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 3df4_1_Y 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 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 K N 0.249 120.646 120.400 -0.005 0.000 2.217 2 K HA 0.207 4.527 4.320 -0.000 0.000 0.186 2 K C 1.294 177.891 176.600 -0.006 0.000 1.082 2 K CA 2.152 58.437 56.287 -0.005 0.000 1.075 2 K CB -1.105 31.392 32.500 -0.005 0.000 1.448 2 K HN 0.872 nan 8.250 nan 0.000 0.464 3 T N -2.627 111.923 114.554 -0.007 0.000 3.304 3 T HA 0.225 4.575 4.350 -0.000 0.000 0.269 3 T C -0.018 174.675 174.700 -0.013 0.000 0.895 3 T CA -0.219 61.876 62.100 -0.009 0.000 0.948 3 T CB 0.235 69.099 68.868 -0.007 0.000 1.242 3 T HN 0.318 nan 8.240 nan 0.000 0.522 4 I N 3.247 123.810 120.570 -0.012 0.000 8.479 4 I HA -0.147 4.023 4.170 -0.000 0.000 0.126 4 I C -0.258 175.848 176.117 -0.020 0.000 1.851 4 I CA 0.397 61.688 61.300 -0.016 0.000 2.049 4 I CB -1.210 36.779 38.000 -0.018 0.000 3.827 4 I HN 0.691 nan 8.210 nan 0.000 0.173 5 K N 6.597 126.986 120.400 -0.018 0.000 2.266 5 K HA 0.618 4.938 4.320 -0.000 0.000 0.274 5 K C 0.171 176.754 176.600 -0.028 0.000 1.090 5 K CA -0.916 55.359 56.287 -0.019 0.000 0.925 5 K CB 1.442 33.936 32.500 -0.010 0.000 1.225 5 K HN 0.332 nan 8.250 nan 0.000 0.458 6 I N 2.384 122.928 120.570 -0.044 0.000 2.993 6 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 6 I C 0.400 176.484 176.117 -0.056 0.000 1.215 6 I CA 0.153 61.416 61.300 -0.061 0.000 1.393 6 I CB 0.268 38.214 38.000 -0.090 0.000 1.371 6 I HN 0.668 nan 8.210 nan 0.000 0.602 7 T N 3.623 118.139 114.554 -0.063 0.000 2.909 7 T HA 0.235 4.585 4.350 -0.000 0.000 0.299 7 T C 0.489 175.148 174.700 -0.068 0.000 1.073 7 T CA -0.406 61.665 62.100 -0.048 0.000 0.999 7 T CB 2.516 71.363 68.868 -0.035 0.000 1.098 7 T HN 0.609 nan 8.240 nan 0.000 0.477 8 Q N 1.299 121.071 119.800 -0.047 0.000 2.163 8 Q HA 0.051 4.391 4.340 -0.000 0.000 0.198 8 Q C 0.928 176.886 176.000 -0.070 0.000 0.954 8 Q CA 2.095 57.862 55.803 -0.060 0.000 0.851 8 Q CB -0.119 28.609 28.738 -0.017 0.000 0.928 8 Q HN 1.013 nan 8.270 nan 0.000 0.459 9 T N -0.997 113.531 114.554 -0.044 0.000 14.002 9 T HA -0.324 4.026 4.350 -0.000 0.000 0.419 9 T C 0.091 174.775 174.700 -0.027 0.000 1.441 9 T CA 1.418 63.495 62.100 -0.038 0.000 2.337 9 T CB -1.052 67.781 68.868 -0.060 0.000 2.767 9 T HN 0.435 nan 8.240 nan 0.000 0.348 10 R N 2.140 122.620 120.500 -0.035 0.000 2.549 10 R HA 0.604 4.944 4.340 -0.000 0.000 0.267 10 R C 0.663 176.952 176.300 -0.018 0.000 1.045 10 R CA 0.060 56.154 56.100 -0.011 0.000 1.115 10 R CB 1.085 31.395 30.300 0.016 0.000 1.121 10 R HN 0.785 nan 8.270 nan 0.000 0.543 11 S N 0.214 115.917 115.700 0.004 0.000 2.585 11 S HA 0.305 4.775 4.470 -0.000 0.000 0.273 11 S C -0.036 174.572 174.600 0.014 0.000 1.339 11 S CA -0.681 57.523 58.200 0.007 0.000 1.028 11 S CB 1.363 64.573 63.200 0.017 0.000 0.906 11 S HN 0.666 nan 8.310 nan 0.000 0.528 12 A N 3.532 126.360 122.820 0.013 0.000 2.654 12 A HA 0.633 4.953 4.320 -0.000 0.000 0.345 12 A C 0.469 178.081 177.584 0.047 0.000 1.368 12 A CA -0.801 51.255 52.037 0.031 0.000 0.895 12 A CB -0.634 18.371 19.000 0.008 0.000 1.143 12 A HN 0.901 nan 8.150 nan 0.000 0.490 13 I N 0.811 121.415 120.570 0.057 0.000 3.673 13 I HA 0.153 4.323 4.170 -0.000 0.000 0.281 13 I C 1.841 177.993 176.117 0.059 0.000 1.182 13 I CA 0.623 61.953 61.300 0.049 0.000 1.391 13 I CB 0.402 38.425 38.000 0.038 0.000 1.383 13 I HN 0.588 nan 8.210 nan 0.000 0.456 14 G N 1.798 110.641 108.800 0.072 0.000 3.820 14 G HA2 0.302 4.262 3.960 -0.000 0.000 0.293 14 G HA3 0.302 4.262 3.960 -0.000 0.000 0.293 14 G C 0.066 175.029 174.900 0.105 0.000 1.152 14 G CA -0.238 44.905 45.100 0.072 0.000 0.921 14 G HN -0.017 nan 8.290 nan 0.000 0.544 15 R N -0.122 120.465 120.500 0.146 0.000 2.573 15 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 15 R C 0.396 176.789 176.300 0.156 0.000 1.009 15 R CA -0.836 55.410 56.100 0.245 0.000 1.059 15 R CB 0.686 31.205 30.300 0.365 0.000 1.112 15 R HN -0.034 nan 8.270 nan 0.000 0.517 16 L N 3.076 124.352 121.223 0.088 0.000 2.506 16 L HA 0.054 4.394 4.340 -0.000 0.000 0.281 16 L C -1.264 175.583 176.870 -0.038 0.000 1.228 16 L CA -1.153 53.632 54.840 -0.092 0.000 0.850 16 L CB 0.001 41.846 42.059 -0.355 0.000 1.110 16 L HN 0.488 nan 8.230 nan 0.000 0.496 17 P HA -0.129 nan 4.420 nan 0.000 0.221 17 P C 1.214 178.514 177.300 -0.000 0.000 1.145 17 P CA 1.194 64.292 63.100 -0.003 0.000 0.795 17 P CB 0.220 31.913 31.700 -0.011 0.000 0.775 18 K N -1.993 118.378 120.400 -0.049 0.000 2.444 18 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 18 K C 1.275 177.918 176.600 0.073 0.000 1.024 18 K CA 0.324 56.599 56.287 -0.020 0.000 1.077 18 K CB 0.027 32.490 32.500 -0.061 0.000 0.833 18 K HN 0.167 nan 8.250 nan 0.000 0.517 19 H N 0.518 119.620 119.070 0.053 0.000 2.334 19 H HA 0.084 4.640 4.556 -0.000 0.000 0.315 19 H C 1.350 176.693 175.328 0.026 0.000 1.056 19 H CA 0.984 57.070 56.048 0.064 0.000 1.418 19 H CB 0.122 29.959 29.762 0.124 0.000 1.464 19 H HN 0.039 nan 8.280 nan 0.000 0.587 20 K N 0.913 121.417 120.400 0.172 0.000 2.228 20 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 20 K C 2.205 178.837 176.600 0.054 0.000 1.045 20 K CA 1.151 57.487 56.287 0.082 0.000 0.931 20 K CB -0.058 32.481 32.500 0.066 0.000 0.727 20 K HN 0.157 nan 8.250 nan 0.000 0.458 21 A N 1.674 124.531 122.820 0.063 0.000 1.858 21 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 21 A C 2.466 180.070 177.584 0.034 0.000 1.190 21 A CA 2.345 54.407 52.037 0.041 0.000 0.617 21 A CB -1.305 17.718 19.000 0.039 0.000 0.827 21 A HN 0.507 nan 8.150 nan 0.000 0.443 22 T N -2.259 112.325 114.554 0.050 0.000 2.833 22 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 22 T C 1.773 176.469 174.700 -0.007 0.000 1.054 22 T CA 1.295 63.411 62.100 0.027 0.000 1.135 22 T CB -0.348 68.547 68.868 0.046 0.000 0.869 22 T HN 0.135 nan 8.240 nan 0.000 0.466 23 L N 0.160 121.379 121.223 -0.006 0.000 2.131 23 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 23 L C 2.451 179.302 176.870 -0.032 0.000 1.092 23 L CA 1.326 56.144 54.840 -0.036 0.000 0.759 23 L CB -1.136 40.908 42.059 -0.024 0.000 0.903 23 L HN 0.382 nan 8.230 nan 0.000 0.435 24 L N 0.189 121.406 121.223 -0.011 0.000 1.976 24 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 24 L C 2.435 179.293 176.870 -0.020 0.000 1.071 24 L CA 2.222 57.057 54.840 -0.009 0.000 0.746 24 L CB -1.218 40.843 42.059 0.003 0.000 0.890 24 L HN 0.198 nan 8.230 nan 0.000 0.432 25 G N -0.253 108.537 108.800 -0.018 0.000 2.475 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 25 G C 1.455 176.330 174.900 -0.041 0.000 1.125 25 G CA 1.193 46.280 45.100 -0.022 0.000 0.755 25 G HN 0.459 nan 8.290 nan 0.000 0.565 26 L N 0.835 122.023 121.223 -0.058 0.000 2.627 26 L HA 0.227 4.567 4.340 -0.000 0.000 0.233 26 L C 2.084 178.874 176.870 -0.133 0.000 1.144 26 L CA 0.177 54.963 54.840 -0.091 0.000 0.892 26 L CB -0.422 41.577 42.059 -0.101 0.000 1.039 26 L HN 0.303 nan 8.230 nan 0.000 0.442 27 G N 1.280 110.021 108.800 -0.098 0.000 2.337 27 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.290 27 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.290 27 G C 0.350 175.122 174.900 -0.214 0.000 1.003 27 G CA 0.162 45.200 45.100 -0.104 0.000 0.825 27 G HN 0.364 nan 8.290 nan 0.000 0.509 28 L N -0.142 120.963 121.223 -0.196 0.000 2.363 28 L HA 0.319 4.659 4.340 -0.000 0.000 0.286 28 L C 1.768 178.637 176.870 -0.002 0.000 1.106 28 L CA -0.579 54.137 54.840 -0.206 0.000 0.859 28 L CB 0.264 42.231 42.059 -0.154 0.000 1.223 28 L HN 0.225 nan 8.230 nan 0.000 0.446 29 R N 2.264 122.892 120.500 0.214 0.000 1.909 29 R HA 0.203 4.543 4.340 -0.000 0.000 0.181 29 R C 0.548 176.919 176.300 0.117 0.000 1.604 29 R CA -0.277 55.928 56.100 0.176 0.000 1.298 29 R CB -0.017 30.403 30.300 0.199 0.000 0.937 29 R HN 0.437 nan 8.270 nan 0.000 0.490 30 R N 1.176 121.742 120.500 0.110 0.000 2.822 30 R HA 0.041 4.381 4.340 -0.000 0.000 0.277 30 R C 1.745 178.084 176.300 0.065 0.000 1.102 30 R CA 0.151 56.282 56.100 0.052 0.000 1.207 30 R CB 0.003 30.306 30.300 0.005 0.000 1.139 30 R HN 0.476 nan 8.270 nan 0.000 0.557 31 I N -2.820 117.769 120.570 0.032 0.000 2.928 31 I HA 0.178 4.348 4.170 -0.000 0.000 0.266 31 I C 1.010 177.144 176.117 0.030 0.000 1.234 31 I CA 1.338 62.651 61.300 0.023 0.000 1.483 31 I CB 0.012 38.018 38.000 0.009 0.000 1.097 31 I HN 0.583 nan 8.210 nan 0.000 0.455 32 G N -0.154 108.666 108.800 0.033 0.000 3.707 32 G HA2 0.037 3.997 3.960 -0.000 0.000 0.286 32 G HA3 0.037 3.997 3.960 -0.000 0.000 0.286 32 G C 0.966 175.899 174.900 0.056 0.000 1.112 32 G CA -0.243 44.874 45.100 0.029 0.000 0.861 32 G HN 0.327 nan 8.290 nan 0.000 0.534 33 H N 1.773 120.831 119.070 -0.019 0.000 2.267 33 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 33 H C 0.800 176.116 175.328 -0.020 0.000 1.056 33 H CA 1.994 58.031 56.048 -0.019 0.000 1.269 33 H CB -0.246 29.503 29.762 -0.021 0.000 1.385 33 H HN 0.166 nan 8.280 nan 0.000 0.501 34 T N 0.278 114.933 114.554 0.169 0.000 1.726 34 T HA -0.132 4.218 4.350 -0.000 0.000 0.622 34 T C -0.189 174.550 174.700 0.065 0.000 0.932 34 T CA 0.641 62.775 62.100 0.056 0.000 3.307 34 T CB -1.339 67.559 68.868 0.050 0.000 1.917 34 T HN 0.333 nan 8.240 nan 0.000 0.408 35 V N 2.178 122.050 119.914 -0.071 0.000 3.345 35 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 35 V C -0.065 176.003 176.094 -0.045 0.000 1.168 35 V CA -0.599 61.659 62.300 -0.070 0.000 1.024 35 V CB 2.119 33.810 31.823 -0.220 0.000 1.211 35 V HN 0.830 nan 8.190 nan 0.000 0.461 36 E N 1.559 121.740 120.200 -0.032 0.000 2.241 36 E HA 0.538 4.888 4.350 -0.000 0.000 0.263 36 E C -0.800 175.784 176.600 -0.027 0.000 0.882 36 E CA -0.635 55.750 56.400 -0.024 0.000 0.769 36 E CB 2.051 31.746 29.700 -0.008 0.000 1.185 36 E HN 0.624 nan 8.360 nan 0.000 0.415 37 R N 2.222 122.704 120.500 -0.030 0.000 3.310 37 R HA 0.366 4.706 4.340 -0.000 0.000 0.214 37 R C 0.024 176.313 176.300 -0.019 0.000 1.680 37 R CA -0.046 56.038 56.100 -0.027 0.000 0.927 37 R CB 0.389 30.669 30.300 -0.035 0.000 2.186 37 R HN 0.493 nan 8.270 nan 0.000 0.538 38 E N -0.611 119.579 120.200 -0.017 0.000 3.310 38 E HA 0.244 4.594 4.350 -0.000 0.000 0.423 38 E C -0.379 176.213 176.600 -0.013 0.000 0.353 38 E CA -0.184 56.209 56.400 -0.013 0.000 2.521 38 E CB 0.399 30.092 29.700 -0.010 0.000 2.229 38 E HN 0.431 nan 8.360 nan 0.000 0.443 39 D N -1.090 119.304 120.400 -0.011 0.000 2.742 39 D HA 0.046 4.686 4.640 -0.000 0.000 0.302 39 D C -0.831 175.464 176.300 -0.008 0.000 1.588 39 D CA 0.097 54.091 54.000 -0.010 0.000 0.873 39 D CB 0.327 41.122 40.800 -0.008 0.000 1.418 39 D HN 0.157 nan 8.370 nan 0.000 0.420 40 T N 1.900 116.449 114.554 -0.008 0.000 2.946 40 T HA 0.021 4.371 4.350 -0.000 0.000 0.312 40 T C -1.571 173.126 174.700 -0.005 0.000 1.066 40 T CA -0.445 61.652 62.100 -0.006 0.000 1.138 40 T CB 1.257 70.122 68.868 -0.006 0.000 1.014 40 T HN 0.004 nan 8.240 nan 0.000 0.544 41 P HA -0.162 nan 4.420 nan 0.000 0.219 41 P C 1.138 178.437 177.300 -0.001 0.000 1.144 41 P CA 1.093 64.192 63.100 -0.002 0.000 0.806 41 P CB 0.089 31.789 31.700 -0.000 0.000 0.771 42 A N -1.098 121.721 122.820 -0.002 0.000 1.878 42 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 42 A C 2.048 179.629 177.584 -0.005 0.000 1.192 42 A CA 0.760 52.796 52.037 -0.001 0.000 0.619 42 A CB -1.418 17.582 19.000 -0.001 0.000 0.837 42 A HN 0.099 nan 8.150 nan 0.000 0.446 43 I N -0.284 120.281 120.570 -0.009 0.000 2.530 43 I HA -0.191 3.979 4.170 -0.000 0.000 0.257 43 I C 2.210 178.317 176.117 -0.017 0.000 1.179 43 I CA 1.364 62.655 61.300 -0.015 0.000 1.440 43 I CB -0.160 37.830 38.000 -0.017 0.000 1.087 43 I HN 0.289 nan 8.210 nan 0.000 0.440 44 R N 0.065 120.558 120.500 -0.012 0.000 2.140 44 R HA 0.116 4.456 4.340 -0.000 0.000 0.213 44 R C 2.216 178.512 176.300 -0.007 0.000 1.059 44 R CA 1.285 57.379 56.100 -0.011 0.000 1.000 44 R CB -1.002 29.294 30.300 -0.007 0.000 0.910 44 R HN 0.324 nan 8.270 nan 0.000 0.455 45 G N 0.183 108.982 108.800 -0.002 0.000 2.408 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 45 G C 1.372 176.276 174.900 0.006 0.000 1.150 45 G CA 0.748 45.851 45.100 0.006 0.000 0.776 45 G HN 0.273 nan 8.290 nan 0.000 0.542 46 M N 0.411 120.009 119.600 -0.003 0.000 2.149 46 M HA -0.051 4.429 4.480 -0.000 0.000 0.261 46 M C 2.402 178.685 176.300 -0.029 0.000 1.064 46 M CA 1.083 56.377 55.300 -0.009 0.000 1.102 46 M CB -0.340 32.248 32.600 -0.020 0.000 1.369 46 M HN 0.143 nan 8.290 nan 0.000 0.408 47 I N 0.057 120.606 120.570 -0.035 0.000 2.113 47 I HA -0.316 3.854 4.170 -0.000 0.000 0.238 47 I C 2.110 178.203 176.117 -0.040 0.000 1.070 47 I CA 1.648 62.916 61.300 -0.054 0.000 1.332 47 I CB -1.960 36.014 38.000 -0.043 0.000 1.044 47 I HN 0.517 nan 8.210 nan 0.000 0.402 48 N N 0.922 119.617 118.700 -0.008 0.000 2.096 48 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 48 N C 1.859 177.398 175.510 0.048 0.000 1.017 48 N CA 1.732 54.794 53.050 0.019 0.000 0.870 48 N CB 0.183 38.686 38.487 0.026 0.000 1.024 48 N HN 0.406 nan 8.380 nan 0.000 0.434 49 A N 0.900 123.747 122.820 0.044 0.000 1.834 49 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 49 A C 1.861 179.487 177.584 0.070 0.000 1.203 49 A CA 2.068 54.163 52.037 0.096 0.000 0.621 49 A CB -1.063 17.995 19.000 0.096 0.000 0.841 49 A HN 0.297 nan 8.150 nan 0.000 0.446 50 V N -0.561 119.252 119.914 -0.168 0.000 3.292 50 V HA 0.151 4.271 4.120 -0.000 0.000 0.372 50 V C 1.399 177.184 176.094 -0.516 0.000 1.249 50 V CA 0.760 62.686 62.300 -0.623 0.000 1.378 50 V CB -1.346 30.105 31.823 -0.620 0.000 1.245 50 V HN 0.620 nan 8.190 nan 0.000 0.467 51 S N 1.298 116.925 115.700 -0.121 0.000 2.440 51 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 51 S C 1.414 176.003 174.600 -0.018 0.000 1.010 51 S CA 1.645 59.823 58.200 -0.036 0.000 0.972 51 S CB -1.014 62.224 63.200 0.063 0.000 0.774 51 S HN 0.956 nan 8.310 nan 0.000 0.501 52 F N -0.348 119.561 119.950 -0.069 0.000 2.811 52 F HA 0.560 5.087 4.527 -0.000 0.000 0.301 52 F C 1.231 176.998 175.800 -0.055 0.000 1.151 52 F CA -0.597 57.371 58.000 -0.053 0.000 1.412 52 F CB -0.579 38.391 39.000 -0.050 0.000 1.113 52 F HN 0.112 nan 8.300 nan 0.000 0.579 53 M N 1.686 120.936 119.600 -0.584 0.000 2.875 53 M HA 0.322 4.802 4.480 -0.000 0.000 0.403 53 M C -1.187 174.948 176.300 -0.274 0.000 1.304 53 M CA -0.267 54.767 55.300 -0.443 0.000 0.854 53 M CB 1.664 33.867 32.600 -0.663 0.000 1.415 53 M HN -0.016 nan 8.290 nan 0.000 0.505 54 V N -3.374 116.427 119.914 -0.190 0.000 2.777 54 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 54 V C -0.230 175.820 176.094 -0.074 0.000 1.112 54 V CA -0.782 61.442 62.300 -0.127 0.000 0.917 54 V CB 2.119 33.862 31.823 -0.133 0.000 1.018 54 V HN 0.250 nan 8.190 nan 0.000 0.426 55 K N 1.648 122.015 120.400 -0.055 0.000 2.374 55 K HA 0.377 4.697 4.320 -0.000 0.000 0.202 55 K C 0.009 176.591 176.600 -0.030 0.000 1.040 55 K CA -0.118 56.149 56.287 -0.034 0.000 1.085 55 K CB 1.304 33.790 32.500 -0.024 0.000 0.873 55 K HN 0.718 nan 8.250 nan 0.000 0.539 56 V N 3.061 122.951 119.914 -0.040 0.000 3.035 56 V HA -0.227 3.893 4.120 -0.000 0.000 0.279 56 V C 0.702 176.781 176.094 -0.024 0.000 1.460 56 V CA 1.159 63.438 62.300 -0.036 0.000 1.463 56 V CB -0.225 31.573 31.823 -0.043 0.000 0.834 56 V HN 0.250 nan 8.190 nan 0.000 0.478 57 E N 2.690 122.878 120.200 -0.020 0.000 2.243 57 E HA 0.522 4.872 4.350 -0.000 0.000 0.260 57 E C -0.174 176.419 176.600 -0.013 0.000 0.985 57 E CA -0.866 55.526 56.400 -0.014 0.000 0.858 57 E CB 1.771 31.465 29.700 -0.010 0.000 1.210 57 E HN 0.766 nan 8.360 nan 0.000 0.411 58 E N 0.000 120.194 120.200 -0.010 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.395 56.400 -0.009 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