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 3i1n_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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 K N 0.609 121.005 120.400 -0.007 0.000 2.424 2 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 2 K C 0.491 177.085 176.600 -0.010 0.000 1.190 2 K CA 2.064 58.346 56.287 -0.008 0.000 0.935 2 K CB 0.455 32.950 32.500 -0.007 0.000 1.087 2 K HN 1.621 nan 8.250 nan 0.000 0.524 3 T N -0.045 114.502 114.554 -0.011 0.000 0.541 3 T HA -0.213 4.137 4.350 -0.000 0.000 0.774 3 T C -0.351 174.339 174.700 -0.017 0.000 0.992 3 T CA 0.813 62.905 62.100 -0.014 0.000 4.077 3 T CB -1.128 67.731 68.868 -0.015 0.000 2.303 3 T HN 0.693 nan 8.240 nan 0.000 0.398 4 I N 0.833 121.391 120.570 -0.020 0.000 2.741 4 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 4 I C -1.231 174.869 176.117 -0.029 0.000 1.482 4 I CA -1.271 60.016 61.300 -0.022 0.000 1.050 4 I CB 1.765 39.753 38.000 -0.019 0.000 1.388 4 I HN 0.915 nan 8.210 nan 0.000 0.428 5 K N 7.487 127.867 120.400 -0.033 0.000 2.185 5 K HA 0.701 5.021 4.320 -0.000 0.000 0.271 5 K C -0.672 175.903 176.600 -0.042 0.000 1.013 5 K CA -0.149 56.112 56.287 -0.043 0.000 0.943 5 K CB 1.126 33.598 32.500 -0.047 0.000 0.998 5 K HN 0.512 nan 8.250 nan 0.000 0.468 6 I N 1.249 121.789 120.570 -0.050 0.000 2.582 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 6 I C -0.759 175.328 176.117 -0.049 0.000 1.066 6 I CA -0.817 60.456 61.300 -0.046 0.000 1.053 6 I CB 2.480 40.456 38.000 -0.040 0.000 1.241 6 I HN 0.556 nan 8.210 nan 0.000 0.421 7 T N 2.944 117.474 114.554 -0.040 0.000 2.909 7 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 7 T C 0.327 175.017 174.700 -0.017 0.000 1.073 7 T CA -0.579 61.505 62.100 -0.027 0.000 0.999 7 T CB 2.857 71.708 68.868 -0.028 0.000 1.098 7 T HN 0.563 nan 8.240 nan 0.000 0.477 8 Q N 0.239 120.045 119.800 0.009 0.000 2.187 8 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 8 Q C 1.143 177.135 176.000 -0.013 0.000 0.957 8 Q CA 1.282 57.085 55.803 0.000 0.000 0.857 8 Q CB -0.009 28.746 28.738 0.028 0.000 0.929 8 Q HN 1.002 nan 8.270 nan 0.000 0.453 9 T N -0.721 113.833 114.554 -0.001 0.000 10.665 9 T HA -0.270 4.080 4.350 -0.000 0.000 0.384 9 T C 0.100 174.808 174.700 0.013 0.000 1.689 9 T CA 2.044 64.144 62.100 -0.000 0.000 2.678 9 T CB -0.301 68.557 68.868 -0.016 0.000 2.663 9 T HN 0.420 nan 8.240 nan 0.000 0.987 10 R N 0.137 120.647 120.500 0.016 0.000 2.604 10 R HA 0.517 4.857 4.340 -0.000 0.000 0.261 10 R C -0.666 175.660 176.300 0.043 0.000 1.080 10 R CA 0.237 56.362 56.100 0.040 0.000 0.917 10 R CB 1.573 31.918 30.300 0.074 0.000 1.252 10 R HN 0.173 nan 8.270 nan 0.000 0.456 11 S N 1.259 116.989 115.700 0.050 0.000 2.569 11 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 11 S C 0.546 175.186 174.600 0.066 0.000 1.353 11 S CA 0.530 58.758 58.200 0.046 0.000 1.023 11 S CB 0.944 64.168 63.200 0.041 0.000 0.876 11 S HN 0.635 nan 8.310 nan 0.000 0.540 12 A N 4.470 127.322 122.820 0.055 0.000 2.610 12 A HA 0.381 4.701 4.320 -0.000 0.000 0.286 12 A C 1.224 178.852 177.584 0.073 0.000 1.306 12 A CA -0.444 51.637 52.037 0.074 0.000 0.942 12 A CB -0.387 18.644 19.000 0.051 0.000 1.112 12 A HN 0.822 nan 8.150 nan 0.000 0.527 13 I N -0.294 120.313 120.570 0.062 0.000 2.130 13 I HA -0.102 4.068 4.170 -0.000 0.000 0.232 13 I C 2.414 178.562 176.117 0.052 0.000 1.064 13 I CA 1.487 62.816 61.300 0.048 0.000 1.338 13 I CB -0.343 37.678 38.000 0.034 0.000 1.084 13 I HN 0.425 nan 8.210 nan 0.000 0.404 14 G N 0.938 109.769 108.800 0.052 0.000 3.094 14 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.208 14 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.208 14 G C 0.560 175.499 174.900 0.066 0.000 1.189 14 G CA -0.158 44.969 45.100 0.045 0.000 0.856 14 G HN 0.118 nan 8.290 nan 0.000 0.510 15 R N -0.549 120.015 120.500 0.106 0.000 2.615 15 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 15 R C 0.719 177.098 176.300 0.133 0.000 1.081 15 R CA -0.434 55.777 56.100 0.185 0.000 1.154 15 R CB 0.472 30.930 30.300 0.264 0.000 1.063 15 R HN 0.103 nan 8.270 nan 0.000 0.519 16 L N 3.880 125.183 121.223 0.134 0.000 2.461 16 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 16 L C -1.321 175.521 176.870 -0.047 0.000 1.197 16 L CA -1.404 53.391 54.840 -0.076 0.000 0.836 16 L CB 0.559 42.389 42.059 -0.381 0.000 1.105 16 L HN 0.467 nan 8.230 nan 0.000 0.477 17 P HA -0.191 nan 4.420 nan 0.000 0.215 17 P C 1.167 178.458 177.300 -0.015 0.000 1.157 17 P CA 1.488 64.577 63.100 -0.019 0.000 0.874 17 P CB 0.169 31.853 31.700 -0.026 0.000 0.790 18 K N -1.646 118.713 120.400 -0.068 0.000 2.026 18 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 18 K C 2.191 178.832 176.600 0.068 0.000 1.048 18 K CA 1.348 57.617 56.287 -0.028 0.000 0.929 18 K CB -0.669 31.794 32.500 -0.063 0.000 0.713 18 K HN 0.267 nan 8.250 nan 0.000 0.439 19 H N 1.175 120.285 119.070 0.067 0.000 2.289 19 H HA -0.146 4.410 4.556 -0.000 0.000 0.294 19 H C 2.014 177.367 175.328 0.041 0.000 1.095 19 H CA 1.494 57.590 56.048 0.079 0.000 1.256 19 H CB -0.289 29.578 29.762 0.175 0.000 1.359 19 H HN 0.136 nan 8.280 nan 0.000 0.487 20 K N 0.223 120.724 120.400 0.169 0.000 1.971 20 K HA -0.163 4.157 4.320 -0.000 0.000 0.221 20 K C 2.463 179.099 176.600 0.060 0.000 1.050 20 K CA 1.496 57.838 56.287 0.091 0.000 0.967 20 K CB -0.428 32.111 32.500 0.063 0.000 0.733 20 K HN 0.231 nan 8.250 nan 0.000 0.445 21 A N 0.782 123.629 122.820 0.046 0.000 1.944 21 A HA -0.338 3.982 4.320 -0.000 0.000 0.222 21 A C 2.299 179.904 177.584 0.034 0.000 1.237 21 A CA 2.854 54.910 52.037 0.032 0.000 0.668 21 A CB -1.601 17.414 19.000 0.025 0.000 0.830 21 A HN 0.480 nan 8.150 nan 0.000 0.471 22 T N 0.056 114.640 114.554 0.050 0.000 2.684 22 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 22 T C 1.754 176.464 174.700 0.017 0.000 1.036 22 T CA 1.467 63.590 62.100 0.038 0.000 1.148 22 T CB -0.351 68.552 68.868 0.059 0.000 0.863 22 T HN 0.227 nan 8.240 nan 0.000 0.436 23 L N 0.745 121.978 121.223 0.017 0.000 2.089 23 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 23 L C 2.288 179.164 176.870 0.010 0.000 1.079 23 L CA 1.441 56.282 54.840 0.002 0.000 0.758 23 L CB -1.451 40.612 42.059 0.007 0.000 0.891 23 L HN 0.304 nan 8.230 nan 0.000 0.433 24 L N -0.813 120.419 121.223 0.014 0.000 2.056 24 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 24 L C 2.261 179.138 176.870 0.012 0.000 1.078 24 L CA 1.515 56.362 54.840 0.012 0.000 0.749 24 L CB -0.556 41.510 42.059 0.011 0.000 0.901 24 L HN 0.311 nan 8.230 nan 0.000 0.433 25 G N -0.641 108.167 108.800 0.012 0.000 2.534 25 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 25 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 25 G C 1.464 176.369 174.900 0.009 0.000 1.128 25 G CA 0.320 45.426 45.100 0.011 0.000 0.784 25 G HN 0.365 nan 8.290 nan 0.000 0.542 26 L N 0.002 121.230 121.223 0.009 0.000 2.509 26 L HA 0.224 4.564 4.340 -0.000 0.000 0.222 26 L C 1.895 178.780 176.870 0.025 0.000 1.123 26 L CA 0.404 55.249 54.840 0.008 0.000 0.856 26 L CB 0.026 42.082 42.059 -0.005 0.000 0.985 26 L HN 0.330 nan 8.230 nan 0.000 0.456 27 G N 1.364 110.183 108.800 0.031 0.000 2.295 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 27 G C -0.103 174.859 174.900 0.104 0.000 1.055 27 G CA -0.044 45.087 45.100 0.051 0.000 0.922 27 G HN 0.244 nan 8.290 nan 0.000 0.503 28 L N -0.217 121.053 121.223 0.079 0.000 2.265 28 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 28 L C 1.806 178.676 176.870 -0.001 0.000 1.033 28 L CA -1.153 53.763 54.840 0.125 0.000 0.814 28 L CB 1.046 43.149 42.059 0.074 0.000 1.203 28 L HN 0.111 nan 8.230 nan 0.000 0.423 29 R N 2.167 122.560 120.500 -0.178 0.000 2.080 29 R HA 0.164 4.504 4.340 -0.000 0.000 0.222 29 R C 0.132 176.335 176.300 -0.162 0.000 1.107 29 R CA 0.643 56.576 56.100 -0.278 0.000 0.980 29 R CB 0.208 30.169 30.300 -0.566 0.000 0.879 29 R HN 0.553 nan 8.270 nan 0.000 0.439 30 R N -0.587 119.844 120.500 -0.114 0.000 2.752 30 R HA 0.313 4.653 4.340 -0.000 0.000 0.271 30 R C -0.645 175.666 176.300 0.018 0.000 1.026 30 R CA -0.759 55.318 56.100 -0.039 0.000 0.901 30 R CB 0.932 31.204 30.300 -0.046 0.000 1.243 30 R HN 0.060 nan 8.270 nan 0.000 0.463 31 I N 0.191 120.772 120.570 0.018 0.000 2.828 31 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 31 I C 0.777 176.918 176.117 0.041 0.000 1.206 31 I CA 1.090 62.406 61.300 0.027 0.000 1.420 31 I CB -0.133 37.880 38.000 0.021 0.000 1.368 31 I HN 0.821 nan 8.210 nan 0.000 0.556 32 G N 3.696 112.524 108.800 0.047 0.000 2.149 32 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.235 32 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.235 32 G C 0.563 175.514 174.900 0.084 0.000 1.018 32 G CA 0.566 45.694 45.100 0.047 0.000 0.728 32 G HN 1.048 nan 8.290 nan 0.000 0.508 33 H N 0.854 119.916 119.070 -0.012 0.000 2.293 33 H HA 0.112 4.668 4.556 -0.000 0.000 0.300 33 H C 1.516 176.837 175.328 -0.012 0.000 1.082 33 H CA 2.900 58.942 56.048 -0.011 0.000 1.308 33 H CB -0.143 29.612 29.762 -0.012 0.000 1.375 33 H HN 1.037 nan 8.280 nan 0.000 0.495 34 T N -0.922 113.550 114.554 -0.137 0.000 0.543 34 T HA -0.035 4.315 4.350 -0.000 0.000 0.774 34 T C -0.727 173.759 174.700 -0.357 0.000 0.992 34 T CA 0.565 62.547 62.100 -0.197 0.000 4.075 34 T CB -1.477 67.307 68.868 -0.140 0.000 2.302 34 T HN 0.531 nan 8.240 nan 0.000 0.398 35 V N 2.271 122.061 119.914 -0.207 0.000 3.236 35 V HA 0.611 4.731 4.120 -0.000 0.000 0.287 35 V C -1.631 174.407 176.094 -0.093 0.000 1.491 35 V CA -0.832 61.358 62.300 -0.184 0.000 1.037 35 V CB 2.422 34.156 31.823 -0.148 0.000 1.160 35 V HN 0.970 nan 8.190 nan 0.000 0.453 36 E N 4.076 124.235 120.200 -0.068 0.000 2.165 36 E HA 0.783 5.133 4.350 -0.000 0.000 0.266 36 E C -1.248 175.334 176.600 -0.029 0.000 0.889 36 E CA -0.889 55.484 56.400 -0.045 0.000 0.756 36 E CB 2.332 32.007 29.700 -0.040 0.000 1.131 36 E HN 0.418 nan 8.360 nan 0.000 0.411 37 R N 1.410 121.896 120.500 -0.024 0.000 2.854 37 R HA 0.290 4.630 4.340 -0.000 0.000 0.271 37 R C -0.968 175.324 176.300 -0.014 0.000 0.994 37 R CA -1.005 55.085 56.100 -0.016 0.000 0.945 37 R CB 0.996 31.287 30.300 -0.014 0.000 1.194 37 R HN 0.476 nan 8.270 nan 0.000 0.476 38 E N 0.225 120.419 120.200 -0.011 0.000 2.404 38 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 38 E C -0.264 176.331 176.600 -0.010 0.000 1.074 38 E CA -0.159 56.236 56.400 -0.009 0.000 0.917 38 E CB 0.423 30.119 29.700 -0.007 0.000 0.965 38 E HN 0.301 nan 8.360 nan 0.000 0.433 39 D N 1.380 121.774 120.400 -0.009 0.000 3.008 39 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 39 D C -0.651 175.645 176.300 -0.007 0.000 1.222 39 D CA 0.035 54.029 54.000 -0.009 0.000 0.883 39 D CB -0.423 40.371 40.800 -0.009 0.000 1.110 39 D HN 0.289 nan 8.370 nan 0.000 0.455 40 T N 0.287 114.837 114.554 -0.006 0.000 2.897 40 T HA 0.198 4.548 4.350 -0.000 0.000 0.294 40 T C -1.533 173.165 174.700 -0.004 0.000 1.004 40 T CA -1.739 60.358 62.100 -0.004 0.000 1.106 40 T CB 1.465 70.331 68.868 -0.003 0.000 0.949 40 T HN 0.041 nan 8.240 nan 0.000 0.520 41 P HA 0.010 nan 4.420 nan 0.000 0.220 41 P C 1.145 178.445 177.300 -0.001 0.000 1.148 41 P CA 0.745 63.844 63.100 -0.001 0.000 0.803 41 P CB -0.013 31.687 31.700 0.000 0.000 0.782 42 A N 0.647 123.467 122.820 -0.000 0.000 1.883 42 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 42 A C 2.062 179.646 177.584 -0.001 0.000 1.186 42 A CA 2.191 54.228 52.037 0.001 0.000 0.624 42 A CB -1.649 17.352 19.000 0.001 0.000 0.822 42 A HN 0.335 nan 8.150 nan 0.000 0.444 43 I N -2.658 117.910 120.570 -0.003 0.000 2.928 43 I HA 0.116 4.286 4.170 -0.000 0.000 0.266 43 I C 1.889 178.000 176.117 -0.010 0.000 1.234 43 I CA 1.595 62.891 61.300 -0.006 0.000 1.483 43 I CB -0.215 37.781 38.000 -0.008 0.000 1.097 43 I HN 0.093 nan 8.210 nan 0.000 0.455 44 R N 1.477 121.972 120.500 -0.009 0.000 2.235 44 R HA 0.158 4.498 4.340 -0.000 0.000 0.213 44 R C 2.144 178.438 176.300 -0.009 0.000 1.059 44 R CA 1.218 57.312 56.100 -0.011 0.000 0.997 44 R CB -0.958 29.337 30.300 -0.008 0.000 0.884 44 R HN 0.503 nan 8.270 nan 0.000 0.462 45 G N -0.135 108.663 108.800 -0.004 0.000 2.403 45 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 45 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 45 G C 1.327 176.227 174.900 0.001 0.000 1.154 45 G CA 0.631 45.733 45.100 0.002 0.000 0.784 45 G HN 0.257 nan 8.290 nan 0.000 0.538 46 M N 0.174 119.771 119.600 -0.005 0.000 2.077 46 M HA 0.074 4.554 4.480 -0.000 0.000 0.261 46 M C 2.587 178.866 176.300 -0.035 0.000 1.070 46 M CA 1.131 56.425 55.300 -0.010 0.000 1.125 46 M CB -0.516 32.078 32.600 -0.009 0.000 1.339 46 M HN 0.143 nan 8.290 nan 0.000 0.409 47 I N 0.842 121.388 120.570 -0.041 0.000 2.087 47 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 47 I C 2.355 178.428 176.117 -0.075 0.000 1.054 47 I CA 1.847 63.108 61.300 -0.064 0.000 1.311 47 I CB -0.987 36.984 38.000 -0.049 0.000 1.024 47 I HN 0.428 nan 8.210 nan 0.000 0.402 48 N N 1.401 120.077 118.700 -0.040 0.000 2.104 48 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 48 N C 1.787 177.285 175.510 -0.021 0.000 1.024 48 N CA 2.000 55.035 53.050 -0.025 0.000 0.853 48 N CB -0.232 38.254 38.487 -0.001 0.000 1.008 48 N HN 0.362 nan 8.380 nan 0.000 0.424 49 A N -0.115 122.700 122.820 -0.007 0.000 1.948 49 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 49 A C 1.737 179.301 177.584 -0.034 0.000 1.177 49 A CA 2.202 54.261 52.037 0.038 0.000 0.636 49 A CB -0.691 18.349 19.000 0.067 0.000 0.815 49 A HN 0.484 nan 8.150 nan 0.000 0.449 50 V N -2.341 117.450 119.914 -0.205 0.000 3.006 50 V HA 0.229 4.349 4.120 -0.000 0.000 0.357 50 V C 1.517 177.199 176.094 -0.686 0.000 1.377 50 V CA 0.612 62.551 62.300 -0.601 0.000 1.198 50 V CB -0.844 30.691 31.823 -0.480 0.000 1.216 50 V HN 0.618 nan 8.190 nan 0.000 0.520 51 S N 2.676 118.183 115.700 -0.321 0.000 2.389 51 S HA -0.321 4.149 4.470 -0.000 0.000 0.231 51 S C 1.720 176.191 174.600 -0.214 0.000 1.052 51 S CA 2.252 60.339 58.200 -0.188 0.000 1.053 51 S CB -1.133 62.042 63.200 -0.041 0.000 0.886 51 S HN 1.065 nan 8.310 nan 0.000 0.456 52 F N 1.681 121.582 119.950 -0.083 0.000 2.641 52 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 52 F C 1.557 177.321 175.800 -0.060 0.000 1.146 52 F CA 0.353 58.313 58.000 -0.067 0.000 1.464 52 F CB -0.736 38.216 39.000 -0.079 0.000 1.101 52 F HN 0.342 nan 8.300 nan 0.000 0.585 53 M N 0.759 120.021 119.600 -0.563 0.000 3.017 53 M HA 0.566 5.046 4.480 -0.000 0.000 0.423 53 M C -1.166 174.997 176.300 -0.227 0.000 1.395 53 M CA -0.611 54.516 55.300 -0.289 0.000 0.816 53 M CB 1.083 33.504 32.600 -0.297 0.000 1.440 53 M HN -0.108 nan 8.290 nan 0.000 0.506 54 V N -1.807 117.993 119.914 -0.189 0.000 2.752 54 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 54 V C -1.123 174.923 176.094 -0.079 0.000 1.133 54 V CA -0.764 61.464 62.300 -0.121 0.000 0.919 54 V CB 1.804 33.547 31.823 -0.135 0.000 1.026 54 V HN 0.460 nan 8.190 nan 0.000 0.429 55 K N 3.102 123.472 120.400 -0.051 0.000 2.143 55 K HA 0.801 5.121 4.320 -0.000 0.000 0.272 55 K C -1.350 175.228 176.600 -0.037 0.000 1.001 55 K CA -0.578 55.687 56.287 -0.036 0.000 0.915 55 K CB 2.097 34.583 32.500 -0.024 0.000 1.047 55 K HN 0.955 nan 8.250 nan 0.000 0.458 56 V N 3.903 123.797 119.914 -0.032 0.000 2.531 56 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 56 V C -1.592 174.487 176.094 -0.025 0.000 1.034 56 V CA -0.478 61.804 62.300 -0.031 0.000 0.865 56 V CB 1.652 33.456 31.823 -0.032 0.000 0.995 56 V HN 0.941 nan 8.190 nan 0.000 0.424 57 E N 6.042 126.227 120.200 -0.025 0.000 2.158 57 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 57 E C -0.745 175.842 176.600 -0.021 0.000 0.911 57 E CA -0.592 55.795 56.400 -0.021 0.000 0.767 57 E CB 1.664 31.350 29.700 -0.022 0.000 1.120 57 E HN 0.822 nan 8.360 nan 0.000 0.405 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 -0.015 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