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 3o6u_1_B DATA FIRST_RESID 29 DATA SEQUENCE LKDGDYTVET AKADDHGYKA KLSIKVSDGK ITEAKYNEFN GETNAXKRED DATA SEQUENCE KDYNEKXTGV SGIGPAEYEP QLEKALIEKQ SSDIDVITGA TSSSNQFKKL DATA SEQUENCE AEKVLKNAEE GKTEATLVDL E 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.866 176.870 -0.007 0.000 1.165 29 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 29 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 30 K N 1.923 122.323 120.400 0.001 0.000 2.416 30 K HA 0.196 4.516 4.320 -0.000 0.000 0.283 30 K C -0.448 176.265 176.600 0.188 0.000 1.037 30 K CA -0.499 55.841 56.287 0.089 0.000 0.995 30 K CB 0.637 33.210 32.500 0.121 0.000 0.938 30 K HN 0.411 nan 8.250 nan 0.000 0.475 31 D N 1.023 121.505 120.400 0.137 0.000 2.449 31 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 31 D C 0.896 177.290 176.300 0.158 0.000 1.149 31 D CA 1.051 55.136 54.000 0.142 0.000 0.878 31 D CB 0.729 41.572 40.800 0.073 0.000 1.198 31 D HN 0.704 nan 8.370 nan 0.000 0.446 32 G N 1.158 110.025 108.800 0.113 0.000 2.362 32 G HA2 0.111 4.071 3.960 -0.000 0.000 0.288 32 G HA3 0.111 4.071 3.960 -0.000 0.000 0.288 32 G C -1.838 172.904 174.900 -0.264 0.000 1.305 32 G CA -0.861 44.162 45.100 -0.128 0.000 0.910 32 G HN 0.380 nan 8.290 nan 0.000 0.518 33 D N 0.268 120.352 120.400 -0.526 0.000 2.308 33 D HA 0.611 5.251 4.640 -0.000 0.000 0.242 33 D C -1.115 174.795 176.300 -0.650 0.000 1.059 33 D CA 0.250 54.024 54.000 -0.378 0.000 0.830 33 D CB 1.572 42.261 40.800 -0.185 0.000 1.161 33 D HN 0.304 nan 8.370 nan 0.000 0.494 34 Y N 0.102 120.408 120.300 0.010 0.000 2.462 34 Y HA 0.425 4.975 4.550 -0.000 0.000 0.346 34 Y C 0.403 176.311 175.900 0.013 0.000 0.976 34 Y CA -0.716 57.389 58.100 0.009 0.000 1.044 34 Y CB 2.406 40.869 38.460 0.005 0.000 1.230 34 Y HN 0.018 nan 8.280 nan 0.000 0.455 35 T N 2.555 117.197 114.554 0.146 0.000 2.886 35 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 35 T C -1.436 173.319 174.700 0.091 0.000 1.012 35 T CA -0.646 61.513 62.100 0.098 0.000 0.982 35 T CB 1.882 70.784 68.868 0.056 0.000 1.018 35 T HN 0.416 nan 8.240 nan 0.000 0.451 36 V N 2.247 122.212 119.914 0.084 0.000 2.876 36 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 36 V C -1.016 175.135 176.094 0.094 0.000 1.085 36 V CA -0.604 61.739 62.300 0.073 0.000 0.945 36 V CB 2.199 34.050 31.823 0.047 0.000 1.017 36 V HN 0.977 nan 8.190 nan 0.000 0.428 37 E N 1.623 121.879 120.200 0.095 0.000 2.408 37 E HA 0.567 4.917 4.350 -0.000 0.000 0.275 37 E C -0.871 175.786 176.600 0.095 0.000 0.935 37 E CA -0.579 55.897 56.400 0.127 0.000 0.775 37 E CB 2.313 32.104 29.700 0.151 0.000 1.277 37 E HN 0.790 nan 8.360 nan 0.000 0.455 38 T N 0.227 114.834 114.554 0.089 0.000 2.907 38 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 38 T C 1.053 175.776 174.700 0.038 0.000 1.017 38 T CA 0.080 62.209 62.100 0.049 0.000 1.118 38 T CB 1.514 70.396 68.868 0.024 0.000 0.948 38 T HN 0.548 nan 8.240 nan 0.000 0.531 39 A N 2.899 125.736 122.820 0.028 0.000 1.898 39 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 39 A C 1.045 178.636 177.584 0.012 0.000 1.181 39 A CA 0.936 52.987 52.037 0.024 0.000 0.620 39 A CB -0.404 18.607 19.000 0.019 0.000 0.819 39 A HN 0.978 nan 8.150 nan 0.000 0.442 40 K N -1.514 118.886 120.400 0.000 0.000 2.464 40 K HA 0.718 5.038 4.320 -0.000 0.000 0.253 40 K C -0.596 175.986 176.600 -0.031 0.000 0.933 40 K CA -0.400 55.879 56.287 -0.013 0.000 0.801 40 K CB 1.883 34.378 32.500 -0.008 0.000 1.271 40 K HN 0.148 nan 8.250 nan 0.000 0.430 41 A N 2.944 125.733 122.820 -0.053 0.000 2.567 41 A HA 0.033 4.353 4.320 -0.000 0.000 0.240 41 A C 0.205 177.770 177.584 -0.031 0.000 1.053 41 A CA 0.207 52.200 52.037 -0.074 0.000 0.755 41 A CB -0.378 18.562 19.000 -0.101 0.000 0.978 41 A HN 0.931 nan 8.150 nan 0.000 0.507 42 D N 1.678 122.083 120.400 0.009 0.000 2.273 42 D HA -0.075 4.565 4.640 -0.000 0.000 0.247 42 D C 0.751 177.066 176.300 0.025 0.000 1.313 42 D CA 0.304 54.334 54.000 0.050 0.000 0.974 42 D CB 0.013 40.889 40.800 0.127 0.000 1.157 42 D HN 0.513 nan 8.370 nan 0.000 0.533 43 D N -1.975 118.424 120.400 -0.002 0.000 2.190 43 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 43 D C 1.188 177.345 176.300 -0.237 0.000 0.992 43 D CA 1.302 55.204 54.000 -0.163 0.000 0.854 43 D CB -0.070 40.555 40.800 -0.292 0.000 0.936 43 D HN 0.429 nan 8.370 nan 0.000 0.462 44 H N -1.975 117.149 119.070 0.090 0.000 2.529 44 H HA 0.337 4.893 4.556 -0.000 0.000 0.277 44 H C 1.479 176.780 175.328 -0.046 0.000 1.004 44 H CA 0.638 56.758 56.048 0.120 0.000 1.167 44 H CB 0.891 30.840 29.762 0.311 0.000 1.445 44 H HN 0.283 nan 8.280 nan 0.000 0.554 45 G N 0.699 109.470 108.800 -0.048 0.000 2.175 45 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.244 45 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.244 45 G C -0.444 174.194 174.900 -0.436 0.000 0.982 45 G CA -0.316 44.626 45.100 -0.263 0.000 0.641 45 G HN 0.321 nan 8.290 nan 0.000 0.527 46 Y N 1.067 121.341 120.300 -0.045 0.000 2.361 46 Y HA 0.671 5.221 4.550 -0.000 0.000 0.332 46 Y C 0.959 176.701 175.900 -0.263 0.000 1.101 46 Y CA -0.512 57.489 58.100 -0.166 0.000 1.137 46 Y CB 1.218 39.609 38.460 -0.115 0.000 1.207 46 Y HN 0.017 nan 8.280 nan 0.000 0.463 47 K N 1.455 121.604 120.400 -0.418 0.000 2.288 47 K HA 0.932 5.252 4.320 -0.000 0.000 0.234 47 K C -0.985 175.275 176.600 -0.567 0.000 1.037 47 K CA -1.167 54.784 56.287 -0.561 0.000 0.914 47 K CB 1.717 33.679 32.500 -0.897 0.000 1.197 47 K HN 0.697 nan 8.250 nan 0.000 0.471 48 A N 0.895 123.557 122.820 -0.264 0.000 2.587 48 A HA 0.612 4.932 4.320 -0.000 0.000 0.293 48 A C -1.618 176.094 177.584 0.212 0.000 1.087 48 A CA -0.630 51.398 52.037 -0.015 0.000 0.692 48 A CB 1.790 20.835 19.000 0.076 0.000 1.291 48 A HN 0.610 nan 8.150 nan 0.000 0.407 49 K N 0.579 121.122 120.400 0.238 0.000 2.498 49 K HA 0.657 4.977 4.320 -0.000 0.000 0.254 49 K C -2.392 174.342 176.600 0.224 0.000 0.933 49 K CA -0.627 55.806 56.287 0.244 0.000 0.806 49 K CB 1.978 34.628 32.500 0.250 0.000 1.301 49 K HN 0.699 nan 8.250 nan 0.000 0.432 50 L N 2.055 123.405 121.223 0.211 0.000 2.409 50 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 50 L C -1.635 175.317 176.870 0.137 0.000 0.980 50 L CA 0.091 55.065 54.840 0.224 0.000 0.826 50 L CB 2.154 44.298 42.059 0.143 0.000 1.268 50 L HN 0.600 nan 8.230 nan 0.000 0.407 51 S N 5.580 121.364 115.700 0.140 0.000 2.526 51 S HA 0.847 5.317 4.470 -0.000 0.000 0.293 51 S C -0.700 173.973 174.600 0.122 0.000 1.092 51 S CA -0.557 57.711 58.200 0.113 0.000 0.980 51 S CB 1.615 64.864 63.200 0.082 0.000 1.048 51 S HN 0.696 nan 8.310 nan 0.000 0.483 52 I N -0.638 120.014 120.570 0.135 0.000 2.828 52 I HA 0.705 4.875 4.170 -0.000 0.000 0.302 52 I C -1.130 175.085 176.117 0.163 0.000 1.101 52 I CA -0.956 60.427 61.300 0.138 0.000 1.031 52 I CB 2.148 40.220 38.000 0.121 0.000 1.231 52 I HN 0.469 nan 8.210 nan 0.000 0.427 53 K N 4.149 124.626 120.400 0.128 0.000 2.358 53 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 53 K C -1.747 174.929 176.600 0.127 0.000 0.956 53 K CA -0.579 55.775 56.287 0.112 0.000 0.834 53 K CB 2.066 34.602 32.500 0.060 0.000 1.102 53 K HN 0.652 nan 8.250 nan 0.000 0.431 54 V N 2.504 122.524 119.914 0.176 0.000 2.483 54 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 54 V C -0.386 175.769 176.094 0.101 0.000 1.035 54 V CA -0.678 61.708 62.300 0.144 0.000 0.896 54 V CB 1.433 33.368 31.823 0.187 0.000 0.986 54 V HN 0.809 nan 8.190 nan 0.000 0.447 55 S N 3.249 118.989 115.700 0.067 0.000 2.737 55 S HA 0.476 4.946 4.470 -0.000 0.000 0.269 55 S C -0.839 173.783 174.600 0.037 0.000 1.150 55 S CA -0.529 57.700 58.200 0.048 0.000 1.077 55 S CB 0.361 63.583 63.200 0.037 0.000 1.075 55 S HN 0.887 nan 8.310 nan 0.000 0.476 56 D N 3.408 123.829 120.400 0.035 0.000 2.846 56 D HA -0.115 4.525 4.640 -0.000 0.000 0.231 56 D C 1.009 177.323 176.300 0.023 0.000 1.102 56 D CA 1.778 55.793 54.000 0.026 0.000 0.744 56 D CB -1.597 39.215 40.800 0.021 0.000 1.092 56 D HN 1.517 nan 8.370 nan 0.000 0.437 57 G N -0.726 108.090 108.800 0.026 0.000 2.245 57 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 57 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 57 G C 0.253 175.161 174.900 0.014 0.000 0.985 57 G CA 0.885 45.995 45.100 0.016 0.000 0.625 57 G HN 0.537 nan 8.290 nan 0.000 0.536 58 K N 0.299 120.713 120.400 0.022 0.000 2.182 58 K HA 0.642 4.962 4.320 -0.000 0.000 0.262 58 K C 0.410 177.031 176.600 0.035 0.000 0.957 58 K CA -1.038 55.262 56.287 0.023 0.000 0.842 58 K CB 2.009 34.522 32.500 0.022 0.000 1.099 58 K HN 0.197 nan 8.250 nan 0.000 0.438 59 I N 2.357 122.947 120.570 0.032 0.000 2.664 59 I HA -0.134 4.036 4.170 -0.000 0.000 0.284 59 I C 1.216 177.362 176.117 0.049 0.000 1.154 59 I CA 0.649 61.977 61.300 0.047 0.000 1.402 59 I CB 0.465 38.491 38.000 0.044 0.000 1.395 59 I HN 0.800 nan 8.210 nan 0.000 0.545 60 T N 5.311 119.899 114.554 0.056 0.000 3.000 60 T HA 0.176 4.526 4.350 -0.000 0.000 0.248 60 T C 0.436 175.166 174.700 0.051 0.000 1.034 60 T CA 0.596 62.724 62.100 0.048 0.000 1.060 60 T CB 0.223 69.117 68.868 0.042 0.000 0.983 60 T HN 0.611 nan 8.240 nan 0.000 0.482 61 E N -0.258 119.979 120.200 0.062 0.000 2.413 61 E HA 0.697 5.047 4.350 -0.000 0.000 0.277 61 E C -1.619 175.033 176.600 0.087 0.000 0.958 61 E CA -1.021 55.418 56.400 0.066 0.000 0.779 61 E CB 2.472 32.204 29.700 0.054 0.000 1.278 61 E HN 0.161 nan 8.360 nan 0.000 0.456 62 A N 1.890 124.771 122.820 0.101 0.000 2.513 62 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 62 A C -1.552 176.128 177.584 0.159 0.000 1.052 62 A CA -0.652 51.469 52.037 0.140 0.000 0.714 62 A CB 1.641 20.745 19.000 0.173 0.000 1.279 62 A HN 0.407 nan 8.150 nan 0.000 0.397 63 K N 1.464 121.972 120.400 0.180 0.000 2.545 63 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 63 K C -2.054 174.712 176.600 0.276 0.000 0.948 63 K CA -0.349 56.047 56.287 0.181 0.000 0.827 63 K CB 1.053 33.614 32.500 0.103 0.000 1.128 63 K HN 0.720 nan 8.250 nan 0.000 0.429 64 Y N 3.725 124.132 120.300 0.179 0.000 2.364 64 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 64 Y C -1.279 174.728 175.900 0.179 0.000 0.975 64 Y CA -0.913 57.332 58.100 0.242 0.000 1.089 64 Y CB 1.529 40.237 38.460 0.413 0.000 1.192 64 Y HN 0.654 nan 8.280 nan 0.000 0.454 65 N N 5.306 123.764 118.700 -0.403 0.000 2.519 65 N HA 0.156 4.896 4.740 -0.000 0.000 0.291 65 N C -1.669 173.724 175.510 -0.195 0.000 1.107 65 N CA -0.678 52.212 53.050 -0.266 0.000 0.904 65 N CB 2.101 40.558 38.487 -0.050 0.000 1.500 65 N HN 0.741 nan 8.380 nan 0.000 0.510 66 E N 1.556 121.617 120.200 -0.232 0.000 2.301 66 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 66 E C -0.739 175.919 176.600 0.096 0.000 1.030 66 E CA -0.422 55.911 56.400 -0.111 0.000 0.852 66 E CB 1.171 30.778 29.700 -0.155 0.000 1.060 66 E HN 0.467 nan 8.360 nan 0.000 0.401 67 F N -0.690 119.284 119.950 0.039 0.000 2.665 67 F HA 0.306 4.833 4.527 -0.000 0.000 0.308 67 F C -0.642 175.285 175.800 0.212 0.000 1.112 67 F CA -1.444 56.617 58.000 0.102 0.000 0.972 67 F CB 0.840 39.844 39.000 0.007 0.000 1.295 67 F HN 0.214 nan 8.300 nan 0.000 0.440 68 N N 1.472 120.318 118.700 0.243 0.000 2.411 68 N HA 0.045 4.785 4.740 -0.000 0.000 0.261 68 N C 1.096 176.579 175.510 -0.046 0.000 1.248 68 N CA 1.053 54.026 53.050 -0.128 0.000 0.885 68 N CB 1.733 40.155 38.487 -0.108 0.000 1.062 68 N HN 1.053 nan 8.380 nan 0.000 0.471 69 G N 3.637 112.317 108.800 -0.201 0.000 2.440 69 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 69 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 69 G C 1.221 176.129 174.900 0.013 0.000 1.154 69 G CA 0.570 45.610 45.100 -0.099 0.000 0.767 69 G HN 0.636 nan 8.290 nan 0.000 0.552 70 E N 0.053 120.237 120.200 -0.027 0.000 2.033 70 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 70 E C 3.021 179.637 176.600 0.026 0.000 0.979 70 E CA 1.648 58.048 56.400 -0.001 0.000 0.802 70 E CB -0.741 28.943 29.700 -0.026 0.000 0.763 70 E HN 0.549 nan 8.360 nan 0.000 0.449 71 T N -1.791 112.777 114.554 0.022 0.000 3.067 71 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 71 T C 0.858 175.596 174.700 0.063 0.000 1.110 71 T CA 0.872 62.992 62.100 0.033 0.000 1.113 71 T CB -0.010 68.870 68.868 0.021 0.000 0.917 71 T HN 0.056 nan 8.240 nan 0.000 0.499 72 N N 0.299 119.080 118.700 0.136 0.000 2.850 72 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 72 N C 0.154 175.735 175.510 0.119 0.000 1.060 72 N CA 0.690 53.846 53.050 0.177 0.000 0.825 72 N CB -1.614 36.893 38.487 0.034 0.000 1.132 72 N HN 0.937 nan 8.380 nan 0.000 0.564 76 R N 1.312 121.714 120.500 -0.164 0.000 2.307 76 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 76 R C 0.254 176.506 176.300 -0.080 0.000 1.000 76 R CA 1.413 57.430 56.100 -0.138 0.000 1.023 76 R CB 0.093 30.310 30.300 -0.139 0.000 0.908 76 R HN 0.195 nan 8.270 nan 0.000 0.473 77 E N 0.729 120.894 120.200 -0.057 0.000 2.481 77 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 77 E C -0.508 176.086 176.600 -0.010 0.000 1.027 77 E CA -0.237 56.146 56.400 -0.029 0.000 0.900 77 E CB 0.314 30.001 29.700 -0.021 0.000 0.993 77 E HN 0.188 nan 8.360 nan 0.000 0.482 78 D N 2.093 122.486 120.400 -0.012 0.000 2.383 78 D HA -0.022 4.618 4.640 -0.000 0.000 0.245 78 D C 0.922 177.262 176.300 0.067 0.000 1.263 78 D CA 0.231 54.251 54.000 0.034 0.000 0.936 78 D CB 0.676 41.496 40.800 0.033 0.000 1.053 78 D HN -0.030 nan 8.370 nan 0.000 0.507 79 K N 3.138 123.567 120.400 0.049 0.000 2.020 79 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 79 K C 0.799 177.435 176.600 0.061 0.000 1.050 79 K CA 1.539 57.852 56.287 0.044 0.000 0.929 79 K CB 0.222 32.738 32.500 0.028 0.000 0.714 79 K HN 0.300 nan 8.250 nan 0.000 0.443 80 D N -0.351 120.093 120.400 0.073 0.000 2.104 80 D HA -0.198 4.441 4.640 -0.000 0.000 0.194 80 D C 1.792 178.140 176.300 0.080 0.000 0.994 80 D CA 1.151 55.190 54.000 0.066 0.000 0.830 80 D CB -0.544 40.296 40.800 0.067 0.000 0.959 80 D HN 0.315 nan 8.370 nan 0.000 0.452 81 Y N 1.732 122.031 120.300 -0.001 0.000 2.128 81 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 81 Y C 1.937 177.816 175.900 -0.035 0.000 1.154 81 Y CA 1.852 59.942 58.100 -0.017 0.000 1.149 81 Y CB -0.444 37.999 38.460 -0.028 0.000 0.976 81 Y HN -0.086 nan 8.280 nan 0.000 0.505 82 N N 0.009 118.827 118.700 0.196 0.000 2.120 82 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 82 N C 1.772 177.284 175.510 0.003 0.000 1.024 82 N CA 1.711 54.813 53.050 0.088 0.000 0.852 82 N CB -0.198 38.319 38.487 0.049 0.000 1.003 82 N HN 0.469 nan 8.380 nan 0.000 0.424 83 E N 0.630 120.830 120.200 0.000 0.000 2.051 83 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 83 E C 0.389 176.960 176.600 -0.049 0.000 0.991 83 E CA 0.909 57.298 56.400 -0.018 0.000 0.799 83 E CB 0.121 29.817 29.700 -0.007 0.000 0.748 83 E HN 0.362 nan 8.360 nan 0.000 0.449 87 G N 1.416 110.196 108.800 -0.035 0.000 2.394 87 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 87 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 87 G C 1.657 176.538 174.900 -0.033 0.000 1.176 87 G CA 1.526 46.607 45.100 -0.031 0.000 0.786 87 G HN 0.626 nan 8.290 nan 0.000 0.533 88 V N 0.300 120.186 119.914 -0.046 0.000 2.725 88 V HA 0.091 4.211 4.120 -0.000 0.000 0.247 88 V C 2.319 178.394 176.094 -0.032 0.000 1.058 88 V CA 2.355 64.630 62.300 -0.041 0.000 1.080 88 V CB 0.217 32.008 31.823 -0.053 0.000 0.713 88 V HN 0.444 nan 8.190 nan 0.000 0.465 89 S N -1.375 114.307 115.700 -0.029 0.000 2.559 89 S HA 0.502 4.972 4.470 -0.000 0.000 0.226 89 S C 1.677 176.276 174.600 -0.003 0.000 1.000 89 S CA 0.799 58.989 58.200 -0.017 0.000 0.948 89 S CB 0.751 63.941 63.200 -0.017 0.000 0.870 89 S HN 1.768 nan 8.310 nan 0.000 0.497 90 G N 1.120 109.920 108.800 -0.000 0.000 2.234 90 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 90 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 90 G C -0.145 174.769 174.900 0.023 0.000 0.997 90 G CA 0.141 45.245 45.100 0.007 0.000 0.623 90 G HN 0.833 nan 8.290 nan 0.000 0.514 91 I N -0.102 120.496 120.570 0.048 0.000 2.841 91 I HA 0.646 4.816 4.170 -0.000 0.000 0.298 91 I C -0.036 176.166 176.117 0.141 0.000 1.304 91 I CA -0.319 61.034 61.300 0.087 0.000 1.019 91 I CB 1.786 39.857 38.000 0.118 0.000 1.282 91 I HN 0.363 nan 8.210 nan 0.000 0.432 92 G N 4.742 113.592 108.800 0.084 0.000 2.600 92 G HA2 0.552 4.512 3.960 -0.000 0.000 0.303 92 G HA3 0.552 4.512 3.960 -0.000 0.000 0.303 92 G C -2.446 172.260 174.900 -0.323 0.000 1.253 92 G CA -1.290 43.829 45.100 0.031 0.000 0.974 92 G HN 0.393 nan 8.290 nan 0.000 0.483 93 P HA -0.198 nan 4.420 nan 0.000 0.217 93 P C 1.850 178.799 177.300 -0.585 0.000 1.148 93 P CA 1.939 64.363 63.100 -1.126 0.000 0.834 93 P CB 0.155 31.532 31.700 -0.539 0.000 0.783 94 A N -0.566 122.076 122.820 -0.297 0.000 2.067 94 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 94 A C 2.069 179.572 177.584 -0.134 0.000 1.158 94 A CA 1.486 53.424 52.037 -0.165 0.000 0.661 94 A CB -0.784 18.160 19.000 -0.092 0.000 0.801 94 A HN 0.227 nan 8.150 nan 0.000 0.452 95 E N -1.920 118.188 120.200 -0.154 0.000 2.290 95 E HA 0.015 4.365 4.350 -0.000 0.000 0.199 95 E C 1.677 178.262 176.600 -0.025 0.000 0.912 95 E CA 0.711 57.071 56.400 -0.066 0.000 0.924 95 E CB -0.103 29.587 29.700 -0.017 0.000 0.901 95 E HN 0.868 nan 8.360 nan 0.000 0.487 96 Y N 0.911 121.212 120.300 0.001 0.000 2.395 96 Y HA 0.194 4.744 4.550 -0.000 0.000 0.293 96 Y C 1.533 177.419 175.900 -0.023 0.000 1.123 96 Y CA 0.479 58.566 58.100 -0.022 0.000 1.227 96 Y CB -0.488 37.962 38.460 -0.017 0.000 1.012 96 Y HN -0.096 nan 8.280 nan 0.000 0.552 97 E N 1.333 121.577 120.200 0.073 0.000 2.031 97 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 97 E C -0.474 176.195 176.600 0.114 0.000 0.994 97 E CA 1.546 58.081 56.400 0.226 0.000 0.800 97 E CB -1.147 28.624 29.700 0.119 0.000 0.752 97 E HN 0.433 nan 8.360 nan 0.000 0.447 98 P HA -0.124 nan 4.420 nan 0.000 0.221 98 P C 1.027 178.326 177.300 -0.002 0.000 1.150 98 P CA 1.233 64.350 63.100 0.027 0.000 0.800 98 P CB 0.053 31.758 31.700 0.009 0.000 0.787 99 Q N -0.851 118.940 119.800 -0.013 0.000 2.123 99 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 99 Q C 2.115 178.036 176.000 -0.133 0.000 0.966 99 Q CA 1.002 56.779 55.803 -0.043 0.000 0.845 99 Q CB -0.557 28.171 28.738 -0.016 0.000 0.907 99 Q HN 0.295 nan 8.270 nan 0.000 0.439 100 L N 0.615 121.681 121.223 -0.262 0.000 2.027 100 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 100 L C 2.205 178.806 176.870 -0.448 0.000 1.074 100 L CA 1.233 55.663 54.840 -0.684 0.000 0.745 100 L CB -0.370 40.837 42.059 -1.419 0.000 0.898 100 L HN 0.223 nan 8.230 nan 0.000 0.433 101 E N 0.340 120.437 120.200 -0.173 0.000 2.048 101 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 101 E C 2.190 178.820 176.600 0.050 0.000 1.021 101 E CA 1.689 58.132 56.400 0.072 0.000 0.825 101 E CB -0.147 29.620 29.700 0.111 0.000 0.756 101 E HN 0.387 nan 8.360 nan 0.000 0.454 102 K N 0.333 120.738 120.400 0.008 0.000 2.063 102 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 102 K C 2.121 178.726 176.600 0.009 0.000 1.048 102 K CA 1.229 57.523 56.287 0.012 0.000 0.928 102 K CB -0.182 32.318 32.500 -0.000 0.000 0.713 102 K HN 0.102 nan 8.250 nan 0.000 0.442 103 A N 0.770 123.576 122.820 -0.024 0.000 2.067 103 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 103 A C 1.963 179.572 177.584 0.042 0.000 1.158 103 A CA 0.958 52.988 52.037 -0.012 0.000 0.661 103 A CB -0.281 18.684 19.000 -0.060 0.000 0.801 103 A HN 0.224 nan 8.150 nan 0.000 0.452 104 L N -0.578 120.703 121.223 0.095 0.000 2.127 104 L HA 0.138 4.478 4.340 -0.000 0.000 0.203 104 L C 2.022 178.944 176.870 0.087 0.000 1.080 104 L CA 1.434 56.363 54.840 0.148 0.000 0.768 104 L CB -0.326 41.892 42.059 0.265 0.000 0.924 104 L HN 0.374 nan 8.230 nan 0.000 0.444 105 I N -0.565 120.050 120.570 0.075 0.000 2.676 105 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 105 I C 2.189 178.329 176.117 0.037 0.000 1.194 105 I CA 0.804 62.137 61.300 0.054 0.000 1.473 105 I CB 0.011 38.043 38.000 0.053 0.000 1.096 105 I HN 0.350 nan 8.210 nan 0.000 0.443 106 E N 1.032 121.252 120.200 0.033 0.000 2.102 106 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 106 E C 2.075 178.687 176.600 0.020 0.000 0.971 106 E CA 1.000 57.413 56.400 0.022 0.000 0.821 106 E CB 0.170 29.879 29.700 0.015 0.000 0.777 106 E HN -0.008 nan 8.360 nan 0.000 0.460 107 K N 0.073 120.488 120.400 0.025 0.000 2.155 107 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 107 K C 0.488 177.100 176.600 0.019 0.000 1.052 107 K CA 0.707 57.007 56.287 0.021 0.000 0.948 107 K CB 0.193 32.709 32.500 0.028 0.000 0.728 107 K HN 0.138 nan 8.250 nan 0.000 0.448 108 Q N -0.463 119.352 119.800 0.025 0.000 2.348 108 Q HA -0.165 4.175 4.340 -0.000 0.000 0.221 108 Q C -0.129 175.877 176.000 0.009 0.000 0.735 108 Q CA 1.303 57.117 55.803 0.018 0.000 1.351 108 Q CB -1.975 26.771 28.738 0.013 0.000 1.640 108 Q HN 0.440 nan 8.270 nan 0.000 0.667 109 S N -2.396 113.311 115.700 0.012 0.000 2.618 109 S HA 0.574 5.044 4.470 -0.000 0.000 0.277 109 S C 0.901 175.505 174.600 0.007 0.000 1.138 109 S CA 0.192 58.392 58.200 0.000 0.000 0.844 109 S CB 1.893 65.091 63.200 -0.003 0.000 1.127 109 S HN 0.270 nan 8.310 nan 0.000 0.474 110 S N 0.130 115.822 115.700 -0.013 0.000 2.469 110 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 110 S C 0.340 174.946 174.600 0.011 0.000 0.998 110 S CA 1.339 59.527 58.200 -0.020 0.000 0.957 110 S CB -0.771 62.399 63.200 -0.049 0.000 0.764 110 S HN 0.765 nan 8.310 nan 0.000 0.514 111 D N 1.578 121.985 120.400 0.012 0.000 2.494 111 D HA 0.423 5.063 4.640 -0.000 0.000 0.217 111 D C -0.127 176.188 176.300 0.025 0.000 1.153 111 D CA -0.511 53.498 54.000 0.015 0.000 0.954 111 D CB -0.082 40.721 40.800 0.004 0.000 1.034 111 D HN 0.598 nan 8.370 nan 0.000 0.518 112 I N -1.450 119.145 120.570 0.042 0.000 2.863 112 I HA 0.546 4.716 4.170 -0.000 0.000 0.311 112 I C -0.087 176.038 176.117 0.013 0.000 1.026 112 I CA -0.858 60.463 61.300 0.034 0.000 1.077 112 I CB 1.341 39.377 38.000 0.060 0.000 1.262 112 I HN -0.147 nan 8.210 nan 0.000 0.461 113 D N 3.114 123.511 120.400 -0.004 0.000 2.304 113 D HA 0.249 4.889 4.640 -0.000 0.000 0.250 113 D C 0.123 176.404 176.300 -0.032 0.000 1.107 113 D CA -0.118 53.873 54.000 -0.015 0.000 0.885 113 D CB 1.934 42.724 40.800 -0.016 0.000 1.192 113 D HN 0.609 nan 8.370 nan 0.000 0.436 114 V N 0.613 120.507 119.914 -0.032 0.000 2.999 114 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 114 V C 0.417 176.473 176.094 -0.063 0.000 1.084 114 V CA -0.338 61.931 62.300 -0.053 0.000 1.155 114 V CB 0.382 32.178 31.823 -0.045 0.000 0.975 114 V HN 0.356 nan 8.190 nan 0.000 0.490 115 I N 3.494 124.009 120.570 -0.091 0.000 2.315 115 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 115 I C 0.768 176.845 176.117 -0.066 0.000 1.006 115 I CA -0.247 61.007 61.300 -0.077 0.000 1.265 115 I CB 1.357 39.304 38.000 -0.087 0.000 1.387 115 I HN 0.846 nan 8.210 nan 0.000 0.475 116 T N 5.059 119.589 114.554 -0.039 0.000 2.891 116 T HA 0.112 4.462 4.350 -0.000 0.000 0.296 116 T C 1.261 175.944 174.700 -0.028 0.000 1.025 116 T CA 0.791 62.873 62.100 -0.030 0.000 1.149 116 T CB 0.541 69.398 68.868 -0.017 0.000 1.007 116 T HN 1.094 nan 8.240 nan 0.000 0.528 117 G N 2.087 110.867 108.800 -0.033 0.000 2.268 117 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.240 117 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.240 117 G C 0.374 175.237 174.900 -0.062 0.000 1.010 117 G CA -0.160 44.925 45.100 -0.027 0.000 0.618 117 G HN 1.482 nan 8.290 nan 0.000 0.516 118 A N 0.214 122.958 122.820 -0.126 0.000 3.214 118 A HA 0.729 5.049 4.320 -0.000 0.000 0.304 118 A C 1.216 178.654 177.584 -0.244 0.000 0.969 118 A CA 1.289 53.152 52.037 -0.290 0.000 0.986 118 A CB 0.118 18.768 19.000 -0.584 0.000 1.073 118 A HN 0.423 nan 8.150 nan 0.000 0.487 119 T N -0.356 114.114 114.554 -0.140 0.000 2.701 119 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 119 T C 2.265 176.914 174.700 -0.085 0.000 1.040 119 T CA 2.119 64.162 62.100 -0.095 0.000 1.147 119 T CB -0.057 68.778 68.868 -0.055 0.000 0.865 119 T HN 0.483 nan 8.240 nan 0.000 0.426 120 S N 1.225 116.880 115.700 -0.075 0.000 2.369 120 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 120 S C 2.465 177.041 174.600 -0.041 0.000 1.043 120 S CA 1.652 59.829 58.200 -0.037 0.000 1.074 120 S CB -0.540 62.649 63.200 -0.019 0.000 0.962 120 S HN 0.459 nan 8.310 nan 0.000 0.433 121 S N 0.865 116.487 115.700 -0.129 0.000 2.399 121 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 121 S C 2.151 176.710 174.600 -0.069 0.000 1.022 121 S CA 0.988 59.130 58.200 -0.096 0.000 0.983 121 S CB -0.296 62.669 63.200 -0.393 0.000 0.803 121 S HN 0.468 nan 8.310 nan 0.000 0.480 122 S N 2.014 117.627 115.700 -0.145 0.000 2.355 122 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 122 S C 1.673 176.286 174.600 0.021 0.000 1.031 122 S CA 1.111 59.256 58.200 -0.092 0.000 0.993 122 S CB -0.461 62.672 63.200 -0.112 0.000 0.859 122 S HN 0.590 nan 8.310 nan 0.000 0.453 123 N N 0.979 119.683 118.700 0.007 0.000 2.106 123 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 123 N C 2.012 177.550 175.510 0.047 0.000 1.029 123 N CA 1.060 54.125 53.050 0.025 0.000 0.848 123 N CB -0.167 38.327 38.487 0.012 0.000 1.007 123 N HN 0.431 nan 8.380 nan 0.000 0.423 124 Q N 0.382 120.224 119.800 0.069 0.000 2.135 124 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 124 Q C 1.827 177.887 176.000 0.100 0.000 0.981 124 Q CA 1.300 57.163 55.803 0.099 0.000 0.856 124 Q CB -0.139 28.693 28.738 0.156 0.000 0.902 124 Q HN 0.395 nan 8.270 nan 0.000 0.425 125 F N 1.096 120.991 119.950 -0.091 0.000 2.102 125 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 125 F C 1.908 177.620 175.800 -0.147 0.000 1.105 125 F CA 1.680 59.520 58.000 -0.267 0.000 1.239 125 F CB 0.010 38.704 39.000 -0.509 0.000 0.991 125 F HN -0.033 nan 8.300 nan 0.000 0.474 126 K N 0.414 120.829 120.400 0.026 0.000 2.009 126 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 126 K C 2.056 178.591 176.600 -0.108 0.000 1.049 126 K CA 2.016 58.284 56.287 -0.031 0.000 0.929 126 K CB -0.267 32.252 32.500 0.033 0.000 0.714 126 K HN 0.246 nan 8.250 nan 0.000 0.440 127 K N 0.972 121.333 120.400 -0.065 0.000 2.001 127 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 127 K C 2.149 178.692 176.600 -0.095 0.000 1.050 127 K CA 1.588 57.841 56.287 -0.057 0.000 0.934 127 K CB -0.401 32.088 32.500 -0.018 0.000 0.718 127 K HN 0.079 nan 8.250 nan 0.000 0.443 128 L N 0.587 121.738 121.223 -0.119 0.000 2.187 128 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 128 L C 2.559 179.300 176.870 -0.216 0.000 1.100 128 L CA 0.991 55.754 54.840 -0.128 0.000 0.765 128 L CB -0.596 41.416 42.059 -0.077 0.000 0.904 128 L HN 0.284 nan 8.230 nan 0.000 0.437 129 A N 0.009 122.619 122.820 -0.349 0.000 1.872 129 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 129 A C 2.162 179.644 177.584 -0.171 0.000 1.187 129 A CA 1.399 53.238 52.037 -0.330 0.000 0.614 129 A CB -0.354 18.402 19.000 -0.407 0.000 0.826 129 A HN 0.417 nan 8.150 nan 0.000 0.442 130 E N -0.447 119.676 120.200 -0.129 0.000 2.038 130 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 130 E C 2.111 178.663 176.600 -0.079 0.000 1.000 130 E CA 1.569 57.918 56.400 -0.085 0.000 0.803 130 E CB -0.145 29.518 29.700 -0.061 0.000 0.750 130 E HN 0.372 nan 8.360 nan 0.000 0.448 131 K N 0.868 121.225 120.400 -0.072 0.000 2.097 131 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 131 K C 1.867 178.433 176.600 -0.057 0.000 1.049 131 K CA 0.714 56.969 56.287 -0.052 0.000 0.933 131 K CB -0.526 31.954 32.500 -0.033 0.000 0.717 131 K HN 0.046 nan 8.250 nan 0.000 0.442 132 V N 0.261 120.131 119.914 -0.072 0.000 2.871 132 V HA -0.021 4.099 4.120 -0.000 0.000 0.256 132 V C 1.810 177.821 176.094 -0.138 0.000 1.082 132 V CA 0.887 63.147 62.300 -0.066 0.000 1.105 132 V CB -0.100 31.698 31.823 -0.041 0.000 0.713 132 V HN 0.266 nan 8.190 nan 0.000 0.473 133 L N -0.779 120.362 121.223 -0.135 0.000 2.127 133 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 133 L C 2.521 179.293 176.870 -0.163 0.000 1.080 133 L CA 1.286 56.030 54.840 -0.159 0.000 0.768 133 L CB -0.539 41.454 42.059 -0.111 0.000 0.924 133 L HN 0.209 nan 8.230 nan 0.000 0.444 134 K N 0.512 120.843 120.400 -0.115 0.000 2.001 134 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 134 K C 1.886 178.418 176.600 -0.115 0.000 1.050 134 K CA 1.998 58.230 56.287 -0.092 0.000 0.934 134 K CB -0.090 32.374 32.500 -0.059 0.000 0.718 134 K HN 0.203 nan 8.250 nan 0.000 0.443 135 N N 0.410 119.045 118.700 -0.108 0.000 2.184 135 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 135 N C 1.389 176.754 175.510 -0.240 0.000 1.011 135 N CA 1.417 54.416 53.050 -0.086 0.000 0.867 135 N CB -0.282 38.203 38.487 -0.002 0.000 0.993 135 N HN 0.291 nan 8.380 nan 0.000 0.433 136 A N 0.519 123.018 122.820 -0.534 0.000 1.970 136 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 136 A C 2.032 179.385 177.584 -0.386 0.000 1.170 136 A CA 0.877 52.318 52.037 -0.993 0.000 0.645 136 A CB -0.193 18.216 19.000 -0.986 0.000 0.816 136 A HN 0.258 nan 8.150 nan 0.000 0.447 137 E N -0.082 119.986 120.200 -0.219 0.000 2.107 137 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 137 E C 1.772 178.341 176.600 -0.052 0.000 0.982 137 E CA 1.256 57.592 56.400 -0.107 0.000 0.809 137 E CB -0.107 29.544 29.700 -0.081 0.000 0.756 137 E HN 0.741 nan 8.360 nan 0.000 0.459 138 E N -0.570 119.605 120.200 -0.042 0.000 2.285 138 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 138 E C 1.051 177.679 176.600 0.046 0.000 0.997 138 E CA 0.449 56.851 56.400 0.002 0.000 0.845 138 E CB 0.250 29.953 29.700 0.007 0.000 0.782 138 E HN 0.344 nan 8.360 nan 0.000 0.491 139 G N 2.331 111.185 108.800 0.090 0.000 2.137 139 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.237 139 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.237 139 G C 0.077 175.109 174.900 0.220 0.000 1.002 139 G CA 0.191 45.418 45.100 0.212 0.000 0.702 139 G HN 0.166 nan 8.290 nan 0.000 0.515 140 K N 1.258 121.780 120.400 0.203 0.000 2.338 140 K HA 0.409 4.729 4.320 -0.000 0.000 0.290 140 K C 1.645 178.384 176.600 0.232 0.000 1.069 140 K CA 0.541 56.923 56.287 0.158 0.000 0.941 140 K CB 0.121 32.685 32.500 0.107 0.000 1.023 140 K HN 0.270 nan 8.250 nan 0.000 0.477 141 T N 0.481 115.091 114.554 0.093 0.000 3.086 141 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 141 T C 0.295 174.987 174.700 -0.014 0.000 1.074 141 T CA -0.391 61.689 62.100 -0.033 0.000 0.988 141 T CB -0.120 68.669 68.868 -0.131 0.000 0.988 141 T HN 0.621 nan 8.240 nan 0.000 0.530 142 E N 1.712 121.930 120.200 0.029 0.000 2.266 142 E HA 0.554 4.904 4.350 -0.000 0.000 0.277 142 E C -0.381 176.241 176.600 0.037 0.000 1.018 142 E CA -0.957 55.455 56.400 0.021 0.000 0.840 142 E CB 1.363 31.074 29.700 0.019 0.000 1.082 142 E HN 0.181 nan 8.360 nan 0.000 0.395 143 A N 3.458 126.294 122.820 0.028 0.000 2.561 143 A HA 0.188 4.507 4.320 -0.000 0.000 0.251 143 A C 0.409 178.018 177.584 0.042 0.000 1.062 143 A CA 0.492 52.552 52.037 0.038 0.000 0.761 143 A CB -0.551 18.466 19.000 0.029 0.000 0.986 143 A HN 0.704 nan 8.150 nan 0.000 0.510 144 T N 1.470 116.054 114.554 0.051 0.000 2.885 144 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 144 T C -0.147 174.580 174.700 0.046 0.000 1.019 144 T CA -0.852 61.275 62.100 0.044 0.000 1.010 144 T CB 0.949 69.842 68.868 0.042 0.000 1.022 144 T HN 0.432 nan 8.240 nan 0.000 0.466 145 L N 1.683 122.929 121.223 0.039 0.000 2.421 145 L HA 0.760 5.099 4.340 -0.000 0.000 0.263 145 L C -0.555 176.334 176.870 0.032 0.000 1.122 145 L CA -1.262 53.602 54.840 0.040 0.000 0.804 145 L CB 1.392 43.472 42.059 0.036 0.000 1.150 145 L HN 0.455 nan 8.230 nan 0.000 0.457 146 V N 0.535 120.468 119.914 0.032 0.000 2.569 146 V HA 0.201 4.321 4.120 -0.000 0.000 0.301 146 V C -0.953 175.155 176.094 0.023 0.000 1.044 146 V CA -0.605 61.709 62.300 0.023 0.000 0.874 146 V CB 2.006 33.843 31.823 0.023 0.000 1.002 146 V HN 0.684 nan 8.190 nan 0.000 0.424 147 D N 3.440 123.850 120.400 0.017 0.000 2.225 147 D HA 0.522 5.162 4.640 -0.000 0.000 0.248 147 D C 0.528 176.837 176.300 0.015 0.000 1.096 147 D CA -0.132 53.877 54.000 0.015 0.000 0.863 147 D CB 1.614 42.421 40.800 0.011 0.000 1.156 147 D HN 0.404 nan 8.370 nan 0.000 0.450 148 L N 1.665 122.898 121.223 0.017 0.000 2.717 148 L HA 0.280 4.620 4.340 -0.000 0.000 0.239 148 L C 1.507 178.388 176.870 0.017 0.000 1.086 148 L CA -0.100 54.752 54.840 0.019 0.000 0.897 148 L CB -0.534 41.543 42.059 0.029 0.000 1.214 148 L HN 0.479 nan 8.230 nan 0.000 0.508 149 E N 0.000 120.208 120.200 0.014 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.406 56.400 0.011 0.000 0.976 149 E CB 0.000 29.704 29.700 0.006 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440