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 3b48_1_F DATA FIRST_RESID -2 DATA SEQUENCE SNAXKADILL VSHSKXITDG IKEXIEQXNA SEEITIHSLG GTSDGSLGSD DATA SEQUENCE PXKIIDTINE ADSDREFLIF ADLGSAVLSS ELAFDXLEED QQKHYHLVDA DATA SEQUENCE PLVEGAFASA ITAGVSDDLT QILAEAQNAG KKGWN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 -2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 -2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 -1 N N 0.229 118.920 118.700 -0.015 0.000 2.430 -1 N HA 0.907 5.647 4.740 -0.001 0.000 0.298 -1 N C -0.146 175.352 175.510 -0.020 0.000 1.130 -1 N CA -0.194 52.846 53.050 -0.017 0.000 0.894 -1 N CB 1.864 40.340 38.487 -0.018 0.000 1.209 -1 N HN 1.106 nan 8.380 nan 0.000 0.503 3 A N 2.153 124.966 122.820 -0.012 0.000 2.343 3 A HA 0.553 4.873 4.320 -0.001 0.000 0.316 3 A C -0.952 176.673 177.584 0.069 0.000 1.104 3 A CA -0.743 51.294 52.037 0.001 0.000 0.768 3 A CB 0.849 19.858 19.000 0.016 0.000 1.213 3 A HN 0.451 nan 8.150 nan 0.000 0.456 4 D N 2.412 122.894 120.400 0.137 0.000 2.280 4 D HA 0.332 4.972 4.640 -0.001 0.000 0.243 4 D C -0.296 176.192 176.300 0.314 0.000 1.129 4 D CA 0.117 54.312 54.000 0.326 0.000 0.848 4 D CB 1.275 42.413 40.800 0.563 0.000 1.107 4 D HN 0.220 nan 8.370 nan 0.000 0.471 5 I N 3.427 124.163 120.570 0.276 0.000 2.304 5 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 5 I C -0.108 176.198 176.117 0.314 0.000 1.018 5 I CA -0.721 60.743 61.300 0.274 0.000 1.260 5 I CB 0.522 38.623 38.000 0.169 0.000 1.390 5 I HN 0.099 nan 8.210 nan 0.000 0.475 6 L N 7.563 128.967 121.223 0.301 0.000 2.313 6 L HA 0.502 4.842 4.340 -0.001 0.000 0.283 6 L C -0.243 176.766 176.870 0.232 0.000 1.013 6 L CA -0.161 54.822 54.840 0.239 0.000 0.816 6 L CB 1.368 43.490 42.059 0.105 0.000 1.236 6 L HN 0.302 nan 8.230 nan 0.000 0.419 7 L N 4.458 125.795 121.223 0.190 0.000 2.280 7 L HA 0.677 5.017 4.340 -0.001 0.000 0.287 7 L C -0.723 176.220 176.870 0.123 0.000 1.023 7 L CA -0.704 54.234 54.840 0.163 0.000 0.819 7 L CB 1.530 43.654 42.059 0.110 0.000 1.212 7 L HN 0.234 nan 8.230 nan 0.000 0.420 8 V N 2.118 122.102 119.914 0.117 0.000 2.487 8 V HA 0.717 4.836 4.120 -0.001 0.000 0.298 8 V C -0.138 175.993 176.094 0.062 0.000 1.028 8 V CA -0.265 62.083 62.300 0.080 0.000 0.860 8 V CB 1.680 33.544 31.823 0.067 0.000 0.991 8 V HN 0.831 nan 8.190 nan 0.000 0.427 9 S N 1.685 117.416 115.700 0.051 0.000 2.588 9 S HA 0.447 4.916 4.470 -0.001 0.000 0.269 9 S C 0.316 174.961 174.600 0.075 0.000 1.157 9 S CA -0.490 57.737 58.200 0.044 0.000 0.824 9 S CB 1.543 64.783 63.200 0.067 0.000 1.126 9 S HN 0.768 nan 8.310 nan 0.000 0.464 10 H N 1.211 120.303 119.070 0.036 0.000 2.421 10 H HA 0.183 4.739 4.556 -0.001 0.000 0.298 10 H C 0.827 176.172 175.328 0.028 0.000 1.087 10 H CA 1.470 57.536 56.048 0.030 0.000 1.330 10 H CB -0.095 29.682 29.762 0.026 0.000 1.388 10 H HN 0.351 nan 8.280 nan 0.000 0.526 11 S N 0.972 116.771 115.700 0.165 0.000 2.438 11 S HA 0.191 4.661 4.470 -0.001 0.000 0.293 11 S C 0.379 175.023 174.600 0.074 0.000 1.141 11 S CA -0.577 57.681 58.200 0.096 0.000 1.080 11 S CB 0.896 64.144 63.200 0.079 0.000 0.978 11 S HN 0.244 nan 8.310 nan 0.000 0.479 15 T N -1.756 112.824 114.554 0.044 0.000 2.942 15 T HA -0.055 4.294 4.350 -0.001 0.000 0.265 15 T C 1.304 176.028 174.700 0.040 0.000 1.062 15 T CA 1.602 63.730 62.100 0.047 0.000 1.139 15 T CB -0.218 68.687 68.868 0.062 0.000 0.883 15 T HN 0.080 nan 8.240 nan 0.000 0.468 16 D N 1.893 122.315 120.400 0.037 0.000 2.123 16 D HA -0.005 4.634 4.640 -0.001 0.000 0.196 16 D C 2.411 178.727 176.300 0.026 0.000 0.992 16 D CA 1.529 55.547 54.000 0.030 0.000 0.833 16 D CB -0.972 39.845 40.800 0.027 0.000 0.954 16 D HN 0.579 nan 8.370 nan 0.000 0.455 17 G N 1.060 109.875 108.800 0.025 0.000 2.418 17 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 17 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 17 G C 1.564 176.480 174.900 0.027 0.000 1.158 17 G CA 0.330 45.443 45.100 0.022 0.000 0.771 17 G HN 0.168 nan 8.290 nan 0.000 0.545 18 I N 1.191 121.778 120.570 0.028 0.000 2.226 18 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 18 I C 2.450 178.597 176.117 0.049 0.000 1.100 18 I CA 1.231 62.554 61.300 0.038 0.000 1.374 18 I CB -1.098 36.914 38.000 0.019 0.000 1.057 18 I HN 0.239 nan 8.210 nan 0.000 0.413 19 K N 1.266 121.684 120.400 0.030 0.000 2.002 19 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 19 K C 1.241 177.853 176.600 0.020 0.000 1.048 19 K CA 0.945 57.242 56.287 0.016 0.000 0.930 19 K CB -0.042 32.465 32.500 0.011 0.000 0.714 19 K HN 0.349 nan 8.250 nan 0.000 0.438 23 E N 1.535 121.718 120.200 -0.027 0.000 2.347 23 E HA -0.056 4.293 4.350 -0.001 0.000 0.196 23 E C 0.703 177.294 176.600 -0.014 0.000 1.008 23 E CA 0.476 56.857 56.400 -0.033 0.000 0.852 23 E CB 0.246 29.931 29.700 -0.025 0.000 0.783 23 E HN 0.310 nan 8.360 nan 0.000 0.505 27 A N 1.810 124.595 122.820 -0.059 0.000 2.430 27 A HA 0.371 4.691 4.320 -0.001 0.000 0.243 27 A C 0.293 177.856 177.584 -0.035 0.000 1.254 27 A CA 0.098 52.111 52.037 -0.040 0.000 0.914 27 A CB 0.062 19.042 19.000 -0.033 0.000 0.998 27 A HN 0.473 nan 8.150 nan 0.000 0.515 28 S N -0.450 115.225 115.700 -0.041 0.000 2.456 28 S HA 0.307 4.777 4.470 -0.001 0.000 0.316 28 S C 0.581 175.164 174.600 -0.029 0.000 1.089 28 S CA -0.430 57.749 58.200 -0.034 0.000 1.101 28 S CB 1.205 64.382 63.200 -0.038 0.000 0.995 28 S HN 0.438 nan 8.310 nan 0.000 0.468 29 E N 2.669 122.857 120.200 -0.021 0.000 2.268 29 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 29 E C 0.827 177.420 176.600 -0.012 0.000 0.995 29 E CA 0.933 57.324 56.400 -0.016 0.000 0.836 29 E CB 0.177 29.871 29.700 -0.010 0.000 0.763 29 E HN 0.737 nan 8.360 nan 0.000 0.491 30 E N -0.006 120.187 120.200 -0.012 0.000 2.338 30 E HA -0.038 4.311 4.350 -0.001 0.000 0.197 30 E C 0.110 176.706 176.600 -0.005 0.000 1.007 30 E CA 0.571 56.967 56.400 -0.007 0.000 0.849 30 E CB 0.130 29.824 29.700 -0.011 0.000 0.774 30 E HN 0.256 nan 8.360 nan 0.000 0.506 31 I N 0.891 121.451 120.570 -0.016 0.000 2.336 31 I HA 0.188 4.358 4.170 -0.001 0.000 0.292 31 I C -0.323 175.776 176.117 -0.030 0.000 0.991 31 I CA -0.388 60.901 61.300 -0.018 0.000 1.227 31 I CB 1.772 39.750 38.000 -0.037 0.000 1.366 31 I HN -0.208 nan 8.210 nan 0.000 0.466 32 T N 6.936 121.478 114.554 -0.021 0.000 2.807 32 T HA 0.610 4.959 4.350 -0.001 0.000 0.279 32 T C -0.337 174.246 174.700 -0.194 0.000 0.993 32 T CA -0.380 61.654 62.100 -0.111 0.000 0.970 32 T CB 1.489 70.313 68.868 -0.074 0.000 0.950 32 T HN 0.165 nan 8.240 nan 0.000 0.441 33 I N 3.628 124.031 120.570 -0.278 0.000 2.339 33 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 33 I C 0.054 175.977 176.117 -0.323 0.000 0.994 33 I CA -0.572 60.607 61.300 -0.202 0.000 1.191 33 I CB 0.938 38.882 38.000 -0.094 0.000 1.343 33 I HN 0.556 nan 8.210 nan 0.000 0.458 34 H N 4.193 123.297 119.070 0.058 0.000 2.638 34 H HA 0.246 4.802 4.556 -0.001 0.000 0.303 34 H C -0.253 175.106 175.328 0.052 0.000 1.034 34 H CA -0.478 55.602 56.048 0.054 0.000 1.225 34 H CB 1.899 31.697 29.762 0.061 0.000 1.394 34 H HN 0.450 nan 8.280 nan 0.000 0.477 35 S N 4.784 120.559 115.700 0.124 0.000 2.498 35 S HA 0.129 4.599 4.470 -0.001 0.000 0.314 35 S C 0.859 175.518 174.600 0.098 0.000 1.141 35 S CA -0.654 57.603 58.200 0.094 0.000 1.087 35 S CB -0.615 62.621 63.200 0.061 0.000 1.178 35 S HN 0.524 nan 8.310 nan 0.000 0.533 36 L N 4.710 125.993 121.223 0.101 0.000 2.928 36 L HA 0.379 4.719 4.340 -0.001 0.000 0.246 36 L C 1.319 178.232 176.870 0.070 0.000 1.239 36 L CA -0.626 54.263 54.840 0.081 0.000 1.035 36 L CB -0.198 41.906 42.059 0.075 0.000 1.360 36 L HN 0.668 nan 8.230 nan 0.000 0.529 37 G N -0.413 108.430 108.800 0.071 0.000 2.444 37 G HA2 0.506 4.466 3.960 -0.001 0.000 0.268 37 G HA3 0.506 4.466 3.960 -0.001 0.000 0.268 37 G C 0.336 175.279 174.900 0.072 0.000 1.203 37 G CA 0.544 45.687 45.100 0.072 0.000 0.835 37 G HN 0.345 nan 8.290 nan 0.000 0.543 38 G N -0.470 108.384 108.800 0.089 0.000 2.756 38 G HA2 0.142 4.102 3.960 -0.001 0.000 0.678 38 G HA3 0.142 4.102 3.960 -0.001 0.000 0.678 38 G C 0.142 175.086 174.900 0.073 0.000 1.349 38 G CA -0.051 45.100 45.100 0.086 0.000 0.847 38 G HN 1.097 nan 8.290 nan 0.000 0.548 39 T N -0.898 113.692 114.554 0.061 0.000 2.754 39 T HA 0.476 4.826 4.350 -0.001 0.000 0.286 39 T C 2.052 176.773 174.700 0.036 0.000 0.997 39 T CA 1.074 63.203 62.100 0.048 0.000 0.982 39 T CB 1.081 69.972 68.868 0.038 0.000 1.027 39 T HN 1.474 nan 8.240 nan 0.000 0.529 40 S N 0.656 116.373 115.700 0.029 0.000 2.380 40 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 40 S C 1.402 176.014 174.600 0.020 0.000 1.043 40 S CA 2.328 60.542 58.200 0.023 0.000 1.038 40 S CB -0.639 62.572 63.200 0.017 0.000 0.872 40 S HN 0.877 nan 8.310 nan 0.000 0.456 41 D N -0.957 119.454 120.400 0.018 0.000 2.324 41 D HA 0.272 4.912 4.640 -0.001 0.000 0.235 41 D C 1.196 177.506 176.300 0.017 0.000 1.095 41 D CA 0.894 54.903 54.000 0.015 0.000 0.871 41 D CB -0.606 40.201 40.800 0.011 0.000 0.906 41 D HN 0.459 nan 8.370 nan 0.000 0.522 42 G N -0.612 108.202 108.800 0.023 0.000 2.253 42 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.251 42 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.251 42 G C 0.670 175.584 174.900 0.022 0.000 0.998 42 G CA 0.326 45.441 45.100 0.025 0.000 0.621 42 G HN 0.477 nan 8.290 nan 0.000 0.524 43 S N 0.141 115.850 115.700 0.015 0.000 2.587 43 S HA 0.445 4.914 4.470 -0.001 0.000 0.260 43 S C 0.733 175.336 174.600 0.006 0.000 1.353 43 S CA -0.258 57.945 58.200 0.005 0.000 0.995 43 S CB 0.643 63.842 63.200 -0.003 0.000 0.912 43 S HN 0.493 nan 8.310 nan 0.000 0.568 44 L N 2.076 123.283 121.223 -0.027 0.000 2.500 44 L HA 0.480 4.819 4.340 -0.001 0.000 0.272 44 L C 0.923 177.734 176.870 -0.098 0.000 1.149 44 L CA 0.438 55.233 54.840 -0.076 0.000 0.897 44 L CB -0.460 41.505 42.059 -0.157 0.000 1.178 44 L HN 0.881 nan 8.230 nan 0.000 0.473 45 G N 1.655 110.494 108.800 0.065 0.000 2.324 45 G HA2 0.320 4.279 3.960 -0.001 0.000 0.293 45 G HA3 0.320 4.279 3.960 -0.001 0.000 0.293 45 G C -1.645 173.448 174.900 0.321 0.000 1.297 45 G CA -0.693 44.542 45.100 0.226 0.000 0.853 45 G HN 0.405 nan 8.290 nan 0.000 0.535 46 S N -0.818 115.006 115.700 0.207 0.000 2.621 46 S HA 0.754 5.224 4.470 -0.001 0.000 0.302 46 S C -1.206 173.436 174.600 0.069 0.000 1.093 46 S CA -0.574 57.686 58.200 0.100 0.000 1.017 46 S CB 2.120 65.347 63.200 0.044 0.000 1.077 46 S HN 0.796 nan 8.310 nan 0.000 0.517 47 D N 1.387 121.816 120.400 0.050 0.000 2.337 47 D HA 0.362 5.001 4.640 -0.001 0.000 0.238 47 D C -2.602 173.714 176.300 0.028 0.000 1.331 47 D CA -1.231 52.790 54.000 0.036 0.000 0.967 47 D CB 0.991 41.812 40.800 0.035 0.000 1.382 47 D HN 0.156 nan 8.370 nan 0.000 0.549 51 I N 2.008 122.572 120.570 -0.010 0.000 2.113 51 I HA -0.286 3.883 4.170 -0.001 0.000 0.238 51 I C 2.235 178.318 176.117 -0.056 0.000 1.070 51 I CA 1.694 62.985 61.300 -0.014 0.000 1.332 51 I CB -0.417 37.622 38.000 0.065 0.000 1.044 51 I HN 0.129 nan 8.210 nan 0.000 0.402 52 I N 0.941 121.485 120.570 -0.043 0.000 2.118 52 I HA -0.344 3.826 4.170 -0.001 0.000 0.241 52 I C 2.275 178.331 176.117 -0.101 0.000 1.070 52 I CA 1.596 62.850 61.300 -0.077 0.000 1.327 52 I CB -0.672 37.289 38.000 -0.066 0.000 1.034 52 I HN 0.252 nan 8.210 nan 0.000 0.405 53 D N 0.583 120.937 120.400 -0.077 0.000 2.133 53 D HA -0.192 4.448 4.640 -0.001 0.000 0.192 53 D C 2.214 178.449 176.300 -0.109 0.000 1.001 53 D CA 2.089 56.044 54.000 -0.075 0.000 0.844 53 D CB -0.602 40.170 40.800 -0.047 0.000 0.944 53 D HN 0.334 nan 8.370 nan 0.000 0.447 54 T N 0.934 115.401 114.554 -0.146 0.000 2.684 54 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 54 T C 2.190 176.710 174.700 -0.301 0.000 1.036 54 T CA 0.809 62.768 62.100 -0.234 0.000 1.148 54 T CB -0.295 68.377 68.868 -0.327 0.000 0.863 54 T HN 0.077 nan 8.240 nan 0.000 0.436 55 I N 1.625 121.967 120.570 -0.381 0.000 2.315 55 I HA -0.120 4.049 4.170 -0.001 0.000 0.248 55 I C 2.261 178.200 176.117 -0.297 0.000 1.117 55 I CA 0.988 61.927 61.300 -0.602 0.000 1.404 55 I CB -0.314 37.280 38.000 -0.676 0.000 1.071 55 I HN 0.150 nan 8.210 nan 0.000 0.419 56 N N 0.315 118.909 118.700 -0.177 0.000 2.309 56 N HA -0.152 4.588 4.740 -0.001 0.000 0.182 56 N C 1.689 177.166 175.510 -0.055 0.000 1.018 56 N CA 0.985 53.978 53.050 -0.096 0.000 0.876 56 N CB -0.114 38.326 38.487 -0.080 0.000 0.972 56 N HN 0.463 nan 8.380 nan 0.000 0.434 57 E N 0.291 120.456 120.200 -0.058 0.000 2.358 57 E HA 0.129 4.479 4.350 -0.001 0.000 0.195 57 E C 0.324 176.936 176.600 0.021 0.000 1.010 57 E CA -0.014 56.376 56.400 -0.017 0.000 0.856 57 E CB 0.201 29.891 29.700 -0.016 0.000 0.795 57 E HN 0.253 nan 8.360 nan 0.000 0.504 58 A N 1.422 124.260 122.820 0.031 0.000 2.354 58 A HA 0.110 4.430 4.320 -0.001 0.000 0.269 58 A C -0.428 177.240 177.584 0.141 0.000 1.109 58 A CA -0.653 51.470 52.037 0.144 0.000 0.800 58 A CB 0.403 19.599 19.000 0.327 0.000 1.045 58 A HN -0.050 nan 8.150 nan 0.000 0.489 59 D N 1.131 121.605 120.400 0.123 0.000 2.472 59 D HA 0.133 4.773 4.640 -0.001 0.000 0.237 59 D C 0.746 177.088 176.300 0.070 0.000 1.141 59 D CA 0.658 54.703 54.000 0.076 0.000 0.875 59 D CB 0.770 41.602 40.800 0.053 0.000 1.192 59 D HN 0.368 nan 8.370 nan 0.000 0.450 60 S N 0.617 116.325 115.700 0.014 0.000 2.671 60 S HA -0.047 4.422 4.470 -0.001 0.000 0.220 60 S C 0.557 175.072 174.600 -0.143 0.000 0.951 60 S CA -0.255 57.910 58.200 -0.059 0.000 0.932 60 S CB -0.049 63.118 63.200 -0.055 0.000 0.777 60 S HN 0.465 nan 8.310 nan 0.000 0.508 61 D N 0.585 120.947 120.400 -0.063 0.000 2.424 61 D HA 0.091 4.730 4.640 -0.001 0.000 0.220 61 D C 0.366 176.662 176.300 -0.006 0.000 1.150 61 D CA -0.275 53.718 54.000 -0.012 0.000 0.831 61 D CB 0.143 40.952 40.800 0.014 0.000 0.981 61 D HN 0.175 nan 8.370 nan 0.000 0.500 62 R N 0.290 120.719 120.500 -0.118 0.000 2.787 62 R HA 0.425 4.765 4.340 -0.001 0.000 0.271 62 R C -0.227 175.816 176.300 -0.428 0.000 0.993 62 R CA -0.830 55.129 56.100 -0.234 0.000 0.993 62 R CB 1.456 31.601 30.300 -0.260 0.000 1.155 62 R HN -0.066 nan 8.270 nan 0.000 0.486 63 E N 1.620 121.623 120.200 -0.329 0.000 2.266 63 E HA 0.225 4.575 4.350 -0.001 0.000 0.277 63 E C -0.826 175.479 176.600 -0.491 0.000 1.018 63 E CA -0.211 56.023 56.400 -0.276 0.000 0.840 63 E CB 0.667 30.373 29.700 0.009 0.000 1.082 63 E HN 0.266 nan 8.360 nan 0.000 0.395 64 F N 1.911 121.944 119.950 0.138 0.000 2.361 64 F HA 0.334 4.861 4.527 -0.001 0.000 0.364 64 F C 0.213 175.972 175.800 -0.067 0.000 1.117 64 F CA -0.647 57.347 58.000 -0.010 0.000 1.071 64 F CB 0.553 39.481 39.000 -0.121 0.000 1.188 64 F HN 0.070 nan 8.300 nan 0.000 0.464 65 L N 5.455 126.749 121.223 0.119 0.000 2.262 65 L HA 0.518 4.857 4.340 -0.001 0.000 0.288 65 L C -0.744 176.053 176.870 -0.122 0.000 1.035 65 L CA -0.598 54.230 54.840 -0.020 0.000 0.820 65 L CB 1.088 43.203 42.059 0.094 0.000 1.204 65 L HN 0.461 nan 8.230 nan 0.000 0.424 66 I N 3.702 124.043 120.570 -0.382 0.000 2.378 66 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 66 I C -0.512 175.335 176.117 -0.450 0.000 0.992 66 I CA 0.147 61.274 61.300 -0.288 0.000 1.154 66 I CB 1.225 39.030 38.000 -0.325 0.000 1.315 66 I HN 0.212 nan 8.210 nan 0.000 0.448 67 F N 4.965 124.913 119.950 -0.003 0.000 2.507 67 F HA 0.837 5.363 4.527 -0.001 0.000 0.325 67 F C 0.307 176.113 175.800 0.010 0.000 1.116 67 F CA -0.627 57.378 58.000 0.008 0.000 0.930 67 F CB 1.794 40.806 39.000 0.018 0.000 1.146 67 F HN 0.464 nan 8.300 nan 0.000 0.447 68 A N 1.626 124.539 122.820 0.155 0.000 2.430 68 A HA 0.657 4.976 4.320 -0.001 0.000 0.300 68 A C -0.438 177.193 177.584 0.078 0.000 1.124 68 A CA -0.552 51.538 52.037 0.088 0.000 0.766 68 A CB 1.236 20.259 19.000 0.038 0.000 1.328 68 A HN 0.700 nan 8.150 nan 0.000 0.424 69 D N 0.269 120.694 120.400 0.043 0.000 2.805 69 D HA 0.197 4.836 4.640 -0.001 0.000 0.271 69 D C 0.563 176.870 176.300 0.011 0.000 1.166 69 D CA 0.636 54.657 54.000 0.035 0.000 1.004 69 D CB -0.449 40.373 40.800 0.037 0.000 1.136 69 D HN 0.415 nan 8.370 nan 0.000 0.444 70 L N -0.461 120.750 121.223 -0.020 0.000 2.335 70 L HA 0.550 4.890 4.340 -0.001 0.000 0.268 70 L C 2.044 178.882 176.870 -0.053 0.000 1.016 70 L CA -0.702 54.121 54.840 -0.027 0.000 0.805 70 L CB 1.275 43.323 42.059 -0.018 0.000 1.311 70 L HN 0.179 nan 8.230 nan 0.000 0.456 71 G N 0.008 108.788 108.800 -0.033 0.000 2.574 71 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.220 71 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.220 71 G C 1.673 176.542 174.900 -0.053 0.000 1.173 71 G CA 1.474 46.557 45.100 -0.028 0.000 0.772 71 G HN 0.738 nan 8.290 nan 0.000 0.585 72 S N 1.070 116.708 115.700 -0.104 0.000 2.383 72 S HA 0.189 4.658 4.470 -0.001 0.000 0.227 72 S C 2.595 177.109 174.600 -0.144 0.000 1.026 72 S CA 1.595 59.715 58.200 -0.133 0.000 0.981 72 S CB -0.465 62.605 63.200 -0.217 0.000 0.818 72 S HN 0.744 nan 8.310 nan 0.000 0.472 73 A N 1.164 123.871 122.820 -0.188 0.000 1.969 73 A HA 0.161 4.480 4.320 -0.001 0.000 0.218 73 A C 2.373 179.937 177.584 -0.034 0.000 1.169 73 A CA 1.347 53.322 52.037 -0.104 0.000 0.635 73 A CB -0.921 18.023 19.000 -0.093 0.000 0.810 73 A HN 0.454 nan 8.150 nan 0.000 0.445 74 V N -0.457 119.438 119.914 -0.032 0.000 2.307 74 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 74 V C 2.463 178.558 176.094 0.002 0.000 1.045 74 V CA 1.873 64.168 62.300 -0.008 0.000 1.024 74 V CB -0.664 31.152 31.823 -0.011 0.000 0.651 74 V HN 0.574 nan 8.190 nan 0.000 0.449 75 L N 0.167 121.386 121.223 -0.006 0.000 2.017 75 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 75 L C 2.707 179.587 176.870 0.015 0.000 1.073 75 L CA 2.434 57.277 54.840 0.004 0.000 0.745 75 L CB -0.646 41.413 42.059 -0.000 0.000 0.894 75 L HN 0.378 nan 8.230 nan 0.000 0.432 76 S N -1.750 113.957 115.700 0.011 0.000 2.382 76 S HA -0.177 4.292 4.470 -0.001 0.000 0.228 76 S C 2.115 176.746 174.600 0.052 0.000 1.027 76 S CA 1.612 59.827 58.200 0.024 0.000 0.991 76 S CB -0.347 62.862 63.200 0.015 0.000 0.823 76 S HN 0.599 nan 8.310 nan 0.000 0.469 77 S N 1.246 116.985 115.700 0.065 0.000 2.368 77 S HA -0.067 4.403 4.470 -0.001 0.000 0.225 77 S C 1.777 176.471 174.600 0.157 0.000 1.030 77 S CA 1.415 59.692 58.200 0.128 0.000 0.999 77 S CB -0.391 62.867 63.200 0.097 0.000 0.844 77 S HN 0.676 nan 8.310 nan 0.000 0.459 78 E N 0.653 120.904 120.200 0.086 0.000 2.107 78 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 78 E C 2.047 178.698 176.600 0.085 0.000 0.982 78 E CA 0.575 57.019 56.400 0.073 0.000 0.809 78 E CB -0.195 29.523 29.700 0.031 0.000 0.756 78 E HN 0.252 nan 8.360 nan 0.000 0.459 79 L N 1.286 122.539 121.223 0.051 0.000 2.017 79 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 79 L C 2.224 179.092 176.870 -0.004 0.000 1.073 79 L CA 2.067 56.920 54.840 0.022 0.000 0.745 79 L CB -0.788 41.279 42.059 0.013 0.000 0.894 79 L HN 0.046 nan 8.230 nan 0.000 0.432 80 A N -0.682 122.146 122.820 0.013 0.000 1.892 80 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 80 A C 2.320 179.798 177.584 -0.176 0.000 1.188 80 A CA 2.084 54.104 52.037 -0.029 0.000 0.631 80 A CB -1.378 17.664 19.000 0.070 0.000 0.822 80 A HN 0.586 nan 8.150 nan 0.000 0.447 81 F N 1.311 120.982 119.950 -0.465 0.000 2.091 81 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 81 F C 0.800 176.375 175.800 -0.375 0.000 1.103 81 F CA 1.364 58.925 58.000 -0.732 0.000 1.228 81 F CB -0.283 38.307 39.000 -0.683 0.000 0.984 81 F HN 0.188 nan 8.300 nan 0.000 0.477 85 E N 0.554 120.647 120.200 -0.179 0.000 2.371 85 E HA 0.114 4.463 4.350 -0.001 0.000 0.257 85 E C 0.565 177.087 176.600 -0.131 0.000 1.134 85 E CA -0.131 56.188 56.400 -0.135 0.000 0.919 85 E CB 0.727 30.375 29.700 -0.087 0.000 1.025 85 E HN 0.482 nan 8.360 nan 0.000 0.438 86 E N 1.101 121.246 120.200 -0.093 0.000 2.077 86 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 86 E C 0.910 177.508 176.600 -0.004 0.000 0.989 86 E CA 1.762 58.122 56.400 -0.067 0.000 0.800 86 E CB 0.023 29.699 29.700 -0.040 0.000 0.746 86 E HN 0.594 nan 8.360 nan 0.000 0.452 87 D N -0.446 119.968 120.400 0.023 0.000 2.219 87 D HA -0.167 4.473 4.640 -0.001 0.000 0.205 87 D C 1.954 178.344 176.300 0.150 0.000 0.970 87 D CA 0.813 54.868 54.000 0.092 0.000 0.851 87 D CB -0.333 40.503 40.800 0.060 0.000 0.943 87 D HN 0.203 nan 8.370 nan 0.000 0.488 88 Q N 0.257 120.100 119.800 0.071 0.000 2.049 88 Q HA -0.132 4.207 4.340 -0.001 0.000 0.198 88 Q C 2.290 178.411 176.000 0.201 0.000 0.971 88 Q CA 1.054 56.928 55.803 0.118 0.000 0.833 88 Q CB -0.204 28.532 28.738 -0.003 0.000 0.896 88 Q HN 0.414 nan 8.270 nan 0.000 0.434 89 Q N 0.689 120.502 119.800 0.021 0.000 2.217 89 Q HA -0.232 4.107 4.340 -0.001 0.000 0.209 89 Q C 1.708 177.876 176.000 0.279 0.000 0.988 89 Q CA 1.265 57.078 55.803 0.018 0.000 0.878 89 Q CB -0.119 28.412 28.738 -0.345 0.000 0.909 89 Q HN 0.040 nan 8.270 nan 0.000 0.424 90 K N -0.561 119.975 120.400 0.228 0.000 2.486 90 K HA -0.069 4.251 4.320 -0.001 0.000 0.194 90 K C 0.394 177.027 176.600 0.055 0.000 1.033 90 K CA 0.720 57.107 56.287 0.167 0.000 1.004 90 K CB 0.252 32.835 32.500 0.139 0.000 0.798 90 K HN 0.229 nan 8.250 nan 0.000 0.495 91 H N -2.485 116.635 119.070 0.082 0.000 2.784 91 H HA 0.160 4.716 4.556 -0.001 0.000 0.273 91 H C -1.263 173.984 175.328 -0.134 0.000 1.112 91 H CA -0.261 55.783 56.048 -0.007 0.000 1.162 91 H CB 0.251 30.037 29.762 0.039 0.000 1.586 91 H HN 0.038 nan 8.280 nan 0.000 0.548 92 Y N 2.340 122.553 120.300 -0.146 0.000 2.369 92 Y HA 0.268 4.817 4.550 -0.001 0.000 0.337 92 Y C -0.708 174.981 175.900 -0.352 0.000 0.961 92 Y CA -0.849 57.234 58.100 -0.028 0.000 1.186 92 Y CB 0.352 38.977 38.460 0.275 0.000 1.139 92 Y HN 0.197 nan 8.280 nan 0.000 0.494 93 H N 7.899 126.956 119.070 -0.021 0.000 2.685 93 H HA 0.258 4.814 4.556 -0.001 0.000 0.307 93 H C -0.775 174.414 175.328 -0.231 0.000 1.017 93 H CA -0.732 55.263 56.048 -0.088 0.000 1.237 93 H CB 1.282 30.984 29.762 -0.101 0.000 1.409 93 H HN 0.705 nan 8.280 nan 0.000 0.488 94 L N 4.060 125.233 121.223 -0.083 0.000 2.515 94 L HA 0.072 4.412 4.340 -0.001 0.000 0.281 94 L C 0.202 176.959 176.870 -0.189 0.000 1.131 94 L CA -0.451 54.305 54.840 -0.139 0.000 0.905 94 L CB 0.117 42.120 42.059 -0.093 0.000 1.246 94 L HN 0.256 nan 8.230 nan 0.000 0.463 95 V N 2.211 121.914 119.914 -0.352 0.000 2.408 95 V HA 0.030 4.150 4.120 -0.001 0.000 0.267 95 V C 0.450 176.427 176.094 -0.196 0.000 1.047 95 V CA -0.505 61.574 62.300 -0.367 0.000 0.937 95 V CB 1.277 32.643 31.823 -0.761 0.000 0.999 95 V HN 0.551 nan 8.190 nan 0.000 0.472 96 D N 4.472 124.817 120.400 -0.091 0.000 2.597 96 D HA 0.454 5.094 4.640 -0.001 0.000 0.228 96 D C 0.155 176.470 176.300 0.025 0.000 1.120 96 D CA 0.491 54.473 54.000 -0.029 0.000 1.083 96 D CB -0.025 40.759 40.800 -0.027 0.000 1.116 96 D HN 0.816 nan 8.370 nan 0.000 0.487 97 A N 2.342 125.213 122.820 0.085 0.000 2.572 97 A HA 0.671 4.991 4.320 -0.001 0.000 0.295 97 A C -2.701 174.990 177.584 0.178 0.000 1.072 97 A CA -1.382 50.751 52.037 0.160 0.000 0.691 97 A CB 1.163 20.349 19.000 0.310 0.000 1.291 97 A HN 0.162 nan 8.150 nan 0.000 0.404 98 P HA 0.181 nan 4.420 nan 0.000 0.269 98 P C 0.985 178.347 177.300 0.103 0.000 1.209 98 P CA -0.389 62.760 63.100 0.081 0.000 0.776 98 P CB 0.527 32.243 31.700 0.026 0.000 0.876 99 L N 4.376 125.649 121.223 0.084 0.000 1.976 99 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 99 L C 1.898 178.732 176.870 -0.060 0.000 1.071 99 L CA 2.066 56.946 54.840 0.068 0.000 0.746 99 L CB -1.046 41.054 42.059 0.069 0.000 0.890 99 L HN 0.178 nan 8.230 nan 0.000 0.432 100 V N -0.381 119.508 119.914 -0.043 0.000 2.255 100 V HA -0.192 3.928 4.120 -0.001 0.000 0.243 100 V C 2.510 178.558 176.094 -0.077 0.000 1.038 100 V CA 1.858 64.121 62.300 -0.061 0.000 1.008 100 V CB -0.733 31.061 31.823 -0.048 0.000 0.645 100 V HN 0.418 nan 8.190 nan 0.000 0.449 101 E N 1.030 121.190 120.200 -0.066 0.000 2.047 101 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 101 E C 2.288 178.865 176.600 -0.039 0.000 0.987 101 E CA 1.340 57.708 56.400 -0.053 0.000 0.799 101 E CB -0.839 28.824 29.700 -0.062 0.000 0.752 101 E HN 0.556 nan 8.360 nan 0.000 0.449 102 G N 0.808 109.573 108.800 -0.058 0.000 2.440 102 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 102 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 102 G C 1.687 176.340 174.900 -0.411 0.000 1.154 102 G CA 0.989 46.066 45.100 -0.038 0.000 0.767 102 G HN 0.383 nan 8.290 nan 0.000 0.552 103 A N 0.073 122.353 122.820 -0.900 0.000 1.898 103 A HA 0.118 4.438 4.320 -0.001 0.000 0.216 103 A C 2.194 179.527 177.584 -0.417 0.000 1.181 103 A CA 1.443 52.768 52.037 -1.187 0.000 0.620 103 A CB -0.504 17.946 19.000 -0.917 0.000 0.819 103 A HN 0.363 nan 8.150 nan 0.000 0.442 104 F N 0.600 120.360 119.950 -0.317 0.000 2.146 104 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 104 F C 2.572 178.296 175.800 -0.126 0.000 1.096 104 F CA 1.155 59.050 58.000 -0.175 0.000 1.275 104 F CB -0.191 38.731 39.000 -0.131 0.000 1.008 104 F HN 0.252 nan 8.300 nan 0.000 0.480 105 A N -0.809 122.073 122.820 0.104 0.000 1.902 105 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 105 A C 2.337 179.914 177.584 -0.013 0.000 1.181 105 A CA 2.002 54.073 52.037 0.057 0.000 0.623 105 A CB -1.186 17.849 19.000 0.057 0.000 0.818 105 A HN 0.405 nan 8.150 nan 0.000 0.443 106 S N -0.205 115.484 115.700 -0.018 0.000 2.343 106 S HA -0.074 4.396 4.470 -0.001 0.000 0.219 106 S C 2.399 176.977 174.600 -0.035 0.000 1.033 106 S CA 1.330 59.553 58.200 0.037 0.000 1.014 106 S CB -0.663 62.668 63.200 0.219 0.000 0.915 106 S HN 0.859 nan 8.310 nan 0.000 0.435 107 A N 2.226 124.976 122.820 -0.116 0.000 1.896 107 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 107 A C 2.007 179.483 177.584 -0.180 0.000 1.206 107 A CA 1.850 53.784 52.037 -0.172 0.000 0.647 107 A CB -0.972 17.846 19.000 -0.303 0.000 0.828 107 A HN 0.427 nan 8.150 nan 0.000 0.455 108 I N -0.037 120.402 120.570 -0.219 0.000 2.127 108 I HA -0.207 3.963 4.170 -0.001 0.000 0.241 108 I C 2.610 178.678 176.117 -0.082 0.000 1.075 108 I CA 2.303 63.509 61.300 -0.157 0.000 1.334 108 I CB -2.131 35.797 38.000 -0.119 0.000 1.040 108 I HN 0.334 nan 8.210 nan 0.000 0.405 109 T N 1.406 115.928 114.554 -0.054 0.000 2.746 109 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 109 T C 1.966 176.644 174.700 -0.036 0.000 1.039 109 T CA 1.439 63.519 62.100 -0.034 0.000 1.142 109 T CB -0.402 68.455 68.868 -0.018 0.000 0.866 109 T HN 0.450 nan 8.240 nan 0.000 0.444 110 A N 1.245 124.042 122.820 -0.038 0.000 2.121 110 A HA 0.231 4.550 4.320 -0.001 0.000 0.218 110 A C 2.509 180.069 177.584 -0.040 0.000 1.154 110 A CA 1.398 53.414 52.037 -0.034 0.000 0.679 110 A CB -1.040 17.947 19.000 -0.022 0.000 0.795 110 A HN 0.520 nan 8.150 nan 0.000 0.458 111 G N -0.700 108.069 108.800 -0.052 0.000 2.511 111 G HA2 0.098 4.057 3.960 -0.001 0.000 0.217 111 G HA3 0.098 4.057 3.960 -0.001 0.000 0.217 111 G C 1.092 175.969 174.900 -0.039 0.000 1.133 111 G CA 1.421 46.490 45.100 -0.051 0.000 0.792 111 G HN 1.121 nan 8.290 nan 0.000 0.539 112 V N -3.212 116.681 119.914 -0.035 0.000 3.252 112 V HA 0.661 4.781 4.120 -0.001 0.000 0.320 112 V C -0.091 175.988 176.094 -0.025 0.000 1.459 112 V CA 0.116 62.400 62.300 -0.028 0.000 1.095 112 V CB 0.250 32.058 31.823 -0.025 0.000 0.997 112 V HN 0.182 nan 8.190 nan 0.000 0.469 113 S N 1.309 116.992 115.700 -0.028 0.000 2.542 113 S HA 0.491 4.961 4.470 -0.001 0.000 0.276 113 S C -0.838 173.743 174.600 -0.032 0.000 1.148 113 S CA 0.284 58.468 58.200 -0.028 0.000 0.886 113 S CB 1.999 65.182 63.200 -0.027 0.000 1.109 113 S HN 0.664 nan 8.310 nan 0.000 0.458 114 D N 1.528 121.909 120.400 -0.033 0.000 2.424 114 D HA 0.155 4.794 4.640 -0.001 0.000 0.220 114 D C -0.140 176.130 176.300 -0.050 0.000 1.150 114 D CA -0.221 53.755 54.000 -0.040 0.000 0.831 114 D CB 0.104 40.884 40.800 -0.034 0.000 0.981 114 D HN 0.355 nan 8.370 nan 0.000 0.500 115 D N 1.273 121.645 120.400 -0.047 0.000 2.416 115 D HA -0.018 4.621 4.640 -0.001 0.000 0.240 115 D C 1.285 177.542 176.300 -0.070 0.000 1.250 115 D CA -0.305 53.664 54.000 -0.052 0.000 0.967 115 D CB 0.540 41.316 40.800 -0.039 0.000 1.059 115 D HN 0.116 nan 8.370 nan 0.000 0.512 116 L N 4.069 125.231 121.223 -0.100 0.000 2.043 116 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 116 L C 2.325 179.117 176.870 -0.130 0.000 1.075 116 L CA 2.518 57.267 54.840 -0.152 0.000 0.752 116 L CB -0.772 41.138 42.059 -0.248 0.000 0.891 116 L HN 0.512 nan 8.230 nan 0.000 0.432 117 T N -3.817 110.678 114.554 -0.098 0.000 2.821 117 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 117 T C 2.040 176.708 174.700 -0.053 0.000 1.046 117 T CA 1.575 63.631 62.100 -0.074 0.000 1.139 117 T CB -0.983 67.851 68.868 -0.056 0.000 0.871 117 T HN 0.511 nan 8.240 nan 0.000 0.454 118 Q N 0.926 120.699 119.800 -0.045 0.000 2.170 118 Q HA 0.154 4.494 4.340 -0.001 0.000 0.203 118 Q C 2.337 178.321 176.000 -0.026 0.000 0.976 118 Q CA 1.619 57.404 55.803 -0.031 0.000 0.858 118 Q CB -1.078 27.643 28.738 -0.028 0.000 0.907 118 Q HN 0.825 nan 8.270 nan 0.000 0.433 119 I N -0.172 120.377 120.570 -0.035 0.000 2.252 119 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 119 I C 2.367 178.484 176.117 0.001 0.000 1.102 119 I CA 1.036 62.325 61.300 -0.018 0.000 1.385 119 I CB 0.026 38.007 38.000 -0.031 0.000 1.064 119 I HN 0.327 nan 8.210 nan 0.000 0.414 120 L N -0.016 121.189 121.223 -0.028 0.000 2.109 120 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 120 L C 2.780 179.649 176.870 -0.001 0.000 1.086 120 L CA 0.996 55.823 54.840 -0.022 0.000 0.760 120 L CB -0.717 41.303 42.059 -0.066 0.000 0.910 120 L HN 0.207 nan 8.230 nan 0.000 0.437 121 A N 0.277 123.092 122.820 -0.010 0.000 1.858 121 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 121 A C 2.170 179.760 177.584 0.009 0.000 1.190 121 A CA 1.870 53.905 52.037 -0.003 0.000 0.617 121 A CB -0.556 18.437 19.000 -0.011 0.000 0.827 121 A HN 0.362 nan 8.150 nan 0.000 0.443 122 E N 0.088 120.294 120.200 0.010 0.000 2.086 122 E HA -0.198 4.151 4.350 -0.001 0.000 0.200 122 E C 2.003 178.627 176.600 0.039 0.000 1.012 122 E CA 1.987 58.398 56.400 0.018 0.000 0.812 122 E CB -0.420 29.289 29.700 0.015 0.000 0.743 122 E HN 0.522 nan 8.360 nan 0.000 0.453 123 A N -0.142 122.720 122.820 0.069 0.000 1.930 123 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 123 A C 2.095 179.745 177.584 0.110 0.000 1.175 123 A CA 1.635 53.750 52.037 0.130 0.000 0.627 123 A CB -0.469 18.684 19.000 0.255 0.000 0.815 123 A HN 0.336 nan 8.150 nan 0.000 0.443 124 Q N -0.227 119.614 119.800 0.067 0.000 2.297 124 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 124 Q C 0.874 176.889 176.000 0.026 0.000 0.962 124 Q CA 0.945 56.775 55.803 0.046 0.000 0.879 124 Q CB 0.056 28.807 28.738 0.021 0.000 0.947 124 Q HN 0.571 nan 8.270 nan 0.000 0.462 125 N N -0.060 118.651 118.700 0.018 0.000 2.270 125 N HA 0.147 4.887 4.740 -0.001 0.000 0.198 125 N C -0.352 175.153 175.510 -0.009 0.000 1.117 125 N CA 0.131 53.181 53.050 0.000 0.000 0.845 125 N CB 0.524 39.009 38.487 -0.005 0.000 0.980 125 N HN 0.107 nan 8.380 nan 0.000 0.486 126 A N -0.377 122.445 122.820 0.005 0.000 2.313 126 A HA 0.528 4.847 4.320 -0.001 0.000 0.261 126 A C 1.388 178.949 177.584 -0.038 0.000 1.090 126 A CA 0.497 52.528 52.037 -0.010 0.000 0.807 126 A CB -0.076 18.932 19.000 0.013 0.000 1.055 126 A HN 0.323 nan 8.150 nan 0.000 0.492 127 G N -0.274 108.482 108.800 -0.072 0.000 2.162 127 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 127 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 127 G C 0.160 174.960 174.900 -0.166 0.000 0.976 127 G CA 0.811 45.843 45.100 -0.114 0.000 0.655 127 G HN 0.819 nan 8.290 nan 0.000 0.533 128 K N 0.434 120.741 120.400 -0.155 0.000 2.276 128 K HA 0.414 4.734 4.320 -0.001 0.000 0.285 128 K C 1.137 177.562 176.600 -0.292 0.000 1.062 128 K CA -0.559 55.617 56.287 -0.186 0.000 0.918 128 K CB 0.782 33.214 32.500 -0.113 0.000 1.055 128 K HN 0.010 nan 8.250 nan 0.000 0.477 129 K N 1.349 121.462 120.400 -0.478 0.000 2.323 129 K HA 0.067 4.387 4.320 -0.001 0.000 0.197 129 K C 0.845 177.137 176.600 -0.513 0.000 1.043 129 K CA 0.565 56.382 56.287 -0.785 0.000 0.997 129 K CB 0.302 31.607 32.500 -1.991 0.000 0.807 129 K HN 0.944 nan 8.250 nan 0.000 0.497 130 G N 1.649 110.283 108.800 -0.276 0.000 2.272 130 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.280 130 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.280 130 G C 0.207 175.177 174.900 0.116 0.000 1.067 130 G CA 0.367 45.429 45.100 -0.064 0.000 0.902 130 G HN 0.187 nan 8.290 nan 0.000 0.500 131 W N 0.281 121.578 121.300 -0.004 0.000 2.783 131 W HA 0.224 4.884 4.660 -0.000 0.000 0.287 131 W C 1.362 177.880 176.519 -0.003 0.000 1.085 131 W CA 1.067 58.409 57.345 -0.004 0.000 1.646 131 W CB -0.720 28.737 29.460 -0.006 0.000 1.135 131 W HN 0.584 nan 8.180 nan 0.000 0.548 132 N N 0.000 118.865 118.700 0.275 0.000 1.763 132 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 132 N CA 0.000 53.136 53.050 0.143 0.000 0.885 132 N CB 0.000 38.561 38.487 0.124 0.000 1.341 132 N HN 0.000 nan 8.380 nan 0.000 0.667