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 3i20_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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 K N 0.725 121.121 120.400 -0.006 0.000 2.329 2 K HA 0.282 4.602 4.320 -0.000 0.000 0.198 2 K C 0.669 177.264 176.600 -0.009 0.000 1.085 2 K CA 2.150 58.433 56.287 -0.007 0.000 0.961 2 K CB 0.160 32.656 32.500 -0.007 0.000 0.971 2 K HN 1.631 nan 8.250 nan 0.000 0.502 3 T N -0.330 114.218 114.554 -0.010 0.000 0.541 3 T HA -0.229 4.121 4.350 -0.000 0.000 0.774 3 T C -0.289 174.402 174.700 -0.015 0.000 0.992 3 T CA 0.836 62.928 62.100 -0.012 0.000 4.077 3 T CB -1.096 67.764 68.868 -0.013 0.000 2.303 3 T HN 0.764 nan 8.240 nan 0.000 0.398 4 I N 0.288 120.847 120.570 -0.018 0.000 2.728 4 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 4 I C -1.671 174.430 176.117 -0.026 0.000 1.623 4 I CA -1.229 60.059 61.300 -0.021 0.000 1.048 4 I CB 1.469 39.458 38.000 -0.018 0.000 1.474 4 I HN 0.929 nan 8.210 nan 0.000 0.439 5 K N 7.913 128.294 120.400 -0.031 0.000 2.201 5 K HA 0.688 5.008 4.320 -0.000 0.000 0.278 5 K C -0.684 175.892 176.600 -0.040 0.000 1.027 5 K CA -0.161 56.101 56.287 -0.040 0.000 0.909 5 K CB 1.393 33.865 32.500 -0.045 0.000 1.062 5 K HN 0.494 nan 8.250 nan 0.000 0.465 6 I N 1.771 122.314 120.570 -0.044 0.000 2.493 6 I HA 0.430 4.600 4.170 -0.000 0.000 0.298 6 I C -0.417 175.675 176.117 -0.042 0.000 0.998 6 I CA -0.797 60.480 61.300 -0.039 0.000 1.137 6 I CB 2.280 40.261 38.000 -0.032 0.000 1.310 6 I HN 0.532 nan 8.210 nan 0.000 0.445 7 T N 3.126 117.660 114.554 -0.034 0.000 2.909 7 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 7 T C 0.269 174.961 174.700 -0.014 0.000 1.073 7 T CA -0.571 61.516 62.100 -0.023 0.000 0.999 7 T CB 2.578 71.430 68.868 -0.027 0.000 1.098 7 T HN 0.564 nan 8.240 nan 0.000 0.477 8 Q N 0.404 120.211 119.800 0.012 0.000 2.311 8 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 8 Q C 1.327 177.320 176.000 -0.012 0.000 0.954 8 Q CA 1.129 56.934 55.803 0.002 0.000 0.885 8 Q CB -0.008 28.748 28.738 0.029 0.000 0.963 8 Q HN 1.016 nan 8.270 nan 0.000 0.471 9 T N -0.577 113.976 114.554 -0.002 0.000 12.278 9 T HA -0.304 4.046 4.350 -0.000 0.000 0.418 9 T C 0.248 174.957 174.700 0.014 0.000 1.446 9 T CA 2.207 64.307 62.100 0.000 0.000 2.394 9 T CB -0.343 68.517 68.868 -0.013 0.000 2.852 9 T HN 0.438 nan 8.240 nan 0.000 0.835 10 R N 0.307 120.817 120.500 0.016 0.000 2.740 10 R HA 0.595 4.935 4.340 -0.000 0.000 0.273 10 R C -0.485 175.840 176.300 0.041 0.000 0.998 10 R CA 0.169 56.293 56.100 0.039 0.000 0.900 10 R CB 1.907 32.251 30.300 0.073 0.000 1.223 10 R HN 0.259 nan 8.270 nan 0.000 0.466 11 S N 0.812 116.541 115.700 0.048 0.000 2.560 11 S HA 0.080 4.550 4.470 -0.000 0.000 0.276 11 S C 0.673 175.310 174.600 0.061 0.000 1.350 11 S CA 0.660 58.888 58.200 0.045 0.000 1.024 11 S CB 0.814 64.039 63.200 0.042 0.000 0.864 11 S HN 0.648 nan 8.310 nan 0.000 0.536 12 A N 4.198 127.048 122.820 0.049 0.000 2.465 12 A HA 0.352 4.672 4.320 -0.000 0.000 0.255 12 A C 1.454 179.078 177.584 0.067 0.000 1.274 12 A CA -0.369 51.703 52.037 0.059 0.000 0.920 12 A CB -0.274 18.746 19.000 0.034 0.000 1.033 12 A HN 0.809 nan 8.150 nan 0.000 0.516 13 I N -0.272 120.333 120.570 0.059 0.000 2.130 13 I HA -0.113 4.057 4.170 -0.000 0.000 0.232 13 I C 2.528 178.678 176.117 0.054 0.000 1.064 13 I CA 1.522 62.851 61.300 0.047 0.000 1.338 13 I CB -0.526 37.494 38.000 0.034 0.000 1.084 13 I HN 0.394 nan 8.210 nan 0.000 0.404 14 G N 0.752 109.585 108.800 0.056 0.000 2.776 14 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 14 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 14 G C 0.742 175.684 174.900 0.070 0.000 1.145 14 G CA -0.084 45.045 45.100 0.048 0.000 0.791 14 G HN 0.158 nan 8.290 nan 0.000 0.530 15 R N -0.621 119.948 120.500 0.115 0.000 2.707 15 R HA 0.442 4.782 4.340 -0.000 0.000 0.270 15 R C 0.697 177.075 176.300 0.131 0.000 1.083 15 R CA -0.378 55.838 56.100 0.194 0.000 1.182 15 R CB 0.375 30.856 30.300 0.302 0.000 1.084 15 R HN 0.090 nan 8.270 nan 0.000 0.528 16 L N 3.106 124.399 121.223 0.116 0.000 2.452 16 L HA 0.150 4.490 4.340 -0.000 0.000 0.267 16 L C -1.346 175.516 176.870 -0.013 0.000 1.188 16 L CA -1.579 53.229 54.840 -0.053 0.000 0.821 16 L CB 0.571 42.448 42.059 -0.302 0.000 1.102 16 L HN 0.449 nan 8.230 nan 0.000 0.470 17 P HA -0.147 nan 4.420 nan 0.000 0.215 17 P C 1.165 178.471 177.300 0.009 0.000 1.153 17 P CA 1.293 64.394 63.100 0.001 0.000 0.853 17 P CB 0.174 31.867 31.700 -0.012 0.000 0.788 18 K N -1.300 119.079 120.400 -0.035 0.000 1.991 18 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 18 K C 2.167 178.824 176.600 0.095 0.000 1.049 18 K CA 1.549 57.837 56.287 0.001 0.000 0.932 18 K CB -0.875 31.603 32.500 -0.036 0.000 0.717 18 K HN 0.236 nan 8.250 nan 0.000 0.441 19 H N 1.058 120.164 119.070 0.060 0.000 2.297 19 H HA -0.179 4.377 4.556 -0.000 0.000 0.289 19 H C 2.105 177.454 175.328 0.034 0.000 1.105 19 H CA 1.743 57.833 56.048 0.070 0.000 1.219 19 H CB -0.380 29.477 29.762 0.158 0.000 1.351 19 H HN 0.158 nan 8.280 nan 0.000 0.481 20 K N -0.013 120.491 120.400 0.174 0.000 2.001 20 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 20 K C 2.423 179.058 176.600 0.058 0.000 1.050 20 K CA 1.409 57.750 56.287 0.090 0.000 0.934 20 K CB -0.305 32.235 32.500 0.066 0.000 0.718 20 K HN 0.273 nan 8.250 nan 0.000 0.443 21 A N 0.540 123.391 122.820 0.052 0.000 2.042 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 21 A C 2.135 179.738 177.584 0.031 0.000 1.167 21 A CA 2.317 54.374 52.037 0.033 0.000 0.649 21 A CB -0.931 18.085 19.000 0.028 0.000 0.809 21 A HN 0.362 nan 8.150 nan 0.000 0.457 22 T N 0.046 114.627 114.554 0.044 0.000 2.809 22 T HA -0.020 4.330 4.350 -0.000 0.000 0.260 22 T C 1.770 176.473 174.700 0.006 0.000 1.039 22 T CA 1.021 63.138 62.100 0.028 0.000 1.141 22 T CB -0.243 68.649 68.868 0.040 0.000 0.869 22 T HN 0.215 nan 8.240 nan 0.000 0.437 23 L N 1.075 122.299 121.223 0.002 0.000 2.010 23 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 23 L C 2.395 179.265 176.870 -0.001 0.000 1.077 23 L CA 1.628 56.461 54.840 -0.011 0.000 0.773 23 L CB -1.602 40.453 42.059 -0.006 0.000 0.892 23 L HN 0.280 nan 8.230 nan 0.000 0.436 24 L N -0.274 120.952 121.223 0.005 0.000 1.971 24 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 24 L C 2.433 179.306 176.870 0.006 0.000 1.072 24 L CA 2.173 57.016 54.840 0.004 0.000 0.758 24 L CB -0.915 41.147 42.059 0.006 0.000 0.889 24 L HN 0.347 nan 8.230 nan 0.000 0.433 25 G N -0.530 108.274 108.800 0.007 0.000 2.475 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 25 G C 1.548 176.451 174.900 0.006 0.000 1.125 25 G CA 1.092 46.196 45.100 0.007 0.000 0.755 25 G HN 0.425 nan 8.290 nan 0.000 0.565 26 L N 0.420 121.645 121.223 0.003 0.000 2.465 26 L HA 0.157 4.497 4.340 -0.000 0.000 0.224 26 L C 1.959 178.841 176.870 0.021 0.000 1.145 26 L CA 0.356 55.199 54.840 0.004 0.000 0.834 26 L CB -0.368 41.686 42.059 -0.008 0.000 0.944 26 L HN 0.374 nan 8.230 nan 0.000 0.451 27 G N 1.395 110.208 108.800 0.022 0.000 2.338 27 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.296 27 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.296 27 G C -0.161 174.785 174.900 0.077 0.000 1.040 27 G CA 0.031 45.153 45.100 0.036 0.000 1.004 27 G HN 0.264 nan 8.290 nan 0.000 0.509 28 L N -0.400 120.854 121.223 0.052 0.000 2.287 28 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 28 L C 1.648 178.489 176.870 -0.048 0.000 1.022 28 L CA -1.252 53.640 54.840 0.087 0.000 0.814 28 L CB 1.243 43.337 42.059 0.058 0.000 1.217 28 L HN 0.152 nan 8.230 nan 0.000 0.420 29 R N 2.092 122.445 120.500 -0.245 0.000 2.074 29 R HA 0.223 4.563 4.340 -0.000 0.000 0.218 29 R C 0.051 176.262 176.300 -0.148 0.000 1.137 29 R CA 0.458 56.394 56.100 -0.274 0.000 0.998 29 R CB 0.234 30.252 30.300 -0.470 0.000 0.895 29 R HN 0.526 nan 8.270 nan 0.000 0.442 30 R N -0.011 120.420 120.500 -0.114 0.000 2.799 30 R HA 0.357 4.697 4.340 -0.000 0.000 0.270 30 R C -0.481 175.830 176.300 0.019 0.000 1.010 30 R CA -0.768 55.311 56.100 -0.035 0.000 0.916 30 R CB 0.830 31.110 30.300 -0.032 0.000 1.228 30 R HN 0.077 nan 8.270 nan 0.000 0.469 31 I N -0.165 120.418 120.570 0.021 0.000 2.741 31 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 31 I C 0.840 176.983 176.117 0.044 0.000 1.192 31 I CA 0.846 62.164 61.300 0.030 0.000 1.426 31 I CB 0.041 38.055 38.000 0.023 0.000 1.367 31 I HN 0.809 nan 8.210 nan 0.000 0.563 32 G N 3.552 112.381 108.800 0.048 0.000 2.171 32 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.238 32 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.238 32 G C 0.504 175.451 174.900 0.077 0.000 1.039 32 G CA 0.606 45.732 45.100 0.044 0.000 0.759 32 G HN 1.095 nan 8.290 nan 0.000 0.501 33 H N 0.743 119.806 119.070 -0.012 0.000 2.363 33 H HA 0.178 4.734 4.556 -0.000 0.000 0.301 33 H C 1.460 176.781 175.328 -0.012 0.000 1.074 33 H CA 2.627 58.669 56.048 -0.011 0.000 1.354 33 H CB 0.067 29.822 29.762 -0.012 0.000 1.397 33 H HN 0.960 nan 8.280 nan 0.000 0.516 34 T N -0.634 113.835 114.554 -0.142 0.000 0.543 34 T HA -0.088 4.262 4.350 -0.000 0.000 0.774 34 T C -0.608 173.858 174.700 -0.390 0.000 0.992 34 T CA 0.613 62.585 62.100 -0.213 0.000 4.075 34 T CB -1.452 67.314 68.868 -0.169 0.000 2.302 34 T HN 0.487 nan 8.240 nan 0.000 0.398 35 V N 1.971 121.768 119.914 -0.196 0.000 3.216 35 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 35 V C -1.496 174.551 176.094 -0.078 0.000 1.286 35 V CA -0.867 61.343 62.300 -0.150 0.000 1.048 35 V CB 2.502 34.295 31.823 -0.050 0.000 1.081 35 V HN 0.938 nan 8.190 nan 0.000 0.442 36 E N 2.988 123.156 120.200 -0.053 0.000 2.129 36 E HA 0.698 5.048 4.350 -0.000 0.000 0.268 36 E C -1.298 175.289 176.600 -0.021 0.000 0.900 36 E CA -0.744 55.634 56.400 -0.036 0.000 0.755 36 E CB 2.109 31.789 29.700 -0.034 0.000 1.117 36 E HN 0.397 nan 8.360 nan 0.000 0.410 37 R N 1.683 122.172 120.500 -0.019 0.000 2.750 37 R HA 0.241 4.581 4.340 -0.000 0.000 0.281 37 R C -0.788 175.505 176.300 -0.012 0.000 0.972 37 R CA -0.881 55.212 56.100 -0.012 0.000 0.912 37 R CB 1.081 31.375 30.300 -0.010 0.000 1.187 37 R HN 0.458 nan 8.270 nan 0.000 0.464 38 E N 0.359 120.554 120.200 -0.008 0.000 2.461 38 E HA -0.049 4.301 4.350 -0.000 0.000 0.263 38 E C -0.137 176.458 176.600 -0.008 0.000 1.143 38 E CA 0.107 56.503 56.400 -0.008 0.000 0.994 38 E CB 0.385 30.082 29.700 -0.005 0.000 0.973 38 E HN 0.341 nan 8.360 nan 0.000 0.457 39 D N 0.388 120.783 120.400 -0.008 0.000 2.722 39 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 39 D C -0.586 175.710 176.300 -0.006 0.000 1.249 39 D CA -0.124 53.871 54.000 -0.008 0.000 0.830 39 D CB -0.204 40.591 40.800 -0.008 0.000 1.025 39 D HN 0.308 nan 8.370 nan 0.000 0.486 40 T N 0.068 114.619 114.554 -0.005 0.000 2.856 40 T HA 0.156 4.506 4.350 -0.000 0.000 0.306 40 T C -1.663 173.035 174.700 -0.004 0.000 1.062 40 T CA -1.287 60.810 62.100 -0.004 0.000 1.083 40 T CB 1.332 70.198 68.868 -0.003 0.000 0.984 40 T HN 0.009 nan 8.240 nan 0.000 0.542 41 P HA 0.206 nan 4.420 nan 0.000 0.236 41 P C 0.817 178.116 177.300 -0.001 0.000 1.177 41 P CA 0.252 63.351 63.100 -0.002 0.000 0.773 41 P CB 0.027 31.727 31.700 -0.000 0.000 0.878 42 A N 0.835 123.654 122.820 -0.001 0.000 1.854 42 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 42 A C 1.968 179.552 177.584 -0.001 0.000 1.192 42 A CA 1.730 53.767 52.037 0.000 0.000 0.611 42 A CB -1.481 17.520 19.000 0.001 0.000 0.832 42 A HN 0.289 nan 8.150 nan 0.000 0.442 43 I N -2.443 118.124 120.570 -0.004 0.000 2.928 43 I HA 0.122 4.292 4.170 -0.000 0.000 0.266 43 I C 1.936 178.046 176.117 -0.011 0.000 1.234 43 I CA 1.520 62.816 61.300 -0.007 0.000 1.483 43 I CB -0.226 37.769 38.000 -0.007 0.000 1.097 43 I HN 0.106 nan 8.210 nan 0.000 0.455 44 R N 1.678 122.172 120.500 -0.009 0.000 2.090 44 R HA 0.126 4.465 4.340 -0.000 0.000 0.228 44 R C 2.300 178.594 176.300 -0.011 0.000 1.110 44 R CA 1.560 57.653 56.100 -0.012 0.000 0.973 44 R CB -1.297 28.998 30.300 -0.009 0.000 0.869 44 R HN 0.456 nan 8.270 nan 0.000 0.440 45 G N 0.535 109.332 108.800 -0.005 0.000 2.469 45 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 45 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 45 G C 1.378 176.277 174.900 -0.002 0.000 1.150 45 G CA 1.369 46.469 45.100 0.000 0.000 0.763 45 G HN 0.339 nan 8.290 nan 0.000 0.561 46 M N -0.012 119.585 119.600 -0.006 0.000 2.099 46 M HA 0.090 4.570 4.480 -0.000 0.000 0.262 46 M C 2.593 178.870 176.300 -0.038 0.000 1.067 46 M CA 1.139 56.432 55.300 -0.013 0.000 1.124 46 M CB -0.479 32.114 32.600 -0.012 0.000 1.353 46 M HN 0.129 nan 8.290 nan 0.000 0.410 47 I N 0.891 121.436 120.570 -0.042 0.000 2.194 47 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 47 I C 2.337 178.407 176.117 -0.077 0.000 1.093 47 I CA 1.551 62.813 61.300 -0.065 0.000 1.355 47 I CB -0.755 37.216 38.000 -0.049 0.000 1.046 47 I HN 0.446 nan 8.210 nan 0.000 0.413 48 N N 1.312 119.985 118.700 -0.044 0.000 2.106 48 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 48 N C 1.858 177.349 175.510 -0.033 0.000 1.029 48 N CA 1.847 54.879 53.050 -0.031 0.000 0.848 48 N CB -0.193 38.291 38.487 -0.005 0.000 1.007 48 N HN 0.301 nan 8.380 nan 0.000 0.423 49 A N 0.205 123.015 122.820 -0.017 0.000 1.869 49 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 49 A C 1.918 179.457 177.584 -0.074 0.000 1.203 49 A CA 2.564 54.614 52.037 0.022 0.000 0.638 49 A CB -1.257 17.773 19.000 0.050 0.000 0.831 49 A HN 0.545 nan 8.150 nan 0.000 0.450 50 V N -1.344 118.428 119.914 -0.237 0.000 3.170 50 V HA 0.207 4.327 4.120 -0.000 0.000 0.354 50 V C 1.648 177.312 176.094 -0.716 0.000 1.350 50 V CA 0.796 62.712 62.300 -0.640 0.000 1.244 50 V CB -1.080 30.422 31.823 -0.535 0.000 1.222 50 V HN 0.745 nan 8.190 nan 0.000 0.478 51 S N 2.711 118.202 115.700 -0.350 0.000 2.381 51 S HA -0.346 4.124 4.470 -0.000 0.000 0.230 51 S C 1.715 176.180 174.600 -0.225 0.000 1.052 51 S CA 2.127 60.203 58.200 -0.208 0.000 1.068 51 S CB -1.401 61.765 63.200 -0.056 0.000 0.918 51 S HN 1.112 nan 8.310 nan 0.000 0.448 52 F N 1.925 121.829 119.950 -0.076 0.000 2.529 52 F HA 0.209 4.736 4.527 -0.000 0.000 0.297 52 F C 1.419 177.184 175.800 -0.059 0.000 1.114 52 F CA 0.506 58.469 58.000 -0.063 0.000 1.467 52 F CB -0.856 38.103 39.000 -0.069 0.000 1.096 52 F HN 0.371 nan 8.300 nan 0.000 0.586 53 M N 0.470 119.777 119.600 -0.489 0.000 3.859 53 M HA 0.592 5.072 4.480 -0.000 0.000 0.494 53 M C -1.373 174.793 176.300 -0.223 0.000 1.804 53 M CA -0.631 54.508 55.300 -0.268 0.000 0.670 53 M CB 0.900 33.322 32.600 -0.296 0.000 1.466 53 M HN -0.107 nan 8.290 nan 0.000 0.548 54 V N -2.332 117.477 119.914 -0.175 0.000 3.120 54 V HA 0.711 4.831 4.120 -0.000 0.000 0.303 54 V C -1.386 174.665 176.094 -0.071 0.000 1.238 54 V CA -0.760 61.474 62.300 -0.111 0.000 1.008 54 V CB 2.090 33.838 31.823 -0.124 0.000 1.064 54 V HN 0.469 nan 8.190 nan 0.000 0.434 55 K N 1.554 121.926 120.400 -0.047 0.000 2.259 55 K HA 0.876 5.196 4.320 -0.000 0.000 0.249 55 K C -1.981 174.598 176.600 -0.035 0.000 0.942 55 K CA -0.749 55.518 56.287 -0.034 0.000 0.816 55 K CB 2.573 35.060 32.500 -0.022 0.000 1.155 55 K HN 1.020 nan 8.250 nan 0.000 0.428 56 V N 3.062 122.958 119.914 -0.031 0.000 2.638 56 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 56 V C -1.828 174.252 176.094 -0.024 0.000 1.052 56 V CA -0.387 61.895 62.300 -0.030 0.000 0.885 56 V CB 1.877 33.681 31.823 -0.031 0.000 0.999 56 V HN 0.963 nan 8.190 nan 0.000 0.424 57 E N 5.611 125.796 120.200 -0.024 0.000 2.176 57 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 57 E C -0.939 175.649 176.600 -0.020 0.000 0.893 57 E CA -0.646 55.742 56.400 -0.021 0.000 0.761 57 E CB 1.969 31.656 29.700 -0.022 0.000 1.133 57 E HN 0.832 nan 8.360 nan 0.000 0.409 58 E N 0.000 120.190 120.200 -0.016 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 -0.015 0.000 0.976 58 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440