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 3bbx_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 -0.150 120.248 120.400 -0.003 0.000 5.230 2 K HA -0.129 4.191 4.320 -0.000 0.000 0.331 2 K C 0.193 176.788 176.600 -0.009 0.000 0.863 2 K CA 1.028 57.312 56.287 -0.006 0.000 1.030 2 K CB -0.975 31.523 32.500 -0.004 0.000 1.845 2 K HN 0.876 nan 8.250 nan 0.000 0.404 3 T N 1.146 115.693 114.554 -0.011 0.000 3.151 3 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 3 T C 0.287 174.975 174.700 -0.019 0.000 0.872 3 T CA -0.183 61.907 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 3.891 124.452 120.570 -0.016 0.000 2.872 4 I HA 0.131 4.301 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 61.980 61.300 -0.016 0.000 1.390 4 I CB -0.307 37.686 38.000 -0.012 0.000 1.400 4 I HN 0.357 nan 8.210 nan 0.000 0.544 5 K N 7.542 127.926 120.400 -0.028 0.000 6.320 5 K HA -0.075 4.245 4.320 -0.000 0.000 0.744 5 K C -0.934 175.640 176.600 -0.043 0.000 1.766 5 K CA 0.376 56.643 56.287 -0.034 0.000 1.669 5 K CB -0.848 31.636 32.500 -0.026 0.000 2.014 5 K HN 0.649 nan 8.250 nan 0.000 0.322 6 I N -0.856 119.677 120.570 -0.061 0.000 2.569 6 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 6 I C -0.216 175.844 176.117 -0.095 0.000 1.088 6 I CA -0.466 60.794 61.300 -0.066 0.000 1.047 6 I CB 1.921 39.886 38.000 -0.059 0.000 1.237 6 I HN 0.401 nan 8.210 nan 0.000 0.421 7 T N 4.166 118.671 114.554 -0.081 0.000 2.859 7 T HA 0.267 4.617 4.350 -0.000 0.000 0.281 7 T C 0.026 174.682 174.700 -0.073 0.000 1.005 7 T CA -0.194 61.852 62.100 -0.090 0.000 1.025 7 T CB 1.431 70.266 68.868 -0.054 0.000 0.977 7 T HN 0.744 nan 8.240 nan 0.000 0.458 8 Q N 2.114 121.871 119.800 -0.071 0.000 2.394 8 Q HA -0.015 4.325 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 0.652 56.436 55.803 -0.032 0.000 0.966 8 Q CB 0.775 29.515 28.738 0.004 0.000 1.275 8 Q HN 0.989 nan 8.270 nan 0.000 0.429 9 T N 1.848 116.394 114.554 -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 0.932 63.020 62.100 -0.021 0.000 2.269 9 T CB 0.195 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 -0.015 120.491 120.500 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 0.343 30.647 30.300 0.007 0.000 1.428 10 R HN 0.561 nan 8.270 nan 0.000 0.371 11 S N 2.074 117.802 115.700 0.047 0.000 2.570 11 S HA 0.708 5.178 4.470 -0.000 0.000 0.286 11 S C -0.497 174.157 174.600 0.090 0.000 1.143 11 S CA 0.002 58.239 58.200 0.061 0.000 0.921 11 S CB 1.230 64.466 63.200 0.060 0.000 1.108 11 S HN 0.675 nan 8.310 nan 0.000 0.456 12 A N 4.343 127.210 122.820 0.078 0.000 3.037 12 A HA 0.630 4.950 4.320 -0.000 0.000 0.177 12 A C 0.170 177.848 177.584 0.157 0.000 2.075 12 A CA -0.213 51.872 52.037 0.081 0.000 0.991 12 A CB -0.213 18.818 19.000 0.052 0.000 1.893 12 A HN 0.766 nan 8.150 nan 0.000 0.828 13 I N 0.113 120.769 120.570 0.143 0.000 2.312 13 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 13 I C 1.011 177.219 176.117 0.151 0.000 1.031 13 I CA 0.974 62.431 61.300 0.262 0.000 1.293 13 I CB -0.062 38.032 38.000 0.157 0.000 1.403 13 I HN 0.751 nan 8.210 nan 0.000 0.484 14 G N 6.914 115.775 108.800 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 0.194 120.560 120.500 -0.224 0.000 2.995 15 R HA 0.474 4.814 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 0.056 55.995 56.100 -0.269 0.000 1.183 15 R CB -0.244 29.763 30.300 -0.488 0.000 1.157 15 R HN 0.215 nan 8.270 nan 0.000 0.577 16 L N -1.274 119.869 121.223 -0.133 0.000 2.862 16 L HA 0.247 4.587 4.340 -0.000 0.000 0.169 16 L C -0.798 176.051 176.870 -0.035 0.000 1.164 16 L CA 0.184 54.991 54.840 -0.055 0.000 0.858 16 L CB -1.530 40.509 42.059 -0.034 0.000 1.329 16 L HN 0.519 nan 8.230 nan 0.000 0.514 17 P HA 0.160 nan 4.420 nan 0.000 0.269 17 P C 0.830 178.128 177.300 -0.003 0.000 1.231 17 P CA 0.494 63.589 63.100 -0.007 0.000 0.865 17 P CB 0.574 32.271 31.700 -0.005 0.000 1.243 18 K N -0.247 120.128 120.400 -0.043 0.000 2.362 18 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 18 K C 1.812 178.433 176.600 0.035 0.000 1.046 18 K CA 0.853 57.125 56.287 -0.024 0.000 0.952 18 K CB -0.541 31.925 32.500 -0.056 0.000 0.753 18 K HN 0.424 nan 8.250 nan 0.000 0.466 19 H N 0.698 119.774 119.070 0.010 0.000 2.456 19 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 19 H C 1.860 177.194 175.328 0.010 0.000 1.079 19 H CA 0.955 57.009 56.048 0.011 0.000 1.322 19 H CB 0.297 30.066 29.762 0.011 0.000 1.388 19 H HN 0.059 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 2.264 178.898 176.600 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 32.660 32.500 0.052 0.000 0.722 20 K HN 0.198 nan 8.250 nan 0.000 0.443 21 A N 0.518 123.371 122.820 0.055 0.000 2.070 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 21 A C 1.903 179.513 177.584 0.042 0.000 1.159 21 A CA 2.130 54.190 52.037 0.039 0.000 0.656 21 A CB -0.593 18.424 19.000 0.028 0.000 0.800 21 A HN 0.522 nan 8.150 nan 0.000 0.453 22 T N -3.557 111.037 114.554 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 -0.812 68.105 68.868 0.082 0.000 1.840 22 T HN 0.085 nan 8.240 nan 0.000 0.375 23 L N 1.376 122.639 121.223 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 1.748 56.601 54.840 0.021 0.000 0.767 23 L CB -1.170 40.851 42.059 -0.062 0.000 0.890 23 L HN 0.302 nan 8.230 nan 0.000 0.434 24 L N -0.811 120.421 121.223 0.015 0.000 2.376 24 L HA -0.001 4.339 4.340 -0.000 0.000 0.219 24 L C 2.199 179.083 176.870 0.023 0.000 1.133 24 L CA 0.738 55.587 54.840 0.014 0.000 0.816 24 L CB -0.757 41.314 42.059 0.021 0.000 0.933 24 L HN 0.335 nan 8.230 nan 0.000 0.449 25 G N -0.364 108.454 108.800 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 1.298 176.210 174.900 0.021 0.000 1.631 25 G CA -0.254 44.861 45.100 0.025 0.000 0.821 25 G HN 0.028 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 1.899 178.776 176.870 0.011 0.000 1.080 26 L CA 1.489 56.334 54.840 0.008 0.000 0.764 26 L CB -0.448 41.609 42.059 -0.003 0.000 0.890 26 L HN 0.631 nan 8.230 nan 0.000 0.435 27 G N -0.456 108.360 108.800 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 -0.693 174.275 174.900 0.114 0.000 1.056 27 G CA -0.670 44.467 45.100 0.061 0.000 0.751 27 G HN 0.048 nan 8.290 nan 0.000 0.488 28 L N 0.719 121.996 121.223 0.091 0.000 2.322 28 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 28 L C 0.592 177.589 176.870 0.212 0.000 1.014 28 L CA -0.576 54.358 54.840 0.156 0.000 0.815 28 L CB 1.552 43.619 42.059 0.013 0.000 1.247 28 L HN 0.288 nan 8.230 nan 0.000 0.421 29 R N 4.110 124.830 120.500 0.367 0.000 2.532 29 R HA 0.743 5.083 4.340 -0.000 0.000 0.297 29 R C -0.889 175.456 176.300 0.076 0.000 0.984 29 R CA -1.076 55.084 56.100 0.100 0.000 0.884 29 R CB 2.189 32.479 30.300 -0.018 0.000 1.182 29 R HN 0.572 nan 8.270 nan 0.000 0.442 30 R N 0.633 121.155 120.500 0.038 0.000 3.286 30 R HA -0.161 4.179 4.340 -0.000 0.000 0.524 30 R C 0.616 176.957 176.300 0.068 0.000 0.855 30 R CA 0.564 56.684 56.100 0.032 0.000 1.580 30 R CB -0.541 29.764 30.300 0.009 0.000 2.083 30 R HN 0.732 nan 8.270 nan 0.000 0.541 31 I N -0.100 120.500 120.570 0.048 0.000 3.327 31 I HA 0.300 4.470 4.170 -0.000 0.000 0.280 31 I C 1.493 177.645 176.117 0.057 0.000 1.207 31 I CA 1.145 62.473 61.300 0.047 0.000 1.280 31 I CB -0.264 37.753 38.000 0.029 0.000 1.417 31 I HN 1.007 nan 8.210 nan 0.000 0.639 32 G N 2.290 111.113 108.800 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 0.667 175.609 174.900 0.070 0.000 1.033 32 G CA 0.920 46.043 45.100 0.037 0.000 0.633 32 G HN 1.288 nan 8.290 nan 0.000 0.537 33 H N 1.704 120.770 119.070 -0.007 0.000 3.107 33 H HA 0.384 4.940 4.556 -0.000 0.000 0.301 33 H C 0.137 175.461 175.328 -0.007 0.000 0.981 33 H CA 0.960 57.004 56.048 -0.008 0.000 1.443 33 H CB 0.347 30.104 29.762 -0.008 0.000 1.479 33 H HN 0.212 nan 8.280 nan 0.000 0.564 34 T N 4.618 119.071 114.554 -0.169 0.000 2.902 34 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 34 T C -0.789 173.705 174.700 -0.343 0.000 1.009 34 T CA -0.693 61.267 62.100 -0.234 0.000 1.051 34 T CB 0.817 69.640 68.868 -0.075 0.000 0.999 34 T HN 0.398 nan 8.240 nan 0.000 0.474 35 V N 4.872 124.624 119.914 -0.270 0.000 2.823 35 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 35 V C -0.566 175.476 176.094 -0.087 0.000 1.072 35 V CA -0.963 61.232 62.300 -0.176 0.000 0.937 35 V CB 2.123 33.836 31.823 -0.183 0.000 1.013 35 V HN 0.955 nan 8.190 nan 0.000 0.430 36 E N 3.201 123.374 120.200 -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 2.332 32.022 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 0.223 176.517 176.300 -0.010 0.000 1.091 37 R CA -0.470 55.621 56.100 -0.014 0.000 1.104 37 R CB 1.044 31.334 30.300 -0.015 0.000 1.202 37 R HN 0.510 nan 8.270 nan 0.000 0.532 38 E N 0.546 120.742 120.200 -0.007 0.000 2.435 38 E HA -0.032 4.318 4.350 -0.000 0.000 0.256 38 E C -0.580 176.016 176.600 -0.006 0.000 1.245 38 E CA 0.352 56.749 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 0.895 121.292 120.400 -0.005 0.000 2.863 39 D HA 0.119 4.759 4.640 -0.000 0.000 0.323 39 D C -0.384 175.915 176.300 -0.003 0.000 1.286 39 D CA -0.190 53.807 54.000 -0.004 0.000 0.921 39 D CB 0.648 41.445 40.800 -0.005 0.000 1.024 39 D HN 0.026 nan 8.370 nan 0.000 0.505 40 T N -0.079 114.474 114.554 -0.002 0.000 2.930 40 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 40 T C -1.737 172.963 174.700 -0.001 0.000 1.052 40 T CA -1.843 60.256 62.100 -0.001 0.000 1.017 40 T CB 2.026 70.894 68.868 -0.001 0.000 1.137 40 T HN -0.215 nan 8.240 nan 0.000 0.511 41 P HA 0.018 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 1.322 64.422 63.100 0.001 0.000 0.868 41 P CB -0.107 31.594 31.700 0.001 0.000 0.788 42 A N -0.049 122.772 122.820 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 1.967 54.005 52.037 0.002 0.000 0.658 42 A CB -1.549 17.452 19.000 0.002 0.000 0.820 42 A HN 0.112 nan 8.150 nan 0.000 0.464 43 I N 0.106 120.676 120.570 0.000 0.000 2.439 43 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 43 I C 2.483 178.600 176.117 -0.000 0.000 1.139 43 I CA 1.600 62.900 61.300 -0.000 0.000 1.438 43 I CB -1.435 36.563 38.000 -0.003 0.000 1.085 43 I HN 0.620 nan 8.210 nan 0.000 0.427 44 R N 1.970 122.470 120.500 0.000 0.000 2.154 44 R HA -0.154 4.186 4.340 -0.000 0.000 0.248 44 R C 2.246 178.548 176.300 0.004 0.000 1.155 44 R CA 1.814 57.915 56.100 0.002 0.000 0.979 44 R CB -1.567 28.735 30.300 0.003 0.000 0.869 44 R HN 0.268 nan 8.270 nan 0.000 0.452 45 G N 0.852 109.655 108.800 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 -0.170 119.434 119.600 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 1.135 56.439 55.300 0.008 0.000 1.124 46 M CB -0.219 32.384 32.600 0.006 0.000 1.353 46 M HN 0.181 nan 8.290 nan 0.000 0.410 47 I N -0.171 120.402 120.570 0.005 0.000 2.493 47 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 47 I C 2.312 178.436 176.117 0.013 0.000 1.160 47 I CA 0.718 62.021 61.300 0.005 0.000 1.445 47 I CB -0.825 37.175 38.000 -0.001 0.000 1.086 47 I HN 0.447 nan 8.210 nan 0.000 0.433 48 N N 1.863 120.571 118.700 0.013 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 2.067 55.128 53.050 0.019 0.000 0.851 48 N CB -0.022 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 0.693 123.522 122.820 0.016 0.000 1.917 49 A HA -0.146 4.174 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 2.093 54.139 52.037 0.014 0.000 0.633 49 A CB -0.801 18.204 19.000 0.008 0.000 0.819 49 A HN 0.325 nan 8.150 nan 0.000 0.448 50 V N -2.307 117.620 119.914 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 62.865 62.300 0.027 0.000 1.258 50 V CB -1.187 30.646 31.823 0.017 0.000 1.208 50 V HN 0.500 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 1.476 176.147 174.600 0.118 0.000 1.065 51 S CA 2.633 60.882 58.200 0.083 0.000 1.500 51 S CB -0.668 62.592 63.200 0.100 0.000 1.295 51 S HN 0.721 nan 8.310 nan 0.000 0.432 52 F N 1.612 121.558 119.950 -0.005 0.000 2.451 52 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 52 F C 2.203 178.000 175.800 -0.004 0.000 1.101 52 F CA 0.908 58.905 58.000 -0.004 0.000 1.436 52 F CB -0.245 38.753 39.000 -0.005 0.000 1.074 52 F HN 0.242 nan 8.300 nan 0.000 0.553 53 M N -0.627 119.046 119.600 0.121 0.000 2.315 53 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 53 M C 1.550 177.840 176.300 -0.016 0.000 1.075 53 M CA 1.166 56.497 55.300 0.052 0.000 1.093 53 M CB -1.333 31.293 32.600 0.044 0.000 1.251 53 M HN -0.140 nan 8.290 nan 0.000 0.449 54 V N 0.989 120.892 119.914 -0.018 0.000 3.611 54 V HA -0.038 4.082 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 0.021 62.299 62.300 -0.037 0.000 1.103 54 V CB 0.668 32.477 31.823 -0.024 0.000 1.157 54 V HN 0.451 nan 8.190 nan 0.000 0.471 55 K N 1.599 121.954 120.400 -0.075 0.000 2.507 55 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 55 K C -0.243 176.314 176.600 -0.072 0.000 0.943 55 K CA -0.387 55.843 56.287 -0.095 0.000 0.808 55 K CB 1.976 34.421 32.500 -0.093 0.000 1.142 55 K HN 0.363 nan 8.250 nan 0.000 0.426 56 V N 2.354 122.226 119.914 -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 0.852 63.121 62.300 -0.052 0.000 1.080 56 V CB -0.229 31.569 31.823 -0.041 0.000 0.816 56 V HN 0.856 nan 8.190 nan 0.000 0.451 57 E N 0.947 121.114 120.200 -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 2.464 58.836 56.400 -0.046 0.000 1.218 57 E CB -0.896 28.778 29.700 -0.043 0.000 1.214 57 E HN 0.695 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