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 3fik_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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 1.718 122.117 120.400 -0.003 0.000 2.336 2 K HA 0.458 4.778 4.320 -0.000 0.000 0.262 2 K C -0.114 176.484 176.600 -0.004 0.000 0.992 2 K CA 0.607 56.892 56.287 -0.003 0.000 0.927 2 K CB -0.031 32.467 32.500 -0.003 0.000 0.956 2 K HN 0.571 nan 8.250 nan 0.000 0.495 3 T N -0.146 114.407 114.554 -0.003 0.000 2.845 3 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 3 T C 0.232 174.930 174.700 -0.005 0.000 0.980 3 T CA -0.918 61.180 62.100 -0.003 0.000 1.071 3 T CB 0.400 69.267 68.868 -0.001 0.000 0.941 3 T HN 0.477 nan 8.240 nan 0.000 0.487 4 I N 2.119 122.684 120.570 -0.008 0.000 2.392 4 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 4 I C -0.089 176.023 176.117 -0.009 0.000 0.985 4 I CA -1.170 60.123 61.300 -0.010 0.000 1.221 4 I CB 1.587 39.578 38.000 -0.015 0.000 1.366 4 I HN 0.413 nan 8.210 nan 0.000 0.467 5 K N 7.003 127.398 120.400 -0.007 0.000 2.263 5 K HA 0.528 4.848 4.320 -0.000 0.000 0.272 5 K C -0.648 175.946 176.600 -0.010 0.000 1.033 5 K CA -0.324 55.962 56.287 -0.002 0.000 0.884 5 K CB 0.755 33.257 32.500 0.004 0.000 1.107 5 K HN 0.390 nan 8.250 nan 0.000 0.460 6 I N -0.598 119.963 120.570 -0.015 0.000 2.797 6 I HA 0.650 4.820 4.170 -0.000 0.000 0.307 6 I C -0.379 175.725 176.117 -0.021 0.000 1.033 6 I CA -0.627 60.655 61.300 -0.030 0.000 1.071 6 I CB 1.866 39.833 38.000 -0.055 0.000 1.255 6 I HN 0.368 nan 8.210 nan 0.000 0.445 7 T N 2.036 116.573 114.554 -0.029 0.000 2.894 7 T HA 0.254 4.604 4.350 -0.000 0.000 0.309 7 T C 0.482 175.156 174.700 -0.043 0.000 1.208 7 T CA -0.409 61.683 62.100 -0.014 0.000 1.016 7 T CB 2.621 71.495 68.868 0.011 0.000 1.192 7 T HN 0.693 nan 8.240 nan 0.000 0.491 8 Q N 0.386 120.165 119.800 -0.035 0.000 2.230 8 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 8 Q C 0.735 176.692 176.000 -0.072 0.000 0.963 8 Q CA 1.840 57.608 55.803 -0.059 0.000 0.866 8 Q CB -0.245 28.474 28.738 -0.031 0.000 0.931 8 Q HN 1.000 nan 8.270 nan 0.000 0.452 9 T N -0.682 113.845 114.554 -0.044 0.000 13.950 9 T HA -0.327 4.023 4.350 -0.000 0.000 0.419 9 T C 0.191 174.877 174.700 -0.023 0.000 1.441 9 T CA 1.525 63.601 62.100 -0.039 0.000 2.339 9 T CB -0.908 67.926 68.868 -0.057 0.000 2.770 9 T HN 0.410 nan 8.240 nan 0.000 0.374 10 R N 2.304 122.785 120.500 -0.031 0.000 2.543 10 R HA 0.569 4.909 4.340 -0.000 0.000 0.268 10 R C 0.716 177.025 176.300 0.015 0.000 1.067 10 R CA 0.102 56.213 56.100 0.018 0.000 1.142 10 R CB 0.788 31.137 30.300 0.082 0.000 1.110 10 R HN 0.810 nan 8.270 nan 0.000 0.549 11 S N -0.158 115.569 115.700 0.045 0.000 2.592 11 S HA 0.268 4.738 4.470 -0.000 0.000 0.271 11 S C 0.521 175.165 174.600 0.074 0.000 1.326 11 S CA -0.449 57.779 58.200 0.047 0.000 1.024 11 S CB 1.647 64.872 63.200 0.042 0.000 0.921 11 S HN 0.709 nan 8.310 nan 0.000 0.527 12 A N 2.520 125.379 122.820 0.066 0.000 2.545 12 A HA 0.417 4.737 4.320 -0.000 0.000 0.277 12 A C 1.212 178.843 177.584 0.078 0.000 1.301 12 A CA -0.540 51.554 52.037 0.094 0.000 0.935 12 A CB -0.752 18.297 19.000 0.083 0.000 1.093 12 A HN 0.866 nan 8.150 nan 0.000 0.519 13 I N -0.203 120.404 120.570 0.061 0.000 2.090 13 I HA -0.178 3.992 4.170 -0.000 0.000 0.236 13 I C 2.462 178.606 176.117 0.045 0.000 1.064 13 I CA 1.779 63.106 61.300 0.044 0.000 1.324 13 I CB -0.301 37.721 38.000 0.037 0.000 1.044 13 I HN 0.407 nan 8.210 nan 0.000 0.399 14 G N 0.313 109.146 108.800 0.055 0.000 2.985 14 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 14 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 14 G C 0.639 175.574 174.900 0.058 0.000 1.165 14 G CA -0.162 44.965 45.100 0.046 0.000 0.776 14 G HN 0.060 nan 8.290 nan 0.000 0.541 15 R N -0.572 119.986 120.500 0.096 0.000 2.553 15 R HA 0.594 4.934 4.340 -0.000 0.000 0.263 15 R C 0.513 176.828 176.300 0.024 0.000 1.066 15 R CA -0.752 55.437 56.100 0.148 0.000 1.135 15 R CB 0.481 30.996 30.300 0.359 0.000 1.148 15 R HN 0.043 nan 8.270 nan 0.000 0.558 16 L N 2.903 124.039 121.223 -0.145 0.000 2.464 16 L HA 0.220 4.560 4.340 -0.000 0.000 0.264 16 L C -1.240 175.508 176.870 -0.204 0.000 1.199 16 L CA -1.316 53.329 54.840 -0.325 0.000 0.818 16 L CB 0.561 42.151 42.059 -0.782 0.000 1.102 16 L HN 0.512 nan 8.230 nan 0.000 0.473 17 P HA 0.015 nan 4.420 nan 0.000 0.261 17 P C 0.660 177.947 177.300 -0.020 0.000 1.268 17 P CA 0.343 63.419 63.100 -0.040 0.000 0.833 17 P CB 0.386 32.065 31.700 -0.034 0.000 1.231 18 K N -0.192 120.176 120.400 -0.054 0.000 2.426 18 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 18 K C 1.338 178.032 176.600 0.156 0.000 1.028 18 K CA 0.712 57.015 56.287 0.026 0.000 1.047 18 K CB -0.781 31.731 32.500 0.020 0.000 0.821 18 K HN 0.298 nan 8.250 nan 0.000 0.513 19 H N -1.798 117.300 119.070 0.047 0.000 2.622 19 H HA 0.211 4.767 4.556 -0.000 0.000 0.269 19 H C 0.791 176.134 175.328 0.025 0.000 0.977 19 H CA 0.040 56.120 56.048 0.054 0.000 1.179 19 H CB 0.764 30.600 29.762 0.123 0.000 1.458 19 H HN -0.017 nan 8.280 nan 0.000 0.531 20 K N 0.523 121.001 120.400 0.131 0.000 2.367 20 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 20 K C 1.143 177.767 176.600 0.041 0.000 1.027 20 K CA 0.310 56.639 56.287 0.070 0.000 1.075 20 K CB 0.954 33.481 32.500 0.045 0.000 0.845 20 K HN 0.107 nan 8.250 nan 0.000 0.529 21 A N 0.327 123.173 122.820 0.044 0.000 2.538 21 A HA 0.131 4.451 4.320 -0.000 0.000 0.269 21 A C 1.122 178.718 177.584 0.019 0.000 1.231 21 A CA -0.064 51.988 52.037 0.025 0.000 0.948 21 A CB 0.190 19.204 19.000 0.024 0.000 1.110 21 A HN 0.029 nan 8.150 nan 0.000 0.529 22 T N -0.100 114.467 114.554 0.022 0.000 2.990 22 T HA 0.155 4.505 4.350 -0.000 0.000 0.249 22 T C 1.652 176.336 174.700 -0.026 0.000 1.039 22 T CA 0.277 62.379 62.100 0.004 0.000 1.036 22 T CB -0.131 68.745 68.868 0.013 0.000 0.994 22 T HN 0.329 nan 8.240 nan 0.000 0.489 23 L N 0.753 121.959 121.223 -0.030 0.000 2.093 23 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 23 L C 2.349 179.187 176.870 -0.053 0.000 1.085 23 L CA 0.718 55.526 54.840 -0.053 0.000 0.755 23 L CB -0.567 41.468 42.059 -0.040 0.000 0.904 23 L HN 0.214 nan 8.230 nan 0.000 0.435 24 L N 0.638 121.844 121.223 -0.029 0.000 2.012 24 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 24 L C 2.428 179.280 176.870 -0.030 0.000 1.073 24 L CA 2.202 57.027 54.840 -0.025 0.000 0.748 24 L CB -1.153 40.901 42.059 -0.009 0.000 0.891 24 L HN 0.154 nan 8.230 nan 0.000 0.431 25 G N -0.836 107.948 108.800 -0.027 0.000 2.462 25 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 25 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 25 G C 1.479 176.355 174.900 -0.041 0.000 1.121 25 G CA 1.191 46.275 45.100 -0.027 0.000 0.758 25 G HN 0.466 nan 8.290 nan 0.000 0.559 26 L N -0.414 120.772 121.223 -0.062 0.000 2.477 26 L HA 0.307 4.647 4.340 -0.000 0.000 0.220 26 L C 2.046 178.845 176.870 -0.118 0.000 1.106 26 L CA 0.441 55.231 54.840 -0.084 0.000 0.851 26 L CB 0.063 42.059 42.059 -0.105 0.000 0.994 26 L HN 0.327 nan 8.230 nan 0.000 0.462 27 G N 0.983 109.719 108.800 -0.108 0.000 2.143 27 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 27 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 27 G C 0.161 174.932 174.900 -0.214 0.000 0.991 27 G CA -0.201 44.836 45.100 -0.107 0.000 0.689 27 G HN 0.188 nan 8.290 nan 0.000 0.522 28 L N -0.294 120.745 121.223 -0.305 0.000 2.426 28 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 28 L C 1.694 178.471 176.870 -0.156 0.000 1.169 28 L CA 0.529 55.111 54.840 -0.430 0.000 0.836 28 L CB 0.808 42.713 42.059 -0.257 0.000 1.112 28 L HN 0.513 nan 8.230 nan 0.000 0.465 29 R N 1.126 121.642 120.500 0.027 0.000 2.395 29 R HA 0.291 4.631 4.340 -0.000 0.000 0.280 29 R C -0.066 176.314 176.300 0.132 0.000 0.742 29 R CA -0.556 55.599 56.100 0.092 0.000 0.969 29 R CB 0.453 30.816 30.300 0.104 0.000 1.679 29 R HN 0.514 nan 8.270 nan 0.000 0.480 30 R N 0.524 121.142 120.500 0.197 0.000 2.947 30 R HA 0.510 4.850 4.340 -0.000 0.000 0.253 30 R C 0.668 177.027 176.300 0.099 0.000 1.208 30 R CA -0.607 55.563 56.100 0.117 0.000 1.012 30 R CB 1.126 31.476 30.300 0.085 0.000 1.267 30 R HN 0.140 nan 8.270 nan 0.000 0.473 31 I N -3.126 117.479 120.570 0.059 0.000 4.082 31 I HA 0.468 4.638 4.170 -0.000 0.000 0.337 31 I C 0.299 176.439 176.117 0.038 0.000 1.352 31 I CA -0.135 61.189 61.300 0.040 0.000 1.097 31 I CB 1.343 39.355 38.000 0.020 0.000 1.048 31 I HN 0.546 nan 8.210 nan 0.000 0.393 32 G N 0.840 109.664 108.800 0.041 0.000 4.713 32 G HA2 0.236 4.196 3.960 -0.000 0.000 0.318 32 G HA3 0.236 4.196 3.960 -0.000 0.000 0.318 32 G C -0.196 174.713 174.900 0.016 0.000 1.435 32 G CA -0.227 44.887 45.100 0.022 0.000 0.965 32 G HN 0.249 nan 8.290 nan 0.000 0.542 33 H N 1.690 120.753 119.070 -0.012 0.000 2.607 33 H HA 0.262 4.818 4.556 -0.000 0.000 0.293 33 H C 0.337 175.657 175.328 -0.012 0.000 1.262 33 H CA 1.854 57.894 56.048 -0.012 0.000 1.854 33 H CB 0.948 30.701 29.762 -0.014 0.000 1.508 33 H HN 0.312 nan 8.280 nan 0.000 0.613 34 T N 0.597 115.315 114.554 0.273 0.000 1.117 34 T HA -0.063 4.287 4.350 -0.000 0.000 0.715 34 T C -0.803 174.060 174.700 0.273 0.000 0.976 34 T CA 0.533 62.738 62.100 0.174 0.000 3.779 34 T CB -1.579 67.331 68.868 0.070 0.000 2.152 34 T HN 0.413 nan 8.240 nan 0.000 0.403 35 V N 2.092 122.097 119.914 0.152 0.000 3.114 35 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 35 V C -1.440 174.672 176.094 0.029 0.000 1.168 35 V CA -0.776 61.583 62.300 0.098 0.000 1.015 35 V CB 2.541 34.357 31.823 -0.011 0.000 1.050 35 V HN 0.802 nan 8.190 nan 0.000 0.433 36 E N 2.884 123.097 120.200 0.021 0.000 2.222 36 E HA 0.785 5.135 4.350 -0.000 0.000 0.267 36 E C -1.074 175.524 176.600 -0.003 0.000 0.884 36 E CA -0.593 55.811 56.400 0.007 0.000 0.764 36 E CB 1.887 31.593 29.700 0.011 0.000 1.169 36 E HN 0.519 nan 8.360 nan 0.000 0.413 37 R N 1.586 122.080 120.500 -0.009 0.000 2.538 37 R HA 0.315 4.655 4.340 -0.000 0.000 0.292 37 R C -1.281 175.013 176.300 -0.010 0.000 1.008 37 R CA -0.915 55.178 56.100 -0.012 0.000 0.896 37 R CB 0.666 30.953 30.300 -0.021 0.000 1.187 37 R HN 0.565 nan 8.270 nan 0.000 0.440 38 E N 1.668 121.864 120.200 -0.007 0.000 2.404 38 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 38 E C -0.762 175.833 176.600 -0.008 0.000 1.074 38 E CA -0.168 56.229 56.400 -0.006 0.000 0.917 38 E CB 0.418 30.115 29.700 -0.004 0.000 0.965 38 E HN 0.316 nan 8.360 nan 0.000 0.433 39 D N 1.381 121.777 120.400 -0.007 0.000 2.351 39 D HA 0.249 4.889 4.640 -0.000 0.000 0.251 39 D C -0.254 176.042 176.300 -0.007 0.000 1.137 39 D CA 0.213 54.208 54.000 -0.007 0.000 0.879 39 D CB 0.910 41.706 40.800 -0.006 0.000 1.181 39 D HN 0.628 nan 8.370 nan 0.000 0.448 40 T N -1.259 113.291 114.554 -0.008 0.000 2.894 40 T HA 0.411 4.761 4.350 -0.000 0.000 0.309 40 T C -2.499 172.197 174.700 -0.007 0.000 1.208 40 T CA -1.732 60.364 62.100 -0.006 0.000 1.016 40 T CB 2.202 71.066 68.868 -0.006 0.000 1.192 40 T HN -0.158 nan 8.240 nan 0.000 0.491 41 P HA 0.108 nan 4.420 nan 0.000 0.226 41 P C 1.465 178.761 177.300 -0.006 0.000 1.153 41 P CA 0.901 63.998 63.100 -0.005 0.000 0.777 41 P CB -0.166 31.532 31.700 -0.003 0.000 0.794 42 A N 0.780 123.596 122.820 -0.006 0.000 1.841 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 42 A C 1.883 179.461 177.584 -0.011 0.000 1.195 42 A CA 1.807 53.840 52.037 -0.007 0.000 0.611 42 A CB -1.623 17.374 19.000 -0.006 0.000 0.835 42 A HN 0.291 nan 8.150 nan 0.000 0.443 43 I N -3.177 117.385 120.570 -0.013 0.000 3.334 43 I HA 0.062 4.231 4.170 -0.000 0.000 0.282 43 I C 1.705 177.809 176.117 -0.021 0.000 1.313 43 I CA 1.098 62.387 61.300 -0.019 0.000 1.396 43 I CB -0.203 37.785 38.000 -0.020 0.000 1.054 43 I HN 0.102 nan 8.210 nan 0.000 0.495 44 R N 0.649 121.139 120.500 -0.016 0.000 2.308 44 R HA 0.295 4.635 4.340 -0.000 0.000 0.202 44 R C 2.067 178.358 176.300 -0.015 0.000 0.898 44 R CA 0.578 56.668 56.100 -0.016 0.000 1.046 44 R CB 0.241 30.534 30.300 -0.012 0.000 1.026 44 R HN 0.542 nan 8.270 nan 0.000 0.512 45 G N 0.112 108.905 108.800 -0.012 0.000 2.744 45 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 45 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 45 G C 1.348 176.240 174.900 -0.012 0.000 1.146 45 G CA -0.178 44.917 45.100 -0.009 0.000 0.787 45 G HN 0.035 nan 8.290 nan 0.000 0.534 46 M N 0.377 119.965 119.600 -0.019 0.000 2.067 46 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 46 M C 2.493 178.766 176.300 -0.045 0.000 1.069 46 M CA 1.408 56.690 55.300 -0.029 0.000 1.117 46 M CB -0.496 32.082 32.600 -0.035 0.000 1.334 46 M HN 0.162 nan 8.290 nan 0.000 0.407 47 I N 0.822 121.365 120.570 -0.045 0.000 2.185 47 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 47 I C 2.016 178.102 176.117 -0.052 0.000 1.088 47 I CA 1.316 62.583 61.300 -0.054 0.000 1.347 47 I CB -0.775 37.201 38.000 -0.040 0.000 1.041 47 I HN 0.395 nan 8.210 nan 0.000 0.415 48 N N 1.094 119.776 118.700 -0.030 0.000 2.171 48 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 48 N C 1.907 177.412 175.510 -0.009 0.000 1.021 48 N CA 1.562 54.603 53.050 -0.015 0.000 0.854 48 N CB -0.508 37.977 38.487 -0.004 0.000 0.994 48 N HN 0.352 nan 8.380 nan 0.000 0.426 49 A N 0.490 123.302 122.820 -0.014 0.000 2.019 49 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 49 A C 1.243 178.796 177.584 -0.052 0.000 1.164 49 A CA 1.428 53.461 52.037 -0.006 0.000 0.644 49 A CB -0.196 18.806 19.000 0.005 0.000 0.805 49 A HN 0.190 nan 8.150 nan 0.000 0.449 50 V N -3.627 116.215 119.914 -0.121 0.000 2.711 50 V HA 0.367 4.487 4.120 -0.000 0.000 0.335 50 V C 1.002 176.876 176.094 -0.367 0.000 1.235 50 V CA 0.296 62.424 62.300 -0.287 0.000 1.250 50 V CB -0.586 31.050 31.823 -0.312 0.000 1.469 50 V HN 0.244 nan 8.190 nan 0.000 0.646 51 S N 2.447 118.063 115.700 -0.139 0.000 2.370 51 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 51 S C 1.704 176.213 174.600 -0.152 0.000 1.033 51 S CA 2.460 60.605 58.200 -0.092 0.000 1.011 51 S CB -0.418 62.797 63.200 0.025 0.000 0.852 51 S HN 1.031 nan 8.310 nan 0.000 0.457 52 F N 0.078 119.988 119.950 -0.067 0.000 2.546 52 F HA 0.307 4.834 4.527 -0.000 0.000 0.298 52 F C 1.651 177.425 175.800 -0.043 0.000 1.120 52 F CA 0.483 58.454 58.000 -0.048 0.000 1.456 52 F CB -0.471 38.501 39.000 -0.046 0.000 1.088 52 F HN 0.185 nan 8.300 nan 0.000 0.572 53 M N 1.150 120.159 119.600 -0.984 0.000 2.405 53 M HA 0.299 4.779 4.480 -0.000 0.000 0.292 53 M C -0.831 175.258 176.300 -0.352 0.000 1.111 53 M CA -0.257 54.648 55.300 -0.659 0.000 0.979 53 M CB 0.828 32.872 32.600 -0.927 0.000 1.426 53 M HN 0.016 nan 8.290 nan 0.000 0.509 54 V N -0.628 119.117 119.914 -0.281 0.000 2.531 54 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 54 V C -0.899 175.131 176.094 -0.106 0.000 1.034 54 V CA -0.882 61.320 62.300 -0.164 0.000 0.865 54 V CB 1.351 33.088 31.823 -0.143 0.000 0.995 54 V HN 0.324 nan 8.190 nan 0.000 0.424 55 K N 3.323 123.678 120.400 -0.074 0.000 2.159 55 K HA 0.868 5.188 4.320 -0.000 0.000 0.266 55 K C -1.352 175.224 176.600 -0.039 0.000 0.975 55 K CA -0.797 55.463 56.287 -0.046 0.000 0.865 55 K CB 2.282 34.763 32.500 -0.030 0.000 1.087 55 K HN 0.489 nan 8.250 nan 0.000 0.446 56 V N 2.658 122.554 119.914 -0.029 0.000 2.487 56 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 56 V C -1.175 174.909 176.094 -0.017 0.000 1.028 56 V CA -0.786 61.499 62.300 -0.026 0.000 0.860 56 V CB 1.472 33.279 31.823 -0.026 0.000 0.991 56 V HN 0.804 nan 8.190 nan 0.000 0.427 57 E N 3.652 123.844 120.200 -0.013 0.000 2.141 57 E HA 0.444 4.794 4.350 -0.000 0.000 0.259 57 E C -0.220 176.375 176.600 -0.008 0.000 0.883 57 E CA -0.456 55.939 56.400 -0.008 0.000 0.744 57 E CB 1.082 30.779 29.700 -0.005 0.000 1.150 57 E HN 0.572 nan 8.360 nan 0.000 0.420 58 E N 0.000 120.196 120.200 -0.007 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 58 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440