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 3oat_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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 1.172 121.567 120.400 -0.009 0.000 2.202 2 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 2 K C 0.637 177.230 176.600 -0.012 0.000 1.051 2 K CA 2.046 58.327 56.287 -0.009 0.000 0.977 2 K CB -0.246 32.248 32.500 -0.009 0.000 0.792 2 K HN 1.699 nan 8.250 nan 0.000 0.469 3 T N 0.524 115.070 114.554 -0.013 0.000 0.543 3 T HA -0.183 4.167 4.350 -0.000 0.000 0.774 3 T C -0.438 174.251 174.700 -0.019 0.000 0.992 3 T CA 0.850 62.940 62.100 -0.017 0.000 4.076 3 T CB -1.105 67.753 68.868 -0.018 0.000 2.302 3 T HN 0.525 nan 8.240 nan 0.000 0.398 4 I N 1.489 122.046 120.570 -0.022 0.000 2.775 4 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 4 I C -1.081 175.017 176.117 -0.031 0.000 1.287 4 I CA -1.279 60.007 61.300 -0.024 0.000 1.029 4 I CB 2.144 40.131 38.000 -0.021 0.000 1.282 4 I HN 0.835 nan 8.210 nan 0.000 0.426 5 K N 6.724 127.103 120.400 -0.034 0.000 2.098 5 K HA 0.755 5.075 4.320 -0.000 0.000 0.261 5 K C -0.755 175.819 176.600 -0.044 0.000 0.987 5 K CA -0.303 55.957 56.287 -0.045 0.000 0.916 5 K CB 1.661 34.133 32.500 -0.047 0.000 1.039 5 K HN 0.570 nan 8.250 nan 0.000 0.455 6 I N 1.149 121.687 120.570 -0.054 0.000 2.619 6 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 6 I C -0.904 175.183 176.117 -0.050 0.000 1.100 6 I CA -0.719 60.552 61.300 -0.048 0.000 1.043 6 I CB 2.587 40.559 38.000 -0.046 0.000 1.239 6 I HN 0.587 nan 8.210 nan 0.000 0.420 7 T N 3.142 117.674 114.554 -0.036 0.000 2.909 7 T HA 0.240 4.590 4.350 -0.000 0.000 0.299 7 T C 0.194 174.890 174.700 -0.006 0.000 1.073 7 T CA -0.585 61.505 62.100 -0.017 0.000 0.999 7 T CB 2.704 71.563 68.868 -0.016 0.000 1.098 7 T HN 0.590 nan 8.240 nan 0.000 0.477 8 Q N 0.219 120.033 119.800 0.023 0.000 2.398 8 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 8 Q C 0.998 177.000 176.000 0.004 0.000 0.932 8 Q CA 0.808 56.619 55.803 0.014 0.000 0.916 8 Q CB -0.008 28.754 28.738 0.040 0.000 1.024 8 Q HN 1.000 nan 8.270 nan 0.000 0.504 9 T N -0.289 114.272 114.554 0.011 0.000 11.377 9 T HA -0.298 4.052 4.350 -0.000 0.000 0.415 9 T C 0.222 174.937 174.700 0.025 0.000 1.474 9 T CA 2.204 64.311 62.100 0.011 0.000 2.441 9 T CB -0.304 68.563 68.868 -0.002 0.000 2.870 9 T HN 0.455 nan 8.240 nan 0.000 0.977 10 R N -0.048 120.471 120.500 0.031 0.000 2.680 10 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 10 R C -0.816 175.518 176.300 0.056 0.000 1.026 10 R CA 0.083 56.217 56.100 0.056 0.000 0.889 10 R CB 1.774 32.134 30.300 0.100 0.000 1.241 10 R HN 0.160 nan 8.270 nan 0.000 0.463 11 S N 0.721 116.456 115.700 0.059 0.000 2.579 11 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 11 S C 0.522 175.164 174.600 0.071 0.000 1.345 11 S CA 0.348 58.578 58.200 0.050 0.000 1.031 11 S CB 1.101 64.325 63.200 0.040 0.000 0.892 11 S HN 0.630 nan 8.310 nan 0.000 0.529 12 A N 4.732 127.586 122.820 0.057 0.000 2.507 12 A HA 0.358 4.678 4.320 -0.000 0.000 0.270 12 A C 1.267 178.894 177.584 0.072 0.000 1.318 12 A CA -0.352 51.728 52.037 0.072 0.000 0.924 12 A CB -0.393 18.636 19.000 0.048 0.000 1.061 12 A HN 0.836 nan 8.150 nan 0.000 0.516 13 I N -0.482 120.124 120.570 0.061 0.000 2.201 13 I HA -0.076 4.094 4.170 -0.000 0.000 0.233 13 I C 2.550 178.698 176.117 0.052 0.000 1.067 13 I CA 1.343 62.670 61.300 0.047 0.000 1.354 13 I CB -0.536 37.483 38.000 0.032 0.000 1.108 13 I HN 0.398 nan 8.210 nan 0.000 0.411 14 G N 0.826 109.655 108.800 0.048 0.000 2.708 14 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.210 14 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.210 14 G C 0.825 175.761 174.900 0.060 0.000 1.141 14 G CA 0.001 45.124 45.100 0.040 0.000 0.788 14 G HN 0.148 nan 8.290 nan 0.000 0.531 15 R N -0.714 119.848 120.500 0.103 0.000 2.822 15 R HA 0.418 4.758 4.340 -0.000 0.000 0.277 15 R C 0.900 177.285 176.300 0.142 0.000 1.102 15 R CA -0.303 55.907 56.100 0.182 0.000 1.207 15 R CB 0.171 30.632 30.300 0.269 0.000 1.139 15 R HN 0.113 nan 8.270 nan 0.000 0.557 16 L N 2.098 123.422 121.223 0.168 0.000 2.466 16 L HA 0.211 4.551 4.340 -0.000 0.000 0.257 16 L C -1.331 175.536 176.870 -0.005 0.000 1.189 16 L CA -1.694 53.134 54.840 -0.020 0.000 0.813 16 L CB 0.509 42.414 42.059 -0.257 0.000 1.118 16 L HN 0.482 nan 8.230 nan 0.000 0.471 17 P HA -0.041 nan 4.420 nan 0.000 0.225 17 P C 1.045 178.341 177.300 -0.007 0.000 1.156 17 P CA 0.971 64.068 63.100 -0.004 0.000 0.787 17 P CB 0.225 31.917 31.700 -0.012 0.000 0.802 18 K N -1.030 119.332 120.400 -0.064 0.000 2.031 18 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 18 K C 2.124 178.756 176.600 0.054 0.000 1.049 18 K CA 1.110 57.374 56.287 -0.039 0.000 0.939 18 K CB -0.542 31.902 32.500 -0.093 0.000 0.717 18 K HN 0.200 nan 8.250 nan 0.000 0.438 19 H N 1.195 120.304 119.070 0.066 0.000 2.357 19 H HA -0.149 4.407 4.556 -0.000 0.000 0.296 19 H C 1.980 177.333 175.328 0.042 0.000 1.108 19 H CA 1.481 57.575 56.048 0.077 0.000 1.273 19 H CB -0.130 29.740 29.762 0.179 0.000 1.367 19 H HN 0.138 nan 8.280 nan 0.000 0.498 20 K N 0.089 120.590 120.400 0.168 0.000 1.973 20 K HA -0.056 4.264 4.320 -0.000 0.000 0.212 20 K C 2.460 179.096 176.600 0.061 0.000 1.047 20 K CA 1.131 57.475 56.287 0.094 0.000 0.937 20 K CB -0.246 32.295 32.500 0.069 0.000 0.721 20 K HN 0.214 nan 8.250 nan 0.000 0.440 21 A N 0.748 123.597 122.820 0.047 0.000 2.009 21 A HA -0.265 4.055 4.320 -0.000 0.000 0.222 21 A C 2.200 179.804 177.584 0.033 0.000 1.175 21 A CA 2.472 54.528 52.037 0.032 0.000 0.651 21 A CB -1.135 17.878 19.000 0.023 0.000 0.815 21 A HN 0.373 nan 8.150 nan 0.000 0.459 22 T N -0.196 114.386 114.554 0.047 0.000 2.732 22 T HA -0.045 4.305 4.350 -0.000 0.000 0.261 22 T C 1.757 176.467 174.700 0.017 0.000 1.040 22 T CA 1.217 63.339 62.100 0.036 0.000 1.145 22 T CB -0.305 68.597 68.868 0.055 0.000 0.866 22 T HN 0.216 nan 8.240 nan 0.000 0.427 23 L N 1.186 122.419 121.223 0.018 0.000 2.034 23 L HA -0.119 4.221 4.340 -0.000 0.000 0.217 23 L C 2.339 179.218 176.870 0.015 0.000 1.077 23 L CA 1.516 56.360 54.840 0.006 0.000 0.769 23 L CB -1.444 40.623 42.059 0.013 0.000 0.890 23 L HN 0.283 nan 8.230 nan 0.000 0.435 24 L N -0.692 120.543 121.223 0.019 0.000 2.012 24 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 24 L C 2.274 179.154 176.870 0.017 0.000 1.073 24 L CA 1.919 56.770 54.840 0.018 0.000 0.748 24 L CB -0.764 41.305 42.059 0.017 0.000 0.891 24 L HN 0.353 nan 8.230 nan 0.000 0.431 25 G N -0.650 108.159 108.800 0.014 0.000 2.509 25 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 25 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 25 G C 1.426 176.331 174.900 0.009 0.000 1.124 25 G CA 0.550 45.657 45.100 0.011 0.000 0.776 25 G HN 0.409 nan 8.290 nan 0.000 0.547 26 L N 0.277 121.505 121.223 0.009 0.000 2.592 26 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 26 L C 1.886 178.771 176.870 0.025 0.000 1.127 26 L CA 0.208 55.052 54.840 0.007 0.000 0.884 26 L CB -0.060 41.996 42.059 -0.005 0.000 1.065 26 L HN 0.289 nan 8.230 nan 0.000 0.457 27 G N 1.651 110.472 108.800 0.035 0.000 2.390 27 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.299 27 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.299 27 G C -0.002 174.973 174.900 0.125 0.000 1.002 27 G CA 0.128 45.264 45.100 0.060 0.000 0.979 27 G HN 0.262 nan 8.290 nan 0.000 0.513 28 L N -0.545 120.742 121.223 0.107 0.000 2.276 28 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 28 L C 1.793 178.701 176.870 0.063 0.000 1.061 28 L CA -1.040 53.904 54.840 0.173 0.000 0.807 28 L CB 1.017 43.127 42.059 0.086 0.000 1.177 28 L HN 0.126 nan 8.230 nan 0.000 0.429 29 R N 2.264 122.716 120.500 -0.080 0.000 2.087 29 R HA 0.244 4.584 4.340 -0.000 0.000 0.213 29 R C 0.293 176.482 176.300 -0.186 0.000 1.137 29 R CA 0.546 56.484 56.100 -0.269 0.000 1.022 29 R CB 0.281 30.222 30.300 -0.598 0.000 0.920 29 R HN 0.561 nan 8.270 nan 0.000 0.451 30 R N -0.316 120.075 120.500 -0.181 0.000 2.885 30 R HA 0.384 4.724 4.340 -0.000 0.000 0.260 30 R C -0.367 175.929 176.300 -0.007 0.000 1.107 30 R CA -0.791 55.264 56.100 -0.075 0.000 0.978 30 R CB 0.996 31.245 30.300 -0.085 0.000 1.227 30 R HN 0.042 nan 8.270 nan 0.000 0.473 31 I N -0.241 120.332 120.570 0.005 0.000 2.815 31 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 31 I C 0.830 176.970 176.117 0.038 0.000 1.209 31 I CA 0.704 62.017 61.300 0.023 0.000 1.431 31 I CB 0.123 38.135 38.000 0.020 0.000 1.351 31 I HN 0.778 nan 8.210 nan 0.000 0.585 32 G N 3.456 112.284 108.800 0.047 0.000 2.273 32 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 32 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 32 G C 0.590 175.554 174.900 0.106 0.000 1.047 32 G CA 0.780 45.913 45.100 0.055 0.000 0.869 32 G HN 1.077 nan 8.290 nan 0.000 0.502 33 H N 0.710 119.774 119.070 -0.010 0.000 2.276 33 H HA 0.105 4.661 4.556 -0.000 0.000 0.301 33 H C 1.677 176.999 175.328 -0.010 0.000 1.073 33 H CA 2.585 58.627 56.048 -0.009 0.000 1.311 33 H CB -0.194 29.562 29.762 -0.010 0.000 1.379 33 H HN 1.056 nan 8.280 nan 0.000 0.494 34 T N -1.015 113.494 114.554 -0.076 0.000 0.541 34 T HA -0.028 4.322 4.350 -0.000 0.000 0.774 34 T C -0.601 173.891 174.700 -0.348 0.000 0.992 34 T CA 0.594 62.593 62.100 -0.168 0.000 4.077 34 T CB -1.427 67.374 68.868 -0.112 0.000 2.303 34 T HN 0.588 nan 8.240 nan 0.000 0.398 35 V N 1.531 121.316 119.914 -0.216 0.000 3.088 35 V HA 0.466 4.586 4.120 -0.000 0.000 0.272 35 V C -1.577 174.451 176.094 -0.109 0.000 1.611 35 V CA -0.826 61.348 62.300 -0.209 0.000 0.990 35 V CB 2.213 33.895 31.823 -0.235 0.000 1.234 35 V HN 0.997 nan 8.190 nan 0.000 0.453 36 E N 4.241 124.391 120.200 -0.084 0.000 2.156 36 E HA 0.781 5.131 4.350 -0.000 0.000 0.279 36 E C -0.972 175.604 176.600 -0.040 0.000 0.965 36 E CA -0.756 55.611 56.400 -0.055 0.000 0.789 36 E CB 2.012 31.684 29.700 -0.046 0.000 1.098 36 E HN 0.434 nan 8.360 nan 0.000 0.397 37 R N 1.453 121.933 120.500 -0.033 0.000 2.771 37 R HA 0.227 4.567 4.340 -0.000 0.000 0.274 37 R C -1.299 174.989 176.300 -0.020 0.000 0.987 37 R CA -0.915 55.171 56.100 -0.024 0.000 0.908 37 R CB 1.228 31.514 30.300 -0.023 0.000 1.213 37 R HN 0.457 nan 8.270 nan 0.000 0.468 38 E N 0.514 120.705 120.200 -0.015 0.000 2.373 38 E HA 0.070 4.420 4.350 -0.000 0.000 0.267 38 E C -0.332 176.260 176.600 -0.013 0.000 1.032 38 E CA -0.325 56.067 56.400 -0.013 0.000 0.889 38 E CB 0.537 30.230 29.700 -0.010 0.000 0.984 38 E HN 0.295 nan 8.360 nan 0.000 0.425 39 D N 1.934 122.327 120.400 -0.012 0.000 2.977 39 D HA -0.029 4.611 4.640 -0.000 0.000 0.241 39 D C -0.426 175.868 176.300 -0.009 0.000 1.206 39 D CA 0.077 54.070 54.000 -0.012 0.000 0.902 39 D CB -0.485 40.308 40.800 -0.011 0.000 1.131 39 D HN 0.425 nan 8.370 nan 0.000 0.447 40 T N 0.025 114.574 114.554 -0.008 0.000 2.926 40 T HA 0.118 4.468 4.350 -0.000 0.000 0.307 40 T C -1.487 173.209 174.700 -0.006 0.000 1.059 40 T CA -1.317 60.780 62.100 -0.006 0.000 1.122 40 T CB 1.363 70.228 68.868 -0.005 0.000 0.972 40 T HN 0.015 nan 8.240 nan 0.000 0.545 41 P HA 0.078 nan 4.420 nan 0.000 0.225 41 P C 1.053 178.351 177.300 -0.003 0.000 1.148 41 P CA 0.784 63.882 63.100 -0.004 0.000 0.779 41 P CB -0.112 31.587 31.700 -0.002 0.000 0.780 42 A N 0.344 123.163 122.820 -0.003 0.000 1.897 42 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 42 A C 2.068 179.650 177.584 -0.003 0.000 1.181 42 A CA 1.608 53.644 52.037 -0.002 0.000 0.620 42 A CB -1.418 17.582 19.000 -0.001 0.000 0.821 42 A HN 0.319 nan 8.150 nan 0.000 0.443 43 I N -2.626 117.940 120.570 -0.006 0.000 2.500 43 I HA 0.085 4.255 4.170 -0.000 0.000 0.252 43 I C 2.031 178.139 176.117 -0.014 0.000 1.142 43 I CA 1.605 62.900 61.300 -0.010 0.000 1.451 43 I CB -0.277 37.715 38.000 -0.012 0.000 1.093 43 I HN 0.066 nan 8.210 nan 0.000 0.430 44 R N 1.728 122.220 120.500 -0.012 0.000 2.159 44 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 44 R C 2.179 178.471 176.300 -0.013 0.000 1.131 44 R CA 1.606 57.698 56.100 -0.014 0.000 0.982 44 R CB -1.304 28.989 30.300 -0.011 0.000 0.868 44 R HN 0.579 nan 8.270 nan 0.000 0.453 45 G N -0.649 108.146 108.800 -0.007 0.000 2.430 45 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 45 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 45 G C 1.336 176.234 174.900 -0.004 0.000 1.146 45 G CA 0.614 45.713 45.100 -0.002 0.000 0.793 45 G HN 0.269 nan 8.290 nan 0.000 0.537 46 M N 0.193 119.787 119.600 -0.009 0.000 2.099 46 M HA 0.076 4.556 4.480 -0.000 0.000 0.262 46 M C 2.555 178.831 176.300 -0.040 0.000 1.067 46 M CA 1.146 56.437 55.300 -0.014 0.000 1.124 46 M CB -0.459 32.133 32.600 -0.013 0.000 1.353 46 M HN 0.147 nan 8.290 nan 0.000 0.410 47 I N 0.710 121.253 120.570 -0.045 0.000 2.163 47 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 47 I C 2.320 178.387 176.117 -0.083 0.000 1.085 47 I CA 1.459 62.717 61.300 -0.070 0.000 1.347 47 I CB -0.890 37.078 38.000 -0.053 0.000 1.044 47 I HN 0.413 nan 8.210 nan 0.000 0.408 48 N N 1.636 120.307 118.700 -0.048 0.000 2.166 48 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 48 N C 1.713 177.202 175.510 -0.034 0.000 1.019 48 N CA 1.778 54.808 53.050 -0.034 0.000 0.856 48 N CB -0.103 38.380 38.487 -0.008 0.000 0.993 48 N HN 0.333 nan 8.380 nan 0.000 0.426 49 A N -0.250 122.555 122.820 -0.024 0.000 2.067 49 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 49 A C 1.532 179.080 177.584 -0.060 0.000 1.158 49 A CA 1.548 53.602 52.037 0.028 0.000 0.661 49 A CB -0.233 18.807 19.000 0.068 0.000 0.801 49 A HN 0.379 nan 8.150 nan 0.000 0.452 50 V N -2.841 116.920 119.914 -0.255 0.000 3.111 50 V HA 0.186 4.306 4.120 -0.000 0.000 0.343 50 V C 1.454 177.085 176.094 -0.772 0.000 1.417 50 V CA 0.627 62.504 62.300 -0.705 0.000 1.142 50 V CB -0.818 30.690 31.823 -0.524 0.000 1.114 50 V HN 0.530 nan 8.190 nan 0.000 0.520 51 S N 2.577 118.052 115.700 -0.375 0.000 2.400 51 S HA -0.325 4.145 4.470 -0.000 0.000 0.234 51 S C 1.739 176.205 174.600 -0.222 0.000 1.049 51 S CA 2.239 60.311 58.200 -0.214 0.000 1.039 51 S CB -1.185 61.977 63.200 -0.063 0.000 0.856 51 S HN 1.122 nan 8.310 nan 0.000 0.465 52 F N 1.733 121.635 119.950 -0.081 0.000 2.451 52 F HA 0.270 4.797 4.527 -0.000 0.000 0.299 52 F C 1.873 177.636 175.800 -0.062 0.000 1.101 52 F CA 0.537 58.495 58.000 -0.069 0.000 1.436 52 F CB -0.650 38.300 39.000 -0.084 0.000 1.074 52 F HN 0.355 nan 8.300 nan 0.000 0.553 53 M N 0.740 120.050 119.600 -0.482 0.000 2.504 53 M HA 0.519 4.999 4.480 -0.000 0.000 0.370 53 M C -0.921 175.274 176.300 -0.175 0.000 1.110 53 M CA -0.521 54.661 55.300 -0.197 0.000 0.938 53 M CB 0.622 33.122 32.600 -0.166 0.000 1.460 53 M HN -0.075 nan 8.290 nan 0.000 0.535 54 V N -1.751 118.057 119.914 -0.176 0.000 2.962 54 V HA 0.696 4.816 4.120 -0.000 0.000 0.313 54 V C -1.154 174.900 176.094 -0.068 0.000 1.099 54 V CA -0.787 61.447 62.300 -0.109 0.000 0.971 54 V CB 2.150 33.898 31.823 -0.126 0.000 1.028 54 V HN 0.375 nan 8.190 nan 0.000 0.430 55 K N 1.770 122.144 120.400 -0.044 0.000 2.270 55 K HA 0.802 5.122 4.320 -0.000 0.000 0.255 55 K C -1.663 174.917 176.600 -0.034 0.000 0.936 55 K CA -0.682 55.586 56.287 -0.032 0.000 0.809 55 K CB 2.283 34.772 32.500 -0.019 0.000 1.131 55 K HN 0.889 nan 8.250 nan 0.000 0.427 56 V N 3.381 123.276 119.914 -0.030 0.000 2.555 56 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 56 V C -1.507 174.573 176.094 -0.024 0.000 1.038 56 V CA -0.366 61.916 62.300 -0.030 0.000 0.887 56 V CB 1.753 33.557 31.823 -0.031 0.000 0.991 56 V HN 0.941 nan 8.190 nan 0.000 0.434 57 E N 5.157 125.342 120.200 -0.024 0.000 2.222 57 E HA 0.581 4.931 4.350 -0.000 0.000 0.267 57 E C -1.123 175.465 176.600 -0.020 0.000 0.884 57 E CA -0.658 55.730 56.400 -0.020 0.000 0.764 57 E CB 2.197 31.884 29.700 -0.020 0.000 1.169 57 E HN 0.832 nan 8.360 nan 0.000 0.413 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 29.692 29.700 -0.014 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440