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 2aw4_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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 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 -0.148 120.250 120.400 -0.003 0.000 5.230 2 K HA -0.129 4.191 4.320 0.000 0.000 0.331 2 K C 0.194 176.789 176.600 -0.009 0.000 0.863 2 K CA 1.029 57.312 56.287 -0.006 0.000 1.030 2 K CB -0.973 31.525 32.500 -0.004 0.000 1.845 2 K HN 0.876 nan 8.250 nan 0.000 0.404 3 T N 1.149 115.697 114.554 -0.011 0.000 3.151 3 T HA 0.124 4.474 4.350 0.000 0.000 0.257 3 T C 0.286 174.975 174.700 -0.019 0.000 0.872 3 T CA -0.185 61.906 62.100 -0.015 0.000 0.873 3 T CB 0.261 69.122 68.868 -0.012 0.000 1.272 3 T HN 0.488 nan 8.240 nan 0.000 0.543 4 I N 3.890 124.451 120.570 -0.016 0.000 2.872 4 I HA 0.132 4.302 4.170 0.000 0.000 0.287 4 I C -0.913 175.191 176.117 -0.022 0.000 1.197 4 I CA 0.689 61.979 61.300 -0.016 0.000 1.390 4 I CB -0.308 37.685 38.000 -0.012 0.000 1.400 4 I HN 0.357 nan 8.210 nan 0.000 0.544 5 K N 7.543 127.926 120.400 -0.028 0.000 6.320 5 K HA -0.074 4.246 4.320 0.000 0.000 0.744 5 K C -0.935 175.639 176.600 -0.043 0.000 1.766 5 K CA 0.375 56.641 56.287 -0.034 0.000 1.669 5 K CB -0.850 31.634 32.500 -0.026 0.000 2.014 5 K HN 0.648 nan 8.250 nan 0.000 0.322 6 I N -0.859 119.675 120.570 -0.061 0.000 2.569 6 I HA 0.536 4.706 4.170 0.000 0.000 0.290 6 I C -0.215 175.845 176.117 -0.095 0.000 1.088 6 I CA -0.467 60.793 61.300 -0.066 0.000 1.047 6 I CB 1.920 39.885 38.000 -0.059 0.000 1.237 6 I HN 0.400 nan 8.210 nan 0.000 0.421 7 T N 4.171 118.676 114.554 -0.081 0.000 2.859 7 T HA 0.267 4.617 4.350 0.000 0.000 0.281 7 T C 0.027 174.683 174.700 -0.073 0.000 1.005 7 T CA -0.193 61.853 62.100 -0.090 0.000 1.025 7 T CB 1.427 70.262 68.868 -0.054 0.000 0.977 7 T HN 0.744 nan 8.240 nan 0.000 0.458 8 Q N 2.116 121.874 119.800 -0.071 0.000 2.394 8 Q HA -0.016 4.324 4.340 0.000 0.000 0.303 8 Q C 1.185 177.172 176.000 -0.022 0.000 1.117 8 Q CA 0.654 56.438 55.803 -0.032 0.000 0.966 8 Q CB 0.774 29.514 28.738 0.004 0.000 1.275 8 Q HN 0.989 nan 8.270 nan 0.000 0.429 9 T N 1.847 116.393 114.554 -0.014 0.000 3.374 9 T HA -0.064 4.286 4.350 0.000 0.000 0.212 9 T C 0.030 174.727 174.700 -0.006 0.000 0.981 9 T CA 0.931 63.019 62.100 -0.021 0.000 2.269 9 T CB 0.196 69.055 68.868 -0.014 0.000 1.403 9 T HN 0.671 nan 8.240 nan 0.000 0.350 10 R N -0.014 120.492 120.500 0.010 0.000 3.090 10 R HA 0.418 4.758 4.340 0.000 0.000 0.264 10 R C -1.853 174.465 176.300 0.030 0.000 1.380 10 R CA 0.283 56.394 56.100 0.018 0.000 0.952 10 R CB 0.344 30.648 30.300 0.007 0.000 1.428 10 R HN 0.560 nan 8.270 nan 0.000 0.371 11 S N 2.075 117.804 115.700 0.047 0.000 2.570 11 S HA 0.708 5.178 4.470 0.000 0.000 0.286 11 S C -0.494 174.161 174.600 0.090 0.000 1.143 11 S CA 0.002 58.239 58.200 0.061 0.000 0.921 11 S CB 1.229 64.465 63.200 0.060 0.000 1.108 11 S HN 0.675 nan 8.310 nan 0.000 0.456 12 A N 4.349 127.216 122.820 0.078 0.000 2.933 12 A HA 0.629 4.949 4.320 0.000 0.000 0.186 12 A C 0.172 177.850 177.584 0.157 0.000 2.018 12 A CA -0.211 51.875 52.037 0.081 0.000 0.978 12 A CB -0.213 18.818 19.000 0.052 0.000 1.847 12 A HN 0.766 nan 8.150 nan 0.000 0.825 13 I N 0.111 120.767 120.570 0.144 0.000 2.312 13 I HA 0.436 4.606 4.170 0.000 0.000 0.291 13 I C 1.012 177.219 176.117 0.151 0.000 1.031 13 I CA 0.975 62.432 61.300 0.262 0.000 1.293 13 I CB -0.063 38.031 38.000 0.157 0.000 1.403 13 I HN 0.751 nan 8.210 nan 0.000 0.484 14 G N 6.917 115.777 108.800 0.101 0.000 2.509 14 G HA2 0.030 3.990 3.960 0.000 0.000 0.175 14 G HA3 0.030 3.990 3.960 0.000 0.000 0.175 14 G C 0.678 175.535 174.900 -0.072 0.000 1.539 14 G CA -0.360 44.745 45.100 0.009 0.000 0.665 14 G HN 0.387 nan 8.290 nan 0.000 1.105 15 R N 0.195 120.561 120.500 -0.224 0.000 2.995 15 R HA 0.473 4.813 4.340 0.000 0.000 0.287 15 R C 0.820 177.012 176.300 -0.180 0.000 1.168 15 R CA 0.057 55.996 56.100 -0.269 0.000 1.183 15 R CB -0.244 29.763 30.300 -0.489 0.000 1.157 15 R HN 0.215 nan 8.270 nan 0.000 0.577 16 L N -1.274 119.870 121.223 -0.133 0.000 2.862 16 L HA 0.247 4.587 4.340 0.000 0.000 0.169 16 L C -0.796 176.053 176.870 -0.035 0.000 1.164 16 L CA 0.183 54.990 54.840 -0.055 0.000 0.858 16 L CB -1.533 40.506 42.059 -0.034 0.000 1.329 16 L HN 0.519 nan 8.230 nan 0.000 0.514 17 P HA 0.159 nan 4.420 nan 0.000 0.269 17 P C 0.831 178.129 177.300 -0.003 0.000 1.231 17 P CA 0.496 63.591 63.100 -0.007 0.000 0.865 17 P CB 0.572 32.269 31.700 -0.005 0.000 1.243 18 K N -0.246 120.129 120.400 -0.043 0.000 2.362 18 K HA -0.107 4.213 4.320 0.000 0.000 0.200 18 K C 1.813 178.434 176.600 0.035 0.000 1.046 18 K CA 0.855 57.128 56.287 -0.024 0.000 0.952 18 K CB -0.543 31.924 32.500 -0.056 0.000 0.753 18 K HN 0.424 nan 8.250 nan 0.000 0.466 19 H N 0.697 119.773 119.070 0.010 0.000 2.456 19 H HA -0.068 4.488 4.556 0.000 0.000 0.296 19 H C 1.859 177.193 175.328 0.010 0.000 1.079 19 H CA 0.953 57.008 56.048 0.011 0.000 1.322 19 H CB 0.296 30.065 29.762 0.011 0.000 1.388 19 H HN 0.060 nan 8.280 nan 0.000 0.538 20 K N 0.148 120.629 120.400 0.135 0.000 2.103 20 K HA -0.014 4.306 4.320 0.000 0.000 0.204 20 K C 2.264 178.899 176.600 0.058 0.000 1.052 20 K CA 0.779 57.112 56.287 0.075 0.000 0.945 20 K CB 0.128 32.659 32.500 0.052 0.000 0.722 20 K HN 0.198 nan 8.250 nan 0.000 0.443 21 A N 0.519 123.372 122.820 0.055 0.000 2.070 21 A HA -0.152 4.168 4.320 0.000 0.000 0.220 21 A C 1.904 179.513 177.584 0.042 0.000 1.159 21 A CA 2.133 54.193 52.037 0.039 0.000 0.656 21 A CB -0.594 18.423 19.000 0.028 0.000 0.800 21 A HN 0.522 nan 8.150 nan 0.000 0.453 22 T N -3.563 111.031 114.554 0.067 0.000 3.257 22 T HA 0.237 4.587 4.350 0.000 0.000 0.176 22 T C 1.693 176.426 174.700 0.055 0.000 0.892 22 T CA 0.384 62.520 62.100 0.061 0.000 1.147 22 T CB -0.811 68.106 68.868 0.082 0.000 1.840 22 T HN 0.085 nan 8.240 nan 0.000 0.375 23 L N 1.378 122.640 121.223 0.066 0.000 1.978 23 L HA -0.071 4.269 4.340 0.000 0.000 0.218 23 L C 2.886 179.764 176.870 0.014 0.000 1.075 23 L CA 1.747 56.600 54.840 0.021 0.000 0.767 23 L CB -1.169 40.853 42.059 -0.062 0.000 0.890 23 L HN 0.302 nan 8.230 nan 0.000 0.434 24 L N -0.812 120.420 121.223 0.015 0.000 2.376 24 L HA -0.001 4.339 4.340 0.000 0.000 0.219 24 L C 2.201 179.084 176.870 0.023 0.000 1.133 24 L CA 0.740 55.588 54.840 0.014 0.000 0.816 24 L CB -0.758 41.314 42.059 0.021 0.000 0.933 24 L HN 0.334 nan 8.230 nan 0.000 0.449 25 G N -0.362 108.456 108.800 0.030 0.000 2.598 25 G HA2 0.054 4.014 3.960 0.000 0.000 0.225 25 G HA3 0.054 4.014 3.960 0.000 0.000 0.225 25 G C 1.298 176.211 174.900 0.021 0.000 1.631 25 G CA -0.254 44.861 45.100 0.025 0.000 0.821 25 G HN 0.029 nan 8.290 nan 0.000 0.610 26 L N 0.848 122.082 121.223 0.019 0.000 2.103 26 L HA -0.000 4.340 4.340 0.000 0.000 0.215 26 L C 1.898 178.775 176.870 0.011 0.000 1.080 26 L CA 1.488 56.333 54.840 0.008 0.000 0.764 26 L CB -0.450 41.608 42.059 -0.003 0.000 0.890 26 L HN 0.632 nan 8.230 nan 0.000 0.435 27 G N -0.452 108.365 108.800 0.028 0.000 2.327 27 G HA2 -0.137 3.823 3.960 0.000 0.000 0.159 27 G HA3 -0.137 3.823 3.960 0.000 0.000 0.159 27 G C -0.694 174.275 174.900 0.115 0.000 1.056 27 G CA -0.669 44.468 45.100 0.061 0.000 0.751 27 G HN 0.049 nan 8.290 nan 0.000 0.488 28 L N 0.715 121.992 121.223 0.091 0.000 2.322 28 L HA 0.790 5.130 4.340 0.000 0.000 0.281 28 L C 0.590 177.587 176.870 0.212 0.000 1.014 28 L CA -0.577 54.357 54.840 0.157 0.000 0.815 28 L CB 1.555 43.622 42.059 0.013 0.000 1.247 28 L HN 0.288 nan 8.230 nan 0.000 0.421 29 R N 4.111 124.831 120.500 0.368 0.000 2.532 29 R HA 0.744 5.084 4.340 0.000 0.000 0.297 29 R C -0.892 175.453 176.300 0.076 0.000 0.984 29 R CA -1.076 55.083 56.100 0.100 0.000 0.884 29 R CB 2.191 32.480 30.300 -0.018 0.000 1.182 29 R HN 0.573 nan 8.270 nan 0.000 0.442 30 R N 0.636 121.159 120.500 0.038 0.000 3.286 30 R HA -0.160 4.180 4.340 0.000 0.000 0.524 30 R C 0.617 176.958 176.300 0.068 0.000 0.855 30 R CA 0.560 56.680 56.100 0.032 0.000 1.580 30 R CB -0.543 29.763 30.300 0.009 0.000 2.083 30 R HN 0.732 nan 8.270 nan 0.000 0.541 31 I N -0.095 120.504 120.570 0.048 0.000 3.327 31 I HA 0.298 4.468 4.170 0.000 0.000 0.280 31 I C 1.495 177.646 176.117 0.057 0.000 1.207 31 I CA 1.148 62.476 61.300 0.047 0.000 1.280 31 I CB -0.273 37.745 38.000 0.029 0.000 1.417 31 I HN 1.007 nan 8.210 nan 0.000 0.639 32 G N 2.277 111.100 108.800 0.039 0.000 2.451 32 G HA2 -0.360 3.600 3.960 0.000 0.000 0.253 32 G HA3 -0.360 3.600 3.960 0.000 0.000 0.253 32 G C 0.668 175.610 174.900 0.070 0.000 1.033 32 G CA 0.923 46.045 45.100 0.037 0.000 0.633 32 G HN 1.289 nan 8.290 nan 0.000 0.537 33 H N 1.702 120.767 119.070 -0.007 0.000 3.107 33 H HA 0.384 4.940 4.556 0.000 0.000 0.301 33 H C 0.137 175.460 175.328 -0.007 0.000 0.981 33 H CA 0.960 57.003 56.048 -0.008 0.000 1.443 33 H CB 0.347 30.105 29.762 -0.008 0.000 1.479 33 H HN 0.212 nan 8.280 nan 0.000 0.564 34 T N 4.620 119.072 114.554 -0.169 0.000 2.902 34 T HA 0.458 4.808 4.350 0.000 0.000 0.283 34 T C -0.790 173.704 174.700 -0.343 0.000 1.009 34 T CA -0.693 61.267 62.100 -0.234 0.000 1.051 34 T CB 0.818 69.641 68.868 -0.075 0.000 0.999 34 T HN 0.398 nan 8.240 nan 0.000 0.474 35 V N 4.867 124.619 119.914 -0.270 0.000 2.823 35 V HA 0.544 4.664 4.120 0.000 0.000 0.312 35 V C -0.567 175.475 176.094 -0.087 0.000 1.072 35 V CA -0.962 61.232 62.300 -0.176 0.000 0.937 35 V CB 2.124 33.837 31.823 -0.183 0.000 1.013 35 V HN 0.955 nan 8.190 nan 0.000 0.430 36 E N 3.195 123.367 120.200 -0.046 0.000 2.141 36 E HA 0.667 5.017 4.350 0.000 0.000 0.259 36 E C -0.710 175.878 176.600 -0.020 0.000 0.883 36 E CA -0.861 55.521 56.400 -0.030 0.000 0.744 36 E CB 2.331 32.021 29.700 -0.017 0.000 1.150 36 E HN 0.494 nan 8.360 nan 0.000 0.420 37 R N 1.613 122.100 120.500 -0.022 0.000 2.700 37 R HA 0.258 4.598 4.340 0.000 0.000 0.253 37 R C 0.223 176.516 176.300 -0.010 0.000 1.091 37 R CA -0.470 55.622 56.100 -0.014 0.000 1.104 37 R CB 1.042 31.333 30.300 -0.015 0.000 1.202 37 R HN 0.510 nan 8.270 nan 0.000 0.532 38 E N 0.545 120.741 120.200 -0.007 0.000 2.435 38 E HA -0.032 4.318 4.350 0.000 0.000 0.256 38 E C -0.580 176.017 176.600 -0.006 0.000 1.245 38 E CA 0.351 56.748 56.400 -0.005 0.000 0.989 38 E CB 0.347 30.045 29.700 -0.003 0.000 0.983 38 E HN 0.561 nan 8.360 nan 0.000 0.480 39 D N 0.896 121.293 120.400 -0.005 0.000 2.863 39 D HA 0.119 4.759 4.640 0.000 0.000 0.323 39 D C -0.382 175.916 176.300 -0.003 0.000 1.286 39 D CA -0.190 53.807 54.000 -0.004 0.000 0.921 39 D CB 0.645 41.443 40.800 -0.005 0.000 1.024 39 D HN 0.026 nan 8.370 nan 0.000 0.505 40 T N -0.077 114.476 114.554 -0.002 0.000 2.930 40 T HA 0.399 4.749 4.350 0.000 0.000 0.290 40 T C -1.735 172.965 174.700 -0.001 0.000 1.052 40 T CA -1.844 60.255 62.100 -0.001 0.000 1.017 40 T CB 2.024 70.892 68.868 -0.001 0.000 1.137 40 T HN -0.215 nan 8.240 nan 0.000 0.511 41 P HA 0.015 nan 4.420 nan 0.000 0.215 41 P C 1.367 178.668 177.300 0.001 0.000 1.157 41 P CA 1.330 64.430 63.100 0.001 0.000 0.868 41 P CB -0.108 31.593 31.700 0.001 0.000 0.788 42 A N -0.055 122.766 122.820 0.001 0.000 1.985 42 A HA -0.255 4.065 4.320 0.000 0.000 0.223 42 A C 2.048 179.633 177.584 0.002 0.000 1.189 42 A CA 1.968 54.006 52.037 0.002 0.000 0.658 42 A CB -1.548 17.453 19.000 0.002 0.000 0.820 42 A HN 0.113 nan 8.150 nan 0.000 0.464 43 I N 0.101 120.671 120.570 0.000 0.000 2.500 43 I HA -0.194 3.976 4.170 0.000 0.000 0.252 43 I C 2.482 178.599 176.117 -0.000 0.000 1.142 43 I CA 1.594 62.894 61.300 -0.000 0.000 1.451 43 I CB -1.432 36.566 38.000 -0.003 0.000 1.093 43 I HN 0.619 nan 8.210 nan 0.000 0.430 44 R N 1.969 122.469 120.500 0.000 0.000 2.154 44 R HA -0.154 4.186 4.340 0.000 0.000 0.248 44 R C 2.245 178.548 176.300 0.004 0.000 1.155 44 R CA 1.814 57.915 56.100 0.002 0.000 0.979 44 R CB -1.565 28.736 30.300 0.003 0.000 0.869 44 R HN 0.267 nan 8.270 nan 0.000 0.452 45 G N 0.853 109.655 108.800 0.004 0.000 2.505 45 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 45 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 45 G C 1.444 176.348 174.900 0.007 0.000 1.145 45 G CA 1.372 46.476 45.100 0.006 0.000 0.761 45 G HN 0.348 nan 8.290 nan 0.000 0.571 46 M N -0.171 119.433 119.600 0.006 0.000 2.099 46 M HA 0.144 4.624 4.480 0.000 0.000 0.262 46 M C 2.514 178.819 176.300 0.008 0.000 1.067 46 M CA 1.133 56.438 55.300 0.008 0.000 1.124 46 M CB -0.219 32.385 32.600 0.006 0.000 1.353 46 M HN 0.181 nan 8.290 nan 0.000 0.410 47 I N -0.172 120.401 120.570 0.005 0.000 2.493 47 I HA -0.289 3.881 4.170 0.000 0.000 0.254 47 I C 2.311 178.436 176.117 0.013 0.000 1.160 47 I CA 0.718 62.020 61.300 0.005 0.000 1.445 47 I CB -0.825 37.174 38.000 -0.001 0.000 1.086 47 I HN 0.447 nan 8.210 nan 0.000 0.433 48 N N 1.864 120.572 118.700 0.014 0.000 2.043 48 N HA -0.218 4.522 4.740 0.000 0.000 0.193 48 N C 1.979 177.502 175.510 0.022 0.000 1.037 48 N CA 2.069 55.130 53.050 0.019 0.000 0.851 48 N CB -0.023 38.473 38.487 0.014 0.000 1.027 48 N HN 0.356 nan 8.380 nan 0.000 0.422 49 A N 0.694 123.523 122.820 0.016 0.000 1.917 49 A HA -0.147 4.173 4.320 0.000 0.000 0.219 49 A C 1.956 179.552 177.584 0.020 0.000 1.182 49 A CA 2.094 54.140 52.037 0.014 0.000 0.633 49 A CB -0.804 18.201 19.000 0.008 0.000 0.819 49 A HN 0.325 nan 8.150 nan 0.000 0.448 50 V N -2.298 117.629 119.914 0.021 0.000 3.252 50 V HA 0.232 4.352 4.120 0.000 0.000 0.350 50 V C 1.425 177.543 176.094 0.041 0.000 1.329 50 V CA 0.549 62.866 62.300 0.027 0.000 1.258 50 V CB -1.191 30.642 31.823 0.017 0.000 1.208 50 V HN 0.501 nan 8.190 nan 0.000 0.462 51 S N 1.887 117.621 115.700 0.056 0.000 2.504 51 S HA -0.336 4.134 4.470 0.000 0.000 0.276 51 S C 1.475 176.146 174.600 0.118 0.000 1.065 51 S CA 2.632 60.882 58.200 0.083 0.000 1.500 51 S CB -0.669 62.591 63.200 0.100 0.000 1.295 51 S HN 0.721 nan 8.310 nan 0.000 0.432 52 F N 1.616 121.562 119.950 -0.005 0.000 2.451 52 F HA 0.056 4.583 4.527 0.000 0.000 0.299 52 F C 2.202 177.999 175.800 -0.004 0.000 1.101 52 F CA 0.905 58.903 58.000 -0.004 0.000 1.436 52 F CB -0.245 38.752 39.000 -0.005 0.000 1.074 52 F HN 0.242 nan 8.300 nan 0.000 0.553 53 M N -0.626 119.047 119.600 0.121 0.000 2.315 53 M HA -0.150 4.330 4.480 0.000 0.000 0.264 53 M C 1.551 177.842 176.300 -0.016 0.000 1.075 53 M CA 1.168 56.499 55.300 0.052 0.000 1.093 53 M CB -1.335 31.291 32.600 0.044 0.000 1.251 53 M HN -0.140 nan 8.290 nan 0.000 0.449 54 V N 0.985 120.888 119.914 -0.018 0.000 3.611 54 V HA -0.037 4.083 4.120 0.000 0.000 0.296 54 V C 0.119 176.165 176.094 -0.080 0.000 1.091 54 V CA 0.018 62.296 62.300 -0.037 0.000 1.103 54 V CB 0.669 32.478 31.823 -0.024 0.000 1.157 54 V HN 0.451 nan 8.190 nan 0.000 0.471 55 K N 1.593 121.948 120.400 -0.075 0.000 2.507 55 K HA 0.452 4.772 4.320 0.000 0.000 0.252 55 K C -0.241 176.315 176.600 -0.072 0.000 0.943 55 K CA -0.386 55.844 56.287 -0.095 0.000 0.808 55 K CB 1.975 34.420 32.500 -0.093 0.000 1.142 55 K HN 0.363 nan 8.250 nan 0.000 0.426 56 V N 2.355 122.227 119.914 -0.070 0.000 3.621 56 V HA -0.073 4.047 4.120 0.000 0.000 0.263 56 V C 0.891 176.956 176.094 -0.048 0.000 1.272 56 V CA 0.855 63.123 62.300 -0.052 0.000 1.080 56 V CB -0.228 31.570 31.823 -0.041 0.000 0.816 56 V HN 0.856 nan 8.190 nan 0.000 0.451 57 E N 0.945 121.112 120.200 -0.056 0.000 3.567 57 E HA -0.326 4.024 4.350 0.000 0.000 0.471 57 E C 0.778 177.359 176.600 -0.032 0.000 1.627 57 E CA 2.462 58.835 56.400 -0.046 0.000 1.218 57 E CB -0.897 28.777 29.700 -0.043 0.000 1.214 57 E HN 0.694 nan 8.360 nan 0.000 0.385 58 E N 0.000 120.184 120.200 -0.027 0.000 2.725 58 E HA 0.000 4.350 4.350 0.000 0.000 0.291 58 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 58 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440