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 3i1t_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 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N 0.125 120.524 120.400 -0.002 0.000 1.394 2 K HA -0.202 4.118 4.320 -0.000 0.000 0.710 2 K C 0.503 177.102 176.600 -0.002 0.000 1.860 2 K CA 1.405 57.691 56.287 -0.003 0.000 1.178 2 K CB -1.208 31.290 32.500 -0.003 0.000 2.111 2 K HN 1.164 nan 8.250 nan 0.000 0.526 3 T N -1.463 113.089 114.554 -0.003 0.000 3.555 3 T HA 0.193 4.543 4.350 -0.000 0.000 0.290 3 T C -0.644 174.053 174.700 -0.004 0.000 0.893 3 T CA 0.092 62.190 62.100 -0.003 0.000 1.029 3 T CB 0.312 69.179 68.868 -0.002 0.000 1.188 3 T HN 0.524 nan 8.240 nan 0.000 0.526 4 I N 2.271 122.837 120.570 -0.007 0.000 8.975 4 I HA -0.170 4.000 4.170 -0.000 0.000 0.126 4 I C -0.338 175.772 176.117 -0.011 0.000 1.857 4 I CA 0.378 61.672 61.300 -0.010 0.000 2.051 4 I CB -0.436 37.559 38.000 -0.010 0.000 3.917 4 I HN 0.399 nan 8.210 nan 0.000 0.173 5 K N 5.699 126.089 120.400 -0.016 0.000 2.207 5 K HA 0.797 5.117 4.320 -0.000 0.000 0.255 5 K C -0.362 176.225 176.600 -0.022 0.000 0.941 5 K CA -0.969 55.306 56.287 -0.019 0.000 0.825 5 K CB 2.296 34.779 32.500 -0.028 0.000 1.119 5 K HN 0.301 nan 8.250 nan 0.000 0.430 6 I N 0.992 121.550 120.570 -0.021 0.000 2.947 6 I HA 0.484 4.654 4.170 -0.000 0.000 0.314 6 I C 0.212 176.311 176.117 -0.029 0.000 1.028 6 I CA -0.592 60.693 61.300 -0.026 0.000 1.077 6 I CB 1.587 39.574 38.000 -0.023 0.000 1.274 6 I HN 0.652 nan 8.210 nan 0.000 0.485 7 T N 1.166 115.698 114.554 -0.036 0.000 2.840 7 T HA 0.235 4.585 4.350 -0.000 0.000 0.317 7 T C 0.291 174.964 174.700 -0.044 0.000 1.401 7 T CA -0.495 61.584 62.100 -0.034 0.000 1.028 7 T CB 2.665 71.512 68.868 -0.035 0.000 1.317 7 T HN 0.596 nan 8.240 nan 0.000 0.495 8 Q N 0.723 120.502 119.800 -0.036 0.000 2.084 8 Q HA 0.020 4.360 4.340 -0.000 0.000 0.194 8 Q C 1.499 177.470 176.000 -0.049 0.000 0.969 8 Q CA 2.011 57.783 55.803 -0.051 0.000 0.829 8 Q CB 0.016 28.734 28.738 -0.033 0.000 0.904 8 Q HN 1.127 nan 8.270 nan 0.000 0.464 9 T N -3.120 111.418 114.554 -0.027 0.000 8.285 9 T HA -0.301 4.049 4.350 -0.000 0.000 0.317 9 T C 0.045 174.743 174.700 -0.003 0.000 2.029 9 T CA 1.616 63.707 62.100 -0.015 0.000 3.092 9 T CB -1.292 67.566 68.868 -0.017 0.000 2.254 9 T HN 0.399 nan 8.240 nan 0.000 1.172 10 R N 1.179 121.675 120.500 -0.007 0.000 2.508 10 R HA 0.529 4.869 4.340 -0.000 0.000 0.283 10 R C -0.225 176.085 176.300 0.016 0.000 1.120 10 R CA 0.008 56.119 56.100 0.019 0.000 0.958 10 R CB 2.007 32.339 30.300 0.053 0.000 1.215 10 R HN 0.512 nan 8.270 nan 0.000 0.427 11 S N 1.243 116.959 115.700 0.026 0.000 2.549 11 S HA 0.094 4.564 4.470 -0.000 0.000 0.286 11 S C 0.937 175.561 174.600 0.040 0.000 1.314 11 S CA -0.237 57.978 58.200 0.026 0.000 1.062 11 S CB 1.439 64.655 63.200 0.027 0.000 0.865 11 S HN 0.724 nan 8.310 nan 0.000 0.498 12 A N 4.311 127.150 122.820 0.033 0.000 2.543 12 A HA 0.310 4.630 4.320 -0.000 0.000 0.258 12 A C 1.210 178.834 177.584 0.067 0.000 1.391 12 A CA -0.480 51.590 52.037 0.054 0.000 1.066 12 A CB -0.947 18.074 19.000 0.034 0.000 0.972 12 A HN 0.913 nan 8.150 nan 0.000 0.560 13 I N -0.226 120.379 120.570 0.059 0.000 2.054 13 I HA -0.183 3.987 4.170 -0.000 0.000 0.231 13 I C 2.528 178.678 176.117 0.055 0.000 1.052 13 I CA 1.706 63.035 61.300 0.049 0.000 1.320 13 I CB -0.639 37.384 38.000 0.039 0.000 1.063 13 I HN 0.439 nan 8.210 nan 0.000 0.393 14 G N 0.514 109.349 108.800 0.058 0.000 2.848 14 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 14 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 14 G C 0.680 175.624 174.900 0.075 0.000 1.152 14 G CA -0.188 44.944 45.100 0.054 0.000 0.789 14 G HN 0.108 nan 8.290 nan 0.000 0.531 15 R N -0.002 120.567 120.500 0.116 0.000 2.784 15 R HA 0.210 4.550 4.340 -0.000 0.000 0.266 15 R C 0.905 177.284 176.300 0.132 0.000 1.044 15 R CA -0.502 55.709 56.100 0.184 0.000 1.151 15 R CB 0.143 30.614 30.300 0.284 0.000 1.037 15 R HN -0.022 nan 8.270 nan 0.000 0.478 16 L N 3.409 124.703 121.223 0.118 0.000 2.499 16 L HA 0.016 4.356 4.340 -0.000 0.000 0.281 16 L C -1.207 175.653 176.870 -0.016 0.000 1.234 16 L CA -0.819 54.005 54.840 -0.026 0.000 0.839 16 L CB -0.203 41.720 42.059 -0.228 0.000 1.104 16 L HN 0.487 nan 8.230 nan 0.000 0.500 17 P HA -0.093 nan 4.420 nan 0.000 0.221 17 P C 1.483 178.772 177.300 -0.019 0.000 1.150 17 P CA 1.035 64.128 63.100 -0.012 0.000 0.800 17 P CB 0.235 31.925 31.700 -0.016 0.000 0.787 18 K N -1.182 119.170 120.400 -0.079 0.000 2.097 18 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 18 K C 1.987 178.595 176.600 0.015 0.000 1.050 18 K CA 1.165 57.409 56.287 -0.071 0.000 0.938 18 K CB -0.181 32.230 32.500 -0.149 0.000 0.718 18 K HN 0.159 nan 8.250 nan 0.000 0.442 19 H N 0.818 119.920 119.070 0.053 0.000 2.284 19 H HA -0.024 4.532 4.556 -0.000 0.000 0.304 19 H C 1.824 177.167 175.328 0.024 0.000 1.069 19 H CA 1.355 57.435 56.048 0.054 0.000 1.327 19 H CB -0.270 29.563 29.762 0.118 0.000 1.387 19 H HN 0.134 nan 8.280 nan 0.000 0.498 20 K N 0.603 121.097 120.400 0.157 0.000 2.144 20 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 20 K C 2.273 178.905 176.600 0.053 0.000 1.047 20 K CA 1.515 57.851 56.287 0.081 0.000 0.927 20 K CB -0.148 32.386 32.500 0.058 0.000 0.716 20 K HN 0.234 nan 8.250 nan 0.000 0.454 21 A N 0.915 123.766 122.820 0.051 0.000 1.968 21 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 21 A C 2.237 179.842 177.584 0.034 0.000 1.169 21 A CA 1.789 53.846 52.037 0.033 0.000 0.638 21 A CB -0.789 18.226 19.000 0.024 0.000 0.812 21 A HN 0.496 nan 8.150 nan 0.000 0.446 22 T N -2.727 111.858 114.554 0.053 0.000 3.023 22 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 22 T C 1.593 176.301 174.700 0.013 0.000 1.093 22 T CA 0.915 63.039 62.100 0.039 0.000 1.129 22 T CB -0.187 68.718 68.868 0.060 0.000 0.899 22 T HN 0.102 nan 8.240 nan 0.000 0.491 23 L N 0.182 121.411 121.223 0.011 0.000 2.162 23 L HA 0.265 4.605 4.340 -0.000 0.000 0.205 23 L C 2.213 179.083 176.870 -0.001 0.000 1.086 23 L CA 0.834 55.671 54.840 -0.006 0.000 0.778 23 L CB -1.403 40.650 42.059 -0.010 0.000 0.928 23 L HN 0.306 nan 8.230 nan 0.000 0.446 24 L N -0.095 121.132 121.223 0.006 0.000 2.549 24 L HA -0.052 4.288 4.340 -0.000 0.000 0.230 24 L C 2.165 179.036 176.870 0.001 0.000 1.162 24 L CA 1.341 56.183 54.840 0.003 0.000 0.834 24 L CB -1.517 40.546 42.059 0.006 0.000 0.947 24 L HN 0.249 nan 8.230 nan 0.000 0.452 25 G N -2.466 106.336 108.800 0.003 0.000 2.848 25 G HA2 0.107 4.067 3.960 -0.000 0.000 0.213 25 G HA3 0.107 4.067 3.960 -0.000 0.000 0.213 25 G C 1.411 176.311 174.900 -0.001 0.000 1.101 25 G CA -0.154 44.947 45.100 0.002 0.000 0.778 25 G HN 0.305 nan 8.290 nan 0.000 0.536 26 L N 0.531 121.752 121.223 -0.003 0.000 2.477 26 L HA 0.314 4.654 4.340 -0.000 0.000 0.220 26 L C 1.482 178.352 176.870 -0.001 0.000 1.106 26 L CA 0.463 55.301 54.840 -0.005 0.000 0.851 26 L CB 0.051 42.102 42.059 -0.013 0.000 0.994 26 L HN 0.238 nan 8.230 nan 0.000 0.462 27 G N 2.150 110.947 108.800 -0.004 0.000 2.547 27 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 27 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 27 G C -0.403 174.495 174.900 -0.003 0.000 0.871 27 G CA 0.272 45.367 45.100 -0.009 0.000 1.142 27 G HN 0.405 nan 8.290 nan 0.000 0.362 28 L N -0.621 120.601 121.223 -0.003 0.000 2.845 28 L HA 0.570 4.910 4.340 -0.000 0.000 0.253 28 L C 0.603 177.477 176.870 0.006 0.000 0.959 28 L CA -1.315 53.533 54.840 0.013 0.000 1.001 28 L CB 0.366 42.441 42.059 0.028 0.000 1.374 28 L HN 0.251 nan 8.230 nan 0.000 0.469 29 R N 1.612 122.113 120.500 0.001 0.000 2.082 29 R HA 0.196 4.536 4.340 -0.000 0.000 0.218 29 R C 0.809 177.115 176.300 0.010 0.000 1.171 29 R CA 1.277 57.378 56.100 0.001 0.000 0.914 29 R CB -0.142 30.152 30.300 -0.009 0.000 0.806 29 R HN 0.627 nan 8.270 nan 0.000 0.453 30 R N 0.929 121.440 120.500 0.018 0.000 3.255 30 R HA 0.034 4.374 4.340 -0.000 0.000 0.268 30 R C 0.554 176.867 176.300 0.021 0.000 1.121 30 R CA 0.185 56.298 56.100 0.021 0.000 1.133 30 R CB -0.390 29.927 30.300 0.029 0.000 1.038 30 R HN 0.366 nan 8.270 nan 0.000 0.523 31 I N -1.363 119.218 120.570 0.018 0.000 2.366 31 I HA 0.303 4.473 4.170 -0.000 0.000 0.302 31 I C 0.128 176.251 176.117 0.010 0.000 1.194 31 I CA 0.042 61.348 61.300 0.009 0.000 1.667 31 I CB -0.561 37.442 38.000 0.006 0.000 1.501 31 I HN 0.660 nan 8.210 nan 0.000 0.776 32 G N 4.223 113.033 108.800 0.016 0.000 2.815 32 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.234 32 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.234 32 G C 0.232 175.156 174.900 0.041 0.000 0.971 32 G CA 0.322 45.432 45.100 0.017 0.000 1.124 32 G HN 1.021 nan 8.290 nan 0.000 0.435 33 H N 1.388 120.449 119.070 -0.016 0.000 2.568 33 H HA 0.084 4.640 4.556 -0.000 0.000 0.281 33 H C 1.887 177.207 175.328 -0.013 0.000 1.028 33 H CA 2.134 58.174 56.048 -0.013 0.000 1.199 33 H CB 0.111 29.866 29.762 -0.012 0.000 1.352 33 H HN 1.203 nan 8.280 nan 0.000 0.605 34 T N -0.902 113.611 114.554 -0.068 0.000 4.056 34 T HA -0.215 4.135 4.350 -0.000 0.000 0.356 34 T C 0.080 174.722 174.700 -0.097 0.000 0.757 34 T CA 0.548 62.586 62.100 -0.103 0.000 1.949 34 T CB -2.361 66.417 68.868 -0.149 0.000 1.834 34 T HN 0.316 nan 8.240 nan 0.000 0.846 35 V N 1.128 121.049 119.914 0.011 0.000 2.614 35 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 35 V C 0.783 176.895 176.094 0.031 0.000 1.049 35 V CA -0.256 62.096 62.300 0.087 0.000 1.038 35 V CB 1.421 33.343 31.823 0.165 0.000 0.980 35 V HN 0.548 nan 8.190 nan 0.000 0.481 36 E N 6.280 126.497 120.200 0.029 0.000 2.044 36 E HA 0.275 4.625 4.350 -0.000 0.000 0.282 36 E C 0.304 176.915 176.600 0.019 0.000 1.031 36 E CA -0.535 55.872 56.400 0.012 0.000 0.824 36 E CB 1.028 30.731 29.700 0.005 0.000 1.076 36 E HN 0.750 nan 8.360 nan 0.000 0.395 37 R N 3.442 123.948 120.500 0.011 0.000 1.909 37 R HA 0.277 4.617 4.340 -0.000 0.000 0.181 37 R C 0.246 176.550 176.300 0.006 0.000 1.604 37 R CA 0.736 56.842 56.100 0.010 0.000 1.298 37 R CB 0.287 30.590 30.300 0.005 0.000 0.937 37 R HN 0.599 nan 8.270 nan 0.000 0.490 38 E N -1.640 118.561 120.200 0.002 0.000 2.357 38 E HA 0.119 4.469 4.350 -0.000 0.000 0.264 38 E C -1.693 174.906 176.600 -0.001 0.000 1.164 38 E CA -0.420 55.981 56.400 0.001 0.000 0.893 38 E CB 1.106 30.807 29.700 0.002 0.000 1.619 38 E HN 0.210 nan 8.360 nan 0.000 0.464 39 D N 0.894 121.293 120.400 -0.001 0.000 2.613 39 D HA 0.285 4.925 4.640 -0.000 0.000 0.312 39 D C -1.298 175.002 176.300 -0.001 0.000 1.202 39 D CA -0.049 53.950 54.000 -0.002 0.000 0.825 39 D CB 0.196 40.994 40.800 -0.002 0.000 1.113 39 D HN 0.206 nan 8.370 nan 0.000 0.502 40 T N 1.195 115.749 114.554 -0.000 0.000 2.829 40 T HA 0.305 4.655 4.350 -0.000 0.000 0.282 40 T C -1.698 173.003 174.700 0.001 0.000 0.990 40 T CA -1.546 60.554 62.100 0.000 0.000 1.028 40 T CB 1.928 70.797 68.868 0.001 0.000 0.951 40 T HN -0.044 nan 8.240 nan 0.000 0.460 41 P HA -0.101 nan 4.420 nan 0.000 0.224 41 P C 1.143 178.445 177.300 0.003 0.000 1.142 41 P CA 0.613 63.714 63.100 0.002 0.000 0.778 41 P CB 0.044 31.746 31.700 0.003 0.000 0.764 42 A N 0.584 123.406 122.820 0.003 0.000 1.821 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 42 A C 1.913 179.498 177.584 0.003 0.000 1.214 42 A CA 1.875 53.914 52.037 0.004 0.000 0.608 42 A CB -1.620 17.382 19.000 0.004 0.000 0.862 42 A HN 0.222 nan 8.150 nan 0.000 0.448 43 I N -1.435 119.135 120.570 0.001 0.000 2.567 43 I HA -0.067 4.103 4.170 -0.000 0.000 0.257 43 I C 2.078 178.193 176.117 -0.004 0.000 1.184 43 I CA 2.103 63.403 61.300 -0.001 0.000 1.451 43 I CB -0.489 37.510 38.000 -0.002 0.000 1.089 43 I HN 0.345 nan 8.210 nan 0.000 0.441 44 R N 1.201 121.699 120.500 -0.003 0.000 2.246 44 R HA 0.161 4.501 4.340 -0.000 0.000 0.199 44 R C 2.186 178.485 176.300 -0.002 0.000 0.984 44 R CA 0.763 56.861 56.100 -0.005 0.000 1.015 44 R CB -0.344 29.954 30.300 -0.003 0.000 0.930 44 R HN 0.454 nan 8.270 nan 0.000 0.475 45 G N 0.282 109.083 108.800 0.002 0.000 2.572 45 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 45 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 45 G C 1.259 176.164 174.900 0.009 0.000 1.133 45 G CA 0.174 45.279 45.100 0.007 0.000 0.791 45 G HN 0.221 nan 8.290 nan 0.000 0.538 46 M N 0.138 119.739 119.600 0.003 0.000 2.248 46 M HA 0.145 4.625 4.480 -0.000 0.000 0.265 46 M C 2.334 178.626 176.300 -0.014 0.000 1.079 46 M CA 0.429 55.730 55.300 0.002 0.000 1.150 46 M CB -0.186 32.413 32.600 -0.001 0.000 1.366 46 M HN 0.041 nan 8.290 nan 0.000 0.433 47 I N 2.196 122.752 120.570 -0.024 0.000 2.065 47 I HA -0.404 3.766 4.170 -0.000 0.000 0.236 47 I C 2.311 178.402 176.117 -0.042 0.000 1.028 47 I CA 2.149 63.423 61.300 -0.043 0.000 1.299 47 I CB -1.927 36.054 38.000 -0.032 0.000 1.015 47 I HN 0.506 nan 8.210 nan 0.000 0.396 48 N N 2.276 120.968 118.700 -0.014 0.000 2.247 48 N HA -0.218 4.522 4.740 -0.000 0.000 0.189 48 N C 1.635 177.156 175.510 0.018 0.000 1.009 48 N CA 2.117 55.169 53.050 0.004 0.000 0.872 48 N CB -0.631 37.866 38.487 0.017 0.000 0.980 48 N HN 0.431 nan 8.380 nan 0.000 0.436 49 A N 1.131 123.960 122.820 0.015 0.000 1.832 49 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 49 A C 1.913 179.467 177.584 -0.050 0.000 1.200 49 A CA 2.102 54.167 52.037 0.048 0.000 0.610 49 A CB -0.855 18.192 19.000 0.078 0.000 0.842 49 A HN 0.376 nan 8.150 nan 0.000 0.444 50 V N -0.385 119.419 119.914 -0.182 0.000 3.164 50 V HA 0.204 4.324 4.120 -0.000 0.000 0.388 50 V C 1.451 177.232 176.094 -0.523 0.000 1.279 50 V CA 0.606 62.609 62.300 -0.496 0.000 1.426 50 V CB -1.098 30.488 31.823 -0.395 0.000 1.330 50 V HN 0.627 nan 8.190 nan 0.000 0.511 51 S N 1.843 117.381 115.700 -0.269 0.000 2.402 51 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 51 S C 1.498 176.011 174.600 -0.146 0.000 1.021 51 S CA 1.363 59.480 58.200 -0.138 0.000 0.974 51 S CB -0.825 62.378 63.200 0.005 0.000 0.800 51 S HN 0.869 nan 8.310 nan 0.000 0.484 52 F N 1.276 121.179 119.950 -0.079 0.000 2.802 52 F HA 0.488 5.015 4.527 0.000 0.000 0.302 52 F C 0.830 176.598 175.800 -0.053 0.000 1.211 52 F CA -0.549 57.415 58.000 -0.059 0.000 1.431 52 F CB -0.991 37.973 39.000 -0.060 0.000 1.114 52 F HN 0.140 nan 8.300 nan 0.000 0.567 53 M N 1.476 120.806 119.600 -0.449 0.000 4.045 53 M HA 0.421 4.901 4.480 -0.000 0.000 0.498 53 M C -1.190 174.984 176.300 -0.209 0.000 1.896 53 M CA -0.392 54.733 55.300 -0.292 0.000 0.626 53 M CB 1.407 33.769 32.600 -0.396 0.000 1.458 53 M HN -0.078 nan 8.290 nan 0.000 0.556 54 V N -2.424 117.400 119.914 -0.149 0.000 2.737 54 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 54 V C -1.083 174.973 176.094 -0.064 0.000 1.163 54 V CA -0.715 61.522 62.300 -0.105 0.000 0.925 54 V CB 2.030 33.780 31.823 -0.121 0.000 1.037 54 V HN 0.294 nan 8.190 nan 0.000 0.433 55 K N 2.643 123.014 120.400 -0.047 0.000 2.130 55 K HA 0.758 5.078 4.320 -0.000 0.000 0.268 55 K C -1.133 175.448 176.600 -0.032 0.000 0.983 55 K CA -0.479 55.788 56.287 -0.032 0.000 0.893 55 K CB 1.984 34.468 32.500 -0.026 0.000 1.066 55 K HN 0.742 nan 8.250 nan 0.000 0.450 56 V N 3.523 123.421 119.914 -0.025 0.000 2.417 56 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 56 V C -0.183 175.900 176.094 -0.019 0.000 1.024 56 V CA -0.784 61.503 62.300 -0.023 0.000 0.861 56 V CB 1.515 33.326 31.823 -0.020 0.000 0.985 56 V HN 0.757 nan 8.190 nan 0.000 0.436 57 E N 3.246 123.434 120.200 -0.019 0.000 2.151 57 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 57 E C -0.633 175.958 176.600 -0.014 0.000 0.936 57 E CA -0.459 55.931 56.400 -0.017 0.000 0.777 57 E CB 1.572 31.260 29.700 -0.020 0.000 1.108 57 E HN 0.719 nan 8.360 nan 0.000 0.401 58 E N 0.000 120.193 120.200 -0.012 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440