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 3dz3_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQQP XXXQGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.679 177.584 0.158 0.000 1.274 4 A CA 0.000 52.104 52.037 0.112 0.000 0.836 4 A CB 0.000 19.055 19.000 0.091 0.000 0.831 5 H N 2.729 121.855 119.070 0.093 0.000 2.964 5 H HA 0.360 4.916 4.556 0.001 0.000 0.328 5 H C -1.112 174.325 175.328 0.181 0.000 1.030 5 H CA 1.090 57.213 56.048 0.125 0.000 1.445 5 H CB 0.406 30.221 29.762 0.088 0.000 1.449 5 H HN 0.578 nan 8.280 nan 0.000 0.581 6 F N 6.406 126.075 119.950 -0.469 0.000 2.458 6 F HA 0.400 4.927 4.527 0.001 0.000 0.330 6 F C -1.647 173.961 175.800 -0.320 0.000 1.082 6 F CA -0.954 56.886 58.000 -0.267 0.000 0.995 6 F CB 0.976 39.878 39.000 -0.163 0.000 1.170 6 F HN 0.468 nan 8.300 nan 0.000 0.478 7 F N 4.502 123.776 119.950 -1.126 0.000 2.561 7 F HA 0.360 4.888 4.527 0.001 0.000 0.313 7 F C -1.068 174.209 175.800 -0.872 0.000 1.126 7 F CA -0.732 56.859 58.000 -0.681 0.000 0.918 7 F CB 1.355 40.200 39.000 -0.258 0.000 1.199 7 F HN 0.489 nan 8.300 nan 0.000 0.444 8 E N 3.662 123.224 120.200 -1.064 0.000 1.963 8 E HA 0.335 4.686 4.350 0.001 0.000 0.274 8 E C 0.924 177.179 176.600 -0.575 0.000 1.061 8 E CA 0.285 56.335 56.400 -0.584 0.000 0.847 8 E CB 0.885 30.430 29.700 -0.259 0.000 1.083 8 E HN 0.793 nan 8.360 nan 0.000 0.402 9 G N 3.318 112.017 108.800 -0.169 0.000 2.408 9 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 9 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 9 G C 0.590 175.497 174.900 0.012 0.000 1.150 9 G CA 0.410 45.555 45.100 0.075 0.000 0.776 9 G HN 0.530 nan 8.290 nan 0.000 0.542 10 T N 2.018 116.560 114.554 -0.020 0.000 2.849 10 T HA 0.234 4.584 4.350 0.001 0.000 0.289 10 T C 0.054 174.740 174.700 -0.023 0.000 1.010 10 T CA 0.512 62.607 62.100 -0.009 0.000 1.161 10 T CB 0.832 69.698 68.868 -0.003 0.000 0.989 10 T HN 0.341 nan 8.240 nan 0.000 0.523 11 E N 2.010 122.208 120.200 -0.003 0.000 2.254 11 E HA 0.451 4.802 4.350 0.001 0.000 0.261 11 E C -0.211 176.385 176.600 -0.007 0.000 1.051 11 E CA -0.719 55.678 56.400 -0.005 0.000 0.902 11 E CB 0.925 30.631 29.700 0.010 0.000 1.168 11 E HN 0.372 nan 8.360 nan 0.000 0.423 12 K N 1.206 121.601 120.400 -0.007 0.000 2.389 12 K HA 0.333 4.654 4.320 0.001 0.000 0.261 12 K C -1.329 175.270 176.600 -0.001 0.000 1.014 12 K CA -0.631 55.653 56.287 -0.005 0.000 0.920 12 K CB 0.790 33.286 32.500 -0.007 0.000 1.149 12 K HN 0.222 nan 8.250 nan 0.000 0.444 13 L N 4.761 125.985 121.223 0.001 0.000 2.309 13 L HA 0.562 4.903 4.340 0.001 0.000 0.282 13 L C -1.610 175.261 176.870 0.002 0.000 1.036 13 L CA -0.763 54.078 54.840 0.001 0.000 0.806 13 L CB 1.137 43.199 42.059 0.006 0.000 1.220 13 L HN 0.508 nan 8.230 nan 0.000 0.429 14 L N 4.723 125.943 121.223 -0.004 0.000 2.406 14 L HA 0.596 4.937 4.340 0.001 0.000 0.272 14 L C -1.162 175.700 176.870 -0.014 0.000 0.980 14 L CA -0.053 54.784 54.840 -0.004 0.000 0.831 14 L CB 1.676 43.733 42.059 -0.003 0.000 1.253 14 L HN 0.807 nan 8.230 nan 0.000 0.406 15 E N 4.299 124.497 120.200 -0.004 0.000 2.244 15 E HA 0.647 4.998 4.350 0.001 0.000 0.260 15 E C -1.987 174.607 176.600 -0.009 0.000 0.884 15 E CA -0.610 55.780 56.400 -0.017 0.000 0.777 15 E CB 1.765 31.490 29.700 0.041 0.000 1.197 15 E HN 0.488 nan 8.360 nan 0.000 0.416 16 V N 4.386 124.239 119.914 -0.101 0.000 2.588 16 V HA 0.488 4.608 4.120 0.001 0.000 0.304 16 V C -0.991 174.945 176.094 -0.263 0.000 1.042 16 V CA -0.761 61.441 62.300 -0.162 0.000 0.877 16 V CB 1.185 32.836 31.823 -0.286 0.000 0.996 16 V HN 0.640 nan 8.190 nan 0.000 0.425 17 W N 3.234 124.383 121.300 -0.252 0.000 2.573 17 W HA 0.776 5.438 4.660 0.003 0.000 0.326 17 W C -0.466 175.894 176.519 -0.265 0.000 1.049 17 W CA -0.435 56.830 57.345 -0.133 0.000 1.220 17 W CB 1.332 30.762 29.460 -0.051 0.000 1.373 17 W HN 0.365 nan 8.180 nan 0.000 0.507 18 F N 1.230 121.318 119.950 0.229 0.000 2.557 18 F HA 0.766 5.295 4.527 0.002 0.000 0.336 18 F C 0.721 176.602 175.800 0.136 0.000 1.058 18 F CA -0.436 57.651 58.000 0.146 0.000 0.988 18 F CB 1.797 40.851 39.000 0.090 0.000 1.275 18 F HN 0.173 nan 8.300 nan 0.000 0.488 19 S N -0.406 115.503 115.700 0.348 0.000 2.703 19 S HA 0.668 5.138 4.470 0.001 0.000 0.273 19 S C -1.578 173.124 174.600 0.169 0.000 1.178 19 S CA -1.189 57.133 58.200 0.203 0.000 0.838 19 S CB 2.519 65.802 63.200 0.138 0.000 1.178 19 S HN 0.666 nan 8.310 nan 0.000 0.494 20 R N 0.694 121.260 120.500 0.109 0.000 2.781 20 R HA 0.532 4.873 4.340 0.001 0.000 0.269 20 R C -1.556 174.779 176.300 0.059 0.000 1.025 20 R CA -0.803 55.346 56.100 0.081 0.000 0.914 20 R CB 0.882 31.218 30.300 0.059 0.000 1.236 20 R HN 0.875 nan 8.270 nan 0.000 0.465 21 Q N -0.160 119.668 119.800 0.046 0.000 2.055 21 Q HA 0.135 4.476 4.340 0.001 0.000 0.226 21 Q C -0.624 175.392 176.000 0.027 0.000 0.805 21 Q CA -0.409 55.414 55.803 0.035 0.000 1.072 21 Q CB 0.722 29.480 28.738 0.034 0.000 1.219 21 Q HN 0.642 nan 8.270 nan 0.000 0.451 22 Q N 2.588 122.403 119.800 0.025 0.000 2.244 22 Q HA 0.193 4.534 4.340 0.001 0.000 0.278 22 Q C -1.718 174.291 176.000 0.015 0.000 1.093 22 Q CA -1.063 54.750 55.803 0.018 0.000 0.916 22 Q CB 0.482 29.228 28.738 0.015 0.000 1.159 22 Q HN 0.223 nan 8.270 nan 0.000 0.384 28 G N 0.429 109.218 108.800 -0.018 0.000 2.668 28 G HA2 0.498 4.459 3.960 0.001 0.000 0.284 28 G HA3 0.498 4.459 3.960 0.001 0.000 0.284 28 G C -0.127 174.763 174.900 -0.016 0.000 1.456 28 G CA 0.115 45.203 45.100 -0.020 0.000 1.214 28 G HN -0.024 nan 8.290 nan 0.000 0.568 29 S N 0.840 116.526 115.700 -0.023 0.000 2.425 29 S HA 0.238 4.709 4.470 0.001 0.000 0.225 29 S C 2.070 176.667 174.600 -0.005 0.000 1.024 29 S CA 1.051 59.242 58.200 -0.014 0.000 0.951 29 S CB 0.001 63.189 63.200 -0.020 0.000 0.796 29 S HN 2.120 nan 8.310 nan 0.000 0.498 30 G N 1.817 110.611 108.800 -0.010 0.000 2.176 30 G HA2 -0.205 3.756 3.960 0.001 0.000 0.252 30 G HA3 -0.205 3.756 3.960 0.001 0.000 0.252 30 G C -0.429 174.479 174.900 0.013 0.000 1.024 30 G CA 0.343 45.447 45.100 0.007 0.000 0.755 30 G HN 0.488 nan 8.290 nan 0.000 0.507 31 D N -0.851 119.546 120.400 -0.004 0.000 2.738 31 D HA 0.258 4.898 4.640 0.001 0.000 0.218 31 D C 1.478 177.775 176.300 -0.004 0.000 1.345 31 D CA -0.674 53.332 54.000 0.009 0.000 0.943 31 D CB 0.948 41.760 40.800 0.020 0.000 1.514 31 D HN -0.012 nan 8.370 nan 0.000 0.585 32 L N 2.611 123.836 121.223 0.004 0.000 2.201 32 L HA -0.032 4.308 4.340 0.001 0.000 0.212 32 L C 2.216 179.159 176.870 0.121 0.000 1.105 32 L CA 0.743 55.600 54.840 0.028 0.000 0.775 32 L CB -0.089 42.009 42.059 0.065 0.000 0.913 32 L HN 0.205 nan 8.230 nan 0.000 0.440 33 R N -0.733 119.832 120.500 0.109 0.000 2.341 33 R HA -0.085 4.256 4.340 0.001 0.000 0.213 33 R C 1.975 178.347 176.300 0.120 0.000 1.082 33 R CA 1.024 57.212 56.100 0.145 0.000 1.017 33 R CB -0.405 29.953 30.300 0.097 0.000 0.860 33 R HN 0.290 nan 8.270 nan 0.000 0.473 34 T N 1.046 115.638 114.554 0.063 0.000 2.942 34 T HA 0.074 4.425 4.350 0.001 0.000 0.265 34 T C 0.882 175.577 174.700 -0.009 0.000 1.062 34 T CA 0.401 62.513 62.100 0.020 0.000 1.139 34 T CB 0.039 68.899 68.868 -0.013 0.000 0.883 34 T HN 0.097 nan 8.240 nan 0.000 0.468 35 I N 4.578 125.130 120.570 -0.031 0.000 2.752 35 I HA 0.045 4.215 4.170 0.001 0.000 0.286 35 I C -1.824 174.193 176.117 -0.166 0.000 1.180 35 I CA -1.467 59.712 61.300 -0.202 0.000 1.404 35 I CB 0.162 37.927 38.000 -0.392 0.000 1.389 35 I HN 0.074 nan 8.210 nan 0.000 0.549 36 P HA 0.060 nan 4.420 nan 0.000 0.272 36 P C 0.335 177.576 177.300 -0.098 0.000 1.230 36 P CA -0.503 62.544 63.100 -0.088 0.000 0.788 36 P CB 0.857 32.508 31.700 -0.081 0.000 0.949 37 R N 1.947 122.510 120.500 0.106 0.000 2.119 37 R HA -0.158 4.183 4.340 0.001 0.000 0.246 37 R C 2.126 178.488 176.300 0.103 0.000 1.146 37 R CA 2.472 58.698 56.100 0.210 0.000 0.962 37 R CB -1.529 28.881 30.300 0.183 0.000 0.863 37 R HN 0.452 nan 8.270 nan 0.000 0.442 38 S N 0.770 116.479 115.700 0.013 0.000 2.365 38 S HA -0.151 4.320 4.470 0.001 0.000 0.225 38 S C 1.607 176.174 174.600 -0.055 0.000 1.039 38 S CA 1.542 59.735 58.200 -0.013 0.000 1.033 38 S CB -0.320 62.858 63.200 -0.037 0.000 0.887 38 S HN 0.406 nan 8.310 nan 0.000 0.447 39 E N 0.247 120.344 120.200 -0.173 0.000 2.153 39 E HA -0.139 4.211 4.350 0.001 0.000 0.194 39 E C 1.746 178.203 176.600 -0.238 0.000 0.988 39 E CA 0.915 57.146 56.400 -0.282 0.000 0.811 39 E CB -0.295 29.104 29.700 -0.502 0.000 0.746 39 E HN 0.727 nan 8.360 nan 0.000 0.466 40 W N 1.484 122.743 121.300 -0.069 0.000 2.418 40 W HA -0.095 4.565 4.660 0.000 0.000 0.292 40 W C 1.973 178.442 176.519 -0.082 0.000 1.213 40 W CA 0.244 57.522 57.345 -0.112 0.000 1.283 40 W CB 0.050 29.391 29.460 -0.199 0.000 1.119 40 W HN -0.016 nan 8.180 nan 0.000 0.542 41 D N 0.448 120.950 120.400 0.170 0.000 2.144 41 D HA -0.146 4.495 4.640 0.001 0.000 0.199 41 D C 1.977 178.315 176.300 0.064 0.000 0.984 41 D CA 1.359 55.419 54.000 0.100 0.000 0.834 41 D CB -0.388 40.457 40.800 0.076 0.000 0.955 41 D HN 0.237 nan 8.370 nan 0.000 0.465 42 I N 0.584 121.177 120.570 0.039 0.000 2.233 42 I HA -0.167 4.004 4.170 0.001 0.000 0.243 42 I C 2.571 178.706 176.117 0.031 0.000 1.093 42 I CA 0.384 61.695 61.300 0.018 0.000 1.380 42 I CB -0.122 37.870 38.000 -0.014 0.000 1.067 42 I HN -0.053 nan 8.210 nan 0.000 0.413 43 L N 0.674 121.926 121.223 0.047 0.000 2.042 43 L HA -0.210 4.130 4.340 0.001 0.000 0.210 43 L C 2.389 179.311 176.870 0.088 0.000 1.076 43 L CA 1.611 56.497 54.840 0.076 0.000 0.749 43 L CB -0.090 42.056 42.059 0.147 0.000 0.893 43 L HN 0.201 nan 8.230 nan 0.000 0.432 44 L N -0.269 121.012 121.223 0.098 0.000 2.291 44 L HA -0.162 4.178 4.340 0.001 0.000 0.214 44 L C 2.509 179.407 176.870 0.047 0.000 1.120 44 L CA 0.732 55.610 54.840 0.064 0.000 0.799 44 L CB -0.391 41.699 42.059 0.052 0.000 0.925 44 L HN 0.249 nan 8.230 nan 0.000 0.446 45 K N 0.432 120.859 120.400 0.045 0.000 2.097 45 K HA -0.172 4.149 4.320 0.001 0.000 0.205 45 K C 1.588 178.206 176.600 0.030 0.000 1.050 45 K CA 1.578 57.886 56.287 0.035 0.000 0.938 45 K CB -0.229 32.288 32.500 0.029 0.000 0.718 45 K HN 0.205 nan 8.250 nan 0.000 0.442 46 D N -0.076 120.343 120.400 0.031 0.000 2.117 46 D HA -0.109 4.531 4.640 0.001 0.000 0.198 46 D C 1.793 178.110 176.300 0.028 0.000 0.982 46 D CA 1.530 55.546 54.000 0.026 0.000 0.828 46 D CB 0.128 40.944 40.800 0.026 0.000 0.967 46 D HN 0.101 nan 8.370 nan 0.000 0.464 47 V N 0.246 120.179 119.914 0.032 0.000 2.626 47 V HA -0.169 3.952 4.120 0.001 0.000 0.252 47 V C 0.644 176.755 176.094 0.028 0.000 1.067 47 V CA 0.919 63.236 62.300 0.029 0.000 1.081 47 V CB -0.572 31.268 31.823 0.030 0.000 0.686 47 V HN 0.325 nan 8.190 nan 0.000 0.468 48 Q N -0.879 118.940 119.800 0.032 0.000 2.408 48 Q HA -0.160 4.181 4.340 0.001 0.000 0.284 48 Q C -0.285 175.739 176.000 0.041 0.000 1.345 48 Q CA 0.407 56.231 55.803 0.035 0.000 0.713 48 Q CB -1.860 26.898 28.738 0.034 0.000 1.122 48 Q HN 0.889 nan 8.270 nan 0.000 0.394 49 C N -3.418 115.905 119.300 0.039 0.000 3.336 49 C HA 0.960 5.421 4.460 0.001 0.000 0.339 49 C C -0.226 174.786 174.990 0.037 0.000 1.468 49 C CA -0.427 58.616 59.018 0.042 0.000 1.287 49 C CB 2.541 30.305 27.740 0.040 0.000 1.682 49 C HN 0.309 nan 8.230 nan 0.000 0.451 50 S N -0.391 115.330 115.700 0.036 0.000 2.579 50 S HA 0.674 5.144 4.470 0.001 0.000 0.272 50 S C -1.125 173.500 174.600 0.042 0.000 1.141 50 S CA -0.488 57.736 58.200 0.039 0.000 0.843 50 S CB 1.252 64.475 63.200 0.038 0.000 1.122 50 S HN 0.760 nan 8.310 nan 0.000 0.468 51 I N 2.686 123.291 120.570 0.057 0.000 2.352 51 I HA 0.270 4.440 4.170 0.001 0.000 0.290 51 I C 0.926 177.087 176.117 0.073 0.000 1.036 51 I CA -0.101 61.250 61.300 0.086 0.000 1.336 51 I CB 0.587 38.678 38.000 0.152 0.000 1.407 51 I HN 0.690 nan 8.210 nan 0.000 0.497 52 I N 1.181 121.785 120.570 0.057 0.000 4.018 52 I HA 0.356 4.526 4.170 0.001 0.000 0.337 52 I C 0.146 176.277 176.117 0.024 0.000 1.327 52 I CA 0.150 61.470 61.300 0.033 0.000 1.100 52 I CB 0.304 38.314 38.000 0.017 0.000 1.025 52 I HN 0.370 nan 8.210 nan 0.000 0.396 53 S N 0.195 115.913 115.700 0.030 0.000 2.543 53 S HA 0.632 5.103 4.470 0.001 0.000 0.274 53 S C -0.859 173.710 174.600 -0.051 0.000 1.149 53 S CA -0.561 57.634 58.200 -0.009 0.000 0.866 53 S CB 2.761 65.948 63.200 -0.023 0.000 1.111 53 S HN 0.003 nan 8.310 nan 0.000 0.457 54 V N 1.953 121.794 119.914 -0.121 0.000 2.668 54 V HA 0.688 4.809 4.120 0.001 0.000 0.304 54 V C -0.800 175.146 176.094 -0.245 0.000 1.071 54 V CA -0.450 61.669 62.300 -0.302 0.000 0.894 54 V CB 2.192 33.824 31.823 -0.320 0.000 1.008 54 V HN 0.930 nan 8.190 nan 0.000 0.425 55 T N 4.981 119.361 114.554 -0.290 0.000 2.881 55 T HA 0.480 4.831 4.350 0.001 0.000 0.291 55 T C -0.610 173.968 174.700 -0.204 0.000 0.990 55 T CA -0.732 61.257 62.100 -0.186 0.000 0.976 55 T CB 1.237 70.028 68.868 -0.128 0.000 0.970 55 T HN 0.563 nan 8.240 nan 0.000 0.438 56 K N 2.210 122.520 120.400 -0.149 0.000 2.164 56 K HA 0.742 5.063 4.320 0.001 0.000 0.258 56 K C 0.292 176.850 176.600 -0.069 0.000 0.951 56 K CA -0.879 55.338 56.287 -0.116 0.000 0.844 56 K CB 1.717 34.164 32.500 -0.088 0.000 1.099 56 K HN 0.711 nan 8.250 nan 0.000 0.435 57 T N -3.362 111.161 114.554 -0.052 0.000 2.883 57 T HA 0.144 4.494 4.350 0.001 0.000 0.284 57 T C 0.797 175.486 174.700 -0.018 0.000 1.041 57 T CA -0.765 61.316 62.100 -0.032 0.000 1.007 57 T CB 1.412 70.264 68.868 -0.028 0.000 1.220 57 T HN 0.583 nan 8.240 nan 0.000 0.552 58 D N -0.215 120.180 120.400 -0.009 0.000 2.144 58 D HA -0.082 4.559 4.640 0.001 0.000 0.199 58 D C 1.502 177.805 176.300 0.005 0.000 0.984 58 D CA 1.145 55.145 54.000 -0.000 0.000 0.834 58 D CB 0.171 40.973 40.800 0.003 0.000 0.955 58 D HN 0.510 nan 8.370 nan 0.000 0.465 59 K N -0.760 119.643 120.400 0.005 0.000 2.308 59 K HA 0.060 4.381 4.320 0.001 0.000 0.197 59 K C 0.485 177.089 176.600 0.006 0.000 1.049 59 K CA 0.191 56.485 56.287 0.012 0.000 0.991 59 K CB 0.625 33.137 32.500 0.019 0.000 0.836 59 K HN 0.306 nan 8.250 nan 0.000 0.500 60 Q N 0.105 119.901 119.800 -0.006 0.000 2.435 60 Q HA 0.357 4.698 4.340 0.001 0.000 0.282 60 Q C -1.634 174.347 176.000 -0.032 0.000 1.020 60 Q CA -0.927 54.867 55.803 -0.014 0.000 0.820 60 Q CB 1.713 30.437 28.738 -0.022 0.000 1.436 60 Q HN -0.121 nan 8.270 nan 0.000 0.395 61 E N 0.465 120.651 120.200 -0.024 0.000 2.166 61 E HA 0.694 5.045 4.350 0.001 0.000 0.275 61 E C -1.205 175.343 176.600 -0.087 0.000 0.941 61 E CA -0.894 55.455 56.400 -0.084 0.000 0.784 61 E CB 1.985 31.671 29.700 -0.023 0.000 1.115 61 E HN 0.620 nan 8.360 nan 0.000 0.399 62 A N 3.034 125.717 122.820 -0.228 0.000 2.355 62 A HA 0.712 5.032 4.320 0.001 0.000 0.324 62 A C -1.594 175.801 177.584 -0.315 0.000 1.117 62 A CA -0.532 51.426 52.037 -0.131 0.000 0.785 62 A CB 0.684 19.628 19.000 -0.093 0.000 1.254 62 A HN 0.556 nan 8.150 nan 0.000 0.453 63 Y N -0.015 120.218 120.300 -0.113 0.000 2.457 63 Y HA 0.500 5.049 4.550 -0.001 0.000 0.343 63 Y C -0.219 175.635 175.900 -0.077 0.000 0.994 63 Y CA -0.921 57.118 58.100 -0.101 0.000 1.031 63 Y CB 2.135 40.506 38.460 -0.148 0.000 1.246 63 Y HN 0.418 nan 8.280 nan 0.000 0.449 64 V N 4.909 124.872 119.914 0.082 0.000 2.427 64 V HA 0.501 4.621 4.120 0.001 0.000 0.286 64 V C -0.110 176.014 176.094 0.050 0.000 1.034 64 V CA -0.700 61.626 62.300 0.042 0.000 0.893 64 V CB 1.153 32.983 31.823 0.012 0.000 0.982 64 V HN 0.586 nan 8.190 nan 0.000 0.452 65 L N 3.192 124.436 121.223 0.035 0.000 2.304 65 L HA 0.857 5.198 4.340 0.001 0.000 0.268 65 L C -0.113 176.777 176.870 0.032 0.000 1.010 65 L CA -0.430 54.430 54.840 0.033 0.000 0.813 65 L CB 2.124 44.197 42.059 0.022 0.000 1.315 65 L HN 0.609 nan 8.230 nan 0.000 0.445 66 S N -0.783 114.939 115.700 0.037 0.000 2.548 66 S HA 0.248 4.719 4.470 0.001 0.000 0.278 66 S C -1.004 173.626 174.600 0.051 0.000 1.150 66 S CA -0.898 57.325 58.200 0.039 0.000 0.907 66 S CB 2.020 65.229 63.200 0.015 0.000 1.108 66 S HN 0.539 nan 8.310 nan 0.000 0.459 67 E N 0.000 120.246 120.200 0.077 0.000 2.725 67 E HA 0.000 4.351 4.350 0.001 0.000 0.291 67 E CA 0.000 56.451 56.400 0.085 0.000 0.976 67 E CB 0.000 29.785 29.700 0.142 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440