 0.275 57 E C -0.700 175.892 176.600 -0.013 0.000 0.936 57 E CA -0.476 55.915 56.400 -0.016 0.000 0.777 57 E CB 1.608 31.296 29.700 -0.019 0.000 1.108 57 E HN 0.736 nan 8.360 nan 0.000 0.401 58 E N 0.000 120.193 120.200 -0.011 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 58 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440