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 2e6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKDLLDKLGQ HLVWRXGRAE DEDVLVVRVG LASATPRFRE LPRLLNLPEA DATA SEQUENCE EXRRLVQEGR VRVEWVEE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.632 176.600 0.053 0.000 1.382 2 E CA 0.000 56.430 56.400 0.050 0.000 0.976 2 E CB 0.000 29.747 29.700 0.078 0.000 0.812 3 K N 0.975 121.409 120.400 0.056 0.000 2.063 3 K HA -0.203 4.117 4.320 0.000 0.000 0.208 3 K C 1.577 178.191 176.600 0.024 0.000 1.048 3 K CA 2.096 58.418 56.287 0.058 0.000 0.928 3 K CB -0.257 32.279 32.500 0.060 0.000 0.713 3 K HN 0.179 nan 8.250 nan 0.000 0.442 4 D N 0.358 120.770 120.400 0.020 0.000 2.097 4 D HA -0.216 4.424 4.640 0.000 0.000 0.195 4 D C 1.995 178.294 176.300 -0.002 0.000 0.989 4 D CA 1.237 55.243 54.000 0.010 0.000 0.827 4 D CB -0.128 40.679 40.800 0.012 0.000 0.966 4 D HN 0.204 nan 8.370 nan 0.000 0.456 5 L N 0.258 121.483 121.223 0.004 0.000 1.990 5 L HA -0.149 4.191 4.340 0.000 0.000 0.213 5 L C 2.291 179.151 176.870 -0.016 0.000 1.072 5 L CA 1.714 56.554 54.840 0.000 0.000 0.755 5 L CB -0.633 41.433 42.059 0.011 0.000 0.889 5 L HN 0.228 nan 8.230 nan 0.000 0.432 6 L N -0.760 120.450 121.223 -0.022 0.000 2.083 6 L HA -0.213 4.127 4.340 0.000 0.000 0.209 6 L C 2.267 179.050 176.870 -0.146 0.000 1.083 6 L CA 1.280 56.083 54.840 -0.061 0.000 0.752 6 L CB -1.037 40.997 42.059 -0.041 0.000 0.899 6 L HN 0.305 nan 8.230 nan 0.000 0.433 7 D N 0.303 120.619 120.400 -0.140 0.000 2.133 7 D HA -0.172 4.468 4.640 0.000 0.000 0.195 7 D C 2.104 178.355 176.300 -0.082 0.000 0.997 7 D CA 1.070 54.977 54.000 -0.156 0.000 0.840 7 D CB -0.133 40.645 40.800 -0.037 0.000 0.947 7 D HN 0.121 nan 8.370 nan 0.000 0.452 8 K N -0.016 120.358 120.400 -0.044 0.000 2.362 8 K HA -0.019 4.302 4.320 0.000 0.000 0.200 8 K C 1.327 177.915 176.600 -0.020 0.000 1.046 8 K CA 0.239 56.514 56.287 -0.019 0.000 0.952 8 K CB 0.035 32.530 32.500 -0.009 0.000 0.753 8 K HN 0.216 nan 8.250 nan 0.000 0.466 9 L N -0.206 120.994 121.223 -0.038 0.000 2.667 9 L HA 0.185 4.525 4.340 0.000 0.000 0.232 9 L C 0.958 177.813 176.870 -0.026 0.000 1.138 9 L CA 0.721 55.546 54.840 -0.025 0.000 0.921 9 L CB -0.766 41.280 42.059 -0.022 0.000 1.180 9 L HN 0.395 nan 8.230 nan 0.000 0.487 10 G N 0.396 109.169 108.800 -0.046 0.000 2.166 10 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 10 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 10 G C 0.493 175.372 174.900 -0.036 0.000 0.986 10 G CA 0.263 45.364 45.100 0.002 0.000 0.683 10 G HN 0.456 nan 8.290 nan 0.000 0.527 11 Q N -0.531 119.168 119.800 -0.168 0.000 2.222 11 Q HA 0.669 5.010 4.340 0.000 0.000 0.252 11 Q C -0.480 175.292 176.000 -0.379 0.000 0.926 11 Q CA -0.480 55.251 55.803 -0.120 0.000 0.899 11 Q CB 0.992 29.706 28.738 -0.039 0.000 1.250 11 Q HN 0.640 nan 8.270 nan 0.000 0.441 12 H N 0.256 119.353 119.070 0.045 0.000 2.865 12 H HA 0.430 4.986 4.556 0.000 0.000 0.362 12 H C -1.147 174.198 175.328 0.027 0.000 1.114 12 H CA -0.555 55.520 56.048 0.046 0.000 1.208 12 H CB 1.212 30.991 29.762 0.027 0.000 1.727 12 H HN 0.354 nan 8.280 nan 0.000 0.534 13 L N 2.537 123.845 121.223 0.141 0.000 2.322 13 L HA 0.565 4.905 4.340 0.000 0.000 0.279 13 L C -0.456 176.362 176.870 -0.087 0.000 1.036 13 L CA -1.217 53.615 54.840 -0.014 0.000 0.807 13 L CB 1.529 43.590 42.059 0.004 0.000 1.226 13 L HN 0.293 nan 8.230 nan 0.000 0.433 14 V N 0.871 120.609 119.914 -0.293 0.000 2.472 14 V HA 0.360 4.480 4.120 0.000 0.000 0.290 14 V C -0.958 174.836 176.094 -0.501 0.000 1.037 14 V CA -0.519 61.568 62.300 -0.355 0.000 0.908 14 V CB 1.348 32.807 31.823 -0.606 0.000 0.985 14 V HN 0.593 nan 8.190 nan 0.000 0.454 15 W N 4.341 125.538 121.300 -0.172 0.000 2.702 15 W HA 0.812 5.473 4.660 0.001 0.000 0.331 15 W C 0.170 176.636 176.519 -0.089 0.000 1.049 15 W CA -0.586 56.722 57.345 -0.061 0.000 1.230 15 W CB 1.744 31.193 29.460 -0.018 0.000 1.408 15 W HN 0.333 nan 8.180 nan 0.000 0.492 19 R N 0.086 120.605 120.500 0.032 0.000 2.490 19 R HA 0.616 4.956 4.340 0.000 0.000 0.278 19 R C 0.741 177.056 176.300 0.026 0.000 1.069 19 R CA 0.091 56.208 56.100 0.028 0.000 1.080 19 R CB 0.996 31.309 30.300 0.022 0.000 1.030 19 R HN 0.852 nan 8.270 nan 0.000 0.491 20 A N 2.586 125.421 122.820 0.024 0.000 2.483 20 A HA 0.013 4.333 4.320 0.000 0.000 0.238 20 A C 0.856 178.450 177.584 0.016 0.000 1.070 20 A CA -0.001 52.048 52.037 0.020 0.000 0.770 20 A CB 0.325 19.336 19.000 0.018 0.000 1.008 20 A HN 0.967 nan 8.150 nan 0.000 0.497 21 E N 0.173 120.381 120.200 0.014 0.000 2.204 21 E HA -0.172 4.178 4.350 0.000 0.000 0.194 21 E C 0.239 176.845 176.600 0.010 0.000 0.989 21 E CA 1.432 57.839 56.400 0.012 0.000 0.824 21 E CB 0.133 29.839 29.700 0.010 0.000 0.756 21 E HN 0.869 nan 8.360 nan 0.000 0.477 22 D N -0.449 119.956 120.400 0.009 0.000 2.469 22 D HA 0.002 4.642 4.640 0.000 0.000 0.215 22 D C -0.061 176.244 176.300 0.009 0.000 1.154 22 D CA -0.024 53.980 54.000 0.008 0.000 0.832 22 D CB -0.015 40.789 40.800 0.007 0.000 1.008 22 D HN 0.208 nan 8.370 nan 0.000 0.506 23 E N -0.785 119.421 120.200 0.010 0.000 2.390 23 E HA 0.305 4.655 4.350 0.000 0.000 0.277 23 E C -1.446 175.162 176.600 0.013 0.000 0.939 23 E CA -0.936 55.471 56.400 0.011 0.000 0.769 23 E CB 0.947 30.654 29.700 0.011 0.000 1.251 23 E HN -0.244 nan 8.360 nan 0.000 0.450 24 D N 1.609 122.016 120.400 0.012 0.000 2.671 24 D HA 0.202 4.842 4.640 0.000 0.000 0.228 24 D C -1.303 175.007 176.300 0.016 0.000 1.102 24 D CA 0.120 54.128 54.000 0.013 0.000 1.044 24 D CB 0.095 40.902 40.800 0.011 0.000 1.113 24 D HN 0.272 nan 8.370 nan 0.000 0.480 25 V N 2.791 122.716 119.914 0.019 0.000 2.686 25 V HA 0.279 4.399 4.120 0.000 0.000 0.306 25 V C -0.384 175.727 176.094 0.028 0.000 1.065 25 V CA -1.179 61.135 62.300 0.023 0.000 0.894 25 V CB 1.943 33.780 31.823 0.023 0.000 1.004 25 V HN 0.218 nan 8.190 nan 0.000 0.424 26 L N 6.072 127.314 121.223 0.032 0.000 2.319 26 L HA 0.584 4.924 4.340 0.000 0.000 0.280 26 L C -0.407 176.494 176.870 0.051 0.000 1.099 26 L CA 0.536 55.399 54.840 0.039 0.000 0.828 26 L CB 1.208 43.290 42.059 0.039 0.000 1.150 26 L HN 0.464 nan 8.230 nan 0.000 0.442 27 V N 6.136 126.084 119.914 0.057 0.000 2.435 27 V HA 0.463 4.583 4.120 0.000 0.000 0.290 27 V C -0.266 175.886 176.094 0.098 0.000 1.030 27 V CA -0.649 61.691 62.300 0.067 0.000 0.881 27 V CB 1.720 33.574 31.823 0.051 0.000 0.983 27 V HN 0.543 nan 8.190 nan 0.000 0.445 28 V N 6.313 126.302 119.914 0.124 0.000 2.384 28 V HA 0.526 4.646 4.120 0.000 0.000 0.287 28 V C 0.034 176.226 176.094 0.165 0.000 1.020 28 V CA -0.703 61.714 62.300 0.194 0.000 0.850 28 V CB 1.737 33.720 31.823 0.265 0.000 0.987 28 V HN 0.819 nan 8.190 nan 0.000 0.436 29 R N 3.081 123.683 120.500 0.170 0.000 2.514 29 R HA 0.816 5.157 4.340 0.000 0.000 0.301 29 R C -1.215 175.102 176.300 0.029 0.000 0.962 29 R CA -0.599 55.540 56.100 0.065 0.000 0.882 29 R CB 2.364 32.695 30.300 0.052 0.000 1.143 29 R HN 0.483 nan 8.270 nan 0.000 0.452 30 V N 1.696 121.455 119.914 -0.259 0.000 2.841 30 V HA 0.923 5.043 4.120 0.000 0.000 0.310 30 V C -0.776 174.767 176.094 -0.920 0.000 1.090 30 V CA -0.202 61.719 62.300 -0.631 0.000 0.930 30 V CB 2.062 33.273 31.823 -1.021 0.000 1.014 30 V HN 0.934 nan 8.190 nan 0.000 0.425 31 G N 4.175 112.481 108.800 -0.823 0.000 2.559 31 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 31 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 31 G C -1.603 173.008 174.900 -0.481 0.000 1.424 31 G CA -0.951 43.478 45.100 -1.119 0.000 0.786 31 G HN 0.846 nan 8.290 nan 0.000 0.485 32 L N 0.630 121.699 121.223 -0.257 0.000 2.464 32 L HA 0.360 4.700 4.340 0.000 0.000 0.264 32 L C 2.240 179.096 176.870 -0.022 0.000 1.199 32 L CA 0.000 54.822 54.840 -0.031 0.000 0.818 32 L CB 1.069 43.172 42.059 0.075 0.000 1.102 32 L HN 0.801 nan 8.230 nan 0.000 0.473 33 A N 0.855 123.684 122.820 0.015 0.000 1.978 33 A HA -0.185 4.136 4.320 0.000 0.000 0.220 33 A C 2.218 179.805 177.584 0.006 0.000 1.170 33 A CA 1.945 53.981 52.037 -0.002 0.000 0.636 33 A CB -0.736 18.287 19.000 0.037 0.000 0.810 33 A HN 0.885 nan 8.150 nan 0.000 0.448 34 S N -0.473 115.244 115.700 0.029 0.000 2.507 34 S HA 0.203 4.674 4.470 0.000 0.000 0.235 34 S C 1.569 176.189 174.600 0.033 0.000 0.988 34 S CA 0.896 59.114 58.200 0.029 0.000 0.944 34 S CB -0.326 62.897 63.200 0.039 0.000 0.762 34 S HN 0.880 nan 8.310 nan 0.000 0.526 35 A N 1.107 123.954 122.820 0.045 0.000 2.275 35 A HA 0.281 4.601 4.320 0.000 0.000 0.212 35 A C 1.964 179.670 177.584 0.203 0.000 1.201 35 A CA 0.561 52.639 52.037 0.068 0.000 0.843 35 A CB -0.920 18.075 19.000 -0.010 0.000 0.873 35 A HN 0.448 nan 8.150 nan 0.000 0.492 36 T N 1.818 116.453 114.554 0.135 0.000 2.624 36 T HA -0.144 4.206 4.350 0.000 0.000 0.268 36 T C -0.158 174.634 174.700 0.153 0.000 1.041 36 T CA 2.256 64.407 62.100 0.085 0.000 1.159 36 T CB -1.210 67.620 68.868 -0.063 0.000 0.863 36 T HN 0.393 nan 8.240 nan 0.000 0.434 37 P HA -0.108 nan 4.420 nan 0.000 0.217 37 P C 1.517 178.867 177.300 0.082 0.000 1.151 37 P CA 1.093 64.230 63.100 0.061 0.000 0.849 37 P CB -0.048 31.671 31.700 0.032 0.000 0.787 38 R N -1.873 118.677 120.500 0.083 0.000 2.148 38 R HA -0.028 4.312 4.340 0.000 0.000 0.227 38 R C 2.170 178.469 176.300 -0.002 0.000 1.103 38 R CA 0.982 57.085 56.100 0.004 0.000 0.983 38 R CB -1.480 28.764 30.300 -0.094 0.000 0.874 38 R HN 0.306 nan 8.270 nan 0.000 0.451 39 F N 1.375 121.277 119.950 -0.079 0.000 2.095 39 F HA -0.174 4.353 4.527 0.000 0.000 0.298 39 F C 2.333 178.104 175.800 -0.049 0.000 1.104 39 F CA 1.466 59.421 58.000 -0.076 0.000 1.232 39 F CB -0.312 38.637 39.000 -0.084 0.000 0.987 39 F HN -0.105 nan 8.300 nan 0.000 0.475 40 R N 0.390 120.984 120.500 0.157 0.000 2.237 40 R HA -0.089 4.252 4.340 0.000 0.000 0.219 40 R C 1.781 178.104 176.300 0.039 0.000 1.080 40 R CA 0.863 57.010 56.100 0.078 0.000 0.995 40 R CB -0.645 29.686 30.300 0.052 0.000 0.875 40 R HN 0.393 nan 8.270 nan 0.000 0.462 41 E N -0.263 119.952 120.200 0.024 0.000 2.216 41 E HA -0.002 4.348 4.350 0.000 0.000 0.192 41 E C 0.027 176.619 176.600 -0.013 0.000 0.988 41 E CA 0.126 56.526 56.400 0.001 0.000 0.834 41 E CB 0.093 29.787 29.700 -0.011 0.000 0.772 41 E HN 0.209 nan 8.360 nan 0.000 0.479 42 L N 2.015 123.224 121.223 -0.024 0.000 2.473 42 L HA 0.138 4.479 4.340 0.000 0.000 0.268 42 L C -2.008 174.854 176.870 -0.013 0.000 1.215 42 L CA -1.999 52.818 54.840 -0.038 0.000 0.823 42 L CB -0.276 41.737 42.059 -0.077 0.000 1.099 42 L HN -0.178 nan 8.230 nan 0.000 0.483 43 P HA 0.019 nan 4.420 nan 0.000 0.264 43 P C -0.787 176.517 177.300 0.007 0.000 1.183 43 P CA -0.120 62.978 63.100 -0.003 0.000 0.763 43 P CB 0.332 32.029 31.700 -0.005 0.000 0.807 44 R N 2.459 122.967 120.500 0.012 0.000 2.590 44 R HA 0.248 4.588 4.340 0.000 0.000 0.274 44 R C 0.191 176.504 176.300 0.021 0.000 1.061 44 R CA -0.044 56.068 56.100 0.020 0.000 1.081 44 R CB -0.332 29.978 30.300 0.017 0.000 0.984 44 R HN 0.520 nan 8.270 nan 0.000 0.448 45 L N 3.151 124.392 121.223 0.030 0.000 2.352 45 L HA 0.493 4.833 4.340 0.000 0.000 0.269 45 L C 0.267 177.154 176.870 0.028 0.000 1.034 45 L CA -0.871 53.987 54.840 0.031 0.000 0.806 45 L CB 0.888 42.973 42.059 0.044 0.000 1.244 45 L HN 0.247 nan 8.230 nan 0.000 0.447 46 L N 1.863 123.101 121.223 0.025 0.000 2.309 46 L HA 0.358 4.698 4.340 0.000 0.000 0.282 46 L C -0.009 176.874 176.870 0.021 0.000 1.036 46 L CA -0.806 54.047 54.840 0.021 0.000 0.806 46 L CB 1.163 43.232 42.059 0.017 0.000 1.220 46 L HN 0.585 nan 8.230 nan 0.000 0.429 47 N N 3.999 122.710 118.700 0.018 0.000 2.416 47 N HA 0.407 5.147 4.740 0.000 0.000 0.246 47 N C -0.612 174.907 175.510 0.015 0.000 1.260 47 N CA 0.080 53.140 53.050 0.017 0.000 0.897 47 N CB 0.943 39.438 38.487 0.012 0.000 1.110 47 N HN 0.485 nan 8.380 nan 0.000 0.439 48 L N -2.097 119.135 121.223 0.014 0.000 2.540 48 L HA 0.692 5.032 4.340 0.000 0.000 0.256 48 L C -2.799 174.076 176.870 0.009 0.000 1.001 48 L CA -1.841 53.007 54.840 0.012 0.000 0.843 48 L CB 1.325 43.392 42.059 0.014 0.000 1.436 48 L HN 0.201 nan 8.230 nan 0.000 0.410 49 P HA 0.091 nan 4.420 nan 0.000 0.268 49 P C 0.386 177.688 177.300 0.004 0.000 1.208 49 P CA -0.221 62.882 63.100 0.004 0.000 0.777 49 P CB 0.661 32.363 31.700 0.004 0.000 0.875 50 E N 1.827 122.028 120.200 0.001 0.000 2.160 50 E HA -0.228 4.122 4.350 0.000 0.000 0.195 50 E C 1.567 178.167 176.600 -0.000 0.000 0.991 50 E CA 1.717 58.117 56.400 -0.001 0.000 0.810 50 E CB -0.260 29.437 29.700 -0.004 0.000 0.742 50 E HN 0.498 nan 8.360 nan 0.000 0.466 51 A N 1.210 124.030 122.820 0.000 0.000 1.933 51 A HA -0.135 4.185 4.320 0.000 0.000 0.218 51 A C 1.602 179.187 177.584 0.003 0.000 1.175 51 A CA 0.946 52.983 52.037 0.001 0.000 0.628 51 A CB -0.334 18.667 19.000 0.001 0.000 0.814 51 A HN 0.396 nan 8.150 nan 0.000 0.444 55 R N 1.416 121.919 120.500 0.005 0.000 2.096 55 R HA -0.045 4.295 4.340 0.000 0.000 0.240 55 R C 1.858 178.163 176.300 0.009 0.000 1.139 55 R CA 2.115 58.219 56.100 0.006 0.000 0.952 55 R CB -0.367 29.937 30.300 0.006 0.000 0.854 55 R HN 0.345 nan 8.270 nan 0.000 0.436 56 L N 0.211 121.441 121.223 0.011 0.000 2.056 56 L HA -0.147 4.193 4.340 0.000 0.000 0.207 56 L C 2.484 179.364 176.870 0.016 0.000 1.078 56 L CA 0.900 55.749 54.840 0.015 0.000 0.749 56 L CB -0.279 41.791 42.059 0.018 0.000 0.901 56 L HN 0.106 nan 8.230 nan 0.000 0.433 57 V N -0.583 119.340 119.914 0.015 0.000 2.307 57 V HA -0.278 3.842 4.120 0.000 0.000 0.245 57 V C 2.435 178.537 176.094 0.013 0.000 1.045 57 V CA 1.605 63.914 62.300 0.016 0.000 1.024 57 V CB -0.559 31.271 31.823 0.011 0.000 0.651 57 V HN 0.477 nan 8.190 nan 0.000 0.449 58 Q N -0.043 119.763 119.800 0.009 0.000 2.135 58 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 58 Q C 1.940 177.946 176.000 0.009 0.000 0.981 58 Q CA 1.773 57.580 55.803 0.008 0.000 0.856 58 Q CB -0.195 28.546 28.738 0.005 0.000 0.902 58 Q HN 0.718 nan 8.270 nan 0.000 0.425 59 E N -0.749 119.457 120.200 0.010 0.000 2.502 59 E HA 0.051 4.401 4.350 0.000 0.000 0.194 59 E C 0.825 177.432 176.600 0.013 0.000 1.062 59 E CA 0.270 56.676 56.400 0.011 0.000 0.867 59 E CB 0.240 29.946 29.700 0.010 0.000 0.888 59 E HN 0.506 nan 8.360 nan 0.000 0.510 60 G N 2.384 111.194 108.800 0.015 0.000 2.155 60 G HA2 -0.367 3.594 3.960 0.000 0.000 0.257 60 G HA3 -0.367 3.594 3.960 0.000 0.000 0.257 60 G C 0.343 175.256 174.900 0.021 0.000 0.983 60 G CA 0.020 45.131 45.100 0.018 0.000 0.676 60 G HN 0.243 nan 8.290 nan 0.000 0.528 61 R N 0.112 120.624 120.500 0.020 0.000 3.701 61 R HA 0.453 4.794 4.340 0.000 0.000 0.210 61 R C -0.345 175.971 176.300 0.028 0.000 1.598 61 R CA 0.014 56.127 56.100 0.022 0.000 1.427 61 R CB 0.511 30.822 30.300 0.018 0.000 1.339 61 R HN 0.207 nan 8.270 nan 0.000 0.720 62 V N 0.971 120.905 119.914 0.033 0.000 2.888 62 V HA 0.443 4.563 4.120 0.000 0.000 0.309 62 V C -0.504 175.619 176.094 0.049 0.000 1.114 62 V CA -1.082 61.244 62.300 0.044 0.000 0.940 62 V CB 2.623 34.476 31.823 0.050 0.000 1.021 62 V HN 0.468 nan 8.190 nan 0.000 0.426 63 R N 2.386 122.920 120.500 0.056 0.000 2.476 63 R HA 0.764 5.104 4.340 0.000 0.000 0.305 63 R C -1.847 174.500 176.300 0.078 0.000 0.965 63 R CA -0.369 55.765 56.100 0.057 0.000 0.867 63 R CB 2.013 32.339 30.300 0.043 0.000 1.176 63 R HN 0.569 nan 8.270 nan 0.000 0.447 64 V N 4.124 124.093 119.914 0.092 0.000 2.439 64 V HA 0.337 4.457 4.120 0.000 0.000 0.282 64 V C -0.213 175.942 176.094 0.102 0.000 1.039 64 V CA -0.418 61.956 62.300 0.123 0.000 0.913 64 V CB 1.562 33.482 31.823 0.162 0.000 0.983 64 V HN 0.806 nan 8.190 nan 0.000 0.460 65 E N 3.866 124.115 120.200 0.082 0.000 2.210 65 E HA 0.281 4.632 4.350 0.000 0.000 0.266 65 E C -1.294 175.325 176.600 0.032 0.000 0.883 65 E CA -0.539 55.890 56.400 0.048 0.000 0.761 65 E CB 2.375 32.067 29.700 -0.013 0.000 1.156 65 E HN 0.733 nan 8.360 nan 0.000 0.412 66 W N 4.879 126.116 121.300 -0.106 0.000 2.361 66 W HA 0.378 5.037 4.660 -0.001 0.000 0.309 66 W C -1.404 175.001 176.519 -0.190 0.000 1.122 66 W CA -0.599 56.663 57.345 -0.138 0.000 1.208 66 W CB 1.208 30.610 29.460 -0.097 0.000 1.246 66 W HN 0.232 nan 8.180 nan 0.000 0.490 67 V N 7.029 126.404 119.914 -0.899 0.000 2.333 67 V HA 0.085 4.205 4.120 0.000 0.000 0.274 67 V C 0.418 176.139 176.094 -0.620 0.000 1.028 67 V CA -0.599 61.254 62.300 -0.745 0.000 0.851 67 V CB 0.966 32.084 31.823 -1.175 0.000 1.000 67 V HN 0.407 nan 8.190 nan 0.000 0.456 68 E N 3.763 123.845 120.200 -0.197 0.000 2.373 68 E HA 0.180 4.531 4.350 0.000 0.000 0.267 68 E C 0.000 176.568 176.600 -0.053 0.000 1.032 68 E CA -0.275 56.133 56.400 0.013 0.000 0.889 68 E CB 1.309 31.058 29.700 0.082 0.000 0.984 68 E HN 0.825 nan 8.360 nan 0.000 0.425 69 E N 0.000 120.207 120.200 0.012 0.000 0.000 69 E HA 0.000 4.350 4.350 0.000 0.000 0.000 69 E CA 0.000 56.403 56.400 0.005 0.000 0.000 69 E CB 0.000 29.720 29.700 0.033 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000