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 3nu1_1_B DATA FIRST_RESID 26 DATA SEQUENCE AERIVTIGGD VTEIAYALGA GDEIVARDST SQQPQAAQKL PDVGYMRTLN DATA SEQUENCE AEGILAMKPT MLLVSELAQP SLVLTQIASS GVNVVTVPGQ TTPESVAMKI DATA SEQUENCE NAVATALHQT EKGQKLIEDY QQRLAAVNKT PLPVKVLFVM SHGGLTPMAA DATA SEQUENCE GQNTAADAMI RAAGGSNAMQ GFSRYRPLSQ EGVIASAPDL LLITTDGVKA DATA SEQUENCE LGSSENIWKL PGMALTPAGK HKRLLVVDDM ALLGFGLETP QVLAQLREKM DATA SEQUENCE EQMQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.579 177.584 -0.008 0.000 1.274 26 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 26 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 27 E N 1.130 121.323 120.200 -0.011 0.000 2.413 27 E HA 0.189 4.507 4.350 -0.054 0.000 0.263 27 E C -0.105 176.482 176.600 -0.022 0.000 1.015 27 E CA 0.270 56.660 56.400 -0.017 0.000 0.916 27 E CB 0.811 30.498 29.700 -0.022 0.000 0.947 27 E HN 0.543 nan 8.360 nan 0.000 0.440 28 R N 2.652 123.139 120.500 -0.021 0.000 2.371 28 R HA 0.432 4.739 4.340 -0.054 0.000 0.312 28 R C -0.340 175.945 176.300 -0.025 0.000 0.980 28 R CA -0.370 55.717 56.100 -0.021 0.000 0.867 28 R CB 0.699 30.991 30.300 -0.013 0.000 1.163 28 R HN 0.356 nan 8.270 nan 0.000 0.492 29 I N 2.866 123.416 120.570 -0.034 0.000 2.377 29 I HA 0.317 4.455 4.170 -0.054 0.000 0.293 29 I C -0.161 175.941 176.117 -0.025 0.000 0.987 29 I CA -1.130 60.148 61.300 -0.037 0.000 1.185 29 I CB 2.051 40.017 38.000 -0.057 0.000 1.341 29 I HN 0.152 nan 8.210 nan 0.000 0.455 30 V N 4.775 124.679 119.914 -0.017 0.000 2.328 30 V HA 0.281 4.369 4.120 -0.054 0.000 0.278 30 V C 0.358 176.450 176.094 -0.003 0.000 1.021 30 V CA -0.528 61.770 62.300 -0.004 0.000 0.838 30 V CB 1.482 33.304 31.823 -0.002 0.000 0.999 30 V HN 0.861 nan 8.190 nan 0.000 0.447 31 T N 3.963 118.524 114.554 0.012 0.000 2.845 31 T HA 0.733 5.051 4.350 -0.054 0.000 0.288 31 T C -0.502 174.210 174.700 0.020 0.000 0.980 31 T CA -0.519 61.591 62.100 0.017 0.000 1.071 31 T CB 1.191 70.086 68.868 0.045 0.000 0.941 31 T HN 0.369 nan 8.240 nan 0.000 0.487 32 I N 2.495 123.068 120.570 0.005 0.000 2.476 32 I HA 0.595 4.733 4.170 -0.054 0.000 0.281 32 I C 0.380 176.491 176.117 -0.011 0.000 1.040 32 I CA -0.459 60.838 61.300 -0.006 0.000 1.094 32 I CB 1.182 39.167 38.000 -0.024 0.000 1.219 32 I HN 1.200 nan 8.210 nan 0.000 0.450 33 G N 3.535 112.334 108.800 -0.001 0.000 3.305 33 G HA2 -0.003 3.924 3.960 -0.054 0.000 0.649 33 G HA3 -0.003 3.924 3.960 -0.054 0.000 0.649 33 G C 0.534 175.449 174.900 0.026 0.000 1.255 33 G CA -0.445 44.658 45.100 0.005 0.000 1.137 33 G HN 0.873 nan 8.290 nan 0.000 0.535 34 G N 2.106 110.927 108.800 0.035 0.000 2.505 34 G HA2 -0.258 3.669 3.960 -0.054 0.000 0.220 34 G HA3 -0.258 3.669 3.960 -0.054 0.000 0.220 34 G C 1.612 176.532 174.900 0.032 0.000 1.145 34 G CA 2.166 47.287 45.100 0.035 0.000 0.761 34 G HN 1.147 nan 8.290 nan 0.000 0.571 35 D N 0.749 121.170 120.400 0.035 0.000 2.117 35 D HA -0.122 4.485 4.640 -0.054 0.000 0.197 35 D C 2.527 178.842 176.300 0.025 0.000 0.987 35 D CA 1.470 55.489 54.000 0.031 0.000 0.829 35 D CB -0.962 39.864 40.800 0.043 0.000 0.961 35 D HN 0.284 nan 8.370 nan 0.000 0.460 36 V N 1.082 121.010 119.914 0.023 0.000 2.295 36 V HA -0.225 3.862 4.120 -0.054 0.000 0.246 36 V C 2.756 178.881 176.094 0.051 0.000 1.049 36 V CA 2.235 64.548 62.300 0.021 0.000 1.024 36 V CB -1.089 30.739 31.823 0.010 0.000 0.648 36 V HN 0.294 nan 8.190 nan 0.000 0.447 37 T N -0.349 114.250 114.554 0.075 0.000 2.652 37 T HA -0.272 4.046 4.350 -0.054 0.000 0.267 37 T C 1.873 176.703 174.700 0.217 0.000 1.039 37 T CA 1.909 64.102 62.100 0.155 0.000 1.153 37 T CB -0.292 68.658 68.868 0.136 0.000 0.863 37 T HN 0.645 nan 8.240 nan 0.000 0.428 38 E N 0.604 120.868 120.200 0.107 0.000 2.058 38 E HA -0.141 4.177 4.350 -0.054 0.000 0.194 38 E C 2.203 178.867 176.600 0.108 0.000 0.997 38 E CA 1.128 57.576 56.400 0.080 0.000 0.801 38 E CB -0.237 29.478 29.700 0.026 0.000 0.746 38 E HN 0.506 nan 8.360 nan 0.000 0.450 39 I N 0.778 121.390 120.570 0.069 0.000 2.252 39 I HA -0.227 3.911 4.170 -0.054 0.000 0.245 39 I C 2.610 178.758 176.117 0.053 0.000 1.102 39 I CA 0.908 62.233 61.300 0.042 0.000 1.385 39 I CB -0.334 37.668 38.000 0.003 0.000 1.064 39 I HN 0.175 nan 8.210 nan 0.000 0.414 40 A N 0.128 122.984 122.820 0.060 0.000 1.902 40 A HA -0.243 4.045 4.320 -0.054 0.000 0.217 40 A C 2.158 179.743 177.584 0.003 0.000 1.181 40 A CA 1.503 53.546 52.037 0.011 0.000 0.623 40 A CB -0.976 18.015 19.000 -0.016 0.000 0.818 40 A HN 0.396 nan 8.150 nan 0.000 0.443 41 Y N -0.215 120.082 120.300 -0.005 0.000 2.242 41 Y HA -0.065 4.453 4.550 -0.054 0.000 0.291 41 Y C 2.810 178.711 175.900 0.002 0.000 1.137 41 Y CA 1.046 59.146 58.100 -0.000 0.000 1.181 41 Y CB -0.226 38.235 38.460 0.002 0.000 0.989 41 Y HN 0.337 nan 8.280 nan 0.000 0.527 42 A N -0.572 122.341 122.820 0.155 0.000 2.121 42 A HA -0.075 4.213 4.320 -0.054 0.000 0.218 42 A C 1.744 179.361 177.584 0.053 0.000 1.154 42 A CA 1.131 53.222 52.037 0.090 0.000 0.679 42 A CB -0.777 18.263 19.000 0.066 0.000 0.795 42 A HN 0.489 nan 8.150 nan 0.000 0.458 43 L N -1.249 119.994 121.223 0.034 0.000 2.700 43 L HA 0.296 4.604 4.340 -0.054 0.000 0.234 43 L C 1.296 178.163 176.870 -0.005 0.000 1.156 43 L CA 0.401 55.248 54.840 0.010 0.000 0.946 43 L CB 0.025 42.083 42.059 -0.002 0.000 1.216 43 L HN 0.493 nan 8.230 nan 0.000 0.493 44 G N 0.378 109.175 108.800 -0.006 0.000 2.171 44 G HA2 -0.264 3.664 3.960 -0.054 0.000 0.238 44 G HA3 -0.264 3.664 3.960 -0.054 0.000 0.238 44 G C 0.653 175.507 174.900 -0.076 0.000 1.039 44 G CA 0.295 45.381 45.100 -0.023 0.000 0.759 44 G HN 0.431 nan 8.290 nan 0.000 0.501 45 A N -0.485 122.244 122.820 -0.152 0.000 2.197 45 A HA 0.593 4.881 4.320 -0.054 0.000 0.210 45 A C 2.607 179.994 177.584 -0.328 0.000 1.180 45 A CA 1.450 53.367 52.037 -0.200 0.000 0.846 45 A CB -0.431 18.460 19.000 -0.182 0.000 0.884 45 A HN 1.667 nan 8.150 nan 0.000 0.487 46 G N 0.908 109.368 108.800 -0.567 0.000 2.597 46 G HA2 -0.372 3.556 3.960 -0.054 0.000 0.222 46 G HA3 -0.372 3.556 3.960 -0.054 0.000 0.222 46 G C 0.922 175.647 174.900 -0.290 0.000 1.135 46 G CA 1.519 46.144 45.100 -0.792 0.000 0.759 46 G HN 0.453 nan 8.290 nan 0.000 0.595 47 D N 0.341 120.651 120.400 -0.150 0.000 2.384 47 D HA 0.051 4.659 4.640 -0.054 0.000 0.222 47 D C 1.779 178.039 176.300 -0.067 0.000 0.976 47 D CA 0.802 54.761 54.000 -0.067 0.000 0.915 47 D CB 0.066 40.843 40.800 -0.039 0.000 0.896 47 D HN 0.436 nan 8.370 nan 0.000 0.523 48 E N -0.778 119.360 120.200 -0.103 0.000 2.630 48 E HA 0.254 4.572 4.350 -0.054 0.000 0.218 48 E C 0.062 176.613 176.600 -0.083 0.000 0.977 48 E CA -0.149 56.205 56.400 -0.076 0.000 1.038 48 E CB 0.958 30.617 29.700 -0.068 0.000 1.051 48 E HN 0.190 nan 8.360 nan 0.000 0.487 49 I N 2.219 122.719 120.570 -0.117 0.000 2.291 49 I HA 0.039 4.176 4.170 -0.054 0.000 0.292 49 I C 1.163 177.270 176.117 -0.017 0.000 1.064 49 I CA -0.328 60.922 61.300 -0.083 0.000 1.269 49 I CB 1.099 39.015 38.000 -0.140 0.000 1.418 49 I HN -0.031 nan 8.210 nan 0.000 0.485 50 V N 3.061 122.972 119.914 -0.005 0.000 3.506 50 V HA 0.522 4.610 4.120 -0.054 0.000 0.263 50 V C 0.751 176.859 176.094 0.024 0.000 1.203 50 V CA 0.507 62.812 62.300 0.010 0.000 1.133 50 V CB -0.499 31.325 31.823 0.002 0.000 0.802 50 V HN 0.746 nan 8.190 nan 0.000 0.459 51 A N 0.742 123.580 122.820 0.030 0.000 2.566 51 A HA 0.919 5.207 4.320 -0.054 0.000 0.290 51 A C -0.812 176.800 177.584 0.047 0.000 1.071 51 A CA -0.640 51.419 52.037 0.038 0.000 0.658 51 A CB 1.582 20.597 19.000 0.025 0.000 1.285 51 A HN 0.672 nan 8.150 nan 0.000 0.427 52 R N 0.135 120.665 120.500 0.049 0.000 2.781 52 R HA 0.702 5.010 4.340 -0.054 0.000 0.268 52 R C -1.146 175.180 176.300 0.043 0.000 1.047 52 R CA -0.260 55.871 56.100 0.051 0.000 0.925 52 R CB 0.205 30.550 30.300 0.074 0.000 1.246 52 R HN 0.775 nan 8.270 nan 0.000 0.456 53 D N -0.576 119.849 120.400 0.041 0.000 2.437 53 D HA 0.193 4.801 4.640 -0.054 0.000 0.259 53 D C -0.158 176.186 176.300 0.074 0.000 1.118 53 D CA -0.649 53.380 54.000 0.048 0.000 1.017 53 D CB 1.396 42.209 40.800 0.021 0.000 1.120 53 D HN 0.415 nan 8.370 nan 0.000 0.541 54 S N -0.797 114.975 115.700 0.120 0.000 2.442 54 S HA -0.146 4.291 4.470 -0.054 0.000 0.236 54 S C 1.786 176.463 174.600 0.128 0.000 1.007 54 S CA 1.609 59.888 58.200 0.132 0.000 0.965 54 S CB -0.494 62.814 63.200 0.181 0.000 0.773 54 S HN 0.785 nan 8.310 nan 0.000 0.504 55 T N -0.847 113.797 114.554 0.150 0.000 3.129 55 T HA 0.182 4.499 4.350 -0.054 0.000 0.251 55 T C 0.408 175.148 174.700 0.067 0.000 1.117 55 T CA -0.176 61.998 62.100 0.123 0.000 1.034 55 T CB -0.075 68.881 68.868 0.147 0.000 0.968 55 T HN 0.048 nan 8.240 nan 0.000 0.526 56 S N 2.507 118.239 115.700 0.053 0.000 2.543 56 S HA 0.329 4.766 4.470 -0.054 0.000 0.299 56 S C 0.440 175.045 174.600 0.009 0.000 1.125 56 S CA -0.749 57.470 58.200 0.031 0.000 1.098 56 S CB 0.930 64.156 63.200 0.044 0.000 1.063 56 S HN 0.337 nan 8.310 nan 0.000 0.493 57 Q N 1.082 120.876 119.800 -0.009 0.000 2.217 57 Q HA 0.258 4.566 4.340 -0.054 0.000 0.217 57 Q C -0.207 175.753 176.000 -0.067 0.000 0.844 57 Q CA 0.187 55.973 55.803 -0.029 0.000 0.957 57 Q CB 0.598 29.327 28.738 -0.015 0.000 1.127 57 Q HN 0.521 nan 8.270 nan 0.000 0.503 58 Q N 0.760 120.509 119.800 -0.086 0.000 2.356 58 Q HA 0.468 4.776 4.340 -0.054 0.000 0.270 58 Q C -2.342 173.511 176.000 -0.244 0.000 1.058 58 Q CA -1.804 53.919 55.803 -0.133 0.000 0.802 58 Q CB 2.490 31.183 28.738 -0.076 0.000 1.303 58 Q HN -0.012 nan 8.270 nan 0.000 0.444 59 P HA 0.185 nan 4.420 nan 0.000 0.323 59 P C 0.474 177.612 177.300 -0.269 0.000 1.309 59 P CA -0.238 62.683 63.100 -0.299 0.000 0.739 59 P CB 0.823 32.333 31.700 -0.316 0.000 1.454 60 Q N -0.665 119.029 119.800 -0.177 0.000 2.119 60 Q HA -0.106 4.202 4.340 -0.054 0.000 0.201 60 Q C 2.108 178.040 176.000 -0.112 0.000 0.972 60 Q CA 2.123 57.858 55.803 -0.113 0.000 0.847 60 Q CB -1.377 27.322 28.738 -0.065 0.000 0.903 60 Q HN 0.455 nan 8.270 nan 0.000 0.433 61 A N 0.659 123.394 122.820 -0.142 0.000 1.869 61 A HA -0.284 4.004 4.320 -0.054 0.000 0.218 61 A C 2.283 179.841 177.584 -0.044 0.000 1.203 61 A CA 2.248 54.252 52.037 -0.055 0.000 0.638 61 A CB -1.427 17.604 19.000 0.051 0.000 0.831 61 A HN 0.471 nan 8.150 nan 0.000 0.450 62 A N -0.903 121.800 122.820 -0.194 0.000 2.042 62 A HA -0.300 3.988 4.320 -0.054 0.000 0.222 62 A C 2.046 179.620 177.584 -0.016 0.000 1.167 62 A CA 1.989 53.987 52.037 -0.066 0.000 0.649 62 A CB -0.665 18.231 19.000 -0.174 0.000 0.809 62 A HN 0.755 nan 8.150 nan 0.000 0.457 63 Q N -0.769 119.007 119.800 -0.041 0.000 2.230 63 Q HA -0.083 4.225 4.340 -0.054 0.000 0.202 63 Q C 1.721 177.723 176.000 0.003 0.000 0.963 63 Q CA 1.304 57.097 55.803 -0.017 0.000 0.866 63 Q CB -0.123 28.599 28.738 -0.026 0.000 0.931 63 Q HN 0.672 nan 8.270 nan 0.000 0.452 64 K N 0.239 120.645 120.400 0.010 0.000 2.366 64 K HA 0.067 4.355 4.320 -0.054 0.000 0.198 64 K C 0.458 177.076 176.600 0.030 0.000 1.044 64 K CA 0.171 56.470 56.287 0.019 0.000 0.973 64 K CB 0.158 32.671 32.500 0.022 0.000 0.767 64 K HN 0.140 nan 8.250 nan 0.000 0.475 65 L N 2.187 123.436 121.223 0.042 0.000 2.436 65 L HA 0.160 4.467 4.340 -0.054 0.000 0.265 65 L C -2.096 174.796 176.870 0.037 0.000 1.168 65 L CA -2.247 52.623 54.840 0.049 0.000 0.815 65 L CB -0.176 41.928 42.059 0.076 0.000 1.109 65 L HN -0.189 nan 8.230 nan 0.000 0.462 66 P HA -0.042 nan 4.420 nan 0.000 0.267 66 P C -1.105 176.214 177.300 0.031 0.000 1.201 66 P CA 0.073 63.189 63.100 0.027 0.000 0.775 66 P CB 0.394 32.108 31.700 0.024 0.000 0.854 67 D N 1.292 121.710 120.400 0.029 0.000 2.414 67 D HA 0.109 4.717 4.640 -0.054 0.000 0.232 67 D C 0.850 177.170 176.300 0.034 0.000 1.070 67 D CA -0.633 53.388 54.000 0.035 0.000 0.839 67 D CB 0.839 41.660 40.800 0.036 0.000 1.079 67 D HN 0.070 nan 8.370 nan 0.000 0.521 68 V N 2.066 122.000 119.914 0.033 0.000 3.217 68 V HA 0.477 4.565 4.120 -0.054 0.000 0.264 68 V C 1.078 177.193 176.094 0.035 0.000 1.135 68 V CA 0.940 63.257 62.300 0.028 0.000 1.142 68 V CB -1.139 30.695 31.823 0.019 0.000 0.754 68 V HN 0.741 nan 8.190 nan 0.000 0.484 69 G N -1.001 107.830 108.800 0.052 0.000 2.353 69 G HA2 0.084 4.012 3.960 -0.054 0.000 0.424 69 G HA3 0.084 4.012 3.960 -0.054 0.000 0.424 69 G C -1.385 173.591 174.900 0.126 0.000 1.320 69 G CA -0.309 44.838 45.100 0.079 0.000 0.995 69 G HN 0.587 nan 8.290 nan 0.000 0.580 70 Y N 1.431 121.735 120.300 0.008 0.000 2.335 70 Y HA 0.511 5.028 4.550 -0.055 0.000 0.331 70 Y C 2.043 177.948 175.900 0.010 0.000 1.094 70 Y CA 0.243 58.349 58.100 0.009 0.000 1.253 70 Y CB 1.220 39.685 38.460 0.009 0.000 1.203 70 Y HN 0.787 nan 8.280 nan 0.000 0.508 71 M N 4.726 124.019 119.600 -0.513 0.000 2.192 71 M HA -0.271 4.177 4.480 -0.054 0.000 0.256 71 M C 0.917 176.901 176.300 -0.527 0.000 1.076 71 M CA 2.077 57.098 55.300 -0.465 0.000 1.075 71 M CB 0.026 32.406 32.600 -0.368 0.000 1.368 71 M HN 0.813 nan 8.290 nan 0.000 0.406 72 R N -0.803 119.137 120.500 -0.935 0.000 2.312 72 R HA 0.078 4.385 4.340 -0.054 0.000 0.205 72 R C 0.537 176.755 176.300 -0.136 0.000 0.904 72 R CA 1.011 56.854 56.100 -0.428 0.000 1.052 72 R CB 0.354 30.468 30.300 -0.309 0.000 1.014 72 R HN 0.465 nan 8.270 nan 0.000 0.503 73 T N -2.025 112.485 114.554 -0.074 0.000 3.741 73 T HA 0.358 4.676 4.350 -0.054 0.000 0.242 73 T C 0.219 174.934 174.700 0.026 0.000 1.042 73 T CA -0.514 61.613 62.100 0.045 0.000 1.278 73 T CB -0.078 68.878 68.868 0.148 0.000 0.994 73 T HN -0.104 nan 8.240 nan 0.000 0.594 74 L N 2.001 123.210 121.223 -0.022 0.000 2.461 74 L HA 0.441 4.748 4.340 -0.054 0.000 0.259 74 L C 0.623 177.496 176.870 0.004 0.000 1.248 74 L CA -0.576 54.257 54.840 -0.012 0.000 0.823 74 L CB 0.199 42.239 42.059 -0.032 0.000 1.111 74 L HN 0.673 nan 8.230 nan 0.000 0.516 75 N N -0.199 118.505 118.700 0.005 0.000 2.324 75 N HA 0.246 4.954 4.740 -0.054 0.000 0.285 75 N C -0.142 175.369 175.510 0.002 0.000 1.076 75 N CA -0.078 52.976 53.050 0.006 0.000 0.864 75 N CB 1.785 40.279 38.487 0.012 0.000 1.632 75 N HN 0.585 nan 8.380 nan 0.000 0.478 76 A N 1.920 124.740 122.820 0.000 0.000 1.892 76 A HA -0.273 4.015 4.320 -0.054 0.000 0.218 76 A C 1.866 179.451 177.584 0.001 0.000 1.188 76 A CA 2.303 54.339 52.037 -0.001 0.000 0.631 76 A CB -0.852 18.147 19.000 -0.002 0.000 0.822 76 A HN 0.895 nan 8.150 nan 0.000 0.447 77 E N 0.008 120.210 120.200 0.003 0.000 2.049 77 E HA -0.112 4.206 4.350 -0.054 0.000 0.198 77 E C 1.994 178.597 176.600 0.005 0.000 1.007 77 E CA 2.032 58.434 56.400 0.004 0.000 0.809 77 E CB -1.015 28.688 29.700 0.005 0.000 0.749 77 E HN 0.394 nan 8.360 nan 0.000 0.450 78 G N 0.307 109.112 108.800 0.007 0.000 2.450 78 G HA2 -0.208 3.720 3.960 -0.054 0.000 0.220 78 G HA3 -0.208 3.720 3.960 -0.054 0.000 0.220 78 G C 1.727 176.632 174.900 0.008 0.000 1.130 78 G CA 1.033 46.139 45.100 0.010 0.000 0.760 78 G HN 0.346 nan 8.290 nan 0.000 0.557 79 I N 0.069 120.642 120.570 0.005 0.000 2.235 79 I HA -0.025 4.113 4.170 -0.054 0.000 0.241 79 I C 2.630 178.748 176.117 0.001 0.000 1.085 79 I CA 0.484 61.785 61.300 0.003 0.000 1.378 79 I CB -0.210 37.789 38.000 -0.002 0.000 1.076 79 I HN 0.094 nan 8.210 nan 0.000 0.415 80 L N 0.816 122.039 121.223 0.000 0.000 2.127 80 L HA -0.214 4.094 4.340 -0.054 0.000 0.211 80 L C 2.813 179.684 176.870 0.001 0.000 1.089 80 L CA 1.177 56.016 54.840 -0.001 0.000 0.757 80 L CB -0.812 41.246 42.059 -0.001 0.000 0.899 80 L HN 0.253 nan 8.230 nan 0.000 0.434 81 A N -0.327 122.495 122.820 0.003 0.000 2.032 81 A HA -0.212 4.076 4.320 -0.054 0.000 0.221 81 A C 2.125 179.712 177.584 0.004 0.000 1.165 81 A CA 1.545 53.584 52.037 0.004 0.000 0.645 81 A CB -0.348 18.655 19.000 0.005 0.000 0.807 81 A HN 0.337 nan 8.150 nan 0.000 0.453 82 M N -0.590 119.012 119.600 0.004 0.000 2.618 82 M HA 0.074 4.522 4.480 -0.054 0.000 0.240 82 M C 0.051 176.351 176.300 0.001 0.000 1.123 82 M CA 0.277 55.579 55.300 0.004 0.000 1.060 82 M CB -1.105 31.498 32.600 0.005 0.000 1.535 82 M HN 0.362 nan 8.290 nan 0.000 0.507 83 K N 1.150 121.550 120.400 -0.000 0.000 3.777 83 K HA -0.160 4.128 4.320 -0.054 0.000 0.276 83 K C -2.409 174.189 176.600 -0.004 0.000 0.877 83 K CA 0.030 56.316 56.287 -0.002 0.000 0.724 83 K CB -1.468 31.032 32.500 -0.001 0.000 1.589 83 K HN 0.306 nan 8.250 nan 0.000 0.444 84 P HA 0.040 nan 4.420 nan 0.000 0.281 84 P C 0.736 178.030 177.300 -0.011 0.000 1.249 84 P CA -0.272 62.822 63.100 -0.009 0.000 0.810 84 P CB 1.337 33.031 31.700 -0.010 0.000 1.008 85 T N -0.947 113.599 114.554 -0.014 0.000 2.925 85 T HA 0.153 4.471 4.350 -0.054 0.000 0.245 85 T C 0.991 175.679 174.700 -0.020 0.000 1.025 85 T CA 0.368 62.459 62.100 -0.015 0.000 1.149 85 T CB -0.166 68.694 68.868 -0.014 0.000 0.866 85 T HN 0.417 nan 8.240 nan 0.000 0.437 86 M N 1.524 121.108 119.600 -0.026 0.000 2.364 86 M HA 0.657 5.104 4.480 -0.054 0.000 0.334 86 M C -1.941 174.341 176.300 -0.030 0.000 1.107 86 M CA -1.399 53.881 55.300 -0.033 0.000 0.988 86 M CB 2.027 34.599 32.600 -0.046 0.000 1.673 86 M HN 0.240 nan 8.290 nan 0.000 0.441 87 L N 6.583 127.789 121.223 -0.029 0.000 2.316 87 L HA 0.525 4.833 4.340 -0.054 0.000 0.280 87 L C -1.874 174.978 176.870 -0.029 0.000 1.006 87 L CA -0.207 54.618 54.840 -0.025 0.000 0.836 87 L CB 1.241 43.288 42.059 -0.021 0.000 1.221 87 L HN 0.767 nan 8.230 nan 0.000 0.418 88 L N 6.496 127.702 121.223 -0.028 0.000 2.261 88 L HA 0.526 4.834 4.340 -0.054 0.000 0.289 88 L C -0.654 176.202 176.870 -0.023 0.000 1.059 88 L CA -0.664 54.159 54.840 -0.029 0.000 0.816 88 L CB 1.146 43.187 42.059 -0.029 0.000 1.191 88 L HN 0.410 nan 8.230 nan 0.000 0.431 89 V N 0.982 120.880 119.914 -0.026 0.000 2.555 89 V HA 0.416 4.504 4.120 -0.054 0.000 0.302 89 V C 0.317 176.393 176.094 -0.029 0.000 1.038 89 V CA -0.785 61.498 62.300 -0.028 0.000 0.887 89 V CB 1.533 33.337 31.823 -0.032 0.000 0.991 89 V HN 0.731 nan 8.190 nan 0.000 0.434 90 S N 1.536 117.218 115.700 -0.030 0.000 2.579 90 S HA 0.063 4.500 4.470 -0.054 0.000 0.275 90 S C 1.059 175.637 174.600 -0.037 0.000 1.345 90 S CA 0.385 58.567 58.200 -0.030 0.000 1.031 90 S CB 0.902 64.086 63.200 -0.027 0.000 0.892 90 S HN 1.019 nan 8.310 nan 0.000 0.529 91 E N 2.376 122.555 120.200 -0.035 0.000 2.427 91 E HA -0.003 4.315 4.350 -0.054 0.000 0.196 91 E C 1.231 177.808 176.600 -0.038 0.000 1.028 91 E CA 0.509 56.888 56.400 -0.036 0.000 0.864 91 E CB -0.160 29.519 29.700 -0.035 0.000 0.813 91 E HN 0.807 nan 8.360 nan 0.000 0.514 92 L N 0.857 122.055 121.223 -0.041 0.000 2.552 92 L HA 0.160 4.468 4.340 -0.054 0.000 0.227 92 L C 1.175 178.003 176.870 -0.069 0.000 1.146 92 L CA -0.192 54.622 54.840 -0.044 0.000 0.858 92 L CB -0.421 41.618 42.059 -0.033 0.000 0.969 92 L HN 0.071 nan 8.230 nan 0.000 0.451 93 A N 0.777 123.552 122.820 -0.075 0.000 2.520 93 A HA 0.292 4.580 4.320 -0.054 0.000 0.235 93 A C 0.079 177.616 177.584 -0.077 0.000 1.065 93 A CA 0.582 52.562 52.037 -0.095 0.000 0.764 93 A CB 0.290 19.245 19.000 -0.075 0.000 1.002 93 A HN 0.426 nan 8.150 nan 0.000 0.502 94 Q N 0.974 120.720 119.800 -0.090 0.000 2.522 94 Q HA 0.425 4.732 4.340 -0.054 0.000 0.285 94 Q C -2.893 173.078 176.000 -0.049 0.000 0.982 94 Q CA -1.805 53.963 55.803 -0.057 0.000 0.805 94 Q CB 3.019 31.730 28.738 -0.045 0.000 1.457 94 Q HN 0.604 nan 8.270 nan 0.000 0.394 95 P HA 0.119 nan 4.420 nan 0.000 0.279 95 P C -0.154 177.134 177.300 -0.019 0.000 1.252 95 P CA -0.129 62.960 63.100 -0.018 0.000 0.811 95 P CB 1.181 32.876 31.700 -0.007 0.000 1.035 96 S N 1.337 117.027 115.700 -0.017 0.000 2.368 96 S HA -0.116 4.321 4.470 -0.054 0.000 0.225 96 S C 1.947 176.538 174.600 -0.014 0.000 1.030 96 S CA 1.202 59.392 58.200 -0.017 0.000 0.999 96 S CB -0.906 62.286 63.200 -0.014 0.000 0.844 96 S HN 0.450 nan 8.310 nan 0.000 0.459 97 L N 1.208 122.425 121.223 -0.010 0.000 2.265 97 L HA -0.049 4.259 4.340 -0.054 0.000 0.215 97 L C 2.277 179.142 176.870 -0.009 0.000 1.117 97 L CA 0.583 55.418 54.840 -0.008 0.000 0.782 97 L CB -0.807 41.248 42.059 -0.005 0.000 0.914 97 L HN 0.209 nan 8.230 nan 0.000 0.441 98 V N 0.538 120.446 119.914 -0.011 0.000 2.343 98 V HA -0.275 3.812 4.120 -0.054 0.000 0.247 98 V C 2.416 178.502 176.094 -0.013 0.000 1.051 98 V CA 1.627 63.920 62.300 -0.011 0.000 1.036 98 V CB -0.273 31.543 31.823 -0.012 0.000 0.654 98 V HN 0.380 nan 8.190 nan 0.000 0.451 99 L N -0.737 120.477 121.223 -0.016 0.000 2.131 99 L HA -0.148 4.159 4.340 -0.054 0.000 0.210 99 L C 2.539 179.401 176.870 -0.014 0.000 1.092 99 L CA 1.700 56.529 54.840 -0.017 0.000 0.759 99 L CB -1.187 40.860 42.059 -0.020 0.000 0.903 99 L HN 0.326 nan 8.230 nan 0.000 0.435 100 T N -0.570 113.977 114.554 -0.012 0.000 2.674 100 T HA -0.222 4.096 4.350 -0.054 0.000 0.265 100 T C 1.933 176.628 174.700 -0.009 0.000 1.039 100 T CA 1.438 63.532 62.100 -0.010 0.000 1.150 100 T CB -0.216 68.647 68.868 -0.008 0.000 0.864 100 T HN 0.387 nan 8.240 nan 0.000 0.427 101 Q N 0.319 120.114 119.800 -0.008 0.000 2.077 101 Q HA -0.072 4.236 4.340 -0.054 0.000 0.206 101 Q C 2.387 178.383 176.000 -0.007 0.000 0.989 101 Q CA 1.430 57.229 55.803 -0.006 0.000 0.853 101 Q CB -0.459 28.276 28.738 -0.005 0.000 0.907 101 Q HN 0.523 nan 8.270 nan 0.000 0.418 102 I N 0.506 121.071 120.570 -0.008 0.000 2.454 102 I HA -0.257 3.881 4.170 -0.054 0.000 0.254 102 I C 2.340 178.451 176.117 -0.010 0.000 1.156 102 I CA 0.734 62.029 61.300 -0.009 0.000 1.433 102 I CB -0.379 37.615 38.000 -0.011 0.000 1.082 102 I HN 0.181 nan 8.210 nan 0.000 0.432 103 A N 0.249 123.063 122.820 -0.010 0.000 1.872 103 A HA -0.157 4.130 4.320 -0.054 0.000 0.214 103 A C 2.504 180.083 177.584 -0.008 0.000 1.187 103 A CA 1.878 53.909 52.037 -0.010 0.000 0.614 103 A CB -0.720 18.273 19.000 -0.011 0.000 0.826 103 A HN 0.336 nan 8.150 nan 0.000 0.442 104 S N 0.640 116.336 115.700 -0.007 0.000 2.365 104 S HA -0.201 4.237 4.470 -0.054 0.000 0.225 104 S C 2.241 176.838 174.600 -0.005 0.000 1.039 104 S CA 1.892 60.089 58.200 -0.005 0.000 1.033 104 S CB -0.537 62.660 63.200 -0.005 0.000 0.887 104 S HN 0.910 nan 8.310 nan 0.000 0.447 105 S N 0.674 116.371 115.700 -0.005 0.000 2.537 105 S HA 0.177 4.614 4.470 -0.054 0.000 0.240 105 S C 1.331 175.929 174.600 -0.005 0.000 0.981 105 S CA 0.946 59.144 58.200 -0.004 0.000 0.948 105 S CB -0.454 62.743 63.200 -0.004 0.000 0.759 105 S HN 1.004 nan 8.310 nan 0.000 0.531 106 G N -0.088 108.708 108.800 -0.006 0.000 2.167 106 G HA2 -0.130 3.798 3.960 -0.054 0.000 0.194 106 G HA3 -0.130 3.798 3.960 -0.054 0.000 0.194 106 G C -0.090 174.806 174.900 -0.007 0.000 1.027 106 G CA -0.039 45.057 45.100 -0.006 0.000 0.717 106 G HN 1.609 nan 8.290 nan 0.000 0.501 107 V N -1.314 118.594 119.914 -0.009 0.000 2.547 107 V HA 0.833 4.921 4.120 -0.054 0.000 0.299 107 V C 0.292 176.377 176.094 -0.015 0.000 1.040 107 V CA -1.060 61.233 62.300 -0.012 0.000 0.913 107 V CB 1.914 33.730 31.823 -0.012 0.000 0.992 107 V HN 0.379 nan 8.190 nan 0.000 0.449 108 N N 4.436 123.125 118.700 -0.018 0.000 2.406 108 N HA 0.166 4.874 4.740 -0.054 0.000 0.269 108 N C -0.667 174.827 175.510 -0.027 0.000 1.210 108 N CA 0.078 53.114 53.050 -0.023 0.000 0.966 108 N CB 0.285 38.755 38.487 -0.028 0.000 1.293 108 N HN 0.645 nan 8.380 nan 0.000 0.491 109 V N 4.604 124.503 119.914 -0.024 0.000 2.334 109 V HA 0.221 4.309 4.120 -0.054 0.000 0.267 109 V C 0.050 176.126 176.094 -0.029 0.000 1.040 109 V CA -0.738 61.547 62.300 -0.026 0.000 0.866 109 V CB 0.897 32.708 31.823 -0.021 0.000 1.019 109 V HN 0.305 nan 8.190 nan 0.000 0.468 110 V N 4.713 124.607 119.914 -0.035 0.000 2.394 110 V HA 0.461 4.548 4.120 -0.054 0.000 0.282 110 V C 0.548 176.622 176.094 -0.034 0.000 1.031 110 V CA -0.414 61.864 62.300 -0.038 0.000 0.881 110 V CB 1.941 33.734 31.823 -0.049 0.000 0.982 110 V HN 0.941 nan 8.190 nan 0.000 0.451 111 T N 2.545 117.080 114.554 -0.032 0.000 2.767 111 T HA 0.688 5.005 4.350 -0.054 0.000 0.284 111 T C -0.538 174.143 174.700 -0.032 0.000 0.973 111 T CA -0.609 61.473 62.100 -0.030 0.000 0.996 111 T CB 1.372 70.224 68.868 -0.028 0.000 0.927 111 T HN 0.282 nan 8.240 nan 0.000 0.456 112 V N 5.794 125.689 119.914 -0.031 0.000 2.481 112 V HA 0.404 4.492 4.120 -0.054 0.000 0.286 112 V C -2.114 173.960 176.094 -0.034 0.000 1.042 112 V CA -2.226 60.054 62.300 -0.032 0.000 0.928 112 V CB 1.044 32.849 31.823 -0.029 0.000 0.986 112 V HN 0.800 nan 8.190 nan 0.000 0.462 113 P HA 0.204 nan 4.420 nan 0.000 0.269 113 P C 0.494 177.766 177.300 -0.046 0.000 1.209 113 P CA 0.185 63.260 63.100 -0.042 0.000 0.776 113 P CB 0.620 32.293 31.700 -0.044 0.000 0.876 114 G N 1.250 110.019 108.800 -0.053 0.000 4.432 114 G HA2 0.118 4.046 3.960 -0.054 0.000 0.294 114 G HA3 0.118 4.046 3.960 -0.054 0.000 0.294 114 G C -0.238 174.602 174.900 -0.100 0.000 1.141 114 G CA -0.085 44.979 45.100 -0.060 0.000 0.895 114 G HN 0.345 nan 8.290 nan 0.000 0.548 115 Q N 1.045 120.770 119.800 -0.125 0.000 2.332 115 Q HA 0.355 4.662 4.340 -0.054 0.000 0.263 115 Q C 0.775 176.563 176.000 -0.353 0.000 0.979 115 Q CA 0.249 55.942 55.803 -0.183 0.000 0.885 115 Q CB 1.025 29.675 28.738 -0.147 0.000 1.218 115 Q HN 0.237 nan 8.270 nan 0.000 0.405 116 T N -0.871 113.398 114.554 -0.475 0.000 3.766 116 T HA 0.387 4.705 4.350 -0.054 0.000 0.327 116 T C -0.168 173.851 174.700 -1.135 0.000 1.595 116 T CA -0.633 60.828 62.100 -1.066 0.000 1.204 116 T CB -0.680 67.814 68.868 -0.624 0.000 1.245 116 T HN 0.582 nan 8.240 nan 0.000 0.875 117 T N -1.171 112.843 114.554 -0.900 0.000 2.916 117 T HA 0.544 4.862 4.350 -0.054 0.000 0.305 117 T C -2.592 172.138 174.700 0.049 0.000 1.119 117 T CA -1.954 59.958 62.100 -0.314 0.000 1.008 117 T CB 2.156 70.946 68.868 -0.130 0.000 1.129 117 T HN -0.135 nan 8.240 nan 0.000 0.480 118 P HA -0.027 nan 4.420 nan 0.000 0.218 118 P C 1.041 178.534 177.300 0.322 0.000 1.148 118 P CA 0.997 64.346 63.100 0.415 0.000 0.822 118 P CB 0.166 32.028 31.700 0.269 0.000 0.784 119 E N -0.698 119.608 120.200 0.177 0.000 2.047 119 E HA -0.129 4.189 4.350 -0.054 0.000 0.191 119 E C 2.156 178.801 176.600 0.075 0.000 0.987 119 E CA 1.272 57.752 56.400 0.133 0.000 0.799 119 E CB -1.243 28.498 29.700 0.068 0.000 0.752 119 E HN 0.080 nan 8.360 nan 0.000 0.449 120 S N -0.026 115.685 115.700 0.018 0.000 2.441 120 S HA -0.179 4.258 4.470 -0.054 0.000 0.242 120 S C 1.856 176.430 174.600 -0.044 0.000 1.018 120 S CA 1.113 59.291 58.200 -0.035 0.000 0.988 120 S CB -0.265 62.872 63.200 -0.104 0.000 0.778 120 S HN 0.111 nan 8.310 nan 0.000 0.498 121 V N 1.526 121.418 119.914 -0.036 0.000 2.759 121 V HA -0.058 4.030 4.120 -0.054 0.000 0.256 121 V C 2.760 178.682 176.094 -0.287 0.000 1.080 121 V CA 1.420 63.601 62.300 -0.198 0.000 1.101 121 V CB -1.304 30.278 31.823 -0.402 0.000 0.698 121 V HN 0.623 nan 8.190 nan 0.000 0.477 122 A N -0.364 122.354 122.820 -0.169 0.000 1.898 122 A HA -0.145 4.143 4.320 -0.054 0.000 0.216 122 A C 2.206 179.749 177.584 -0.069 0.000 1.181 122 A CA 1.689 53.666 52.037 -0.100 0.000 0.620 122 A CB -0.404 18.602 19.000 0.009 0.000 0.819 122 A HN 0.469 nan 8.150 nan 0.000 0.442 123 M N -0.761 118.807 119.600 -0.053 0.000 2.460 123 M HA -0.106 4.341 4.480 -0.054 0.000 0.263 123 M C 1.850 178.119 176.300 -0.051 0.000 1.071 123 M CA 1.169 56.444 55.300 -0.042 0.000 1.096 123 M CB -0.218 32.361 32.600 -0.035 0.000 1.408 123 M HN 0.367 nan 8.290 nan 0.000 0.463 124 K N 0.642 121.001 120.400 -0.069 0.000 2.044 124 K HA 0.026 4.314 4.320 -0.054 0.000 0.204 124 K C 1.787 178.349 176.600 -0.062 0.000 1.049 124 K CA 1.034 57.283 56.287 -0.063 0.000 0.945 124 K CB -0.041 32.418 32.500 -0.068 0.000 0.724 124 K HN 0.276 nan 8.250 nan 0.000 0.440 125 I N 2.141 122.662 120.570 -0.082 0.000 2.208 125 I HA -0.329 3.809 4.170 -0.054 0.000 0.245 125 I C 2.332 178.425 176.117 -0.040 0.000 1.097 125 I CA 1.574 62.836 61.300 -0.064 0.000 1.363 125 I CB -0.655 37.299 38.000 -0.077 0.000 1.051 125 I HN 0.280 nan 8.210 nan 0.000 0.413 126 N N 1.842 120.520 118.700 -0.036 0.000 2.069 126 N HA -0.207 4.501 4.740 -0.054 0.000 0.191 126 N C 1.870 177.365 175.510 -0.025 0.000 1.031 126 N CA 1.930 54.966 53.050 -0.023 0.000 0.852 126 N CB -0.287 38.189 38.487 -0.017 0.000 1.018 126 N HN 0.289 nan 8.380 nan 0.000 0.423 127 A N 0.327 123.128 122.820 -0.031 0.000 1.892 127 A HA -0.118 4.170 4.320 -0.054 0.000 0.218 127 A C 2.480 180.040 177.584 -0.039 0.000 1.188 127 A CA 2.137 54.153 52.037 -0.034 0.000 0.631 127 A CB -1.122 17.857 19.000 -0.035 0.000 0.822 127 A HN 0.239 nan 8.150 nan 0.000 0.447 128 V N -0.290 119.601 119.914 -0.038 0.000 2.307 128 V HA -0.184 3.904 4.120 -0.054 0.000 0.245 128 V C 3.059 179.128 176.094 -0.042 0.000 1.045 128 V CA 1.805 64.080 62.300 -0.041 0.000 1.024 128 V CB -1.442 30.361 31.823 -0.032 0.000 0.651 128 V HN 0.627 nan 8.190 nan 0.000 0.449 129 A N 0.026 122.829 122.820 -0.029 0.000 1.917 129 A HA -0.291 3.997 4.320 -0.054 0.000 0.219 129 A C 2.398 179.971 177.584 -0.017 0.000 1.182 129 A CA 2.818 54.845 52.037 -0.017 0.000 0.633 129 A CB -1.143 17.854 19.000 -0.006 0.000 0.819 129 A HN 0.512 nan 8.150 nan 0.000 0.448 130 T N 0.083 114.623 114.554 -0.023 0.000 2.674 130 T HA -0.039 4.278 4.350 -0.054 0.000 0.265 130 T C 2.231 176.877 174.700 -0.090 0.000 1.039 130 T CA 1.817 63.904 62.100 -0.021 0.000 1.150 130 T CB -0.491 68.366 68.868 -0.019 0.000 0.864 130 T HN 0.636 nan 8.240 nan 0.000 0.427 131 A N 1.043 123.791 122.820 -0.119 0.000 1.930 131 A HA 0.078 4.366 4.320 -0.054 0.000 0.217 131 A C 2.162 179.578 177.584 -0.280 0.000 1.175 131 A CA 1.060 52.978 52.037 -0.199 0.000 0.627 131 A CB -0.723 18.200 19.000 -0.128 0.000 0.815 131 A HN 0.507 nan 8.150 nan 0.000 0.443 132 L N -1.829 119.298 121.223 -0.160 0.000 2.552 132 L HA -0.012 4.295 4.340 -0.054 0.000 0.227 132 L C 0.313 177.161 176.870 -0.036 0.000 1.146 132 L CA 0.179 54.952 54.840 -0.111 0.000 0.858 132 L CB -0.535 41.492 42.059 -0.053 0.000 0.969 132 L HN 0.526 nan 8.230 nan 0.000 0.451 133 H N 0.313 119.373 119.070 -0.016 0.000 2.839 133 H HA -0.145 4.379 4.556 -0.054 0.000 0.298 133 H C 0.251 175.572 175.328 -0.012 0.000 1.224 133 H CA 0.440 56.480 56.048 -0.013 0.000 1.144 133 H CB -1.395 28.359 29.762 -0.013 0.000 1.372 133 H HN 0.435 nan 8.280 nan 0.000 0.408 134 Q N -0.601 119.250 119.800 0.085 0.000 2.333 134 Q HA 0.201 4.509 4.340 -0.054 0.000 0.365 134 Q C 1.371 177.391 176.000 0.033 0.000 0.882 134 Q CA 0.131 55.964 55.803 0.049 0.000 1.124 134 Q CB 0.505 29.260 28.738 0.027 0.000 1.345 134 Q HN 0.298 nan 8.270 nan 0.000 0.409 135 T N 0.242 114.820 114.554 0.041 0.000 2.737 135 T HA -0.184 4.133 4.350 -0.054 0.000 0.269 135 T C 1.537 176.249 174.700 0.021 0.000 1.040 135 T CA 1.503 63.620 62.100 0.028 0.000 1.142 135 T CB 0.295 69.181 68.868 0.031 0.000 0.861 135 T HN 0.409 nan 8.240 nan 0.000 0.456 136 E N 1.105 121.317 120.200 0.021 0.000 2.012 136 E HA -0.150 4.168 4.350 -0.054 0.000 0.197 136 E C 2.397 179.007 176.600 0.018 0.000 1.007 136 E CA 1.150 57.560 56.400 0.017 0.000 0.816 136 E CB -0.135 29.574 29.700 0.015 0.000 0.762 136 E HN 0.474 nan 8.360 nan 0.000 0.451 137 K N 0.027 120.437 120.400 0.018 0.000 2.152 137 K HA -0.134 4.154 4.320 -0.054 0.000 0.206 137 K C 2.208 178.819 176.600 0.018 0.000 1.048 137 K CA 1.093 57.391 56.287 0.018 0.000 0.933 137 K CB -0.322 32.188 32.500 0.017 0.000 0.721 137 K HN 0.178 nan 8.250 nan 0.000 0.447 138 G N 1.186 109.995 108.800 0.015 0.000 2.422 138 G HA2 -0.300 3.628 3.960 -0.054 0.000 0.218 138 G HA3 -0.300 3.628 3.960 -0.054 0.000 0.218 138 G C 1.418 176.326 174.900 0.014 0.000 1.146 138 G CA 0.537 45.643 45.100 0.011 0.000 0.769 138 G HN 0.331 nan 8.290 nan 0.000 0.547 139 Q N 0.061 119.871 119.800 0.018 0.000 2.083 139 Q HA -0.003 4.304 4.340 -0.054 0.000 0.198 139 Q C 2.481 178.498 176.000 0.029 0.000 0.969 139 Q CA 1.045 56.861 55.803 0.021 0.000 0.838 139 Q CB -0.058 28.692 28.738 0.019 0.000 0.900 139 Q HN 0.415 nan 8.270 nan 0.000 0.436 140 K N 0.189 120.605 120.400 0.027 0.000 2.032 140 K HA -0.193 4.095 4.320 -0.054 0.000 0.209 140 K C 2.106 178.732 176.600 0.042 0.000 1.048 140 K CA 1.247 57.553 56.287 0.031 0.000 0.927 140 K CB -0.279 32.237 32.500 0.026 0.000 0.712 140 K HN 0.170 nan 8.250 nan 0.000 0.441 141 L N 1.726 122.973 121.223 0.040 0.000 2.042 141 L HA -0.170 4.137 4.340 -0.054 0.000 0.210 141 L C 2.011 178.928 176.870 0.079 0.000 1.076 141 L CA 1.527 56.398 54.840 0.052 0.000 0.749 141 L CB -0.226 41.853 42.059 0.033 0.000 0.893 141 L HN 0.171 nan 8.230 nan 0.000 0.432 142 I N -0.832 119.776 120.570 0.063 0.000 2.163 142 I HA -0.286 3.851 4.170 -0.054 0.000 0.240 142 I C 2.332 178.528 176.117 0.131 0.000 1.081 142 I CA 1.469 62.823 61.300 0.090 0.000 1.353 142 I CB -0.362 37.668 38.000 0.050 0.000 1.054 142 I HN 0.312 nan 8.210 nan 0.000 0.407 143 E N 0.394 120.644 120.200 0.084 0.000 2.204 143 E HA -0.264 4.054 4.350 -0.054 0.000 0.195 143 E C 1.706 178.347 176.600 0.069 0.000 0.990 143 E CA 1.146 57.587 56.400 0.069 0.000 0.821 143 E CB -0.082 29.644 29.700 0.044 0.000 0.750 143 E HN 0.401 nan 8.360 nan 0.000 0.477 144 D N -0.125 120.323 120.400 0.080 0.000 2.117 144 D HA -0.171 4.436 4.640 -0.054 0.000 0.198 144 D C 1.721 178.073 176.300 0.087 0.000 0.982 144 D CA 0.842 54.883 54.000 0.069 0.000 0.828 144 D CB -0.037 40.804 40.800 0.069 0.000 0.967 144 D HN 0.194 nan 8.370 nan 0.000 0.464 145 Y N 1.527 121.834 120.300 0.011 0.000 2.114 145 Y HA -0.193 4.324 4.550 -0.054 0.000 0.284 145 Y C 2.478 178.385 175.900 0.012 0.000 1.143 145 Y CA 1.868 59.975 58.100 0.012 0.000 1.135 145 Y CB -0.321 38.150 38.460 0.018 0.000 0.980 145 Y HN -0.064 nan 8.280 nan 0.000 0.499 146 Q N 0.450 120.314 119.800 0.108 0.000 2.077 146 Q HA -0.337 3.971 4.340 -0.054 0.000 0.206 146 Q C 2.276 178.233 176.000 -0.071 0.000 0.989 146 Q CA 2.279 58.092 55.803 0.017 0.000 0.853 146 Q CB -0.748 28.038 28.738 0.080 0.000 0.907 146 Q HN 0.721 nan 8.270 nan 0.000 0.418 147 Q N 0.923 120.699 119.800 -0.040 0.000 2.061 147 Q HA -0.212 4.095 4.340 -0.054 0.000 0.204 147 Q C 2.192 178.140 176.000 -0.086 0.000 0.984 147 Q CA 1.542 57.318 55.803 -0.045 0.000 0.846 147 Q CB -0.124 28.603 28.738 -0.018 0.000 0.902 147 Q HN 0.238 nan 8.270 nan 0.000 0.421 148 R N -0.107 120.319 120.500 -0.124 0.000 2.081 148 R HA -0.159 4.149 4.340 -0.054 0.000 0.235 148 R C 2.487 178.672 176.300 -0.191 0.000 1.131 148 R CA 1.373 57.386 56.100 -0.145 0.000 0.960 148 R CB -0.311 29.898 30.300 -0.153 0.000 0.856 148 R HN 0.382 nan 8.270 nan 0.000 0.436 149 L N 0.423 121.464 121.223 -0.303 0.000 2.046 149 L HA -0.020 4.288 4.340 -0.054 0.000 0.208 149 L C 2.079 178.865 176.870 -0.139 0.000 1.077 149 L CA 2.085 56.762 54.840 -0.272 0.000 0.747 149 L CB -0.586 41.243 42.059 -0.383 0.000 0.896 149 L HN 0.226 nan 8.230 nan 0.000 0.432 150 A N -0.764 121.992 122.820 -0.107 0.000 2.225 150 A HA 0.035 4.323 4.320 -0.054 0.000 0.215 150 A C 2.175 179.728 177.584 -0.051 0.000 1.164 150 A CA 1.214 53.214 52.037 -0.061 0.000 0.710 150 A CB -0.948 18.027 19.000 -0.043 0.000 0.780 150 A HN 0.541 nan 8.150 nan 0.000 0.473 151 A N -0.762 122.021 122.820 -0.061 0.000 2.251 151 A HA 0.440 4.727 4.320 -0.054 0.000 0.209 151 A C 0.587 178.146 177.584 -0.042 0.000 1.187 151 A CA 0.256 52.265 52.037 -0.047 0.000 0.823 151 A CB -0.115 18.856 19.000 -0.048 0.000 0.846 151 A HN 0.258 nan 8.150 nan 0.000 0.486 152 V N 1.238 121.124 119.914 -0.047 0.000 2.427 152 V HA 0.151 4.239 4.120 -0.054 0.000 0.286 152 V C -0.441 175.637 176.094 -0.028 0.000 1.034 152 V CA -0.936 61.341 62.300 -0.038 0.000 0.893 152 V CB 1.066 32.862 31.823 -0.045 0.000 0.982 152 V HN 0.466 nan 8.190 nan 0.000 0.452 153 N N 3.440 122.128 118.700 -0.021 0.000 2.442 153 N HA 0.221 4.929 4.740 -0.054 0.000 0.265 153 N C 0.513 176.016 175.510 -0.013 0.000 1.138 153 N CA -0.306 52.735 53.050 -0.016 0.000 0.956 153 N CB 0.917 39.397 38.487 -0.013 0.000 1.067 153 N HN 0.587 nan 8.380 nan 0.000 0.474 154 K N 0.452 120.847 120.400 -0.010 0.000 2.358 154 K HA 0.057 4.344 4.320 -0.054 0.000 0.197 154 K C -0.176 176.421 176.600 -0.004 0.000 1.025 154 K CA 0.114 56.397 56.287 -0.006 0.000 1.104 154 K CB 0.412 32.911 32.500 -0.002 0.000 0.855 154 K HN 0.487 nan 8.250 nan 0.000 0.531 155 T N 4.533 119.084 114.554 -0.005 0.000 2.792 155 T HA 0.040 4.358 4.350 -0.054 0.000 0.286 155 T C -2.455 172.242 174.700 -0.004 0.000 0.970 155 T CA -0.896 61.201 62.100 -0.004 0.000 1.187 155 T CB 0.104 68.969 68.868 -0.005 0.000 0.915 155 T HN -0.015 nan 8.240 nan 0.000 0.529 156 P HA 0.123 nan 4.420 nan 0.000 0.262 156 P C -0.470 176.827 177.300 -0.004 0.000 1.182 156 P CA 0.127 63.225 63.100 -0.003 0.000 0.761 156 P CB 0.367 32.065 31.700 -0.003 0.000 0.795 157 L N 6.040 127.261 121.223 -0.004 0.000 2.334 157 L HA 0.438 4.746 4.340 -0.054 0.000 0.273 157 L C -1.771 175.097 176.870 -0.004 0.000 1.013 157 L CA -2.238 52.599 54.840 -0.004 0.000 0.816 157 L CB 2.035 44.091 42.059 -0.005 0.000 1.278 157 L HN 0.248 nan 8.230 nan 0.000 0.431 158 P HA 0.062 nan 4.420 nan 0.000 0.230 158 P C -0.808 176.489 177.300 -0.005 0.000 1.791 158 P CA 0.156 63.253 63.100 -0.005 0.000 1.020 158 P CB 0.010 31.706 31.700 -0.007 0.000 1.977 159 V N 0.425 120.338 119.914 -0.001 0.000 2.612 159 V HA 0.409 4.497 4.120 -0.054 0.000 0.301 159 V C -0.785 175.317 176.094 0.012 0.000 1.059 159 V CA -1.016 61.286 62.300 0.003 0.000 0.886 159 V CB 2.266 34.090 31.823 0.002 0.000 1.007 159 V HN 0.012 nan 8.190 nan 0.000 0.426 160 K N 5.246 125.657 120.400 0.018 0.000 2.285 160 K HA 0.589 4.877 4.320 -0.054 0.000 0.286 160 K C -0.693 175.931 176.600 0.040 0.000 1.072 160 K CA -0.456 55.847 56.287 0.026 0.000 0.913 160 K CB 1.790 34.307 32.500 0.029 0.000 1.067 160 K HN 0.630 nan 8.250 nan 0.000 0.479 161 V N 4.688 124.627 119.914 0.043 0.000 2.439 161 V HA 0.199 4.286 4.120 -0.054 0.000 0.282 161 V C -0.447 175.697 176.094 0.082 0.000 1.039 161 V CA -0.894 61.444 62.300 0.065 0.000 0.913 161 V CB 1.240 33.100 31.823 0.062 0.000 0.983 161 V HN 0.522 nan 8.190 nan 0.000 0.460 162 L N 6.311 127.594 121.223 0.101 0.000 2.280 162 L HA 0.577 4.885 4.340 -0.054 0.000 0.287 162 L C -0.917 176.045 176.870 0.153 0.000 1.023 162 L CA -0.127 54.779 54.840 0.109 0.000 0.819 162 L CB 0.971 43.081 42.059 0.085 0.000 1.212 162 L HN 0.540 nan 8.230 nan 0.000 0.420 163 F N 6.057 126.018 119.950 0.019 0.000 2.415 163 F HA 0.675 5.169 4.527 -0.054 0.000 0.348 163 F C -0.869 174.964 175.800 0.055 0.000 1.119 163 F CA -0.528 57.490 58.000 0.030 0.000 1.069 163 F CB 1.265 40.283 39.000 0.031 0.000 1.124 163 F HN 0.226 nan 8.300 nan 0.000 0.472 164 V N 7.988 127.452 119.914 -0.750 0.000 2.448 164 V HA 0.352 4.440 4.120 -0.054 0.000 0.295 164 V C -0.375 175.195 176.094 -0.874 0.000 1.025 164 V CA -0.743 61.204 62.300 -0.588 0.000 0.859 164 V CB 1.488 33.139 31.823 -0.286 0.000 0.988 164 V HN 0.804 nan 8.190 nan 0.000 0.431 165 M N 4.611 123.882 119.600 -0.549 0.000 2.113 165 M HA 0.530 4.977 4.480 -0.054 0.000 0.352 165 M C -0.249 175.879 176.300 -0.287 0.000 1.170 165 M CA 0.429 55.487 55.300 -0.404 0.000 1.053 165 M CB 1.337 33.799 32.600 -0.229 0.000 1.601 165 M HN 0.585 nan 8.290 nan 0.000 0.459 166 S N 3.929 119.454 115.700 -0.291 0.000 2.596 166 S HA 0.573 5.011 4.470 -0.054 0.000 0.318 166 S C -0.863 173.627 174.600 -0.183 0.000 1.097 166 S CA -0.665 57.437 58.200 -0.164 0.000 1.080 166 S CB 0.127 63.252 63.200 -0.126 0.000 0.991 166 S HN 0.845 nan 8.310 nan 0.000 0.471 167 H N 1.956 120.983 119.070 -0.071 0.000 2.437 167 H HA 0.486 5.008 4.556 -0.057 0.000 0.338 167 H C 1.675 176.969 175.328 -0.056 0.000 1.495 167 H CA 0.100 56.110 56.048 -0.064 0.000 1.453 167 H CB -0.098 29.623 29.762 -0.069 0.000 1.707 167 H HN 0.605 nan 8.280 nan 0.000 0.655 168 G N -0.743 108.119 108.800 0.104 0.000 2.505 168 G HA2 -0.158 3.770 3.960 -0.054 0.000 0.214 168 G HA3 -0.158 3.770 3.960 -0.054 0.000 0.214 168 G C 1.655 176.567 174.900 0.020 0.000 1.237 168 G CA 0.670 45.790 45.100 0.034 0.000 0.802 168 G HN 0.672 nan 8.290 nan 0.000 0.549 169 G N -0.195 108.605 108.800 -0.000 0.000 2.539 169 G HA2 0.265 4.193 3.960 -0.054 0.000 0.215 169 G HA3 0.265 4.193 3.960 -0.054 0.000 0.215 169 G C 0.778 175.646 174.900 -0.053 0.000 1.141 169 G CA -0.225 44.856 45.100 -0.032 0.000 0.806 169 G HN 0.346 nan 8.290 nan 0.000 0.533 170 L N 1.546 122.714 121.223 -0.091 0.000 2.439 170 L HA 0.349 4.657 4.340 -0.054 0.000 0.261 170 L C 1.123 177.998 176.870 0.007 0.000 1.153 170 L CA -0.711 54.045 54.840 -0.140 0.000 0.808 170 L CB 1.320 43.073 42.059 -0.511 0.000 1.126 170 L HN 0.128 nan 8.230 nan 0.000 0.460 171 T N -0.791 113.763 114.554 -0.001 0.000 2.882 171 T HA 0.367 4.684 4.350 -0.054 0.000 0.287 171 T C -2.461 172.279 174.700 0.067 0.000 1.014 171 T CA -1.760 60.355 62.100 0.026 0.000 1.049 171 T CB 0.887 69.756 68.868 0.002 0.000 1.001 171 T HN 0.256 nan 8.240 nan 0.000 0.525 172 P HA 0.199 nan 4.420 nan 0.000 0.265 172 P C -0.658 176.671 177.300 0.049 0.000 1.187 172 P CA 0.173 63.283 63.100 0.016 0.000 0.766 172 P CB 0.248 31.936 31.700 -0.020 0.000 0.820 173 M N 1.657 121.301 119.600 0.073 0.000 2.457 173 M HA 0.620 5.068 4.480 -0.054 0.000 0.300 173 M C -0.435 175.979 176.300 0.190 0.000 1.141 173 M CA -0.879 54.521 55.300 0.167 0.000 0.901 173 M CB 2.731 35.501 32.600 0.284 0.000 1.687 173 M HN 0.237 nan 8.290 nan 0.000 0.449 174 A N 1.741 124.670 122.820 0.183 0.000 2.306 174 A HA 0.900 5.187 4.320 -0.054 0.000 0.330 174 A C -0.363 177.226 177.584 0.009 0.000 1.146 174 A CA -0.675 51.441 52.037 0.132 0.000 0.827 174 A CB 0.916 20.008 19.000 0.153 0.000 1.178 174 A HN 0.897 nan 8.150 nan 0.000 0.490 175 A N 1.283 124.020 122.820 -0.138 0.000 2.276 175 A HA 0.609 4.896 4.320 -0.054 0.000 0.300 175 A C 0.789 178.171 177.584 -0.337 0.000 1.235 175 A CA 0.219 51.916 52.037 -0.566 0.000 0.867 175 A CB -0.095 18.746 19.000 -0.264 0.000 1.137 175 A HN 1.474 nan 8.150 nan 0.000 0.527 176 G N 0.998 109.484 108.800 -0.522 0.000 2.714 176 G HA2 0.467 4.395 3.960 -0.054 0.000 0.197 176 G HA3 0.467 4.395 3.960 -0.054 0.000 0.197 176 G C -0.202 174.376 174.900 -0.537 0.000 1.449 176 G CA -0.387 44.111 45.100 -1.003 0.000 1.065 176 G HN 0.696 nan 8.290 nan 0.000 0.575 177 Q N 0.218 119.723 119.800 -0.491 0.000 2.382 177 Q HA 0.202 4.510 4.340 -0.054 0.000 0.229 177 Q C -0.047 175.867 176.000 -0.144 0.000 1.006 177 Q CA -0.445 55.210 55.803 -0.246 0.000 0.916 177 Q CB 0.434 29.056 28.738 -0.193 0.000 1.235 177 Q HN 0.588 nan 8.270 nan 0.000 0.512 178 N N -1.230 117.418 118.700 -0.087 0.000 2.800 178 N HA -0.141 4.567 4.740 -0.054 0.000 0.250 178 N C -0.494 175.011 175.510 -0.007 0.000 1.078 178 N CA 1.447 54.471 53.050 -0.042 0.000 0.804 178 N CB -1.700 36.772 38.487 -0.025 0.000 1.135 178 N HN 0.812 nan 8.380 nan 0.000 0.565 179 T N -4.196 110.352 114.554 -0.011 0.000 2.944 179 T HA 0.776 5.094 4.350 -0.054 0.000 0.284 179 T C 1.517 176.263 174.700 0.077 0.000 1.010 179 T CA -0.167 61.974 62.100 0.069 0.000 1.025 179 T CB 2.116 71.017 68.868 0.056 0.000 1.079 179 T HN 0.103 nan 8.240 nan 0.000 0.516 180 A N 0.957 123.869 122.820 0.154 0.000 1.902 180 A HA 0.198 4.486 4.320 -0.054 0.000 0.217 180 A C 2.579 180.273 177.584 0.182 0.000 1.181 180 A CA 1.789 53.987 52.037 0.267 0.000 0.623 180 A CB -1.552 17.653 19.000 0.342 0.000 0.818 180 A HN 1.219 nan 8.150 nan 0.000 0.443 181 A N 0.345 123.175 122.820 0.017 0.000 1.859 181 A HA -0.282 4.005 4.320 -0.054 0.000 0.217 181 A C 1.844 179.376 177.584 -0.086 0.000 1.198 181 A CA 2.367 54.289 52.037 -0.192 0.000 0.629 181 A CB -1.047 17.756 19.000 -0.327 0.000 0.830 181 A HN 0.610 nan 8.150 nan 0.000 0.446 182 D N -0.553 119.815 120.400 -0.054 0.000 2.133 182 D HA -0.096 4.512 4.640 -0.054 0.000 0.195 182 D C 1.938 178.234 176.300 -0.006 0.000 0.997 182 D CA 1.924 55.893 54.000 -0.051 0.000 0.840 182 D CB -0.171 40.575 40.800 -0.090 0.000 0.947 182 D HN 0.385 nan 8.370 nan 0.000 0.452 183 A N -0.433 122.414 122.820 0.045 0.000 1.898 183 A HA -0.108 4.180 4.320 -0.054 0.000 0.216 183 A C 2.151 179.829 177.584 0.157 0.000 1.181 183 A CA 1.595 53.691 52.037 0.099 0.000 0.620 183 A CB -0.672 18.393 19.000 0.107 0.000 0.819 183 A HN 0.321 nan 8.150 nan 0.000 0.442 184 M N -0.009 119.685 119.600 0.156 0.000 2.086 184 M HA -0.044 4.404 4.480 -0.054 0.000 0.261 184 M C 1.903 178.199 176.300 -0.007 0.000 1.067 184 M CA 1.468 56.789 55.300 0.034 0.000 1.116 184 M CB -0.601 31.926 32.600 -0.122 0.000 1.348 184 M HN 0.436 nan 8.290 nan 0.000 0.407 185 I N -0.896 119.661 120.570 -0.022 0.000 2.163 185 I HA -0.376 3.762 4.170 -0.054 0.000 0.243 185 I C 2.358 178.474 176.117 -0.001 0.000 1.085 185 I CA 1.469 62.760 61.300 -0.016 0.000 1.347 185 I CB -0.447 37.546 38.000 -0.013 0.000 1.044 185 I HN 0.290 nan 8.210 nan 0.000 0.408 186 R N 0.567 121.070 120.500 0.006 0.000 2.073 186 R HA -0.063 4.245 4.340 -0.054 0.000 0.229 186 R C 2.494 178.804 176.300 0.016 0.000 1.120 186 R CA 1.273 57.378 56.100 0.007 0.000 0.967 186 R CB -0.468 29.834 30.300 0.003 0.000 0.862 186 R HN 0.344 nan 8.270 nan 0.000 0.436 187 A N 1.429 124.270 122.820 0.035 0.000 1.948 187 A HA -0.172 4.115 4.320 -0.054 0.000 0.220 187 A C 2.244 179.838 177.584 0.016 0.000 1.177 187 A CA 1.880 53.942 52.037 0.041 0.000 0.636 187 A CB -0.585 18.465 19.000 0.083 0.000 0.815 187 A HN 0.410 nan 8.150 nan 0.000 0.449 188 A N -2.104 120.719 122.820 0.004 0.000 2.235 188 A HA 0.393 4.680 4.320 -0.054 0.000 0.208 188 A C 1.813 179.395 177.584 -0.004 0.000 1.172 188 A CA 1.269 53.302 52.037 -0.007 0.000 0.786 188 A CB -0.916 18.075 19.000 -0.015 0.000 0.804 188 A HN 1.973 nan 8.150 nan 0.000 0.479 189 G N -2.459 106.341 108.800 -0.000 0.000 2.141 189 G HA2 0.009 3.937 3.960 -0.054 0.000 0.231 189 G HA3 0.009 3.937 3.960 -0.054 0.000 0.231 189 G C 0.619 175.519 174.900 -0.001 0.000 0.984 189 G CA 0.271 45.371 45.100 -0.001 0.000 0.660 189 G HN 1.351 nan 8.290 nan 0.000 0.525 190 G N -0.854 107.946 108.800 0.000 0.000 2.613 190 G HA2 0.735 4.662 3.960 -0.054 0.000 0.303 190 G HA3 0.735 4.662 3.960 -0.054 0.000 0.303 190 G C -0.216 174.684 174.900 0.001 0.000 1.312 190 G CA 0.383 45.484 45.100 0.002 0.000 1.036 190 G HN 0.790 nan 8.290 nan 0.000 0.513 191 S N -0.746 114.955 115.700 0.003 0.000 2.600 191 S HA 0.413 4.850 4.470 -0.054 0.000 0.300 191 S C -0.370 174.230 174.600 0.001 0.000 1.087 191 S CA -0.714 57.485 58.200 -0.002 0.000 0.965 191 S CB 1.648 64.847 63.200 -0.001 0.000 1.089 191 S HN 0.568 nan 8.310 nan 0.000 0.496 192 N N 1.358 120.051 118.700 -0.012 0.000 2.430 192 N HA 0.284 4.992 4.740 -0.054 0.000 0.265 192 N C 0.870 176.380 175.510 -0.001 0.000 1.100 192 N CA -0.236 52.806 53.050 -0.014 0.000 0.961 192 N CB 1.296 39.748 38.487 -0.058 0.000 1.075 192 N HN 0.668 nan 8.380 nan 0.000 0.478 193 A N 5.130 127.965 122.820 0.025 0.000 1.948 193 A HA -0.114 4.174 4.320 -0.054 0.000 0.220 193 A C 1.027 178.637 177.584 0.043 0.000 1.177 193 A CA 1.075 53.136 52.037 0.039 0.000 0.636 193 A CB -0.294 18.741 19.000 0.058 0.000 0.815 193 A HN 0.668 nan 8.150 nan 0.000 0.449 194 M N -0.241 119.384 119.600 0.041 0.000 2.185 194 M HA 0.490 4.937 4.480 -0.054 0.000 0.357 194 M C -0.347 175.922 176.300 -0.053 0.000 1.260 194 M CA 0.340 55.681 55.300 0.068 0.000 1.124 194 M CB 0.768 33.451 32.600 0.139 0.000 1.600 194 M HN 0.357 nan 8.290 nan 0.000 0.467 195 Q N -0.018 119.787 119.800 0.009 0.000 2.379 195 Q HA 0.626 4.933 4.340 -0.054 0.000 0.278 195 Q C 0.103 176.131 176.000 0.046 0.000 1.068 195 Q CA 0.536 56.310 55.803 -0.049 0.000 0.816 195 Q CB 2.193 30.923 28.738 -0.013 0.000 1.387 195 Q HN 0.938 nan 8.270 nan 0.000 0.413 196 G N 1.411 110.211 108.800 -0.001 0.000 2.131 196 G HA2 -0.115 3.812 3.960 -0.054 0.000 0.201 196 G HA3 -0.115 3.812 3.960 -0.054 0.000 0.201 196 G C -0.635 174.396 174.900 0.218 0.000 1.000 196 G CA 0.195 45.352 45.100 0.095 0.000 0.680 196 G HN 0.988 nan 8.290 nan 0.000 0.514 197 F N -1.560 118.389 119.950 -0.002 0.000 2.770 197 F HA 0.811 5.346 4.527 0.013 0.000 0.313 197 F C -0.462 175.335 175.800 -0.005 0.000 1.154 197 F CA -0.850 57.150 58.000 0.001 0.000 0.923 197 F CB 0.592 39.594 39.000 0.004 0.000 1.301 197 F HN 0.153 nan 8.300 nan 0.000 0.449 198 S N 1.809 117.589 115.700 0.134 0.000 2.704 198 S HA 0.868 5.306 4.470 -0.054 0.000 0.305 198 S C -0.493 174.221 174.600 0.191 0.000 1.107 198 S CA -0.666 57.545 58.200 0.019 0.000 0.993 198 S CB 1.477 64.699 63.200 0.038 0.000 1.110 198 S HN 0.885 nan 8.310 nan 0.000 0.534 199 R N -0.660 119.911 120.500 0.118 0.000 3.952 199 R HA -0.213 4.095 4.340 -0.054 0.000 0.406 199 R C -1.321 175.144 176.300 0.275 0.000 0.241 199 R CA 1.088 57.341 56.100 0.255 0.000 1.300 199 R CB -1.499 28.969 30.300 0.280 0.000 1.045 199 R HN 0.676 nan 8.270 nan 0.000 0.542 200 Y N 0.909 121.368 120.300 0.266 0.000 2.468 200 Y HA 0.629 5.145 4.550 -0.056 0.000 0.342 200 Y C 0.666 176.681 175.900 0.193 0.000 1.021 200 Y CA -0.600 57.670 58.100 0.283 0.000 1.079 200 Y CB 1.740 40.320 38.460 0.200 0.000 1.226 200 Y HN 0.208 nan 8.280 nan 0.000 0.460 201 R N 2.024 122.657 120.500 0.222 0.000 2.771 201 R HA 0.472 4.779 4.340 -0.054 0.000 0.274 201 R C -2.974 173.339 176.300 0.022 0.000 0.987 201 R CA -2.248 53.847 56.100 -0.009 0.000 0.908 201 R CB 1.910 31.985 30.300 -0.374 0.000 1.213 201 R HN 0.338 nan 8.270 nan 0.000 0.468 202 P HA -0.038 nan 4.420 nan 0.000 0.267 202 P C -0.558 176.735 177.300 -0.011 0.000 1.200 202 P CA -0.415 62.691 63.100 0.011 0.000 0.772 202 P CB 0.448 32.143 31.700 -0.008 0.000 0.855 203 L N 2.779 124.005 121.223 0.006 0.000 2.597 203 L HA 0.029 4.337 4.340 -0.054 0.000 0.271 203 L C 0.287 177.150 176.870 -0.012 0.000 1.157 203 L CA 0.893 55.733 54.840 0.000 0.000 0.928 203 L CB -0.856 41.205 42.059 0.003 0.000 1.216 203 L HN 0.344 nan 8.230 nan 0.000 0.481 204 S N 2.758 118.445 115.700 -0.021 0.000 2.439 204 S HA 0.258 4.695 4.470 -0.054 0.000 0.282 204 S C 0.804 175.402 174.600 -0.002 0.000 1.170 204 S CA -0.509 57.678 58.200 -0.022 0.000 1.054 204 S CB 1.092 64.267 63.200 -0.043 0.000 0.956 204 S HN 0.659 nan 8.310 nan 0.000 0.490 205 Q N 2.593 122.394 119.800 0.001 0.000 2.226 205 Q HA -0.145 4.163 4.340 -0.054 0.000 0.204 205 Q C 1.188 177.197 176.000 0.014 0.000 0.975 205 Q CA 1.776 57.586 55.803 0.011 0.000 0.866 205 Q CB -0.314 28.429 28.738 0.010 0.000 0.915 205 Q HN 0.843 nan 8.270 nan 0.000 0.440 206 E N -0.279 119.926 120.200 0.009 0.000 2.400 206 E HA 0.076 4.393 4.350 -0.054 0.000 0.195 206 E C 1.807 178.417 176.600 0.016 0.000 1.012 206 E CA 0.375 56.782 56.400 0.012 0.000 0.875 206 E CB 0.195 29.899 29.700 0.007 0.000 0.859 206 E HN 0.620 nan 8.360 nan 0.000 0.498 207 G N 0.975 109.782 108.800 0.012 0.000 2.408 207 G HA2 -0.153 3.775 3.960 -0.054 0.000 0.215 207 G HA3 -0.153 3.775 3.960 -0.054 0.000 0.215 207 G C 1.696 176.621 174.900 0.041 0.000 1.156 207 G CA 0.235 45.348 45.100 0.021 0.000 0.793 207 G HN 0.067 nan 8.290 nan 0.000 0.535 208 V N 1.443 121.380 119.914 0.038 0.000 2.358 208 V HA -0.129 3.959 4.120 -0.054 0.000 0.246 208 V C 2.756 178.881 176.094 0.052 0.000 1.047 208 V CA 1.421 63.751 62.300 0.050 0.000 1.035 208 V CB -0.400 31.451 31.823 0.046 0.000 0.658 208 V HN 0.378 nan 8.190 nan 0.000 0.452 209 I N 0.501 121.097 120.570 0.043 0.000 2.315 209 I HA -0.171 3.967 4.170 -0.054 0.000 0.248 209 I C 2.656 178.796 176.117 0.039 0.000 1.117 209 I CA 1.297 62.621 61.300 0.040 0.000 1.404 209 I CB -0.608 37.411 38.000 0.032 0.000 1.071 209 I HN 0.278 nan 8.210 nan 0.000 0.419 210 A N 0.806 123.648 122.820 0.037 0.000 1.873 210 A HA -0.107 4.181 4.320 -0.054 0.000 0.215 210 A C 1.662 179.272 177.584 0.044 0.000 1.186 210 A CA 1.261 53.320 52.037 0.037 0.000 0.616 210 A CB -0.778 18.243 19.000 0.036 0.000 0.823 210 A HN 0.512 nan 8.150 nan 0.000 0.442 211 S N -0.957 114.775 115.700 0.054 0.000 2.584 211 S HA 0.493 4.931 4.470 -0.054 0.000 0.270 211 S C 0.200 174.832 174.600 0.052 0.000 1.346 211 S CA -0.121 58.114 58.200 0.058 0.000 1.018 211 S CB 1.246 64.490 63.200 0.074 0.000 0.899 211 S HN 1.173 nan 8.310 nan 0.000 0.542 212 A N 1.536 124.385 122.820 0.048 0.000 3.257 212 A HA 0.519 4.807 4.320 -0.054 0.000 0.308 212 A C -2.688 174.927 177.584 0.051 0.000 1.175 212 A CA -1.783 50.282 52.037 0.045 0.000 1.018 212 A CB -0.637 18.385 19.000 0.035 0.000 1.088 212 A HN 0.635 nan 8.150 nan 0.000 0.567 213 P HA -0.018 nan 4.420 nan 0.000 0.255 213 P C 0.012 177.355 177.300 0.072 0.000 1.173 213 P CA 0.544 63.688 63.100 0.073 0.000 0.780 213 P CB 0.721 32.477 31.700 0.092 0.000 0.758 214 D N 1.914 122.347 120.400 0.056 0.000 2.216 214 D HA 0.025 4.633 4.640 -0.054 0.000 0.208 214 D C 0.469 176.804 176.300 0.058 0.000 0.960 214 D CA 1.091 55.115 54.000 0.040 0.000 0.861 214 D CB 0.297 41.105 40.800 0.013 0.000 0.985 214 D HN 0.196 nan 8.370 nan 0.000 0.493 215 L N 0.892 122.160 121.223 0.074 0.000 2.386 215 L HA 0.412 4.720 4.340 -0.054 0.000 0.271 215 L C -1.559 175.384 176.870 0.121 0.000 0.993 215 L CA -0.979 53.920 54.840 0.098 0.000 0.819 215 L CB 2.072 44.175 42.059 0.074 0.000 1.294 215 L HN -0.239 nan 8.230 nan 0.000 0.414 216 L N 5.401 126.718 121.223 0.156 0.000 2.264 216 L HA 0.625 4.933 4.340 -0.054 0.000 0.289 216 L C -1.387 175.535 176.870 0.088 0.000 1.044 216 L CA -0.180 54.732 54.840 0.120 0.000 0.807 216 L CB 1.286 43.419 42.059 0.123 0.000 1.192 216 L HN 0.733 nan 8.230 nan 0.000 0.425 217 L N 7.471 128.756 121.223 0.103 0.000 2.305 217 L HA 0.709 5.017 4.340 -0.054 0.000 0.284 217 L C -0.542 176.408 176.870 0.134 0.000 1.013 217 L CA -0.204 54.733 54.840 0.162 0.000 0.819 217 L CB 1.054 43.272 42.059 0.264 0.000 1.227 217 L HN 0.713 nan 8.230 nan 0.000 0.417 218 I N 0.558 121.167 120.570 0.066 0.000 3.322 218 I HA 0.795 4.932 4.170 -0.054 0.000 0.313 218 I C -0.248 175.926 176.117 0.096 0.000 1.129 218 I CA -0.607 60.675 61.300 -0.031 0.000 0.963 218 I CB 2.227 40.137 38.000 -0.150 0.000 1.273 218 I HN 0.593 nan 8.210 nan 0.000 0.473 219 T N -2.224 112.358 114.554 0.048 0.000 2.937 219 T HA 0.352 4.670 4.350 -0.054 0.000 0.283 219 T C 0.818 175.519 174.700 0.002 0.000 1.012 219 T CA -0.167 61.977 62.100 0.073 0.000 0.997 219 T CB 1.475 70.402 68.868 0.099 0.000 1.136 219 T HN 0.684 nan 8.240 nan 0.000 0.551 220 T N 0.932 115.489 114.554 0.004 0.000 2.652 220 T HA -0.108 4.209 4.350 -0.054 0.000 0.267 220 T C 1.399 176.082 174.700 -0.028 0.000 1.039 220 T CA 1.773 63.865 62.100 -0.013 0.000 1.153 220 T CB -0.650 68.213 68.868 -0.008 0.000 0.863 220 T HN 0.682 nan 8.240 nan 0.000 0.428 221 D N 0.782 121.164 120.400 -0.029 0.000 2.149 221 D HA -0.024 4.584 4.640 -0.054 0.000 0.198 221 D C 2.313 178.575 176.300 -0.064 0.000 0.990 221 D CA 1.154 55.128 54.000 -0.043 0.000 0.839 221 D CB -0.778 39.993 40.800 -0.048 0.000 0.948 221 D HN 0.476 nan 8.370 nan 0.000 0.460 222 G N 0.238 108.989 108.800 -0.082 0.000 2.422 222 G HA2 -0.191 3.737 3.960 -0.054 0.000 0.218 222 G HA3 -0.191 3.737 3.960 -0.054 0.000 0.218 222 G C 1.811 176.652 174.900 -0.100 0.000 1.146 222 G CA 0.548 45.580 45.100 -0.113 0.000 0.769 222 G HN 0.241 nan 8.290 nan 0.000 0.547 223 V N 0.555 120.420 119.914 -0.082 0.000 2.358 223 V HA -0.126 3.962 4.120 -0.054 0.000 0.246 223 V C 2.770 178.827 176.094 -0.061 0.000 1.047 223 V CA 2.141 64.394 62.300 -0.079 0.000 1.035 223 V CB -0.309 31.477 31.823 -0.060 0.000 0.658 223 V HN 0.354 nan 8.190 nan 0.000 0.452 224 K N 0.161 120.533 120.400 -0.047 0.000 2.148 224 K HA -0.040 4.248 4.320 -0.054 0.000 0.204 224 K C 2.224 178.804 176.600 -0.035 0.000 1.050 224 K CA 1.303 57.569 56.287 -0.035 0.000 0.942 224 K CB -0.315 32.168 32.500 -0.027 0.000 0.724 224 K HN 0.476 nan 8.250 nan 0.000 0.446 225 A N 1.167 123.962 122.820 -0.041 0.000 1.897 225 A HA -0.053 4.234 4.320 -0.054 0.000 0.215 225 A C 2.025 179.585 177.584 -0.040 0.000 1.181 225 A CA 1.006 53.022 52.037 -0.034 0.000 0.620 225 A CB -0.458 18.525 19.000 -0.030 0.000 0.821 225 A HN 0.135 nan 8.150 nan 0.000 0.443 226 L N -1.482 119.705 121.223 -0.060 0.000 2.291 226 L HA 0.067 4.375 4.340 -0.054 0.000 0.214 226 L C 2.211 179.049 176.870 -0.054 0.000 1.120 226 L CA 0.769 55.569 54.840 -0.068 0.000 0.799 226 L CB -0.440 41.554 42.059 -0.108 0.000 0.925 226 L HN 0.615 nan 8.230 nan 0.000 0.446 227 G N -0.128 108.644 108.800 -0.047 0.000 2.550 227 G HA2 -0.340 3.587 3.960 -0.054 0.000 0.233 227 G HA3 -0.340 3.587 3.960 -0.054 0.000 0.233 227 G C 0.369 175.252 174.900 -0.028 0.000 1.170 227 G CA 0.416 45.497 45.100 -0.032 0.000 0.693 227 G HN 0.548 nan 8.290 nan 0.000 0.512 228 S N -1.533 114.146 115.700 -0.035 0.000 2.596 228 S HA 0.754 5.192 4.470 -0.054 0.000 0.270 228 S C 0.732 175.312 174.600 -0.034 0.000 1.155 228 S CA 0.661 58.849 58.200 -0.020 0.000 0.827 228 S CB 1.468 64.668 63.200 0.001 0.000 1.130 228 S HN 0.716 nan 8.310 nan 0.000 0.467 229 S N 1.187 116.892 115.700 0.007 0.000 2.359 229 S HA -0.189 4.249 4.470 -0.054 0.000 0.223 229 S C 1.609 176.253 174.600 0.073 0.000 1.039 229 S CA 2.191 60.415 58.200 0.040 0.000 1.042 229 S CB -0.782 62.521 63.200 0.172 0.000 0.915 229 S HN 0.871 nan 8.310 nan 0.000 0.439 230 E N 1.792 122.067 120.200 0.125 0.000 2.114 230 E HA -0.163 4.155 4.350 -0.054 0.000 0.199 230 E C 1.731 178.381 176.600 0.083 0.000 1.008 230 E CA 1.278 57.769 56.400 0.150 0.000 0.810 230 E CB -0.333 29.422 29.700 0.092 0.000 0.739 230 E HN 0.489 nan 8.360 nan 0.000 0.456 231 N N 0.347 119.049 118.700 0.004 0.000 2.396 231 N HA -0.038 4.670 4.740 -0.054 0.000 0.180 231 N C 1.799 177.245 175.510 -0.108 0.000 1.028 231 N CA 0.696 53.726 53.050 -0.033 0.000 0.893 231 N CB 0.073 38.537 38.487 -0.039 0.000 0.967 231 N HN 0.216 nan 8.380 nan 0.000 0.440 232 I N -0.382 120.046 120.570 -0.236 0.000 2.252 232 I HA -0.192 3.946 4.170 -0.054 0.000 0.245 232 I C 1.320 177.153 176.117 -0.474 0.000 1.102 232 I CA 1.234 62.250 61.300 -0.473 0.000 1.385 232 I CB -0.169 37.346 38.000 -0.808 0.000 1.064 232 I HN 0.175 nan 8.210 nan 0.000 0.414 233 W N 0.705 122.003 121.300 -0.003 0.000 3.256 233 W HA 0.079 4.705 4.660 -0.056 0.000 0.269 233 W C 2.066 178.584 176.519 -0.002 0.000 1.310 233 W CA -0.258 57.087 57.345 -0.000 0.000 1.673 233 W CB -0.041 29.420 29.460 0.001 0.000 1.115 233 W HN -0.109 nan 8.180 nan 0.000 0.686 234 K N 0.618 121.097 120.400 0.131 0.000 2.444 234 K HA 0.088 4.376 4.320 -0.054 0.000 0.193 234 K C 0.629 177.257 176.600 0.046 0.000 1.024 234 K CA -0.004 56.332 56.287 0.083 0.000 1.077 234 K CB -0.093 32.436 32.500 0.049 0.000 0.833 234 K HN 0.111 nan 8.250 nan 0.000 0.517 235 L N 2.493 123.732 121.223 0.026 0.000 2.506 235 L HA 0.007 4.314 4.340 -0.054 0.000 0.281 235 L C -2.055 174.835 176.870 0.033 0.000 1.228 235 L CA -1.637 53.207 54.840 0.007 0.000 0.850 235 L CB -0.225 41.818 42.059 -0.026 0.000 1.110 235 L HN -0.153 nan 8.230 nan 0.000 0.496 236 P HA -0.102 nan 4.420 nan 0.000 0.255 236 P C 0.557 177.879 177.300 0.038 0.000 1.151 236 P CA 0.934 64.048 63.100 0.024 0.000 0.767 236 P CB 0.163 31.871 31.700 0.013 0.000 0.736 237 G N 3.292 112.117 108.800 0.042 0.000 2.390 237 G HA2 -0.321 3.607 3.960 -0.054 0.000 0.299 237 G HA3 -0.321 3.607 3.960 -0.054 0.000 0.299 237 G C 0.697 175.638 174.900 0.070 0.000 1.002 237 G CA 0.556 45.685 45.100 0.048 0.000 0.979 237 G HN 0.464 nan 8.290 nan 0.000 0.513 238 M N 0.197 119.855 119.600 0.097 0.000 2.429 238 M HA 0.489 4.936 4.480 -0.054 0.000 0.265 238 M C 2.552 178.948 176.300 0.161 0.000 1.120 238 M CA 2.058 57.450 55.300 0.153 0.000 1.173 238 M CB -0.308 32.417 32.600 0.210 0.000 1.343 238 M HN 0.646 nan 8.290 nan 0.000 0.464 239 A N -0.281 122.617 122.820 0.131 0.000 2.178 239 A HA 0.022 4.310 4.320 -0.054 0.000 0.218 239 A C 1.459 179.059 177.584 0.028 0.000 1.157 239 A CA 0.962 53.037 52.037 0.063 0.000 0.689 239 A CB -0.986 18.041 19.000 0.046 0.000 0.787 239 A HN 0.503 nan 8.150 nan 0.000 0.465 240 L N 0.934 122.184 121.223 0.045 0.000 3.034 240 L HA 0.188 4.496 4.340 -0.054 0.000 0.245 240 L C 0.402 177.297 176.870 0.043 0.000 1.295 240 L CA -0.019 54.839 54.840 0.031 0.000 1.068 240 L CB -0.109 41.967 42.059 0.028 0.000 1.426 240 L HN 0.422 nan 8.230 nan 0.000 0.531 241 T N -6.031 108.557 114.554 0.056 0.000 2.901 241 T HA 0.441 4.759 4.350 -0.054 0.000 0.293 241 T C -2.357 172.390 174.700 0.078 0.000 1.084 241 T CA -1.876 60.266 62.100 0.070 0.000 1.008 241 T CB 2.272 71.195 68.868 0.092 0.000 1.170 241 T HN -0.309 nan 8.240 nan 0.000 0.509 242 P HA -0.035 nan 4.420 nan 0.000 0.215 242 P C 1.726 179.124 177.300 0.163 0.000 1.153 242 P CA 1.722 64.909 63.100 0.145 0.000 0.853 242 P CB -0.303 31.452 31.700 0.092 0.000 0.788 243 A N -0.058 122.839 122.820 0.128 0.000 1.883 243 A HA -0.147 4.141 4.320 -0.054 0.000 0.217 243 A C 2.519 180.180 177.584 0.127 0.000 1.186 243 A CA 2.318 54.451 52.037 0.160 0.000 0.624 243 A CB -1.933 17.188 19.000 0.201 0.000 0.822 243 A HN 0.295 nan 8.150 nan 0.000 0.444 244 G N -0.919 107.953 108.800 0.119 0.000 2.422 244 G HA2 -0.168 3.760 3.960 -0.054 0.000 0.218 244 G HA3 -0.168 3.760 3.960 -0.054 0.000 0.218 244 G C 1.666 176.438 174.900 -0.214 0.000 1.140 244 G CA 0.979 46.071 45.100 -0.014 0.000 0.775 244 G HN 0.561 nan 8.290 nan 0.000 0.545 245 K N -0.434 119.906 120.400 -0.101 0.000 2.097 245 K HA -0.028 4.260 4.320 -0.054 0.000 0.205 245 K C 1.796 178.198 176.600 -0.330 0.000 1.050 245 K CA 0.952 57.123 56.287 -0.192 0.000 0.938 245 K CB -0.129 32.291 32.500 -0.134 0.000 0.718 245 K HN 0.406 nan 8.250 nan 0.000 0.442 246 H N 0.204 119.170 119.070 -0.173 0.000 2.586 246 H HA 0.165 4.688 4.556 -0.055 0.000 0.273 246 H C -0.272 174.909 175.328 -0.244 0.000 0.997 246 H CA 0.082 56.033 56.048 -0.161 0.000 1.177 246 H CB 0.562 30.276 29.762 -0.081 0.000 1.471 246 H HN 0.061 nan 8.280 nan 0.000 0.538 247 K N 1.782 121.949 120.400 -0.389 0.000 3.156 247 K HA -0.187 4.101 4.320 -0.054 0.000 0.266 247 K C -0.492 176.085 176.600 -0.039 0.000 0.966 247 K CA 0.326 56.160 56.287 -0.756 0.000 0.719 247 K CB -0.955 31.052 32.500 -0.821 0.000 1.333 247 K HN 0.429 nan 8.250 nan 0.000 0.468 248 R N 0.969 121.540 120.500 0.118 0.000 2.288 248 R HA 0.317 4.625 4.340 -0.054 0.000 0.330 248 R C -0.014 176.478 176.300 0.321 0.000 1.069 248 R CA -0.359 55.854 56.100 0.188 0.000 0.941 248 R CB 0.363 30.730 30.300 0.111 0.000 0.998 248 R HN 0.162 nan 8.270 nan 0.000 0.452 249 L N 3.772 125.165 121.223 0.283 0.000 2.455 249 L HA 0.502 4.810 4.340 -0.054 0.000 0.264 249 L C -1.906 175.041 176.870 0.129 0.000 0.968 249 L CA -1.036 53.946 54.840 0.237 0.000 0.827 249 L CB 2.195 44.428 42.059 0.291 0.000 1.317 249 L HN 0.497 nan 8.230 nan 0.000 0.407 250 L N 5.213 126.489 121.223 0.087 0.000 2.409 250 L HA 0.771 5.078 4.340 -0.054 0.000 0.272 250 L C -1.453 175.447 176.870 0.049 0.000 0.980 250 L CA -0.379 54.499 54.840 0.063 0.000 0.826 250 L CB 2.160 44.255 42.059 0.060 0.000 1.268 250 L HN 0.400 nan 8.230 nan 0.000 0.407 251 V N 5.395 125.330 119.914 0.034 0.000 2.547 251 V HA 0.810 4.898 4.120 -0.054 0.000 0.299 251 V C -0.365 175.746 176.094 0.029 0.000 1.040 251 V CA -0.511 61.805 62.300 0.026 0.000 0.913 251 V CB 1.812 33.639 31.823 0.006 0.000 0.992 251 V HN 0.615 nan 8.190 nan 0.000 0.449 252 V N 2.119 122.057 119.914 0.039 0.000 3.147 252 V HA 0.377 4.465 4.120 -0.054 0.000 0.306 252 V C -0.529 175.579 176.094 0.024 0.000 1.209 252 V CA -0.896 61.418 62.300 0.024 0.000 1.023 252 V CB 2.299 34.131 31.823 0.015 0.000 1.059 252 V HN 0.947 nan 8.190 nan 0.000 0.435 253 D N 1.492 121.894 120.400 0.003 0.000 2.455 253 D HA -0.002 4.606 4.640 -0.054 0.000 0.241 253 D C 0.515 176.819 176.300 0.006 0.000 1.138 253 D CA 0.118 54.119 54.000 0.001 0.000 0.877 253 D CB 1.225 42.018 40.800 -0.011 0.000 1.187 253 D HN 0.633 nan 8.370 nan 0.000 0.451 254 D N 3.614 124.025 120.400 0.018 0.000 2.120 254 D HA -0.200 4.407 4.640 -0.054 0.000 0.191 254 D C 1.897 178.202 176.300 0.009 0.000 0.994 254 D CA 1.137 55.157 54.000 0.033 0.000 0.838 254 D CB 0.057 40.872 40.800 0.025 0.000 0.976 254 D HN 0.498 nan 8.370 nan 0.000 0.447 255 M N 0.693 120.295 119.600 0.004 0.000 2.254 255 M HA -0.007 4.441 4.480 -0.054 0.000 0.265 255 M C 2.425 178.709 176.300 -0.028 0.000 1.066 255 M CA 0.490 55.791 55.300 0.001 0.000 1.123 255 M CB -1.100 31.507 32.600 0.011 0.000 1.388 255 M HN -0.034 nan 8.290 nan 0.000 0.425 256 A N 0.479 123.276 122.820 -0.037 0.000 1.908 256 A HA -0.175 4.113 4.320 -0.054 0.000 0.218 256 A C 2.231 179.743 177.584 -0.120 0.000 1.181 256 A CA 1.548 53.548 52.037 -0.061 0.000 0.627 256 A CB -0.865 18.107 19.000 -0.047 0.000 0.818 256 A HN 0.433 nan 8.150 nan 0.000 0.445 257 L N -0.616 120.535 121.223 -0.120 0.000 1.988 257 L HA 0.012 4.320 4.340 -0.054 0.000 0.207 257 L C 1.985 178.703 176.870 -0.254 0.000 1.071 257 L CA 1.908 56.632 54.840 -0.194 0.000 0.744 257 L CB -0.383 41.575 42.059 -0.168 0.000 0.893 257 L HN 0.335 nan 8.230 nan 0.000 0.433 258 L N -0.734 120.407 121.223 -0.137 0.000 2.567 258 L HA 0.232 4.540 4.340 -0.054 0.000 0.225 258 L C 2.185 179.093 176.870 0.063 0.000 1.119 258 L CA 0.478 55.292 54.840 -0.044 0.000 0.871 258 L CB -0.643 41.423 42.059 0.012 0.000 1.036 258 L HN 0.393 nan 8.230 nan 0.000 0.459 259 G N -0.996 107.807 108.800 0.005 0.000 2.494 259 G HA2 -0.108 3.819 3.960 -0.054 0.000 0.216 259 G HA3 -0.108 3.819 3.960 -0.054 0.000 0.216 259 G C 0.579 175.586 174.900 0.178 0.000 1.140 259 G CA -0.316 44.831 45.100 0.077 0.000 0.801 259 G HN 0.272 nan 8.290 nan 0.000 0.536 260 F N 0.135 120.087 119.950 0.003 0.000 2.866 260 F HA -0.174 4.320 4.527 -0.056 0.000 0.254 260 F C 1.395 177.187 175.800 -0.013 0.000 1.009 260 F CA 0.180 58.185 58.000 0.008 0.000 0.907 260 F CB -1.122 37.878 39.000 -0.000 0.000 0.859 260 F HN 0.342 nan 8.300 nan 0.000 0.842 261 G N -0.188 108.656 108.800 0.072 0.000 3.122 261 G HA2 0.570 4.497 3.960 -0.054 0.000 0.180 261 G HA3 0.570 4.497 3.960 -0.054 0.000 0.180 261 G C 0.753 175.676 174.900 0.038 0.000 1.279 261 G CA -0.553 44.563 45.100 0.027 0.000 0.987 261 G HN 0.163 nan 8.290 nan 0.000 0.589 262 L N -0.155 121.091 121.223 0.038 0.000 2.353 262 L HA 0.026 4.333 4.340 -0.054 0.000 0.220 262 L C 2.160 179.135 176.870 0.176 0.000 1.133 262 L CA 1.078 55.989 54.840 0.119 0.000 0.798 262 L CB -0.178 41.928 42.059 0.079 0.000 0.922 262 L HN 0.525 nan 8.230 nan 0.000 0.445 263 E N -1.166 119.087 120.200 0.088 0.000 2.463 263 E HA -0.005 4.313 4.350 -0.054 0.000 0.193 263 E C 1.661 178.267 176.600 0.009 0.000 1.041 263 E CA 0.018 56.443 56.400 0.041 0.000 0.879 263 E CB 0.225 29.926 29.700 0.002 0.000 0.997 263 E HN 0.283 nan 8.360 nan 0.000 0.478 264 T N 1.769 116.351 114.554 0.047 0.000 2.653 264 T HA -0.156 4.162 4.350 -0.054 0.000 0.268 264 T C -0.898 173.757 174.700 -0.075 0.000 1.035 264 T CA 1.402 63.471 62.100 -0.052 0.000 1.154 264 T CB -0.993 67.898 68.868 0.037 0.000 0.862 264 T HN 0.183 nan 8.240 nan 0.000 0.441 265 P HA -0.056 nan 4.420 nan 0.000 0.217 265 P C 1.684 178.931 177.300 -0.089 0.000 1.150 265 P CA 1.020 64.043 63.100 -0.128 0.000 0.832 265 P CB -0.183 31.378 31.700 -0.232 0.000 0.787 266 Q N -0.624 119.137 119.800 -0.066 0.000 2.170 266 Q HA -0.083 4.224 4.340 -0.054 0.000 0.203 266 Q C 1.977 177.945 176.000 -0.053 0.000 0.976 266 Q CA 1.299 57.072 55.803 -0.050 0.000 0.858 266 Q CB -1.064 27.655 28.738 -0.033 0.000 0.907 266 Q HN 0.177 nan 8.270 nan 0.000 0.433 267 V N 1.437 121.310 119.914 -0.069 0.000 2.488 267 V HA -0.169 3.919 4.120 -0.054 0.000 0.246 267 V C 2.243 178.289 176.094 -0.079 0.000 1.046 267 V CA 1.044 63.298 62.300 -0.078 0.000 1.053 267 V CB -0.434 31.322 31.823 -0.112 0.000 0.679 267 V HN 0.288 nan 8.190 nan 0.000 0.458 268 L N 0.248 121.417 121.223 -0.090 0.000 2.131 268 L HA -0.172 4.136 4.340 -0.054 0.000 0.210 268 L C 2.675 179.514 176.870 -0.052 0.000 1.092 268 L CA 1.451 56.248 54.840 -0.072 0.000 0.759 268 L CB -0.692 41.325 42.059 -0.070 0.000 0.903 268 L HN 0.396 nan 8.230 nan 0.000 0.435 269 A N -0.350 122.440 122.820 -0.051 0.000 1.930 269 A HA -0.218 4.069 4.320 -0.054 0.000 0.217 269 A C 2.186 179.753 177.584 -0.028 0.000 1.175 269 A CA 1.274 53.288 52.037 -0.039 0.000 0.627 269 A CB -0.317 18.659 19.000 -0.040 0.000 0.815 269 A HN 0.480 nan 8.150 nan 0.000 0.443 270 Q N -1.141 118.642 119.800 -0.028 0.000 2.172 270 Q HA -0.072 4.236 4.340 -0.054 0.000 0.200 270 Q C 1.968 177.961 176.000 -0.011 0.000 0.964 270 Q CA 1.081 56.873 55.803 -0.017 0.000 0.855 270 Q CB -0.247 28.482 28.738 -0.016 0.000 0.918 270 Q HN 0.505 nan 8.270 nan 0.000 0.444 271 L N 0.756 121.968 121.223 -0.018 0.000 2.044 271 L HA -0.094 4.213 4.340 -0.054 0.000 0.205 271 L C 2.271 179.137 176.870 -0.007 0.000 1.075 271 L CA 1.635 56.469 54.840 -0.010 0.000 0.747 271 L CB -0.513 41.533 42.059 -0.021 0.000 0.903 271 L HN 0.031 nan 8.230 nan 0.000 0.435 272 R N 0.422 120.913 120.500 -0.014 0.000 2.096 272 R HA -0.173 4.135 4.340 -0.054 0.000 0.240 272 R C 2.167 178.462 176.300 -0.008 0.000 1.139 272 R CA 1.670 57.763 56.100 -0.012 0.000 0.952 272 R CB -0.584 29.706 30.300 -0.017 0.000 0.854 272 R HN 0.526 nan 8.270 nan 0.000 0.436 273 E N -0.049 120.146 120.200 -0.008 0.000 2.033 273 E HA -0.256 4.062 4.350 -0.054 0.000 0.199 273 E C 1.924 178.525 176.600 0.000 0.000 1.011 273 E CA 1.626 58.024 56.400 -0.005 0.000 0.815 273 E CB -0.177 29.520 29.700 -0.004 0.000 0.755 273 E HN 0.047 nan 8.360 nan 0.000 0.451 274 K N 0.941 121.344 120.400 0.005 0.000 2.063 274 K HA -0.129 4.159 4.320 -0.054 0.000 0.208 274 K C 1.986 178.591 176.600 0.008 0.000 1.048 274 K CA 1.505 57.799 56.287 0.013 0.000 0.928 274 K CB -0.185 32.328 32.500 0.023 0.000 0.713 274 K HN 0.080 nan 8.250 nan 0.000 0.442 275 M N -0.123 119.480 119.600 0.004 0.000 2.296 275 M HA -0.100 4.348 4.480 -0.054 0.000 0.265 275 M C 1.763 178.060 176.300 -0.006 0.000 1.064 275 M CA 1.503 56.803 55.300 -0.000 0.000 1.109 275 M CB -0.149 32.451 32.600 0.000 0.000 1.396 275 M HN 0.177 nan 8.290 nan 0.000 0.430 276 E N 0.177 120.373 120.200 -0.005 0.000 2.112 276 E HA -0.162 4.155 4.350 -0.054 0.000 0.190 276 E C 2.007 178.602 176.600 -0.008 0.000 0.979 276 E CA 0.854 57.250 56.400 -0.007 0.000 0.814 276 E CB -0.033 29.663 29.700 -0.007 0.000 0.762 276 E HN 0.570 nan 8.360 nan 0.000 0.460 277 Q N 0.200 119.996 119.800 -0.006 0.000 2.167 277 Q HA -0.069 4.239 4.340 -0.054 0.000 0.202 277 Q C 2.007 177.999 176.000 -0.013 0.000 0.970 277 Q CA 1.029 56.829 55.803 -0.006 0.000 0.855 277 Q CB -0.038 28.700 28.738 0.001 0.000 0.911 277 Q HN 0.298 nan 8.270 nan 0.000 0.438 278 M N 0.312 119.901 119.600 -0.017 0.000 2.446 278 M HA -0.124 4.324 4.480 -0.054 0.000 0.263 278 M C 0.351 176.627 176.300 -0.041 0.000 1.066 278 M CA 0.848 56.126 55.300 -0.035 0.000 1.087 278 M CB 0.197 32.776 32.600 -0.035 0.000 1.406 278 M HN 0.132 nan 8.290 nan 0.000 0.459 279 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 279 Q HA 0.000 4.308 4.340 -0.054 0.000 0.214 279 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 279 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481