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 3a9z_1_A DATA FIRST_RESID 18 DATA SEQUENCE RKVYMDYNAT TPLEPEVIQA VTEAMKEAWG NPSSSYVAGR KAKDIINTAR DATA SEQUENCE ASLAKMIGGK PQDIIFTSGG TESNNLVIHS TVRCFHEQQT LQXXXXXXXX DATA SEQUENCE XXXXTRPHFI TCTVEHDSIR LPLEHLVEDQ VAEVTFVPVS KVNGQVEVED DATA SEQUENCE ILAAVRPTTC LVTIMLANNE TGVIMPISEI SRRIKALNQI RAASGLPRVL DATA SEQUENCE VHTDAAQALG KRRVDVEDLG VDFLTIVGHK FYGPRIGALY VRGVGKLTPL DATA SEQUENCE YPMLFGGGQE RNFRPGTENT PMIAGLGKAA DLVSENCETY EAHMRDIRDY DATA SEQUENCE LEERLEAEFG KRIHLNSRFP GVERLPNTCN FSIQGSQLRG YMVLAQCQTL DATA SEQUENCE LASVGASCHS DHEDRPSPVL LSCGIPVDVA RNAVRLSVGR STTRAEVDLI DATA SEQUENCE VQDLKQAVNQ LEGPV 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.331 176.300 0.051 0.000 0.893 18 R CA 0.000 56.125 56.100 0.041 0.000 0.921 18 R CB 0.000 30.320 30.300 0.034 0.000 0.687 19 K N 0.898 121.332 120.400 0.056 0.000 2.126 19 K HA 0.653 4.972 4.320 -0.002 0.000 0.257 19 K C -0.450 176.206 176.600 0.094 0.000 1.007 19 K CA -0.433 55.896 56.287 0.071 0.000 0.928 19 K CB 1.747 34.291 32.500 0.073 0.000 1.013 19 K HN 0.160 nan 8.250 nan 0.000 0.473 20 V N 2.650 122.628 119.914 0.106 0.000 2.378 20 V HA 0.113 4.232 4.120 -0.002 0.000 0.288 20 V C -0.893 175.296 176.094 0.158 0.000 1.016 20 V CA -0.928 61.453 62.300 0.135 0.000 0.840 20 V CB 0.801 32.693 31.823 0.115 0.000 0.994 20 V HN 0.564 nan 8.190 nan 0.000 0.431 21 Y N 5.987 126.306 120.300 0.032 0.000 2.359 21 Y HA 0.506 5.055 4.550 -0.001 0.000 0.334 21 Y C 0.507 176.409 175.900 0.003 0.000 1.058 21 Y CA -0.239 57.825 58.100 -0.059 0.000 1.244 21 Y CB 1.127 39.466 38.460 -0.201 0.000 1.187 21 Y HN 0.604 nan 8.280 nan 0.000 0.510 22 M N 5.894 125.266 119.600 -0.380 0.000 3.402 22 M HA 0.130 4.609 4.480 -0.002 0.000 0.372 22 M C -0.889 175.160 176.300 -0.418 0.000 1.610 22 M CA 0.096 55.279 55.300 -0.195 0.000 0.650 22 M CB 0.563 33.165 32.600 0.005 0.000 1.421 22 M HN 0.572 nan 8.290 nan 0.000 0.493 23 D N -0.882 118.882 120.400 -1.060 0.000 2.908 23 D HA 0.180 4.819 4.640 -0.002 0.000 0.361 23 D C 0.491 176.516 176.300 -0.459 0.000 1.416 23 D CA -0.045 53.535 54.000 -0.699 0.000 0.796 23 D CB 0.334 40.702 40.800 -0.720 0.000 1.185 23 D HN 0.234 nan 8.370 nan 0.000 0.451 24 Y N 0.004 120.221 120.300 -0.138 0.000 2.403 24 Y HA -0.059 4.490 4.550 -0.001 0.000 0.291 24 Y C 1.872 177.788 175.900 0.028 0.000 1.143 24 Y CA 0.819 58.976 58.100 0.096 0.000 1.257 24 Y CB -0.118 38.412 38.460 0.117 0.000 0.984 24 Y HN 0.105 nan 8.280 nan 0.000 0.550 25 N N -0.411 118.367 118.700 0.131 0.000 2.459 25 N HA -0.065 4.674 4.740 -0.002 0.000 0.181 25 N C 1.758 177.290 175.510 0.037 0.000 1.046 25 N CA 0.942 54.035 53.050 0.072 0.000 0.904 25 N CB -0.231 38.291 38.487 0.058 0.000 0.964 25 N HN 0.384 nan 8.380 nan 0.000 0.444 26 A N -1.254 121.589 122.820 0.038 0.000 1.903 26 A HA 0.154 4.473 4.320 -0.002 0.000 0.213 26 A C 1.118 178.779 177.584 0.128 0.000 1.185 26 A CA 1.072 53.147 52.037 0.063 0.000 0.628 26 A CB 0.151 19.177 19.000 0.042 0.000 0.830 26 A HN 0.233 nan 8.150 nan 0.000 0.446 27 T N -1.917 112.720 114.554 0.138 0.000 2.770 27 T HA 0.486 4.835 4.350 -0.002 0.000 0.323 27 T C -1.345 173.394 174.700 0.064 0.000 1.683 27 T CA 0.110 62.310 62.100 0.167 0.000 1.024 27 T CB 1.170 70.182 68.868 0.240 0.000 1.557 27 T HN 0.627 nan 8.240 nan 0.000 0.494 28 T N 1.764 116.277 114.554 -0.069 0.000 2.887 28 T HA 0.848 5.197 4.350 -0.002 0.000 0.288 28 T C -2.806 171.708 174.700 -0.311 0.000 1.021 28 T CA -1.645 60.275 62.100 -0.299 0.000 1.000 28 T CB 1.688 70.098 68.868 -0.764 0.000 1.034 28 T HN 0.502 nan 8.240 nan 0.000 0.467 29 P HA 0.344 nan 4.420 nan 0.000 0.274 29 P C -0.515 176.768 177.300 -0.028 0.000 1.256 29 P CA -0.734 62.275 63.100 -0.152 0.000 0.795 29 P CB 0.779 32.426 31.700 -0.088 0.000 1.038 30 L N 0.918 122.154 121.223 0.023 0.000 2.349 30 L HA 0.226 4.565 4.340 -0.002 0.000 0.275 30 L C 1.269 178.226 176.870 0.144 0.000 1.115 30 L CA -0.560 54.330 54.840 0.083 0.000 0.820 30 L CB 0.096 42.174 42.059 0.032 0.000 1.135 30 L HN 0.319 nan 8.230 nan 0.000 0.445 31 E N 3.388 123.696 120.200 0.180 0.000 2.398 31 E HA 0.023 4.372 4.350 -0.002 0.000 0.263 31 E C -1.605 175.038 176.600 0.071 0.000 1.046 31 E CA -1.392 55.078 56.400 0.116 0.000 0.908 31 E CB 0.912 30.656 29.700 0.073 0.000 0.963 31 E HN 0.361 nan 8.360 nan 0.000 0.431 32 P HA -0.171 nan 4.420 nan 0.000 0.216 32 P C 0.622 177.944 177.300 0.036 0.000 1.150 32 P CA 1.393 64.515 63.100 0.037 0.000 0.843 32 P CB 0.316 32.033 31.700 0.029 0.000 0.787 33 E N -1.053 119.172 120.200 0.040 0.000 2.204 33 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 33 E C 1.942 178.569 176.600 0.045 0.000 0.989 33 E CA 0.692 57.116 56.400 0.041 0.000 0.824 33 E CB -0.925 28.802 29.700 0.045 0.000 0.756 33 E HN 0.052 nan 8.360 nan 0.000 0.477 34 V N 0.914 120.861 119.914 0.054 0.000 2.307 34 V HA -0.222 3.898 4.120 -0.002 0.000 0.245 34 V C 2.119 178.234 176.094 0.035 0.000 1.045 34 V CA 1.435 63.766 62.300 0.052 0.000 1.024 34 V CB -0.358 31.504 31.823 0.064 0.000 0.651 34 V HN 0.281 nan 8.190 nan 0.000 0.449 35 I N -0.048 120.541 120.570 0.031 0.000 2.194 35 I HA -0.366 3.803 4.170 -0.002 0.000 0.246 35 I C 2.652 178.781 176.117 0.020 0.000 1.093 35 I CA 2.164 63.476 61.300 0.020 0.000 1.355 35 I CB -0.444 37.568 38.000 0.018 0.000 1.046 35 I HN 0.433 nan 8.210 nan 0.000 0.413 36 Q N 1.148 120.963 119.800 0.024 0.000 2.084 36 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 36 Q C 2.338 178.352 176.000 0.024 0.000 0.978 36 Q CA 1.965 57.781 55.803 0.023 0.000 0.844 36 Q CB -0.109 28.644 28.738 0.024 0.000 0.898 36 Q HN 0.527 nan 8.270 nan 0.000 0.426 37 A N 0.040 122.876 122.820 0.027 0.000 1.908 37 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 37 A C 2.214 179.810 177.584 0.021 0.000 1.181 37 A CA 1.647 53.699 52.037 0.026 0.000 0.627 37 A CB -0.781 18.238 19.000 0.032 0.000 0.818 37 A HN 0.320 nan 8.150 nan 0.000 0.445 38 V N -0.413 119.511 119.914 0.016 0.000 2.358 38 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 38 V C 2.744 178.848 176.094 0.016 0.000 1.047 38 V CA 2.455 64.761 62.300 0.010 0.000 1.035 38 V CB -1.254 30.571 31.823 0.004 0.000 0.658 38 V HN 0.608 nan 8.190 nan 0.000 0.452 39 T N -0.305 114.259 114.554 0.017 0.000 2.708 39 T HA -0.203 4.146 4.350 -0.002 0.000 0.266 39 T C 1.819 176.536 174.700 0.029 0.000 1.037 39 T CA 1.758 63.870 62.100 0.019 0.000 1.146 39 T CB -0.249 68.628 68.868 0.015 0.000 0.865 39 T HN 0.591 nan 8.240 nan 0.000 0.435 40 E N 1.061 121.280 120.200 0.031 0.000 2.077 40 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 40 E C 2.555 179.185 176.600 0.051 0.000 0.989 40 E CA 0.977 57.401 56.400 0.039 0.000 0.800 40 E CB -0.232 29.488 29.700 0.034 0.000 0.746 40 E HN 0.472 nan 8.360 nan 0.000 0.452 41 A N 1.175 124.020 122.820 0.042 0.000 1.902 41 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 41 A C 2.176 179.808 177.584 0.080 0.000 1.181 41 A CA 1.386 53.451 52.037 0.048 0.000 0.623 41 A CB -0.471 18.543 19.000 0.023 0.000 0.818 41 A HN 0.146 nan 8.150 nan 0.000 0.443 42 M N -0.935 118.706 119.600 0.067 0.000 2.149 42 M HA -0.202 4.277 4.480 -0.002 0.000 0.261 42 M C 2.101 178.474 176.300 0.121 0.000 1.064 42 M CA 1.913 57.263 55.300 0.083 0.000 1.102 42 M CB -0.336 32.288 32.600 0.040 0.000 1.369 42 M HN 0.355 nan 8.290 nan 0.000 0.408 43 K N -0.605 119.858 120.400 0.105 0.000 2.137 43 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 43 K C 1.727 178.468 176.600 0.235 0.000 1.052 43 K CA 0.726 57.087 56.287 0.123 0.000 0.961 43 K CB 0.211 32.755 32.500 0.072 0.000 0.741 43 K HN 0.198 nan 8.250 nan 0.000 0.452 44 E N -0.605 119.713 120.200 0.197 0.000 2.431 44 E HA 0.104 4.454 4.350 -0.002 0.000 0.200 44 E C 0.100 176.769 176.600 0.115 0.000 0.995 44 E CA 0.225 56.731 56.400 0.177 0.000 0.915 44 E CB 1.353 31.108 29.700 0.092 0.000 0.930 44 E HN 0.137 nan 8.360 nan 0.000 0.496 45 A N 1.448 124.336 122.820 0.112 0.000 3.129 45 A HA 0.166 4.485 4.320 -0.002 0.000 0.282 45 A C 0.636 178.238 177.584 0.029 0.000 0.948 45 A CA -0.693 51.340 52.037 -0.008 0.000 1.027 45 A CB -0.837 18.162 19.000 -0.003 0.000 1.123 45 A HN 0.318 nan 8.150 nan 0.000 0.485 46 W N -0.229 121.082 121.300 0.018 0.000 3.139 46 W HA 0.285 4.945 4.660 -0.001 0.000 0.260 46 W C 0.334 176.871 176.519 0.031 0.000 1.312 46 W CA 0.090 57.446 57.345 0.018 0.000 1.606 46 W CB -0.737 28.733 29.460 0.017 0.000 1.118 46 W HN 0.447 nan 8.180 nan 0.000 0.675 47 G N 2.701 111.222 108.800 -0.465 0.000 2.554 47 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.238 47 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.238 47 G C -0.183 174.649 174.900 -0.114 0.000 1.259 47 G CA -0.456 44.390 45.100 -0.423 0.000 0.843 47 G HN 0.084 nan 8.290 nan 0.000 0.582 48 N N 1.536 120.202 118.700 -0.057 0.000 2.452 48 N HA 0.111 4.850 4.740 -0.002 0.000 0.266 48 N C -1.435 174.007 175.510 -0.113 0.000 1.209 48 N CA -1.744 51.281 53.050 -0.041 0.000 0.929 48 N CB 1.635 40.115 38.487 -0.012 0.000 1.063 48 N HN 0.004 nan 8.380 nan 0.000 0.472 49 P HA -0.011 nan 4.420 nan 0.000 0.225 49 P C 0.701 177.938 177.300 -0.106 0.000 1.148 49 P CA 0.916 63.961 63.100 -0.091 0.000 0.779 49 P CB 0.336 32.004 31.700 -0.052 0.000 0.780 50 S N -1.452 114.189 115.700 -0.100 0.000 2.561 50 S HA 0.053 4.522 4.470 -0.002 0.000 0.225 50 S C 0.898 175.391 174.600 -0.177 0.000 0.977 50 S CA 0.308 58.445 58.200 -0.105 0.000 0.926 50 S CB -0.511 62.649 63.200 -0.067 0.000 0.769 50 S HN 0.148 nan 8.310 nan 0.000 0.533 51 S N 1.966 117.490 115.700 -0.294 0.000 2.565 51 S HA 0.189 4.658 4.470 -0.002 0.000 0.276 51 S C 0.487 174.729 174.600 -0.596 0.000 1.326 51 S CA -0.427 57.439 58.200 -0.556 0.000 1.045 51 S CB 1.121 63.696 63.200 -1.042 0.000 0.918 51 S HN 0.200 nan 8.310 nan 0.000 0.505 52 S N 3.155 118.532 115.700 -0.538 0.000 3.812 52 S HA 0.389 4.858 4.470 -0.002 0.000 0.195 52 S C -0.799 173.705 174.600 -0.160 0.000 1.460 52 S CA -0.519 57.523 58.200 -0.265 0.000 1.052 52 S CB -1.023 62.119 63.200 -0.097 0.000 1.385 52 S HN 0.653 nan 8.310 nan 0.000 0.490 53 Y N -4.548 115.724 120.300 -0.047 0.000 2.741 53 Y HA 0.414 4.963 4.550 -0.001 0.000 0.339 53 Y C 0.476 176.333 175.900 -0.071 0.000 1.226 53 Y CA -1.403 56.666 58.100 -0.051 0.000 1.072 53 Y CB -0.120 38.309 38.460 -0.051 0.000 1.331 53 Y HN -0.228 nan 8.280 nan 0.000 0.453 54 V N 0.946 120.976 119.914 0.194 0.000 2.392 54 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 54 V C 2.398 178.510 176.094 0.031 0.000 1.059 54 V CA 2.869 65.211 62.300 0.069 0.000 1.051 54 V CB -1.220 30.626 31.823 0.039 0.000 0.658 54 V HN 1.022 nan 8.190 nan 0.000 0.455 55 A N 0.470 123.351 122.820 0.102 0.000 1.873 55 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 55 A C 2.422 179.910 177.584 -0.161 0.000 1.193 55 A CA 2.252 54.233 52.037 -0.093 0.000 0.629 55 A CB -1.272 17.671 19.000 -0.094 0.000 0.826 55 A HN 0.542 nan 8.150 nan 0.000 0.447 56 G N -1.369 107.322 108.800 -0.183 0.000 2.421 56 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.217 56 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.217 56 G C 1.764 176.559 174.900 -0.175 0.000 1.143 56 G CA 0.766 45.706 45.100 -0.267 0.000 0.784 56 G HN 0.537 nan 8.290 nan 0.000 0.541 57 R N 0.061 120.480 120.500 -0.136 0.000 2.092 57 R HA 0.042 4.381 4.340 -0.002 0.000 0.231 57 R C 2.494 178.755 176.300 -0.066 0.000 1.119 57 R CA 1.301 57.349 56.100 -0.085 0.000 0.970 57 R CB -0.173 30.092 30.300 -0.058 0.000 0.864 57 R HN 0.327 nan 8.270 nan 0.000 0.440 58 K N 0.571 120.929 120.400 -0.070 0.000 2.097 58 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 58 K C 1.939 178.504 176.600 -0.057 0.000 1.049 58 K CA 1.502 57.755 56.287 -0.057 0.000 0.933 58 K CB -0.072 32.389 32.500 -0.065 0.000 0.717 58 K HN 0.148 nan 8.250 nan 0.000 0.442 59 A N 1.321 124.092 122.820 -0.082 0.000 1.898 59 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 59 A C 2.025 179.581 177.584 -0.047 0.000 1.181 59 A CA 1.744 53.742 52.037 -0.064 0.000 0.620 59 A CB -0.484 18.469 19.000 -0.078 0.000 0.819 59 A HN 0.406 nan 8.150 nan 0.000 0.442 60 K N -0.283 120.087 120.400 -0.050 0.000 2.103 60 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 60 K C 1.224 177.821 176.600 -0.005 0.000 1.048 60 K CA 1.769 58.040 56.287 -0.026 0.000 0.930 60 K CB -0.184 32.295 32.500 -0.035 0.000 0.716 60 K HN 0.380 nan 8.250 nan 0.000 0.444 61 D N 0.773 121.167 120.400 -0.011 0.000 2.117 61 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 61 D C 1.904 178.212 176.300 0.014 0.000 0.987 61 D CA 1.078 55.081 54.000 0.004 0.000 0.829 61 D CB -0.087 40.711 40.800 -0.002 0.000 0.961 61 D HN 0.296 nan 8.370 nan 0.000 0.460 62 I N 0.730 121.301 120.570 0.001 0.000 2.226 62 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 62 I C 2.384 178.506 176.117 0.008 0.000 1.100 62 I CA 0.805 62.107 61.300 0.003 0.000 1.374 62 I CB -0.186 37.806 38.000 -0.013 0.000 1.057 62 I HN -0.014 nan 8.210 nan 0.000 0.413 63 I N 0.817 121.385 120.570 -0.004 0.000 2.179 63 I HA -0.321 3.848 4.170 -0.002 0.000 0.242 63 I C 2.242 178.441 176.117 0.137 0.000 1.088 63 I CA 1.342 62.648 61.300 0.010 0.000 1.357 63 I CB -0.528 37.471 38.000 -0.003 0.000 1.051 63 I HN 0.302 nan 8.210 nan 0.000 0.409 64 N N 0.376 119.139 118.700 0.105 0.000 2.120 64 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 64 N C 1.860 177.439 175.510 0.115 0.000 1.024 64 N CA 1.839 54.958 53.050 0.114 0.000 0.852 64 N CB -0.661 37.866 38.487 0.066 0.000 1.003 64 N HN 0.304 nan 8.380 nan 0.000 0.424 65 T N 0.936 115.543 114.554 0.088 0.000 2.746 65 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 65 T C 1.950 176.722 174.700 0.120 0.000 1.039 65 T CA 1.296 63.446 62.100 0.083 0.000 1.142 65 T CB -0.316 68.588 68.868 0.059 0.000 0.866 65 T HN 0.337 nan 8.240 nan 0.000 0.444 66 A N 1.551 124.461 122.820 0.151 0.000 1.933 66 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 66 A C 2.293 180.089 177.584 0.353 0.000 1.175 66 A CA 1.589 53.761 52.037 0.226 0.000 0.628 66 A CB -0.554 18.553 19.000 0.178 0.000 0.814 66 A HN 0.397 nan 8.150 nan 0.000 0.444 67 R N -0.443 120.291 120.500 0.390 0.000 2.096 67 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 67 R C 2.243 178.609 176.300 0.110 0.000 1.127 67 R CA 1.318 57.559 56.100 0.234 0.000 0.968 67 R CB -0.339 30.067 30.300 0.177 0.000 0.861 67 R HN 0.450 nan 8.270 nan 0.000 0.440 68 A N -0.134 122.750 122.820 0.108 0.000 1.969 68 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 68 A C 2.126 179.751 177.584 0.068 0.000 1.169 68 A CA 1.600 53.678 52.037 0.068 0.000 0.635 68 A CB -0.293 18.741 19.000 0.058 0.000 0.810 68 A HN 0.380 nan 8.150 nan 0.000 0.445 69 S N -0.226 115.533 115.700 0.098 0.000 2.368 69 S HA -0.105 4.364 4.470 -0.002 0.000 0.225 69 S C 1.745 176.395 174.600 0.084 0.000 1.030 69 S CA 1.482 59.737 58.200 0.092 0.000 0.999 69 S CB -0.350 62.922 63.200 0.120 0.000 0.844 69 S HN 0.390 nan 8.310 nan 0.000 0.459 70 L N 1.536 122.828 121.223 0.114 0.000 2.093 70 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 70 L C 2.585 179.467 176.870 0.018 0.000 1.085 70 L CA 1.518 56.407 54.840 0.082 0.000 0.755 70 L CB -1.013 41.110 42.059 0.107 0.000 0.904 70 L HN 0.289 nan 8.230 nan 0.000 0.435 71 A N -0.648 122.184 122.820 0.021 0.000 1.902 71 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 71 A C 2.433 180.003 177.584 -0.022 0.000 1.181 71 A CA 2.004 54.044 52.037 0.005 0.000 0.623 71 A CB -0.513 18.501 19.000 0.023 0.000 0.818 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 K N -0.750 119.644 120.400 -0.009 0.000 2.057 72 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 72 K C 2.144 178.716 176.600 -0.047 0.000 1.049 72 K CA 1.693 57.967 56.287 -0.022 0.000 0.931 72 K CB -0.283 32.214 32.500 -0.004 0.000 0.714 72 K HN 0.515 nan 8.250 nan 0.000 0.440 73 M N 1.384 120.954 119.600 -0.049 0.000 2.144 73 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 73 M C 1.624 177.851 176.300 -0.121 0.000 1.067 73 M CA 1.795 57.041 55.300 -0.090 0.000 1.095 73 M CB -0.156 32.371 32.600 -0.122 0.000 1.365 73 M HN 0.355 nan 8.290 nan 0.000 0.406 74 I N -4.059 116.432 120.570 -0.131 0.000 3.976 74 I HA 0.440 4.609 4.170 -0.002 0.000 0.337 74 I C 1.008 177.009 176.117 -0.193 0.000 1.359 74 I CA 0.391 61.583 61.300 -0.180 0.000 1.098 74 I CB -0.199 37.659 38.000 -0.237 0.000 1.027 74 I HN 0.439 nan 8.210 nan 0.000 0.394 75 G N 1.217 109.937 108.800 -0.134 0.000 2.137 75 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.237 75 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.237 75 G C 0.351 175.183 174.900 -0.114 0.000 1.002 75 G CA -0.068 44.964 45.100 -0.113 0.000 0.702 75 G HN 0.849 nan 8.290 nan 0.000 0.515 76 G N -0.996 107.739 108.800 -0.109 0.000 2.938 76 G HA2 0.711 4.670 3.960 -0.002 0.000 0.258 76 G HA3 0.711 4.670 3.960 -0.002 0.000 0.258 76 G C -0.310 174.608 174.900 0.030 0.000 1.356 76 G CA -0.746 44.335 45.100 -0.031 0.000 1.052 76 G HN 0.372 nan 8.290 nan 0.000 0.550 77 K N 0.155 120.606 120.400 0.086 0.000 2.208 77 K HA 0.338 4.657 4.320 -0.002 0.000 0.247 77 K C -1.832 174.795 176.600 0.045 0.000 0.953 77 K CA -1.678 54.638 56.287 0.048 0.000 0.837 77 K CB 2.814 35.337 32.500 0.038 0.000 1.131 77 K HN 0.023 nan 8.250 nan 0.000 0.431 78 P HA -0.276 nan 4.420 nan 0.000 0.216 78 P C 1.014 178.315 177.300 0.002 0.000 1.153 78 P CA 1.358 64.469 63.100 0.019 0.000 0.858 78 P CB 0.176 31.893 31.700 0.029 0.000 0.789 79 Q N -0.784 119.020 119.800 0.006 0.000 2.439 79 Q HA -0.145 4.194 4.340 -0.002 0.000 0.211 79 Q C 0.338 176.314 176.000 -0.041 0.000 0.978 79 Q CA 1.404 57.205 55.803 -0.002 0.000 0.897 79 Q CB -0.914 27.827 28.738 0.005 0.000 0.956 79 Q HN 0.265 nan 8.270 nan 0.000 0.483 80 D N 0.364 120.735 120.400 -0.048 0.000 2.342 80 D HA 0.207 4.847 4.640 -0.002 0.000 0.221 80 D C -0.172 176.053 176.300 -0.124 0.000 1.101 80 D CA 0.015 53.936 54.000 -0.132 0.000 0.837 80 D CB 0.441 41.172 40.800 -0.114 0.000 0.938 80 D HN 0.182 nan 8.370 nan 0.000 0.508 81 I N 1.466 121.977 120.570 -0.099 0.000 2.378 81 I HA 0.354 4.523 4.170 -0.002 0.000 0.291 81 I C 0.078 176.039 176.117 -0.260 0.000 0.992 81 I CA -0.708 60.494 61.300 -0.164 0.000 1.154 81 I CB 1.575 39.439 38.000 -0.227 0.000 1.315 81 I HN -0.244 nan 8.210 nan 0.000 0.448 82 I N 6.099 126.527 120.570 -0.237 0.000 2.410 82 I HA 0.304 4.473 4.170 -0.002 0.000 0.286 82 I C -0.497 175.524 176.117 -0.160 0.000 1.009 82 I CA -0.588 60.618 61.300 -0.157 0.000 1.111 82 I CB 1.414 39.382 38.000 -0.053 0.000 1.262 82 I HN 0.204 nan 8.210 nan 0.000 0.443 83 F N 4.372 124.370 119.950 0.080 0.000 2.471 83 F HA 0.353 4.879 4.527 -0.001 0.000 0.353 83 F C 1.153 176.990 175.800 0.062 0.000 1.113 83 F CA -0.091 57.953 58.000 0.073 0.000 1.262 83 F CB 0.906 39.945 39.000 0.065 0.000 1.146 83 F HN 0.446 nan 8.300 nan 0.000 0.578 84 T N -2.582 112.122 114.554 0.250 0.000 2.804 84 T HA 0.347 4.696 4.350 -0.002 0.000 0.290 84 T C 0.647 175.423 174.700 0.125 0.000 1.099 84 T CA -0.165 62.024 62.100 0.148 0.000 1.011 84 T CB 1.210 70.139 68.868 0.102 0.000 1.291 84 T HN 0.435 nan 8.240 nan 0.000 0.523 85 S N -1.022 114.725 115.700 0.078 0.000 2.561 85 S HA 0.525 4.994 4.470 -0.002 0.000 0.225 85 S C 1.120 175.754 174.600 0.056 0.000 0.977 85 S CA 0.261 58.494 58.200 0.055 0.000 0.926 85 S CB -0.857 62.361 63.200 0.031 0.000 0.769 85 S HN 1.768 nan 8.310 nan 0.000 0.533 86 G N -0.772 108.073 108.800 0.075 0.000 2.341 86 G HA2 0.402 4.361 3.960 -0.002 0.000 0.293 86 G HA3 0.402 4.361 3.960 -0.002 0.000 0.293 86 G C 0.392 175.340 174.900 0.081 0.000 1.298 86 G CA -0.236 44.914 45.100 0.083 0.000 0.868 86 G HN 0.388 nan 8.290 nan 0.000 0.540 87 G N -0.862 107.986 108.800 0.080 0.000 2.418 87 G HA2 0.027 3.987 3.960 -0.002 0.000 0.217 87 G HA3 0.027 3.987 3.960 -0.002 0.000 0.217 87 G C 1.794 176.718 174.900 0.039 0.000 1.158 87 G CA 2.584 47.714 45.100 0.050 0.000 0.771 87 G HN 1.004 nan 8.290 nan 0.000 0.545 88 T N 0.318 114.901 114.554 0.048 0.000 2.665 88 T HA -0.153 4.197 4.350 -0.002 0.000 0.268 88 T C 2.106 176.826 174.700 0.034 0.000 1.035 88 T CA 1.666 63.802 62.100 0.059 0.000 1.151 88 T CB -0.186 68.727 68.868 0.076 0.000 0.862 88 T HN 0.567 nan 8.240 nan 0.000 0.438 89 E N 0.461 120.679 120.200 0.029 0.000 2.047 89 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 89 E C 2.408 179.014 176.600 0.009 0.000 0.987 89 E CA 1.210 57.618 56.400 0.013 0.000 0.799 89 E CB -0.083 29.628 29.700 0.019 0.000 0.752 89 E HN 0.347 nan 8.360 nan 0.000 0.449 90 S N 1.085 116.804 115.700 0.031 0.000 2.359 90 S HA -0.164 4.305 4.470 -0.002 0.000 0.224 90 S C 1.711 176.297 174.600 -0.024 0.000 1.035 90 S CA 1.324 59.540 58.200 0.027 0.000 1.018 90 S CB -0.398 62.849 63.200 0.079 0.000 0.876 90 S HN 0.323 nan 8.310 nan 0.000 0.448 91 N N 1.774 120.473 118.700 -0.003 0.000 2.084 91 N HA -0.003 4.736 4.740 -0.002 0.000 0.190 91 N C 1.481 176.930 175.510 -0.101 0.000 1.030 91 N CA 0.852 53.870 53.050 -0.053 0.000 0.849 91 N CB -0.715 37.796 38.487 0.039 0.000 1.012 91 N HN 0.450 nan 8.380 nan 0.000 0.423 92 N N 0.693 119.364 118.700 -0.048 0.000 2.166 92 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 92 N C 1.721 177.202 175.510 -0.049 0.000 1.019 92 N CA 0.546 53.566 53.050 -0.050 0.000 0.856 92 N CB -0.089 38.376 38.487 -0.037 0.000 0.993 92 N HN 0.122 nan 8.380 nan 0.000 0.426 93 L N 1.351 122.541 121.223 -0.056 0.000 2.056 93 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 93 L C 2.073 178.898 176.870 -0.076 0.000 1.078 93 L CA 1.278 56.101 54.840 -0.028 0.000 0.749 93 L CB -0.487 41.559 42.059 -0.023 0.000 0.901 93 L HN -0.128 nan 8.230 nan 0.000 0.433 94 V N -0.175 119.592 119.914 -0.246 0.000 2.407 94 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 94 V C 2.495 178.403 176.094 -0.310 0.000 1.055 94 V CA 2.112 64.122 62.300 -0.484 0.000 1.049 94 V CB -0.521 30.764 31.823 -0.896 0.000 0.662 94 V HN 0.429 nan 8.190 nan 0.000 0.455 95 I N -0.339 120.116 120.570 -0.191 0.000 2.163 95 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 95 I C 2.578 178.718 176.117 0.039 0.000 1.081 95 I CA 2.034 63.280 61.300 -0.089 0.000 1.353 95 I CB -0.549 37.321 38.000 -0.217 0.000 1.054 95 I HN 0.392 nan 8.210 nan 0.000 0.407 96 H N 0.384 119.427 119.070 -0.045 0.000 2.319 96 H HA -0.219 4.336 4.556 -0.001 0.000 0.297 96 H C 2.462 177.823 175.328 0.054 0.000 1.097 96 H CA 2.229 58.289 56.048 0.021 0.000 1.285 96 H CB -0.198 29.577 29.762 0.023 0.000 1.368 96 H HN 0.172 nan 8.280 nan 0.000 0.495 97 S N -1.322 114.406 115.700 0.047 0.000 2.383 97 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 97 S C 2.114 176.730 174.600 0.026 0.000 1.030 97 S CA 1.835 60.073 58.200 0.063 0.000 1.002 97 S CB -0.637 62.636 63.200 0.123 0.000 0.829 97 S HN 0.683 nan 8.310 nan 0.000 0.467 98 T N 1.495 116.045 114.554 -0.007 0.000 2.746 98 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 98 T C 1.827 176.481 174.700 -0.077 0.000 1.039 98 T CA 1.462 63.553 62.100 -0.015 0.000 1.142 98 T CB -0.486 68.381 68.868 -0.002 0.000 0.866 98 T HN 0.274 nan 8.240 nan 0.000 0.444 99 V N 1.686 121.570 119.914 -0.050 0.000 2.287 99 V HA -0.178 3.941 4.120 -0.002 0.000 0.248 99 V C 2.690 178.577 176.094 -0.345 0.000 1.053 99 V CA 1.695 63.885 62.300 -0.184 0.000 1.027 99 V CB -0.557 31.218 31.823 -0.080 0.000 0.646 99 V HN 0.236 nan 8.190 nan 0.000 0.447 100 R N 0.095 120.396 120.500 -0.332 0.000 2.081 100 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 100 R C 2.303 178.263 176.300 -0.566 0.000 1.131 100 R CA 2.236 58.081 56.100 -0.425 0.000 0.960 100 R CB -1.714 28.261 30.300 -0.543 0.000 0.856 100 R HN 0.579 nan 8.270 nan 0.000 0.436 101 C N -0.275 118.760 119.300 -0.441 0.000 2.432 101 C HA -0.078 4.381 4.460 -0.002 0.000 0.277 101 C C 2.558 177.521 174.990 -0.045 0.000 1.249 101 C CA 0.844 59.751 59.018 -0.185 0.000 1.725 101 C CB -1.567 26.289 27.740 0.194 0.000 2.028 101 C HN 0.601 nan 8.230 nan 0.000 0.477 102 F N 1.010 120.824 119.950 -0.226 0.000 2.095 102 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 102 F C 2.327 178.070 175.800 -0.095 0.000 1.104 102 F CA 2.452 60.343 58.000 -0.182 0.000 1.232 102 F CB -0.890 37.944 39.000 -0.275 0.000 0.987 102 F HN 0.454 nan 8.300 nan 0.000 0.475 103 H N -0.574 118.516 119.070 0.034 0.000 2.352 103 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 103 H C 2.140 177.375 175.328 -0.154 0.000 1.097 103 H CA 1.188 57.181 56.048 -0.092 0.000 1.311 103 H CB -0.116 29.625 29.762 -0.034 0.000 1.377 103 H HN 0.300 nan 8.280 nan 0.000 0.504 104 E N 0.820 120.988 120.200 -0.053 0.000 2.077 104 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 104 E C 2.191 178.770 176.600 -0.034 0.000 0.989 104 E CA 0.801 57.173 56.400 -0.047 0.000 0.800 104 E CB -0.176 29.496 29.700 -0.047 0.000 0.746 104 E HN 0.594 nan 8.360 nan 0.000 0.452 105 Q N 0.613 120.375 119.800 -0.064 0.000 2.084 105 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 105 Q C 2.240 178.158 176.000 -0.137 0.000 0.978 105 Q CA 1.244 56.999 55.803 -0.080 0.000 0.844 105 Q CB 0.126 28.811 28.738 -0.089 0.000 0.898 105 Q HN 0.302 nan 8.270 nan 0.000 0.426 106 Q N -0.638 119.023 119.800 -0.233 0.000 2.050 106 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 106 Q C 2.162 178.093 176.000 -0.116 0.000 0.980 106 Q CA 1.897 57.567 55.803 -0.221 0.000 0.840 106 Q CB -0.213 28.349 28.738 -0.292 0.000 0.898 106 Q HN 0.405 nan 8.270 nan 0.000 0.424 107 T N 2.063 116.566 114.554 -0.086 0.000 2.622 107 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 107 T C 1.963 176.640 174.700 -0.039 0.000 1.047 107 T CA 1.085 63.154 62.100 -0.053 0.000 1.159 107 T CB -0.342 68.505 68.868 -0.034 0.000 0.863 107 T HN 0.199 nan 8.240 nan 0.000 0.422 108 L N 1.070 122.275 121.223 -0.030 0.000 2.187 108 L HA -0.084 4.256 4.340 -0.002 0.000 0.213 108 L C 2.218 179.073 176.870 -0.025 0.000 1.100 108 L CA 0.941 55.772 54.840 -0.015 0.000 0.765 108 L CB -1.485 40.575 42.059 0.001 0.000 0.904 108 L HN 0.420 nan 8.230 nan 0.000 0.437 123 R N 3.094 123.755 120.500 0.269 0.000 2.438 123 R HA 0.403 4.742 4.340 -0.002 0.000 0.287 123 R C -2.471 173.675 176.300 -0.256 0.000 1.077 123 R CA -1.513 54.667 56.100 0.133 0.000 1.034 123 R CB 0.618 30.965 30.300 0.079 0.000 0.993 123 R HN 0.362 nan 8.270 nan 0.000 0.459 124 P HA -0.031 nan 4.420 nan 0.000 0.274 124 P C -1.188 175.818 177.300 -0.489 0.000 1.237 124 P CA 0.119 62.439 63.100 -1.301 0.000 0.793 124 P CB 0.959 31.887 31.700 -1.287 0.000 0.977 125 H N 1.522 120.241 119.070 -0.584 0.000 2.572 125 H HA 0.467 5.022 4.556 -0.002 0.000 0.359 125 H C -1.451 173.633 175.328 -0.406 0.000 1.134 125 H CA -0.702 55.169 56.048 -0.294 0.000 1.187 125 H CB 0.908 30.557 29.762 -0.189 0.000 1.597 125 H HN 0.223 nan 8.280 nan 0.000 0.524 126 F N 3.519 123.007 119.950 -0.770 0.000 2.546 126 F HA 0.474 5.000 4.527 -0.001 0.000 0.320 126 F C -0.003 175.305 175.800 -0.821 0.000 1.076 126 F CA -0.761 56.867 58.000 -0.620 0.000 0.928 126 F CB 1.879 40.622 39.000 -0.428 0.000 1.189 126 F HN 0.324 nan 8.300 nan 0.000 0.465 127 I N 1.674 122.070 120.570 -0.291 0.000 2.465 127 I HA 0.465 4.634 4.170 -0.002 0.000 0.291 127 I C -0.109 175.921 176.117 -0.144 0.000 1.014 127 I CA -0.144 61.016 61.300 -0.233 0.000 1.093 127 I CB 2.201 40.140 38.000 -0.102 0.000 1.267 127 I HN 0.621 nan 8.210 nan 0.000 0.431 128 T N 4.367 118.807 114.554 -0.191 0.000 2.590 128 T HA 0.577 4.926 4.350 -0.002 0.000 0.282 128 T C -1.061 173.626 174.700 -0.022 0.000 0.989 128 T CA -0.419 61.624 62.100 -0.096 0.000 1.091 128 T CB 1.345 70.135 68.868 -0.129 0.000 1.460 128 T HN 0.801 nan 8.240 nan 0.000 0.499 129 C N 0.185 119.519 119.300 0.056 0.000 2.822 129 C HA 0.819 5.278 4.460 -0.002 0.000 0.341 129 C C 1.905 177.003 174.990 0.180 0.000 1.301 129 C CA 0.341 59.416 59.018 0.095 0.000 1.706 129 C CB 0.513 28.285 27.740 0.053 0.000 2.178 129 C HN 0.999 nan 8.230 nan 0.000 0.481 130 T N -1.192 113.447 114.554 0.141 0.000 3.129 130 T HA 0.073 4.422 4.350 -0.002 0.000 0.251 130 T C 0.727 175.469 174.700 0.071 0.000 1.117 130 T CA 0.948 63.121 62.100 0.121 0.000 1.034 130 T CB -0.686 68.224 68.868 0.070 0.000 0.968 130 T HN 1.683 nan 8.240 nan 0.000 0.526 131 V N -2.580 117.378 119.914 0.073 0.000 3.070 131 V HA 0.427 4.546 4.120 -0.002 0.000 0.345 131 V C 0.071 176.217 176.094 0.087 0.000 1.403 131 V CA -1.001 61.335 62.300 0.061 0.000 1.155 131 V CB -0.115 31.726 31.823 0.031 0.000 1.140 131 V HN 0.132 nan 8.190 nan 0.000 0.505 132 E N 1.290 121.558 120.200 0.113 0.000 2.409 132 E HA 0.139 4.488 4.350 -0.002 0.000 0.257 132 E C 0.038 176.737 176.600 0.165 0.000 1.150 132 E CA -0.086 56.397 56.400 0.139 0.000 0.942 132 E CB 0.555 30.349 29.700 0.157 0.000 0.979 132 E HN 0.617 nan 8.360 nan 0.000 0.447 133 H N 1.523 120.639 119.070 0.077 0.000 2.836 133 H HA -0.076 4.479 4.556 -0.002 0.000 0.368 133 H C 0.337 175.717 175.328 0.087 0.000 1.164 133 H CA 0.109 56.201 56.048 0.073 0.000 1.425 133 H CB 0.853 30.650 29.762 0.057 0.000 1.414 133 H HN 0.365 nan 8.280 nan 0.000 0.614 134 D N 1.644 121.893 120.400 -0.251 0.000 2.221 134 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 134 D C 1.925 178.268 176.300 0.072 0.000 0.982 134 D CA 1.743 55.684 54.000 -0.098 0.000 0.857 134 D CB -0.117 40.571 40.800 -0.187 0.000 0.934 134 D HN 0.562 nan 8.370 nan 0.000 0.475 135 S N -0.860 115.021 115.700 0.301 0.000 2.603 135 S HA 0.034 4.503 4.470 -0.002 0.000 0.220 135 S C 1.629 176.319 174.600 0.150 0.000 0.967 135 S CA 0.023 58.368 58.200 0.241 0.000 0.920 135 S CB 0.215 63.596 63.200 0.300 0.000 0.773 135 S HN 0.116 nan 8.310 nan 0.000 0.529 136 I N 1.001 121.669 120.570 0.163 0.000 3.443 136 I HA 0.243 4.412 4.170 -0.002 0.000 0.277 136 I C 2.619 178.800 176.117 0.106 0.000 1.169 136 I CA 0.264 61.627 61.300 0.106 0.000 1.419 136 I CB -0.745 37.337 38.000 0.138 0.000 1.331 136 I HN 0.314 nan 8.210 nan 0.000 0.458 137 R N 1.466 122.054 120.500 0.147 0.000 2.073 137 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 137 R C 2.307 178.687 176.300 0.132 0.000 1.134 137 R CA 1.509 57.724 56.100 0.192 0.000 0.952 137 R CB -0.164 30.201 30.300 0.109 0.000 0.850 137 R HN 0.236 nan 8.270 nan 0.000 0.433 138 L N 0.782 122.045 121.223 0.068 0.000 2.056 138 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 138 L C -0.662 176.243 176.870 0.058 0.000 1.078 138 L CA 0.891 55.758 54.840 0.045 0.000 0.749 138 L CB -1.221 40.849 42.059 0.017 0.000 0.901 138 L HN 0.270 nan 8.230 nan 0.000 0.433 139 P HA -0.170 nan 4.420 nan 0.000 0.217 139 P C 1.923 179.233 177.300 0.016 0.000 1.150 139 P CA 1.449 64.557 63.100 0.014 0.000 0.832 139 P CB 0.086 31.765 31.700 -0.035 0.000 0.787 140 L N -0.167 121.044 121.223 -0.019 0.000 2.056 140 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 140 L C 2.682 179.623 176.870 0.118 0.000 1.078 140 L CA 1.553 56.350 54.840 -0.070 0.000 0.749 140 L CB -0.935 41.059 42.059 -0.107 0.000 0.901 140 L HN -0.020 nan 8.230 nan 0.000 0.433 141 E N -0.843 119.484 120.200 0.212 0.000 2.110 141 E HA -0.285 4.064 4.350 -0.002 0.000 0.193 141 E C 2.006 178.671 176.600 0.108 0.000 0.988 141 E CA 1.397 57.889 56.400 0.154 0.000 0.804 141 E CB -0.172 29.551 29.700 0.038 0.000 0.745 141 E HN 0.534 nan 8.360 nan 0.000 0.458 142 H N 0.972 120.050 119.070 0.014 0.000 2.353 142 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 142 H C 1.998 177.331 175.328 0.008 0.000 1.090 142 H CA 1.447 57.498 56.048 0.006 0.000 1.327 142 H CB -0.171 29.592 29.762 0.000 0.000 1.383 142 H HN 0.040 nan 8.280 nan 0.000 0.508 143 L N -0.328 120.875 121.223 -0.032 0.000 2.079 143 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 143 L C 2.454 179.282 176.870 -0.070 0.000 1.081 143 L CA 1.052 55.836 54.840 -0.093 0.000 0.752 143 L CB -0.389 41.621 42.059 -0.082 0.000 0.896 143 L HN 0.261 nan 8.230 nan 0.000 0.433 144 V N -0.272 119.633 119.914 -0.016 0.000 2.379 144 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 144 V C 2.303 178.388 176.094 -0.015 0.000 1.044 144 V CA 1.579 63.891 62.300 0.020 0.000 1.036 144 V CB -0.423 31.455 31.823 0.092 0.000 0.664 144 V HN 0.443 nan 8.190 nan 0.000 0.453 145 E N 0.187 120.363 120.200 -0.041 0.000 2.118 145 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 145 E C 1.368 177.913 176.600 -0.090 0.000 0.992 145 E CA 1.496 57.863 56.400 -0.054 0.000 0.804 145 E CB -0.161 29.510 29.700 -0.048 0.000 0.741 145 E HN 0.536 nan 8.360 nan 0.000 0.458 146 D N -0.035 120.262 120.400 -0.172 0.000 2.328 146 D HA 0.006 4.645 4.640 -0.002 0.000 0.226 146 D C -0.158 176.099 176.300 -0.072 0.000 1.066 146 D CA 0.177 54.084 54.000 -0.156 0.000 0.861 146 D CB 0.181 40.812 40.800 -0.283 0.000 0.912 146 D HN 0.065 nan 8.370 nan 0.000 0.521 147 Q N -1.251 118.524 119.800 -0.041 0.000 2.480 147 Q HA -0.187 4.152 4.340 -0.002 0.000 0.265 147 Q C 0.967 176.982 176.000 0.024 0.000 1.072 147 Q CA 0.122 55.925 55.803 0.000 0.000 1.018 147 Q CB -1.696 27.045 28.738 0.006 0.000 1.433 147 Q HN 0.212 nan 8.270 nan 0.000 0.513 148 V N -1.707 118.218 119.914 0.018 0.000 2.725 148 V HA 0.211 4.330 4.120 -0.002 0.000 0.247 148 V C 0.867 177.019 176.094 0.098 0.000 1.058 148 V CA 1.544 63.889 62.300 0.074 0.000 1.080 148 V CB 0.419 32.286 31.823 0.072 0.000 0.713 148 V HN 0.525 nan 8.190 nan 0.000 0.465 149 A N -0.745 122.118 122.820 0.072 0.000 2.583 149 A HA 0.730 5.049 4.320 -0.002 0.000 0.289 149 A C -1.099 176.542 177.584 0.095 0.000 1.151 149 A CA -0.698 51.398 52.037 0.099 0.000 0.695 149 A CB 1.355 20.489 19.000 0.224 0.000 1.290 149 A HN 0.239 nan 8.150 nan 0.000 0.419 150 E N -0.375 119.903 120.200 0.130 0.000 2.207 150 E HA 0.640 4.989 4.350 -0.002 0.000 0.270 150 E C -1.474 175.235 176.600 0.183 0.000 0.927 150 E CA -0.867 55.631 56.400 0.162 0.000 0.799 150 E CB 2.390 32.202 29.700 0.186 0.000 1.172 150 E HN 0.359 nan 8.360 nan 0.000 0.404 151 V N 1.555 121.533 119.914 0.105 0.000 2.733 151 V HA 0.259 4.378 4.120 -0.002 0.000 0.306 151 V C -0.595 175.424 176.094 -0.124 0.000 1.084 151 V CA -0.839 61.368 62.300 -0.156 0.000 0.905 151 V CB 2.269 33.861 31.823 -0.386 0.000 1.010 151 V HN 0.690 nan 8.190 nan 0.000 0.424 152 T N 5.007 119.457 114.554 -0.172 0.000 2.749 152 T HA 0.558 4.907 4.350 -0.002 0.000 0.287 152 T C -0.552 174.029 174.700 -0.199 0.000 0.970 152 T CA 0.061 62.158 62.100 -0.006 0.000 0.980 152 T CB 0.195 69.158 68.868 0.158 0.000 0.924 152 T HN 0.338 nan 8.240 nan 0.000 0.456 153 F N 2.987 122.957 119.950 0.033 0.000 2.351 153 F HA 0.317 4.843 4.527 -0.002 0.000 0.362 153 F C 0.512 176.324 175.800 0.020 0.000 1.131 153 F CA -0.878 57.132 58.000 0.016 0.000 1.187 153 F CB 0.402 39.405 39.000 0.006 0.000 1.434 153 F HN 0.228 nan 8.300 nan 0.000 0.553 154 V N 5.571 125.552 119.914 0.112 0.000 2.529 154 V HA 0.061 4.180 4.120 -0.002 0.000 0.292 154 V C -1.941 174.203 176.094 0.082 0.000 1.028 154 V CA -1.375 60.974 62.300 0.082 0.000 1.074 154 V CB 0.397 32.247 31.823 0.044 0.000 0.958 154 V HN 0.413 nan 8.190 nan 0.000 0.481 155 P HA 0.181 nan 4.420 nan 0.000 0.276 155 P C -0.254 177.061 177.300 0.025 0.000 1.230 155 P CA -0.105 63.024 63.100 0.047 0.000 0.776 155 P CB 0.805 32.527 31.700 0.037 0.000 0.888 156 V N 0.844 120.764 119.914 0.010 0.000 3.319 156 V HA 0.242 4.361 4.120 -0.002 0.000 0.303 156 V C 0.611 176.693 176.094 -0.020 0.000 1.094 156 V CA -0.433 61.855 62.300 -0.019 0.000 1.106 156 V CB 0.598 32.389 31.823 -0.054 0.000 1.099 156 V HN 0.527 nan 8.190 nan 0.000 0.476 157 S N 0.683 116.363 115.700 -0.034 0.000 2.533 157 S HA 0.184 4.653 4.470 -0.002 0.000 0.282 157 S C 0.808 175.402 174.600 -0.011 0.000 1.304 157 S CA -0.175 58.015 58.200 -0.017 0.000 1.063 157 S CB 0.249 63.439 63.200 -0.018 0.000 0.881 157 S HN 0.835 nan 8.310 nan 0.000 0.493 158 K N 3.386 123.800 120.400 0.023 0.000 2.487 158 K HA 0.091 4.410 4.320 -0.002 0.000 0.192 158 K C 1.172 177.832 176.600 0.101 0.000 1.027 158 K CA 0.236 56.556 56.287 0.055 0.000 1.054 158 K CB 0.144 32.671 32.500 0.046 0.000 0.824 158 K HN 0.472 nan 8.250 nan 0.000 0.510 159 V N 1.561 121.530 119.914 0.092 0.000 2.672 159 V HA -0.110 4.009 4.120 -0.002 0.000 0.242 159 V C 1.084 177.312 176.094 0.223 0.000 1.059 159 V CA 1.342 63.721 62.300 0.131 0.000 1.081 159 V CB -0.046 31.827 31.823 0.082 0.000 0.752 159 V HN 0.452 nan 8.190 nan 0.000 0.472 160 N N -0.189 118.581 118.700 0.116 0.000 2.197 160 N HA 0.216 4.955 4.740 -0.002 0.000 0.228 160 N C 1.220 176.488 175.510 -0.402 0.000 1.212 160 N CA 0.478 53.584 53.050 0.093 0.000 0.883 160 N CB 0.571 39.097 38.487 0.065 0.000 1.107 160 N HN 0.335 nan 8.380 nan 0.000 0.519 161 G N -0.083 108.380 108.800 -0.561 0.000 2.212 161 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.267 161 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.267 161 G C -0.326 174.303 174.900 -0.451 0.000 1.002 161 G CA 0.823 45.429 45.100 -0.824 0.000 0.729 161 G HN 0.681 nan 8.290 nan 0.000 0.517 162 Q N -0.759 118.886 119.800 -0.257 0.000 2.342 162 Q HA 0.634 4.973 4.340 -0.002 0.000 0.267 162 Q C -0.090 175.862 176.000 -0.080 0.000 1.038 162 Q CA -0.851 54.864 55.803 -0.145 0.000 0.832 162 Q CB 2.413 31.089 28.738 -0.103 0.000 1.323 162 Q HN 0.372 nan 8.270 nan 0.000 0.448 163 V N 3.312 123.196 119.914 -0.050 0.000 2.686 163 V HA 0.189 4.308 4.120 -0.002 0.000 0.295 163 V C -0.642 175.443 176.094 -0.016 0.000 1.055 163 V CA 0.195 62.481 62.300 -0.022 0.000 1.050 163 V CB 1.298 33.118 31.823 -0.005 0.000 0.984 163 V HN 0.819 nan 8.190 nan 0.000 0.482 164 E N 4.113 124.310 120.200 -0.006 0.000 2.191 164 E HA 0.262 4.611 4.350 -0.002 0.000 0.278 164 E C 0.753 177.355 176.600 0.004 0.000 0.972 164 E CA -0.639 55.761 56.400 -0.001 0.000 0.804 164 E CB 2.018 31.719 29.700 0.001 0.000 1.110 164 E HN 0.566 nan 8.360 nan 0.000 0.394 165 V N 2.902 122.818 119.914 0.004 0.000 2.282 165 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 165 V C 1.926 178.026 176.094 0.010 0.000 1.057 165 V CA 1.766 64.070 62.300 0.007 0.000 1.032 165 V CB -0.421 31.405 31.823 0.006 0.000 0.645 165 V HN 0.666 nan 8.190 nan 0.000 0.447 166 E N -0.070 120.136 120.200 0.010 0.000 2.153 166 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 166 E C 1.950 178.559 176.600 0.014 0.000 0.988 166 E CA 1.285 57.692 56.400 0.011 0.000 0.811 166 E CB -0.404 29.303 29.700 0.011 0.000 0.746 166 E HN 0.649 nan 8.360 nan 0.000 0.466 167 D N 0.495 120.904 120.400 0.015 0.000 2.149 167 D HA -0.044 4.595 4.640 -0.002 0.000 0.201 167 D C 2.150 178.464 176.300 0.024 0.000 0.972 167 D CA 0.449 54.460 54.000 0.019 0.000 0.835 167 D CB -0.119 40.693 40.800 0.020 0.000 0.966 167 D HN 0.206 nan 8.370 nan 0.000 0.476 168 I N 0.746 121.328 120.570 0.020 0.000 2.202 168 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 168 I C 2.200 178.332 176.117 0.026 0.000 1.091 168 I CA 0.520 61.833 61.300 0.022 0.000 1.368 168 I CB -0.000 38.009 38.000 0.016 0.000 1.058 168 I HN 0.010 nan 8.210 nan 0.000 0.410 169 L N 0.554 121.789 121.223 0.021 0.000 2.083 169 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 169 L C 2.775 179.658 176.870 0.022 0.000 1.083 169 L CA 2.007 56.860 54.840 0.020 0.000 0.752 169 L CB -1.679 40.389 42.059 0.015 0.000 0.899 169 L HN 0.247 nan 8.230 nan 0.000 0.433 170 A N -0.378 122.455 122.820 0.021 0.000 2.121 170 A HA 0.027 4.346 4.320 -0.002 0.000 0.218 170 A C 2.266 179.865 177.584 0.025 0.000 1.154 170 A CA 1.268 53.316 52.037 0.019 0.000 0.679 170 A CB -0.363 18.648 19.000 0.018 0.000 0.795 170 A HN 0.370 nan 8.150 nan 0.000 0.458 171 A N -0.631 122.213 122.820 0.041 0.000 2.251 171 A HA 0.433 4.752 4.320 -0.002 0.000 0.209 171 A C 0.743 178.383 177.584 0.094 0.000 1.187 171 A CA -0.011 52.066 52.037 0.067 0.000 0.823 171 A CB -0.351 18.702 19.000 0.087 0.000 0.846 171 A HN 0.198 nan 8.150 nan 0.000 0.486 172 V N 1.388 121.339 119.914 0.061 0.000 2.585 172 V HA 0.130 4.249 4.120 -0.002 0.000 0.296 172 V C 0.687 176.783 176.094 0.003 0.000 1.035 172 V CA 0.390 62.726 62.300 0.060 0.000 1.084 172 V CB 0.421 32.266 31.823 0.037 0.000 0.953 172 V HN 0.560 nan 8.190 nan 0.000 0.483 173 R N 4.296 124.784 120.500 -0.019 0.000 2.902 173 R HA 0.386 4.725 4.340 -0.002 0.000 0.258 173 R C -1.903 174.372 176.300 -0.041 0.000 1.071 173 R CA -1.781 54.255 56.100 -0.107 0.000 1.024 173 R CB 1.021 31.113 30.300 -0.347 0.000 1.184 173 R HN 0.317 nan 8.270 nan 0.000 0.492 174 P HA -0.103 nan 4.420 nan 0.000 0.218 174 P C 0.703 178.028 177.300 0.041 0.000 1.149 174 P CA 1.358 64.462 63.100 0.006 0.000 0.817 174 P CB 0.261 31.966 31.700 0.008 0.000 0.785 175 T N -6.038 108.529 114.554 0.022 0.000 3.145 175 T HA 0.131 4.480 4.350 -0.002 0.000 0.255 175 T C 0.571 175.229 174.700 -0.070 0.000 1.039 175 T CA -0.187 61.938 62.100 0.042 0.000 0.928 175 T CB -1.062 67.805 68.868 -0.002 0.000 1.029 175 T HN -0.124 nan 8.240 nan 0.000 0.554 176 T N 2.406 116.965 114.554 0.009 0.000 2.888 176 T HA 0.243 4.592 4.350 -0.002 0.000 0.301 176 T C 1.324 175.958 174.700 -0.110 0.000 1.001 176 T CA -0.168 61.942 62.100 0.016 0.000 1.147 176 T CB 0.352 69.293 68.868 0.122 0.000 0.931 176 T HN 0.751 nan 8.240 nan 0.000 0.541 177 C N 2.578 121.706 119.300 -0.287 0.000 3.757 177 C HA 0.697 5.156 4.460 -0.002 0.000 0.358 177 C C -0.256 174.598 174.990 -0.227 0.000 1.484 177 C CA -0.757 58.128 59.018 -0.221 0.000 1.862 177 C CB -1.073 26.520 27.740 -0.245 0.000 2.654 177 C HN 0.631 nan 8.230 nan 0.000 0.699 178 L N 1.142 122.154 121.223 -0.352 0.000 2.493 178 L HA 0.803 5.142 4.340 -0.002 0.000 0.265 178 L C -1.309 175.516 176.870 -0.075 0.000 0.954 178 L CA -0.448 54.295 54.840 -0.162 0.000 0.844 178 L CB 2.093 44.058 42.059 -0.157 0.000 1.302 178 L HN 0.038 nan 8.230 nan 0.000 0.405 179 V N 3.345 123.273 119.914 0.023 0.000 2.370 179 V HA 0.606 4.725 4.120 -0.002 0.000 0.283 179 V C -0.142 176.016 176.094 0.107 0.000 1.023 179 V CA -0.316 62.005 62.300 0.036 0.000 0.857 179 V CB 1.641 33.484 31.823 0.033 0.000 0.985 179 V HN 0.830 nan 8.190 nan 0.000 0.443 180 T N 6.965 121.586 114.554 0.112 0.000 2.847 180 T HA 0.668 5.017 4.350 -0.002 0.000 0.291 180 T C -1.061 173.696 174.700 0.095 0.000 0.998 180 T CA -0.395 61.815 62.100 0.184 0.000 0.967 180 T CB 0.185 69.221 68.868 0.281 0.000 0.954 180 T HN 0.343 nan 8.240 nan 0.000 0.441 181 I N 6.267 126.866 120.570 0.049 0.000 2.569 181 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 181 I C 0.483 176.589 176.117 -0.018 0.000 1.088 181 I CA -1.076 60.235 61.300 0.019 0.000 1.047 181 I CB 2.011 40.017 38.000 0.010 0.000 1.237 181 I HN 0.822 nan 8.210 nan 0.000 0.421 182 M N 4.666 124.267 119.600 0.002 0.000 2.248 182 M HA 0.157 4.636 4.480 -0.002 0.000 0.337 182 M C 0.468 176.753 176.300 -0.025 0.000 1.121 182 M CA 0.127 55.419 55.300 -0.013 0.000 1.155 182 M CB 1.152 33.768 32.600 0.026 0.000 1.514 182 M HN 0.534 nan 8.290 nan 0.000 0.452 183 L N 3.462 124.662 121.223 -0.038 0.000 2.109 183 L HA 0.353 4.692 4.340 -0.002 0.000 0.207 183 L C 0.484 177.346 176.870 -0.014 0.000 1.086 183 L CA 1.752 56.573 54.840 -0.032 0.000 0.760 183 L CB -0.339 41.695 42.059 -0.042 0.000 0.910 183 L HN 0.917 nan 8.230 nan 0.000 0.437 184 A N -0.162 122.656 122.820 -0.004 0.000 2.449 184 A HA 0.417 4.736 4.320 -0.002 0.000 0.302 184 A C -0.786 176.810 177.584 0.020 0.000 1.048 184 A CA -0.690 51.353 52.037 0.010 0.000 0.708 184 A CB 0.522 19.534 19.000 0.019 0.000 1.274 184 A HN 0.238 nan 8.150 nan 0.000 0.410 185 N N 1.700 120.413 118.700 0.022 0.000 2.514 185 N HA -0.014 4.725 4.740 -0.002 0.000 0.277 185 N C 0.432 175.973 175.510 0.051 0.000 1.126 185 N CA -0.210 52.861 53.050 0.035 0.000 0.978 185 N CB 0.847 39.346 38.487 0.020 0.000 1.106 185 N HN 0.759 nan 8.380 nan 0.000 0.461 186 N N 3.708 122.445 118.700 0.062 0.000 2.331 186 N HA -0.138 4.601 4.740 -0.002 0.000 0.180 186 N C 0.571 176.116 175.510 0.058 0.000 1.019 186 N CA 1.232 54.318 53.050 0.061 0.000 0.881 186 N CB -0.018 38.513 38.487 0.074 0.000 0.972 186 N HN 0.654 nan 8.380 nan 0.000 0.435 187 E N 0.046 120.284 120.200 0.063 0.000 2.102 187 E HA -0.037 4.312 4.350 -0.002 0.000 0.190 187 E C 1.639 178.290 176.600 0.086 0.000 0.971 187 E CA 1.577 58.016 56.400 0.065 0.000 0.821 187 E CB 0.045 29.787 29.700 0.070 0.000 0.777 187 E HN 0.625 nan 8.360 nan 0.000 0.460 188 T N -3.172 111.444 114.554 0.103 0.000 3.040 188 T HA 0.230 4.579 4.350 -0.002 0.000 0.252 188 T C 1.653 176.440 174.700 0.145 0.000 1.064 188 T CA 0.665 62.861 62.100 0.159 0.000 1.110 188 T CB 0.654 69.650 68.868 0.214 0.000 0.921 188 T HN 0.285 nan 8.240 nan 0.000 0.480 189 G N 0.983 109.842 108.800 0.097 0.000 2.176 189 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.253 189 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.253 189 G C 0.117 175.060 174.900 0.072 0.000 0.979 189 G CA -0.038 45.112 45.100 0.085 0.000 0.641 189 G HN 0.732 nan 8.290 nan 0.000 0.530 190 V N 2.602 122.550 119.914 0.057 0.000 2.599 190 V HA 0.216 4.335 4.120 -0.002 0.000 0.300 190 V C 1.159 177.252 176.094 -0.002 0.000 1.034 190 V CA -0.203 62.105 62.300 0.013 0.000 1.115 190 V CB 0.952 32.709 31.823 -0.109 0.000 0.934 190 V HN 0.260 nan 8.190 nan 0.000 0.485 191 I N 6.229 126.802 120.570 0.004 0.000 2.371 191 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 191 I C 0.356 176.463 176.117 -0.016 0.000 1.028 191 I CA -0.389 60.910 61.300 -0.002 0.000 1.345 191 I CB 1.171 39.175 38.000 0.007 0.000 1.407 191 I HN 0.489 nan 8.210 nan 0.000 0.501 192 M N 8.724 128.313 119.600 -0.018 0.000 2.288 192 M HA 0.284 4.763 4.480 -0.002 0.000 0.334 192 M C -1.880 174.411 176.300 -0.016 0.000 1.150 192 M CA -2.657 52.630 55.300 -0.021 0.000 1.118 192 M CB 0.164 32.752 32.600 -0.019 0.000 1.501 192 M HN 0.222 nan 8.290 nan 0.000 0.462 193 P HA 0.079 nan 4.420 nan 0.000 0.225 193 P C 0.799 178.094 177.300 -0.008 0.000 1.768 193 P CA -0.043 63.051 63.100 -0.009 0.000 0.943 193 P CB -0.382 31.314 31.700 -0.006 0.000 1.936 194 I N 0.107 120.670 120.570 -0.013 0.000 2.208 194 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 194 I C 2.227 178.339 176.117 -0.009 0.000 1.097 194 I CA 1.429 62.721 61.300 -0.013 0.000 1.363 194 I CB -1.883 36.103 38.000 -0.024 0.000 1.051 194 I HN 0.115 nan 8.210 nan 0.000 0.413 195 S N 0.349 116.041 115.700 -0.013 0.000 2.356 195 S HA -0.221 4.248 4.470 -0.002 0.000 0.223 195 S C 1.941 176.538 174.600 -0.006 0.000 1.032 195 S CA 1.579 59.772 58.200 -0.012 0.000 1.005 195 S CB -0.193 62.998 63.200 -0.015 0.000 0.867 195 S HN 0.428 nan 8.310 nan 0.000 0.449 196 E N 1.384 121.581 120.200 -0.004 0.000 2.106 196 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 196 E C 1.775 178.376 176.600 0.002 0.000 0.984 196 E CA 0.893 57.292 56.400 -0.001 0.000 0.806 196 E CB -0.394 29.306 29.700 -0.000 0.000 0.750 196 E HN 0.524 nan 8.360 nan 0.000 0.458 197 I N -0.004 120.568 120.570 0.003 0.000 2.163 197 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 197 I C 2.253 178.377 176.117 0.011 0.000 1.085 197 I CA 1.357 62.662 61.300 0.008 0.000 1.347 197 I CB -0.274 37.731 38.000 0.009 0.000 1.044 197 I HN 0.064 nan 8.210 nan 0.000 0.408 198 S N 0.035 115.741 115.700 0.010 0.000 2.382 198 S HA -0.218 4.251 4.470 -0.002 0.000 0.228 198 S C 2.034 176.639 174.600 0.008 0.000 1.027 198 S CA 1.335 59.543 58.200 0.012 0.000 0.991 198 S CB -0.327 62.879 63.200 0.011 0.000 0.823 198 S HN 0.344 nan 8.310 nan 0.000 0.469 199 R N 1.080 121.582 120.500 0.004 0.000 2.075 199 R HA 0.066 4.405 4.340 -0.002 0.000 0.232 199 R C 2.340 178.643 176.300 0.004 0.000 1.126 199 R CA 0.945 57.046 56.100 0.002 0.000 0.963 199 R CB -0.010 30.290 30.300 -0.000 0.000 0.858 199 R HN 0.100 nan 8.270 nan 0.000 0.435 200 R N 0.327 120.830 120.500 0.006 0.000 2.115 200 R HA -0.029 4.310 4.340 -0.002 0.000 0.230 200 R C 2.086 178.391 176.300 0.009 0.000 1.111 200 R CA 0.832 56.936 56.100 0.007 0.000 0.976 200 R CB -0.319 29.985 30.300 0.008 0.000 0.870 200 R HN 0.312 nan 8.270 nan 0.000 0.445 201 I N 1.028 121.605 120.570 0.011 0.000 2.353 201 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 201 I C 2.381 178.505 176.117 0.011 0.000 1.119 201 I CA 0.954 62.263 61.300 0.014 0.000 1.417 201 I CB -0.719 37.292 38.000 0.019 0.000 1.078 201 I HN 0.158 nan 8.210 nan 0.000 0.421 202 K N 1.341 121.746 120.400 0.008 0.000 2.063 202 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 202 K C 2.175 178.778 176.600 0.004 0.000 1.048 202 K CA 1.681 57.971 56.287 0.005 0.000 0.928 202 K CB 0.056 32.557 32.500 0.002 0.000 0.713 202 K HN 0.226 nan 8.250 nan 0.000 0.442 203 A N 1.232 124.055 122.820 0.005 0.000 1.898 203 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 203 A C 2.038 179.626 177.584 0.005 0.000 1.181 203 A CA 1.239 53.278 52.037 0.004 0.000 0.620 203 A CB -0.588 18.414 19.000 0.004 0.000 0.819 203 A HN 0.391 nan 8.150 nan 0.000 0.442 204 L N 0.431 121.658 121.223 0.007 0.000 2.083 204 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 204 L C 1.762 178.637 176.870 0.009 0.000 1.083 204 L CA 2.127 56.972 54.840 0.009 0.000 0.752 204 L CB -0.753 41.312 42.059 0.011 0.000 0.899 204 L HN 0.313 nan 8.230 nan 0.000 0.433 205 N N -0.540 118.166 118.700 0.009 0.000 2.289 205 N HA -0.172 4.567 4.740 -0.002 0.000 0.184 205 N C 1.753 177.267 175.510 0.007 0.000 1.016 205 N CA 0.976 54.032 53.050 0.010 0.000 0.872 205 N CB -0.167 38.325 38.487 0.009 0.000 0.973 205 N HN 0.497 nan 8.380 nan 0.000 0.433 206 Q N 0.418 120.221 119.800 0.005 0.000 2.119 206 Q HA 0.036 4.375 4.340 -0.002 0.000 0.201 206 Q C 2.232 178.234 176.000 0.004 0.000 0.972 206 Q CA 0.644 56.450 55.803 0.004 0.000 0.847 206 Q CB -0.107 28.632 28.738 0.002 0.000 0.903 206 Q HN 0.500 nan 8.270 nan 0.000 0.433 207 I N 0.217 120.790 120.570 0.005 0.000 2.286 207 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 207 I C 2.364 178.485 176.117 0.007 0.000 1.104 207 I CA 0.891 62.195 61.300 0.005 0.000 1.397 207 I CB -0.226 37.777 38.000 0.005 0.000 1.072 207 I HN 0.108 nan 8.210 nan 0.000 0.417 208 R N 1.060 121.565 120.500 0.009 0.000 2.096 208 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 208 R C 2.488 178.794 176.300 0.010 0.000 1.127 208 R CA 1.438 57.544 56.100 0.011 0.000 0.968 208 R CB -0.519 29.791 30.300 0.016 0.000 0.861 208 R HN 0.358 nan 8.270 nan 0.000 0.440 209 A N 1.453 124.278 122.820 0.008 0.000 1.933 209 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 209 A C 2.403 179.990 177.584 0.005 0.000 1.175 209 A CA 1.666 53.707 52.037 0.006 0.000 0.628 209 A CB -0.641 18.361 19.000 0.005 0.000 0.814 209 A HN 0.396 nan 8.150 nan 0.000 0.444 210 A N 0.184 123.006 122.820 0.004 0.000 1.933 210 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 210 A C 2.308 179.894 177.584 0.003 0.000 1.175 210 A CA 2.232 54.271 52.037 0.003 0.000 0.628 210 A CB -0.738 18.264 19.000 0.003 0.000 0.814 210 A HN 1.046 nan 8.150 nan 0.000 0.444 211 S N -2.554 113.149 115.700 0.004 0.000 2.556 211 S HA 0.424 4.893 4.470 -0.002 0.000 0.216 211 S C 1.279 175.882 174.600 0.005 0.000 0.970 211 S CA 0.946 59.148 58.200 0.004 0.000 0.912 211 S CB 0.043 63.246 63.200 0.005 0.000 0.790 211 S HN 1.902 nan 8.310 nan 0.000 0.504 212 G N 0.529 109.332 108.800 0.005 0.000 2.157 212 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.248 212 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.248 212 G C -0.155 174.750 174.900 0.008 0.000 0.979 212 G CA 0.086 45.188 45.100 0.004 0.000 0.650 212 G HN 0.435 nan 8.290 nan 0.000 0.529 213 L N 2.201 123.433 121.223 0.015 0.000 2.464 213 L HA 0.471 4.810 4.340 -0.002 0.000 0.264 213 L C -1.061 175.829 176.870 0.032 0.000 1.199 213 L CA -1.623 53.232 54.840 0.026 0.000 0.818 213 L CB -0.024 42.051 42.059 0.027 0.000 1.102 213 L HN 0.014 nan 8.230 nan 0.000 0.473 214 P HA 0.159 nan 4.420 nan 0.000 0.272 214 P C -1.058 176.271 177.300 0.048 0.000 1.223 214 P CA -0.611 62.525 63.100 0.060 0.000 0.784 214 P CB 0.357 32.129 31.700 0.120 0.000 0.923 215 R N 0.516 121.040 120.500 0.040 0.000 2.539 215 R HA 0.448 4.787 4.340 -0.002 0.000 0.275 215 R C -0.621 175.698 176.300 0.031 0.000 1.077 215 R CA -0.869 55.248 56.100 0.030 0.000 1.097 215 R CB -0.064 30.249 30.300 0.022 0.000 1.018 215 R HN 0.135 nan 8.270 nan 0.000 0.483 216 V N 4.694 124.622 119.914 0.023 0.000 2.383 216 V HA 0.234 4.353 4.120 -0.002 0.000 0.275 216 V C 0.426 176.541 176.094 0.035 0.000 1.036 216 V CA -0.572 61.737 62.300 0.015 0.000 0.889 216 V CB 0.970 32.800 31.823 0.011 0.000 0.985 216 V HN 0.566 nan 8.190 nan 0.000 0.459 217 L N 5.020 126.280 121.223 0.062 0.000 2.387 217 L HA 0.682 5.021 4.340 -0.002 0.000 0.266 217 L C -0.511 176.452 176.870 0.156 0.000 1.059 217 L CA -0.845 54.068 54.840 0.122 0.000 0.801 217 L CB 1.786 43.998 42.059 0.255 0.000 1.223 217 L HN 0.302 nan 8.230 nan 0.000 0.456 218 V N 0.262 120.291 119.914 0.192 0.000 2.531 218 V HA 0.359 4.478 4.120 -0.002 0.000 0.301 218 V C -0.552 175.749 176.094 0.345 0.000 1.034 218 V CA -0.612 61.808 62.300 0.200 0.000 0.865 218 V CB 1.517 33.404 31.823 0.107 0.000 0.995 218 V HN 0.684 nan 8.190 nan 0.000 0.424 219 H N 2.831 122.039 119.070 0.229 0.000 2.524 219 H HA 0.618 5.173 4.556 -0.002 0.000 0.353 219 H C -1.315 174.094 175.328 0.136 0.000 1.136 219 H CA -0.272 55.923 56.048 0.246 0.000 1.193 219 H CB 2.401 32.249 29.762 0.143 0.000 1.558 219 H HN 0.638 nan 8.280 nan 0.000 0.515 220 T N 3.199 117.407 114.554 -0.576 0.000 2.848 220 T HA 0.068 4.417 4.350 -0.002 0.000 0.285 220 T C -0.971 173.318 174.700 -0.686 0.000 0.995 220 T CA -0.839 60.951 62.100 -0.517 0.000 0.970 220 T CB 0.918 69.674 68.868 -0.186 0.000 0.976 220 T HN 0.659 nan 8.240 nan 0.000 0.441 221 D N 3.967 124.114 120.400 -0.423 0.000 2.374 221 D HA 0.361 5.000 4.640 -0.002 0.000 0.240 221 D C 0.606 176.861 176.300 -0.075 0.000 1.229 221 D CA -0.409 53.515 54.000 -0.127 0.000 0.895 221 D CB 0.851 41.664 40.800 0.022 0.000 1.046 221 D HN 0.613 nan 8.370 nan 0.000 0.498 222 A N 3.626 126.416 122.820 -0.049 0.000 2.462 222 A HA 0.433 4.752 4.320 -0.002 0.000 0.261 222 A C 1.884 179.471 177.584 0.006 0.000 1.323 222 A CA 0.463 52.483 52.037 -0.028 0.000 0.913 222 A CB -0.131 18.846 19.000 -0.037 0.000 1.028 222 A HN 0.597 nan 8.150 nan 0.000 0.511 223 A N -0.127 122.698 122.820 0.007 0.000 1.903 223 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 223 A C 1.942 179.544 177.584 0.030 0.000 1.191 223 A CA 1.768 53.813 52.037 0.014 0.000 0.638 223 A CB -0.306 18.657 19.000 -0.062 0.000 0.823 223 A HN 0.479 nan 8.150 nan 0.000 0.451 224 Q N -1.430 118.380 119.800 0.017 0.000 2.403 224 Q HA 0.266 4.605 4.340 -0.002 0.000 0.203 224 Q C 1.899 177.926 176.000 0.045 0.000 0.932 224 Q CA 0.834 56.657 55.803 0.034 0.000 0.945 224 Q CB 0.058 28.815 28.738 0.031 0.000 1.045 224 Q HN 0.697 nan 8.270 nan 0.000 0.511 225 A N 0.140 122.977 122.820 0.029 0.000 2.044 225 A HA 0.156 4.475 4.320 -0.002 0.000 0.213 225 A C 1.023 178.614 177.584 0.011 0.000 1.169 225 A CA -0.097 51.951 52.037 0.018 0.000 0.724 225 A CB 0.039 19.034 19.000 -0.008 0.000 0.840 225 A HN 0.237 nan 8.150 nan 0.000 0.463 226 L N 0.005 121.229 121.223 0.001 0.000 2.499 226 L HA 0.364 4.703 4.340 -0.002 0.000 0.273 226 L C 1.569 178.432 176.870 -0.012 0.000 1.195 226 L CA 0.922 55.705 54.840 -0.095 0.000 0.882 226 L CB 0.313 42.209 42.059 -0.271 0.000 1.133 226 L HN 0.579 nan 8.230 nan 0.000 0.483 227 G N 2.351 111.130 108.800 -0.034 0.000 2.205 227 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.261 227 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.261 227 G C 0.903 175.897 174.900 0.157 0.000 0.980 227 G CA 0.508 45.676 45.100 0.114 0.000 0.632 227 G HN 0.687 nan 8.290 nan 0.000 0.533 228 K N -0.423 120.036 120.400 0.098 0.000 2.412 228 K HA 0.248 4.567 4.320 -0.002 0.000 0.202 228 K C 0.923 177.562 176.600 0.064 0.000 1.102 228 K CA 0.521 56.867 56.287 0.098 0.000 1.027 228 K CB 0.863 33.415 32.500 0.088 0.000 0.931 228 K HN 0.693 nan 8.250 nan 0.000 0.557 229 R N 0.303 120.824 120.500 0.035 0.000 2.664 229 R HA 0.300 4.639 4.340 -0.002 0.000 0.266 229 R C -1.401 174.891 176.300 -0.013 0.000 1.046 229 R CA -1.025 55.082 56.100 0.013 0.000 0.885 229 R CB 1.077 31.383 30.300 0.010 0.000 1.254 229 R HN -0.128 nan 8.270 nan 0.000 0.465 230 R N 1.654 122.140 120.500 -0.024 0.000 2.522 230 R HA 0.214 4.553 4.340 -0.002 0.000 0.284 230 R C -1.074 175.191 176.300 -0.057 0.000 1.032 230 R CA -0.020 56.053 56.100 -0.045 0.000 1.049 230 R CB 0.749 31.022 30.300 -0.044 0.000 0.956 230 R HN 0.421 nan 8.270 nan 0.000 0.422 231 V N 4.913 124.778 119.914 -0.082 0.000 2.444 231 V HA 0.221 4.340 4.120 -0.002 0.000 0.294 231 V C -0.837 175.184 176.094 -0.121 0.000 1.022 231 V CA -0.594 61.647 62.300 -0.099 0.000 0.850 231 V CB 1.645 33.399 31.823 -0.116 0.000 0.992 231 V HN 0.810 nan 8.190 nan 0.000 0.426 232 D N 3.578 123.906 120.400 -0.120 0.000 2.575 232 D HA 0.251 4.890 4.640 -0.002 0.000 0.250 232 D C 0.754 176.959 176.300 -0.158 0.000 1.279 232 D CA -0.372 53.548 54.000 -0.134 0.000 0.925 232 D CB 2.344 43.088 40.800 -0.093 0.000 1.261 232 D HN 0.325 nan 8.370 nan 0.000 0.567 233 V N 2.106 121.871 119.914 -0.248 0.000 2.594 233 V HA -0.105 4.014 4.120 -0.002 0.000 0.253 233 V C 1.603 177.612 176.094 -0.142 0.000 1.069 233 V CA 1.184 63.315 62.300 -0.282 0.000 1.082 233 V CB -0.355 31.078 31.823 -0.649 0.000 0.680 233 V HN 0.379 nan 8.190 nan 0.000 0.469 234 E N 1.033 121.168 120.200 -0.108 0.000 2.107 234 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 234 E C 1.948 178.519 176.600 -0.048 0.000 0.982 234 E CA 1.822 58.187 56.400 -0.057 0.000 0.809 234 E CB -0.425 29.247 29.700 -0.047 0.000 0.756 234 E HN 0.877 nan 8.360 nan 0.000 0.459 235 D N 0.381 120.747 120.400 -0.058 0.000 2.117 235 D HA -0.100 4.539 4.640 -0.002 0.000 0.198 235 D C 2.002 178.278 176.300 -0.041 0.000 0.982 235 D CA 0.799 54.773 54.000 -0.045 0.000 0.828 235 D CB -0.029 40.742 40.800 -0.048 0.000 0.967 235 D HN 0.066 nan 8.370 nan 0.000 0.464 236 L N -0.710 120.480 121.223 -0.055 0.000 2.217 236 L HA 0.157 4.496 4.340 -0.002 0.000 0.211 236 L C 1.950 178.806 176.870 -0.023 0.000 1.107 236 L CA 0.703 55.517 54.840 -0.044 0.000 0.783 236 L CB -0.471 41.550 42.059 -0.062 0.000 0.919 236 L HN 0.390 nan 8.230 nan 0.000 0.442 237 G N 0.550 109.337 108.800 -0.021 0.000 2.166 237 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 237 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 237 G C 0.423 175.336 174.900 0.022 0.000 0.986 237 G CA 0.368 45.468 45.100 -0.001 0.000 0.683 237 G HN 0.296 nan 8.290 nan 0.000 0.527 238 V N -2.946 116.991 119.914 0.038 0.000 3.003 238 V HA 0.589 4.708 4.120 -0.002 0.000 0.305 238 V C 1.068 177.232 176.094 0.116 0.000 1.078 238 V CA 0.325 62.676 62.300 0.084 0.000 1.083 238 V CB 1.361 33.244 31.823 0.099 0.000 1.039 238 V HN 0.084 nan 8.190 nan 0.000 0.481 239 D N 0.809 121.236 120.400 0.044 0.000 2.301 239 D HA 0.198 4.837 4.640 -0.002 0.000 0.206 239 D C -0.114 175.916 176.300 -0.450 0.000 0.979 239 D CA 1.282 55.135 54.000 -0.245 0.000 0.874 239 D CB 0.377 40.925 40.800 -0.419 0.000 0.968 239 D HN 0.560 nan 8.370 nan 0.000 0.510 240 F N 0.121 120.174 119.950 0.173 0.000 2.599 240 F HA 0.523 5.049 4.527 -0.002 0.000 0.311 240 F C -0.507 175.503 175.800 0.350 0.000 1.076 240 F CA -1.057 57.081 58.000 0.230 0.000 0.937 240 F CB 2.501 41.655 39.000 0.257 0.000 1.282 240 F HN -0.350 nan 8.300 nan 0.000 0.460 241 L N 1.220 122.786 121.223 0.572 0.000 2.543 241 L HA 0.579 4.918 4.340 -0.002 0.000 0.265 241 L C -1.097 175.946 176.870 0.288 0.000 0.945 241 L CA -0.098 54.920 54.840 0.297 0.000 0.869 241 L CB 2.217 44.384 42.059 0.179 0.000 1.294 241 L HN 0.621 nan 8.230 nan 0.000 0.405 242 T N 5.606 120.297 114.554 0.229 0.000 2.817 242 T HA 0.561 4.910 4.350 -0.002 0.000 0.293 242 T C -0.190 174.596 174.700 0.142 0.000 0.964 242 T CA 0.100 62.331 62.100 0.219 0.000 1.085 242 T CB 0.560 69.578 68.868 0.250 0.000 0.921 242 T HN 0.339 nan 8.240 nan 0.000 0.502 243 I N 3.217 123.884 120.570 0.162 0.000 2.406 243 I HA 0.417 4.587 4.170 -0.002 0.000 0.290 243 I C -0.656 175.605 176.117 0.241 0.000 0.999 243 I CA -0.929 60.497 61.300 0.210 0.000 1.124 243 I CB 1.888 40.022 38.000 0.224 0.000 1.289 243 I HN 0.257 nan 8.210 nan 0.000 0.441 244 V N 5.673 125.754 119.914 0.278 0.000 2.349 244 V HA 0.265 4.384 4.120 -0.002 0.000 0.284 244 V C 1.131 177.225 176.094 -0.000 0.000 1.014 244 V CA -0.417 61.965 62.300 0.136 0.000 0.826 244 V CB 1.099 32.934 31.823 0.019 0.000 1.009 244 V HN 1.010 nan 8.190 nan 0.000 0.431 245 G N 3.061 111.776 108.800 -0.141 0.000 2.469 245 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 245 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 245 G C 1.084 175.635 174.900 -0.581 0.000 1.150 245 G CA 1.576 46.292 45.100 -0.639 0.000 0.763 245 G HN 1.091 nan 8.290 nan 0.000 0.561 246 H N -0.851 118.044 119.070 -0.291 0.000 2.563 246 H HA 0.317 4.872 4.556 -0.001 0.000 0.272 246 H C 1.759 176.993 175.328 -0.157 0.000 1.005 246 H CA 0.680 56.602 56.048 -0.210 0.000 1.171 246 H CB 0.311 29.997 29.762 -0.126 0.000 1.351 246 H HN 0.149 nan 8.280 nan 0.000 0.602 247 K N 0.735 120.914 120.400 -0.367 0.000 2.361 247 K HA 0.070 4.389 4.320 -0.002 0.000 0.194 247 K C -0.154 176.492 176.600 0.076 0.000 1.032 247 K CA 0.147 56.334 56.287 -0.168 0.000 1.048 247 K CB 0.332 32.776 32.500 -0.093 0.000 0.842 247 K HN 0.588 nan 8.250 nan 0.000 0.526 248 F N -2.272 117.703 119.950 0.043 0.000 2.818 248 F HA 0.346 4.872 4.527 -0.001 0.000 0.369 248 F C -0.703 175.288 175.800 0.319 0.000 1.327 248 F CA -1.340 56.774 58.000 0.191 0.000 1.211 248 F CB -0.466 38.617 39.000 0.139 0.000 1.036 248 F HN -0.051 nan 8.300 nan 0.000 0.510 249 Y N -0.530 119.741 120.300 -0.048 0.000 4.032 249 Y HA -0.185 4.364 4.550 -0.002 0.000 0.230 249 Y C 1.105 176.951 175.900 -0.090 0.000 1.202 249 Y CA 0.286 58.364 58.100 -0.035 0.000 1.878 249 Y CB -1.382 37.074 38.460 -0.007 0.000 1.586 249 Y HN 0.664 nan 8.280 nan 0.000 0.673 250 G N -1.072 107.635 108.800 -0.155 0.000 2.735 250 G HA2 0.755 4.714 3.960 -0.002 0.000 0.301 250 G HA3 0.755 4.714 3.960 -0.002 0.000 0.301 250 G C -2.815 172.007 174.900 -0.131 0.000 1.279 250 G CA -1.804 43.188 45.100 -0.179 0.000 1.019 250 G HN -0.123 nan 8.290 nan 0.000 0.497 251 P HA 0.215 nan 4.420 nan 0.000 0.273 251 P C 0.103 177.376 177.300 -0.046 0.000 1.250 251 P CA -0.499 62.568 63.100 -0.055 0.000 0.793 251 P CB 0.575 32.251 31.700 -0.039 0.000 1.011 252 R N 1.169 121.641 120.500 -0.046 0.000 4.054 252 R HA 0.154 4.493 4.340 -0.002 0.000 0.227 252 R C 0.581 176.874 176.300 -0.012 0.000 1.902 252 R CA 0.241 56.307 56.100 -0.056 0.000 1.590 252 R CB -1.508 28.703 30.300 -0.148 0.000 1.245 252 R HN 0.550 nan 8.270 nan 0.000 0.647 253 I N -4.950 115.630 120.570 0.016 0.000 3.445 253 I HA 0.877 5.046 4.170 -0.002 0.000 0.303 253 I C 0.227 176.400 176.117 0.094 0.000 1.129 253 I CA -1.141 60.189 61.300 0.050 0.000 0.989 253 I CB 2.193 40.219 38.000 0.044 0.000 1.314 253 I HN -0.038 nan 8.210 nan 0.000 0.488 254 G N -0.171 108.717 108.800 0.147 0.000 2.753 254 G HA2 0.847 4.806 3.960 -0.002 0.000 0.303 254 G HA3 0.847 4.806 3.960 -0.002 0.000 0.303 254 G C -1.891 173.153 174.900 0.240 0.000 1.242 254 G CA -0.300 44.911 45.100 0.186 0.000 0.810 254 G HN 1.239 nan 8.290 nan 0.000 0.515 255 A N -1.638 121.299 122.820 0.194 0.000 2.564 255 A HA 0.786 5.105 4.320 -0.002 0.000 0.291 255 A C -2.291 175.360 177.584 0.112 0.000 1.102 255 A CA -0.471 51.646 52.037 0.133 0.000 0.660 255 A CB 1.682 20.724 19.000 0.070 0.000 1.283 255 A HN 1.879 nan 8.150 nan 0.000 0.430 256 L N 0.440 121.704 121.223 0.068 0.000 2.409 256 L HA 0.675 5.014 4.340 -0.002 0.000 0.272 256 L C -1.275 175.652 176.870 0.094 0.000 0.980 256 L CA -0.420 54.485 54.840 0.108 0.000 0.826 256 L CB 1.642 43.746 42.059 0.075 0.000 1.268 256 L HN 0.825 nan 8.230 nan 0.000 0.407 257 Y N 5.410 125.740 120.300 0.050 0.000 2.336 257 Y HA 0.677 5.226 4.550 -0.002 0.000 0.335 257 Y C -1.151 174.768 175.900 0.032 0.000 1.046 257 Y CA -0.475 57.627 58.100 0.003 0.000 1.198 257 Y CB 1.175 39.635 38.460 -0.001 0.000 1.182 257 Y HN 0.370 nan 8.280 nan 0.000 0.502 258 V N 7.963 127.422 119.914 -0.757 0.000 2.443 258 V HA 0.359 4.478 4.120 -0.002 0.000 0.293 258 V C -0.238 175.234 176.094 -1.038 0.000 1.021 258 V CA -1.126 60.719 62.300 -0.758 0.000 0.848 258 V CB 1.279 32.841 31.823 -0.434 0.000 0.998 258 V HN 0.799 nan 8.190 nan 0.000 0.424 259 R N 3.739 123.604 120.500 -1.060 0.000 2.404 259 R HA 0.352 4.691 4.340 -0.002 0.000 0.315 259 R C 1.073 177.145 176.300 -0.379 0.000 1.032 259 R CA 1.096 56.814 56.100 -0.637 0.000 0.992 259 R CB 0.091 30.207 30.300 -0.306 0.000 0.959 259 R HN 1.235 nan 8.270 nan 0.000 0.428 260 G N 3.452 112.099 108.800 -0.254 0.000 2.323 260 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.292 260 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.292 260 G C 0.123 174.910 174.900 -0.189 0.000 1.040 260 G CA 0.315 45.318 45.100 -0.163 0.000 0.942 260 G HN 0.631 nan 8.290 nan 0.000 0.506 261 V N -0.106 119.660 119.914 -0.247 0.000 2.644 261 V HA 0.379 4.498 4.120 -0.002 0.000 0.305 261 V C 1.871 177.897 176.094 -0.112 0.000 1.053 261 V CA 2.360 64.500 62.300 -0.266 0.000 1.186 261 V CB 0.640 32.203 31.823 -0.432 0.000 0.895 261 V HN 2.310 nan 8.190 nan 0.000 0.490 262 G N 4.425 113.181 108.800 -0.074 0.000 2.205 262 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.261 262 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.261 262 G C 0.908 175.800 174.900 -0.013 0.000 0.980 262 G CA 0.898 46.010 45.100 0.020 0.000 0.632 262 G HN 0.965 nan 8.290 nan 0.000 0.533 263 K N -0.923 119.451 120.400 -0.045 0.000 2.567 263 K HA 0.505 4.824 4.320 -0.002 0.000 0.199 263 K C 1.801 178.370 176.600 -0.051 0.000 1.412 263 K CA 0.364 56.628 56.287 -0.038 0.000 1.020 263 K CB 0.138 32.618 32.500 -0.034 0.000 1.487 263 K HN 0.305 nan 8.250 nan 0.000 0.531 264 L N 0.457 121.630 121.223 -0.083 0.000 2.803 264 L HA 0.292 4.631 4.340 -0.002 0.000 0.246 264 L C -0.333 176.464 176.870 -0.122 0.000 1.100 264 L CA 0.028 54.815 54.840 -0.090 0.000 0.919 264 L CB 1.761 43.761 42.059 -0.099 0.000 1.285 264 L HN -0.039 nan 8.230 nan 0.000 0.522 265 T N 1.710 116.163 114.554 -0.168 0.000 2.921 265 T HA 0.420 4.769 4.350 -0.002 0.000 0.297 265 T C -2.713 171.891 174.700 -0.160 0.000 1.013 265 T CA -1.063 60.911 62.100 -0.210 0.000 0.990 265 T CB 2.656 71.262 68.868 -0.437 0.000 1.023 265 T HN -0.165 nan 8.240 nan 0.000 0.447 266 P HA 0.600 nan 4.420 nan 0.000 0.281 266 P C -1.290 175.976 177.300 -0.057 0.000 1.249 266 P CA -0.801 62.247 63.100 -0.088 0.000 0.810 266 P CB 1.264 32.967 31.700 0.005 0.000 1.008 267 L N 2.892 123.999 121.223 -0.193 0.000 2.491 267 L HA 0.416 4.755 4.340 -0.002 0.000 0.267 267 L C -1.626 175.220 176.870 -0.040 0.000 0.971 267 L CA -0.671 54.105 54.840 -0.107 0.000 0.857 267 L CB 0.893 42.704 42.059 -0.414 0.000 1.226 267 L HN 0.177 nan 8.230 nan 0.000 0.408 268 Y N 6.566 126.962 120.300 0.160 0.000 2.341 268 Y HA 0.523 5.072 4.550 -0.002 0.000 0.340 268 Y C -1.906 174.122 175.900 0.214 0.000 0.997 268 Y CA -1.885 56.331 58.100 0.193 0.000 1.149 268 Y CB 0.837 39.372 38.460 0.125 0.000 1.171 268 Y HN 0.473 nan 8.280 nan 0.000 0.494 269 P HA 0.085 nan 4.420 nan 0.000 0.272 269 P C -0.072 177.237 177.300 0.015 0.000 1.230 269 P CA -0.015 63.121 63.100 0.061 0.000 0.788 269 P CB 1.224 32.805 31.700 -0.199 0.000 0.949 270 M N 0.256 119.761 119.600 -0.158 0.000 2.486 270 M HA 0.126 4.606 4.480 -0.002 0.000 0.264 270 M C 0.661 176.752 176.300 -0.348 0.000 1.125 270 M CA 0.967 56.052 55.300 -0.357 0.000 1.144 270 M CB 0.033 32.410 32.600 -0.371 0.000 1.353 270 M HN 0.225 nan 8.290 nan 0.000 0.466 271 L N -0.157 120.805 121.223 -0.435 0.000 2.334 271 L HA 0.537 4.876 4.340 -0.002 0.000 0.273 271 L C -1.235 175.193 176.870 -0.736 0.000 1.013 271 L CA -0.738 53.877 54.840 -0.376 0.000 0.816 271 L CB 1.521 43.484 42.059 -0.159 0.000 1.278 271 L HN -0.086 nan 8.230 nan 0.000 0.431 272 F N 0.240 120.212 119.950 0.037 0.000 2.540 272 F HA 0.828 5.354 4.527 -0.002 0.000 0.317 272 F C 0.640 176.455 175.800 0.025 0.000 1.104 272 F CA -0.326 57.695 58.000 0.036 0.000 0.913 272 F CB 2.146 41.170 39.000 0.041 0.000 1.170 272 F HN 0.565 nan 8.300 nan 0.000 0.450 273 G N 0.736 109.625 108.800 0.149 0.000 2.498 273 G HA2 0.310 4.269 3.960 -0.002 0.000 0.181 273 G HA3 0.310 4.269 3.960 -0.002 0.000 0.181 273 G C 0.535 175.470 174.900 0.057 0.000 1.169 273 G CA -0.072 45.083 45.100 0.092 0.000 0.992 273 G HN 0.882 nan 8.290 nan 0.000 0.490 274 G N 0.098 108.918 108.800 0.034 0.000 2.916 274 G HA2 0.431 4.390 3.960 -0.002 0.000 0.205 274 G HA3 0.431 4.390 3.960 -0.002 0.000 0.205 274 G C 1.534 176.435 174.900 0.003 0.000 1.163 274 G CA 1.833 46.944 45.100 0.018 0.000 0.821 274 G HN 2.328 nan 8.290 nan 0.000 0.515 275 G N -1.251 107.545 108.800 -0.006 0.000 2.179 275 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.260 275 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.260 275 G C 0.473 175.350 174.900 -0.038 0.000 0.977 275 G CA 0.468 45.548 45.100 -0.032 0.000 0.641 275 G HN 0.650 nan 8.290 nan 0.000 0.533 276 Q N 0.287 120.078 119.800 -0.015 0.000 2.454 276 Q HA 0.511 4.850 4.340 -0.002 0.000 0.247 276 Q C 0.891 176.899 176.000 0.015 0.000 1.028 276 Q CA 0.346 56.152 55.803 0.006 0.000 0.910 276 Q CB 0.309 29.060 28.738 0.022 0.000 1.276 276 Q HN 0.329 nan 8.270 nan 0.000 0.489 277 E N 1.317 121.552 120.200 0.058 0.000 2.360 277 E HA -0.305 4.044 4.350 -0.002 0.000 0.238 277 E C -0.753 175.872 176.600 0.041 0.000 1.186 277 E CA 0.972 57.437 56.400 0.110 0.000 0.719 277 E CB -1.349 28.448 29.700 0.161 0.000 1.236 277 E HN 0.747 nan 8.360 nan 0.000 0.386 278 R N -0.512 119.949 120.500 -0.065 0.000 3.627 278 R HA -0.281 4.058 4.340 -0.002 0.000 0.281 278 R C 0.440 176.431 176.300 -0.514 0.000 1.140 278 R CA 0.843 56.788 56.100 -0.258 0.000 0.761 278 R CB -1.474 28.686 30.300 -0.233 0.000 1.181 278 R HN 0.395 nan 8.270 nan 0.000 0.472 279 N N -2.531 115.998 118.700 -0.286 0.000 2.900 279 N HA -0.230 4.509 4.740 -0.002 0.000 0.240 279 N C 0.264 175.627 175.510 -0.245 0.000 0.953 279 N CA 1.815 54.716 53.050 -0.248 0.000 0.950 279 N CB -1.108 37.251 38.487 -0.212 0.000 1.102 279 N HN 0.314 nan 8.380 nan 0.000 0.593 280 F N -0.040 119.886 119.950 -0.039 0.000 2.456 280 F HA 0.166 4.692 4.527 -0.002 0.000 0.298 280 F C 1.764 177.527 175.800 -0.062 0.000 1.104 280 F CA 0.803 58.772 58.000 -0.051 0.000 1.435 280 F CB 0.259 39.238 39.000 -0.035 0.000 1.078 280 F HN -0.093 nan 8.300 nan 0.000 0.546 281 R N 0.684 121.250 120.500 0.110 0.000 3.101 281 R HA 0.223 4.562 4.340 -0.002 0.000 0.242 281 R C -3.175 173.141 176.300 0.027 0.000 1.831 281 R CA -1.742 54.390 56.100 0.053 0.000 1.321 281 R CB 0.511 30.869 30.300 0.097 0.000 1.512 281 R HN -0.080 nan 8.270 nan 0.000 0.568 282 P HA 0.420 nan 4.420 nan 0.000 0.273 282 P C -0.110 177.195 177.300 0.009 0.000 1.250 282 P CA 0.406 63.502 63.100 -0.007 0.000 0.793 282 P CB 0.885 32.574 31.700 -0.019 0.000 1.011 283 G N -0.807 108.002 108.800 0.016 0.000 2.697 283 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.684 283 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.684 283 G C -0.673 174.239 174.900 0.021 0.000 1.274 283 G CA -0.889 44.222 45.100 0.019 0.000 0.806 283 G HN 0.556 nan 8.290 nan 0.000 0.644 284 T N 2.367 116.932 114.554 0.018 0.000 2.866 284 T HA 0.308 4.657 4.350 -0.002 0.000 0.293 284 T C 0.760 175.468 174.700 0.013 0.000 1.005 284 T CA 0.724 62.833 62.100 0.015 0.000 1.162 284 T CB 0.443 69.324 68.868 0.021 0.000 0.968 284 T HN 0.605 nan 8.240 nan 0.000 0.530 285 E N 2.756 122.959 120.200 0.006 0.000 2.384 285 E HA 0.043 4.392 4.350 -0.002 0.000 0.266 285 E C 0.543 177.127 176.600 -0.027 0.000 1.012 285 E CA -0.227 56.167 56.400 -0.010 0.000 0.901 285 E CB 0.287 29.974 29.700 -0.021 0.000 0.967 285 E HN 0.344 nan 8.360 nan 0.000 0.435 286 N N 2.629 121.302 118.700 -0.045 0.000 2.663 286 N HA 0.021 4.760 4.740 -0.002 0.000 0.250 286 N C -0.088 175.373 175.510 -0.081 0.000 1.129 286 N CA 0.099 53.123 53.050 -0.043 0.000 0.995 286 N CB 0.369 38.834 38.487 -0.038 0.000 1.324 286 N HN 0.373 nan 8.380 nan 0.000 0.512 287 T N 2.540 117.059 114.554 -0.058 0.000 2.684 287 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 287 T C -0.946 173.715 174.700 -0.064 0.000 1.036 287 T CA 1.276 63.331 62.100 -0.074 0.000 1.148 287 T CB -0.632 68.216 68.868 -0.033 0.000 0.863 287 T HN 0.462 nan 8.240 nan 0.000 0.436 288 P HA -0.001 nan 4.420 nan 0.000 0.217 288 P C 1.676 178.953 177.300 -0.038 0.000 1.150 288 P CA 0.936 64.025 63.100 -0.019 0.000 0.832 288 P CB -0.110 31.591 31.700 0.002 0.000 0.787 289 M N -1.616 117.952 119.600 -0.054 0.000 2.175 289 M HA -0.073 4.406 4.480 -0.002 0.000 0.264 289 M C 2.192 178.434 176.300 -0.096 0.000 1.063 289 M CA 1.536 56.801 55.300 -0.059 0.000 1.119 289 M CB -1.260 31.309 32.600 -0.053 0.000 1.377 289 M HN -0.010 nan 8.290 nan 0.000 0.415 290 I N 0.271 120.730 120.570 -0.184 0.000 2.286 290 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 290 I C 2.611 178.632 176.117 -0.160 0.000 1.115 290 I CA 1.110 62.210 61.300 -0.335 0.000 1.392 290 I CB -0.446 37.178 38.000 -0.627 0.000 1.065 290 I HN 0.204 nan 8.210 nan 0.000 0.418 291 A N 0.717 123.480 122.820 -0.096 0.000 1.902 291 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 291 A C 2.434 180.024 177.584 0.009 0.000 1.181 291 A CA 1.956 53.977 52.037 -0.027 0.000 0.623 291 A CB -1.461 17.531 19.000 -0.014 0.000 0.818 291 A HN 0.459 nan 8.150 nan 0.000 0.443 292 G N -0.472 108.328 108.800 -0.000 0.000 2.422 292 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.218 292 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.218 292 G C 1.485 176.413 174.900 0.048 0.000 1.146 292 G CA 1.154 46.267 45.100 0.021 0.000 0.769 292 G HN 0.452 nan 8.290 nan 0.000 0.547 293 L N 1.445 122.696 121.223 0.046 0.000 2.056 293 L HA 0.173 4.512 4.340 -0.002 0.000 0.207 293 L C 2.815 179.815 176.870 0.216 0.000 1.078 293 L CA 2.188 57.099 54.840 0.118 0.000 0.749 293 L CB -0.860 41.285 42.059 0.143 0.000 0.901 293 L HN 0.165 nan 8.230 nan 0.000 0.433 294 G N -0.967 107.934 108.800 0.169 0.000 2.422 294 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 294 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 294 G C 1.668 176.664 174.900 0.159 0.000 1.146 294 G CA 0.928 46.138 45.100 0.183 0.000 0.769 294 G HN 0.350 nan 8.290 nan 0.000 0.547 295 K N 1.228 121.704 120.400 0.127 0.000 2.097 295 K HA 0.200 4.519 4.320 -0.002 0.000 0.205 295 K C 2.595 179.291 176.600 0.160 0.000 1.050 295 K CA 1.460 57.816 56.287 0.116 0.000 0.938 295 K CB -0.621 31.930 32.500 0.084 0.000 0.718 295 K HN 0.151 nan 8.250 nan 0.000 0.442 296 A N 0.433 123.376 122.820 0.205 0.000 1.972 296 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 296 A C 2.326 180.163 177.584 0.422 0.000 1.169 296 A CA 1.854 54.075 52.037 0.307 0.000 0.635 296 A CB -0.882 18.266 19.000 0.246 0.000 0.810 296 A HN 0.419 nan 8.150 nan 0.000 0.446 297 A N -0.250 122.802 122.820 0.387 0.000 1.929 297 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 297 A C 1.734 179.390 177.584 0.119 0.000 1.176 297 A CA 1.637 53.806 52.037 0.220 0.000 0.628 297 A CB -0.421 18.697 19.000 0.196 0.000 0.816 297 A HN 0.415 nan 8.150 nan 0.000 0.444 298 D N 0.166 120.644 120.400 0.129 0.000 2.144 298 D HA -0.094 4.545 4.640 -0.002 0.000 0.199 298 D C 1.890 178.238 176.300 0.081 0.000 0.984 298 D CA 0.918 54.968 54.000 0.083 0.000 0.834 298 D CB -0.246 40.601 40.800 0.078 0.000 0.955 298 D HN 0.450 nan 8.370 nan 0.000 0.465 299 L N 0.079 121.381 121.223 0.131 0.000 2.093 299 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 299 L C 2.484 179.463 176.870 0.181 0.000 1.085 299 L CA 0.427 55.361 54.840 0.157 0.000 0.755 299 L CB -0.235 41.949 42.059 0.209 0.000 0.904 299 L HN -0.064 nan 8.230 nan 0.000 0.435 300 V N -0.992 119.034 119.914 0.187 0.000 2.295 300 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 300 V C 2.585 178.681 176.094 0.003 0.000 1.049 300 V CA 2.027 64.407 62.300 0.133 0.000 1.024 300 V CB -0.349 31.464 31.823 -0.016 0.000 0.648 300 V HN 0.364 nan 8.190 nan 0.000 0.447 301 S N 0.036 115.729 115.700 -0.011 0.000 2.370 301 S HA -0.243 4.226 4.470 -0.002 0.000 0.226 301 S C 1.940 176.507 174.600 -0.055 0.000 1.033 301 S CA 1.892 60.069 58.200 -0.037 0.000 1.011 301 S CB -0.317 62.870 63.200 -0.021 0.000 0.852 301 S HN 0.908 nan 8.310 nan 0.000 0.457 302 E N 0.501 120.671 120.200 -0.050 0.000 2.299 302 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 302 E C 0.546 177.048 176.600 -0.162 0.000 0.998 302 E CA 0.758 57.110 56.400 -0.080 0.000 0.851 302 E CB -0.022 29.647 29.700 -0.051 0.000 0.795 302 E HN 0.344 nan 8.360 nan 0.000 0.492 303 N N -0.144 118.396 118.700 -0.268 0.000 2.184 303 N HA 0.052 4.792 4.740 -0.002 0.000 0.234 303 N C 0.662 175.718 175.510 -0.757 0.000 1.282 303 N CA -0.069 52.640 53.050 -0.568 0.000 0.877 303 N CB 0.211 38.152 38.487 -0.911 0.000 1.184 303 N HN 0.150 nan 8.380 nan 0.000 0.510 304 C N 1.567 120.656 119.300 -0.352 0.000 2.413 304 C HA -0.080 4.379 4.460 -0.002 0.000 0.276 304 C C 2.316 177.226 174.990 -0.134 0.000 1.248 304 C CA 1.239 60.161 59.018 -0.160 0.000 1.742 304 C CB -0.503 27.212 27.740 -0.042 0.000 2.017 304 C HN 0.444 nan 8.230 nan 0.000 0.481 305 E N -0.607 119.505 120.200 -0.146 0.000 2.153 305 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 305 E C 2.182 178.735 176.600 -0.078 0.000 0.988 305 E CA 1.808 58.156 56.400 -0.086 0.000 0.811 305 E CB -0.188 29.466 29.700 -0.078 0.000 0.746 305 E HN 0.661 nan 8.360 nan 0.000 0.466 306 T N 0.272 114.725 114.554 -0.167 0.000 2.812 306 T HA -0.119 4.230 4.350 -0.002 0.000 0.264 306 T C 1.398 176.105 174.700 0.012 0.000 1.042 306 T CA 0.947 62.976 62.100 -0.118 0.000 1.140 306 T CB -0.251 68.485 68.868 -0.219 0.000 0.870 306 T HN 0.172 nan 8.240 nan 0.000 0.445 307 Y N 1.650 121.948 120.300 -0.004 0.000 2.145 307 Y HA -0.028 4.521 4.550 -0.001 0.000 0.286 307 Y C 2.539 178.468 175.900 0.048 0.000 1.145 307 Y CA 0.335 58.441 58.100 0.012 0.000 1.148 307 Y CB -0.911 37.535 38.460 -0.024 0.000 0.981 307 Y HN 0.333 nan 8.280 nan 0.000 0.507 308 E N 0.116 120.425 120.200 0.182 0.000 2.058 308 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 308 E C 2.340 178.990 176.600 0.082 0.000 0.997 308 E CA 1.327 57.792 56.400 0.109 0.000 0.801 308 E CB -0.205 29.532 29.700 0.062 0.000 0.746 308 E HN 0.370 nan 8.360 nan 0.000 0.450 309 A N 0.026 122.889 122.820 0.072 0.000 1.930 309 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 309 A C 1.941 179.564 177.584 0.063 0.000 1.175 309 A CA 1.757 53.825 52.037 0.052 0.000 0.627 309 A CB -0.806 18.216 19.000 0.036 0.000 0.815 309 A HN 0.505 nan 8.150 nan 0.000 0.443 310 H N -0.403 118.688 119.070 0.035 0.000 2.321 310 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 310 H C 1.926 177.275 175.328 0.036 0.000 1.087 310 H CA 2.253 58.321 56.048 0.033 0.000 1.319 310 H CB -0.283 29.506 29.762 0.045 0.000 1.379 310 H HN 0.414 nan 8.280 nan 0.000 0.501 311 M N -0.364 119.229 119.600 -0.012 0.000 2.108 311 M HA -0.168 4.312 4.480 -0.002 0.000 0.261 311 M C 2.589 178.849 176.300 -0.067 0.000 1.066 311 M CA 1.896 57.162 55.300 -0.058 0.000 1.107 311 M CB -0.172 32.451 32.600 0.039 0.000 1.356 311 M HN 0.239 nan 8.290 nan 0.000 0.406 312 R N 0.473 120.957 120.500 -0.026 0.000 2.081 312 R HA -0.167 4.173 4.340 -0.002 0.000 0.235 312 R C 1.589 177.874 176.300 -0.026 0.000 1.131 312 R CA 1.800 57.896 56.100 -0.008 0.000 0.960 312 R CB -0.147 30.159 30.300 0.011 0.000 0.856 312 R HN 0.295 nan 8.270 nan 0.000 0.436 313 D N 0.421 120.783 120.400 -0.063 0.000 2.117 313 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 313 D C 1.870 178.143 176.300 -0.044 0.000 0.987 313 D CA 1.036 55.004 54.000 -0.053 0.000 0.829 313 D CB -0.046 40.703 40.800 -0.085 0.000 0.961 313 D HN 0.211 nan 8.370 nan 0.000 0.460 314 I N 0.770 121.255 120.570 -0.141 0.000 2.202 314 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 314 I C 2.402 178.545 176.117 0.043 0.000 1.091 314 I CA 0.784 62.042 61.300 -0.070 0.000 1.368 314 I CB -0.955 36.936 38.000 -0.183 0.000 1.058 314 I HN 0.012 nan 8.210 nan 0.000 0.410 315 R N 1.238 121.745 120.500 0.011 0.000 2.092 315 R HA -0.168 4.171 4.340 -0.002 0.000 0.231 315 R C 1.579 177.903 176.300 0.041 0.000 1.119 315 R CA 1.559 57.681 56.100 0.037 0.000 0.970 315 R CB -0.336 29.984 30.300 0.035 0.000 0.864 315 R HN 0.313 nan 8.270 nan 0.000 0.440 316 D N -0.648 119.779 120.400 0.045 0.000 2.149 316 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 316 D C 1.625 177.963 176.300 0.063 0.000 0.972 316 D CA 0.896 54.922 54.000 0.042 0.000 0.835 316 D CB -0.456 40.369 40.800 0.042 0.000 0.966 316 D HN 0.227 nan 8.370 nan 0.000 0.476 317 Y N 1.366 121.649 120.300 -0.029 0.000 2.181 317 Y HA -0.182 4.367 4.550 -0.002 0.000 0.288 317 Y C 2.117 178.001 175.900 -0.026 0.000 1.146 317 Y CA 0.982 59.066 58.100 -0.026 0.000 1.164 317 Y CB -0.466 37.977 38.460 -0.028 0.000 0.982 317 Y HN -0.048 nan 8.280 nan 0.000 0.515 318 L N 0.703 121.911 121.223 -0.025 0.000 2.042 318 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 318 L C 2.068 178.845 176.870 -0.156 0.000 1.076 318 L CA 2.216 56.993 54.840 -0.105 0.000 0.749 318 L CB -0.811 41.245 42.059 -0.005 0.000 0.893 318 L HN 0.310 nan 8.230 nan 0.000 0.432 319 E N -0.747 119.394 120.200 -0.097 0.000 2.072 319 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 319 E C 2.064 178.592 176.600 -0.121 0.000 0.985 319 E CA 1.151 57.497 56.400 -0.089 0.000 0.801 319 E CB -0.140 29.537 29.700 -0.038 0.000 0.750 319 E HN 0.558 nan 8.360 nan 0.000 0.452 320 E N 0.675 120.788 120.200 -0.145 0.000 2.058 320 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 320 E C 2.121 178.584 176.600 -0.229 0.000 0.997 320 E CA 0.901 57.201 56.400 -0.167 0.000 0.801 320 E CB -0.052 29.538 29.700 -0.185 0.000 0.746 320 E HN 0.145 nan 8.360 nan 0.000 0.450 321 R N 0.439 120.725 120.500 -0.356 0.000 2.092 321 R HA -0.009 4.330 4.340 -0.002 0.000 0.231 321 R C 2.626 178.810 176.300 -0.194 0.000 1.119 321 R CA 0.469 56.370 56.100 -0.333 0.000 0.970 321 R CB -0.859 29.159 30.300 -0.471 0.000 0.864 321 R HN 0.245 nan 8.270 nan 0.000 0.440 322 L N 0.831 121.962 121.223 -0.153 0.000 2.046 322 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 322 L C 2.248 179.131 176.870 0.021 0.000 1.077 322 L CA 1.517 56.332 54.840 -0.041 0.000 0.747 322 L CB -0.378 41.576 42.059 -0.174 0.000 0.896 322 L HN 0.227 nan 8.230 nan 0.000 0.432 323 E N -0.088 120.085 120.200 -0.045 0.000 2.150 323 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 323 E C 2.271 178.836 176.600 -0.059 0.000 0.985 323 E CA 0.976 57.358 56.400 -0.031 0.000 0.814 323 E CB -0.143 29.530 29.700 -0.046 0.000 0.752 323 E HN 0.497 nan 8.360 nan 0.000 0.466 324 A N 1.320 124.079 122.820 -0.102 0.000 1.930 324 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 324 A C 2.079 179.564 177.584 -0.164 0.000 1.175 324 A CA 1.732 53.697 52.037 -0.119 0.000 0.627 324 A CB -0.246 18.674 19.000 -0.133 0.000 0.815 324 A HN 0.145 nan 8.150 nan 0.000 0.443 325 E N -1.333 118.722 120.200 -0.243 0.000 2.122 325 E HA 0.029 4.378 4.350 -0.002 0.000 0.190 325 E C 1.068 177.296 176.600 -0.620 0.000 0.977 325 E CA 1.028 57.147 56.400 -0.469 0.000 0.820 325 E CB -0.237 29.050 29.700 -0.688 0.000 0.770 325 E HN 0.533 nan 8.360 nan 0.000 0.462 326 F N -0.420 119.481 119.950 -0.081 0.000 2.704 326 F HA 0.418 4.944 4.527 -0.002 0.000 0.304 326 F C 1.578 177.340 175.800 -0.064 0.000 1.094 326 F CA 0.384 58.346 58.000 -0.063 0.000 1.275 326 F CB 0.309 39.275 39.000 -0.058 0.000 1.073 326 F HN 0.210 nan 8.300 nan 0.000 0.586 327 G N 1.103 109.927 108.800 0.040 0.000 2.611 327 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.301 327 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.301 327 G C 1.229 176.128 174.900 -0.002 0.000 1.233 327 G CA 0.450 45.551 45.100 0.003 0.000 0.993 327 G HN 0.146 nan 8.290 nan 0.000 0.553 328 K N 1.130 121.518 120.400 -0.019 0.000 2.555 328 K HA 0.087 4.406 4.320 -0.002 0.000 0.193 328 K C 2.441 178.991 176.600 -0.083 0.000 1.032 328 K CA 0.613 56.866 56.287 -0.055 0.000 1.004 328 K CB -0.049 32.427 32.500 -0.041 0.000 0.804 328 K HN 0.501 nan 8.250 nan 0.000 0.496 329 R N 0.024 120.515 120.500 -0.015 0.000 2.240 329 R HA 0.151 4.490 4.340 -0.002 0.000 0.203 329 R C 1.022 177.285 176.300 -0.061 0.000 1.011 329 R CA 0.058 56.156 56.100 -0.002 0.000 1.007 329 R CB 0.145 30.509 30.300 0.107 0.000 0.911 329 R HN 0.100 nan 8.270 nan 0.000 0.468 330 I N 1.035 121.569 120.570 -0.060 0.000 2.499 330 I HA 0.100 4.269 4.170 -0.002 0.000 0.296 330 I C -0.440 175.544 176.117 -0.220 0.000 0.992 330 I CA -0.486 60.776 61.300 -0.063 0.000 1.297 330 I CB 0.881 38.899 38.000 0.030 0.000 1.410 330 I HN 0.049 nan 8.210 nan 0.000 0.507 331 H N 7.799 126.897 119.070 0.047 0.000 2.539 331 H HA 0.390 4.945 4.556 -0.002 0.000 0.332 331 H C -0.993 174.358 175.328 0.038 0.000 1.031 331 H CA -0.568 55.489 56.048 0.015 0.000 1.206 331 H CB 1.748 31.502 29.762 -0.014 0.000 1.446 331 H HN 0.430 nan 8.280 nan 0.000 0.496 332 L N 3.561 124.841 121.223 0.096 0.000 2.260 332 L HA 0.184 4.523 4.340 -0.002 0.000 0.289 332 L C 0.772 177.633 176.870 -0.015 0.000 1.057 332 L CA -0.451 54.429 54.840 0.067 0.000 0.811 332 L CB 0.631 42.702 42.059 0.021 0.000 1.184 332 L HN 0.522 nan 8.230 nan 0.000 0.429 333 N N 0.527 119.226 118.700 -0.001 0.000 2.280 333 N HA 0.020 4.759 4.740 -0.002 0.000 0.192 333 N C 0.506 175.960 175.510 -0.094 0.000 1.109 333 N CA 0.167 53.163 53.050 -0.089 0.000 0.855 333 N CB 0.783 39.265 38.487 -0.008 0.000 0.974 333 N HN 0.402 nan 8.380 nan 0.000 0.482 334 S N 0.377 116.063 115.700 -0.023 0.000 2.588 334 S HA 0.264 4.733 4.470 -0.002 0.000 0.245 334 S C 0.488 175.113 174.600 0.043 0.000 1.021 334 S CA -0.346 57.913 58.200 0.099 0.000 1.006 334 S CB 0.533 63.811 63.200 0.130 0.000 0.830 334 S HN 0.097 nan 8.310 nan 0.000 0.468 335 R N 1.196 121.593 120.500 -0.172 0.000 3.220 335 R HA 0.310 4.649 4.340 -0.002 0.000 0.324 335 R C -1.123 175.074 176.300 -0.171 0.000 1.283 335 R CA -0.255 55.781 56.100 -0.106 0.000 1.387 335 R CB -0.395 29.857 30.300 -0.081 0.000 1.413 335 R HN 0.265 nan 8.270 nan 0.000 0.610 336 F N 2.635 122.605 119.950 0.033 0.000 2.429 336 F HA 0.232 4.758 4.527 -0.002 0.000 0.348 336 F C -1.112 174.703 175.800 0.025 0.000 1.109 336 F CA -1.759 56.258 58.000 0.029 0.000 1.232 336 F CB 0.341 39.357 39.000 0.027 0.000 1.157 336 F HN 0.079 nan 8.300 nan 0.000 0.564 337 P HA 0.190 nan 4.420 nan 0.000 0.281 337 P C 0.403 177.767 177.300 0.108 0.000 1.252 337 P CA 0.058 63.228 63.100 0.117 0.000 0.778 337 P CB 1.204 32.956 31.700 0.087 0.000 0.895 338 G N 1.697 110.544 108.800 0.078 0.000 2.148 338 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.254 338 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.254 338 G C -0.021 174.912 174.900 0.054 0.000 0.981 338 G CA 0.231 45.366 45.100 0.058 0.000 0.670 338 G HN 0.775 nan 8.290 nan 0.000 0.528 339 V N -3.919 116.038 119.914 0.072 0.000 3.074 339 V HA 0.893 5.012 4.120 -0.002 0.000 0.314 339 V C 0.021 176.150 176.094 0.060 0.000 1.117 339 V CA -1.525 60.807 62.300 0.054 0.000 1.014 339 V CB 1.950 33.798 31.823 0.042 0.000 1.057 339 V HN 0.261 nan 8.190 nan 0.000 0.438 340 E N 1.528 121.753 120.200 0.042 0.000 2.318 340 E HA 0.654 5.003 4.350 -0.002 0.000 0.265 340 E C -0.565 176.067 176.600 0.053 0.000 1.069 340 E CA -0.743 55.682 56.400 0.042 0.000 0.893 340 E CB 1.500 31.215 29.700 0.026 0.000 1.076 340 E HN 0.803 nan 8.360 nan 0.000 0.414 341 R N 0.874 121.410 120.500 0.059 0.000 2.836 341 R HA 0.459 4.798 4.340 -0.002 0.000 0.269 341 R C -0.784 175.550 176.300 0.057 0.000 1.010 341 R CA -0.949 55.193 56.100 0.069 0.000 0.930 341 R CB 0.580 30.941 30.300 0.102 0.000 1.218 341 R HN 0.317 nan 8.270 nan 0.000 0.473 342 L N 2.033 123.292 121.223 0.060 0.000 2.529 342 L HA 0.073 4.412 4.340 -0.002 0.000 0.287 342 L C -1.101 175.804 176.870 0.059 0.000 1.241 342 L CA -1.191 53.683 54.840 0.057 0.000 0.857 342 L CB 0.530 42.627 42.059 0.064 0.000 1.113 342 L HN 0.629 nan 8.230 nan 0.000 0.504 343 P HA -0.085 nan 4.420 nan 0.000 0.233 343 P C 0.305 177.633 177.300 0.047 0.000 1.167 343 P CA 0.939 64.067 63.100 0.047 0.000 0.770 343 P CB 0.140 31.868 31.700 0.046 0.000 0.837 344 N N -1.244 117.492 118.700 0.060 0.000 2.184 344 N HA 0.034 4.773 4.740 -0.002 0.000 0.206 344 N C -0.295 175.263 175.510 0.080 0.000 1.151 344 N CA 0.077 53.164 53.050 0.063 0.000 0.878 344 N CB -0.269 38.260 38.487 0.069 0.000 1.014 344 N HN -0.184 nan 8.380 nan 0.000 0.512 345 T N 1.035 115.638 114.554 0.082 0.000 2.795 345 T HA 0.366 4.715 4.350 -0.002 0.000 0.282 345 T C -0.927 173.832 174.700 0.098 0.000 0.980 345 T CA -0.431 61.725 62.100 0.093 0.000 1.012 345 T CB 1.414 70.338 68.868 0.092 0.000 0.936 345 T HN 0.288 nan 8.240 nan 0.000 0.457 346 C N 6.085 125.453 119.300 0.114 0.000 2.547 346 C HA 0.488 4.947 4.460 -0.002 0.000 0.327 346 C C -0.338 174.770 174.990 0.196 0.000 1.076 346 C CA -1.087 58.012 59.018 0.135 0.000 1.390 346 C CB -0.754 27.055 27.740 0.115 0.000 1.918 346 C HN 0.872 nan 8.230 nan 0.000 0.438 347 N N 4.441 123.235 118.700 0.157 0.000 2.455 347 N HA 0.656 5.395 4.740 -0.002 0.000 0.280 347 N C -0.809 174.792 175.510 0.151 0.000 1.055 347 N CA 0.072 53.188 53.050 0.109 0.000 0.961 347 N CB 1.034 39.565 38.487 0.073 0.000 1.121 347 N HN 0.713 nan 8.380 nan 0.000 0.476 348 F N -0.062 119.883 119.950 -0.008 0.000 2.662 348 F HA 0.691 5.217 4.527 -0.002 0.000 0.312 348 F C -1.156 174.625 175.800 -0.032 0.000 1.113 348 F CA -0.843 57.144 58.000 -0.020 0.000 0.951 348 F CB 1.155 40.131 39.000 -0.039 0.000 1.344 348 F HN 0.134 nan 8.300 nan 0.000 0.462 349 S N 1.752 117.423 115.700 -0.049 0.000 2.548 349 S HA 0.670 5.139 4.470 -0.002 0.000 0.276 349 S C -1.066 173.590 174.600 0.094 0.000 1.129 349 S CA -0.634 57.490 58.200 -0.127 0.000 0.931 349 S CB 1.593 64.757 63.200 -0.059 0.000 1.068 349 S HN 0.617 nan 8.310 nan 0.000 0.480 350 I N 3.161 123.732 120.570 0.001 0.000 2.359 350 I HA 0.270 4.439 4.170 -0.002 0.000 0.294 350 I C 0.580 176.705 176.117 0.014 0.000 0.987 350 I CA -0.770 60.512 61.300 -0.030 0.000 1.225 350 I CB 1.534 39.409 38.000 -0.208 0.000 1.366 350 I HN 0.680 nan 8.210 nan 0.000 0.466 351 Q N 5.267 125.114 119.800 0.078 0.000 2.392 351 Q HA 0.595 4.934 4.340 -0.002 0.000 0.262 351 Q C -0.077 175.942 176.000 0.031 0.000 1.003 351 Q CA -0.507 55.347 55.803 0.085 0.000 0.888 351 Q CB 1.149 29.969 28.738 0.136 0.000 1.260 351 Q HN 0.876 nan 8.270 nan 0.000 0.435 352 G N 0.412 109.221 108.800 0.015 0.000 2.306 352 G HA2 0.007 3.966 3.960 -0.002 0.000 0.340 352 G HA3 0.007 3.966 3.960 -0.002 0.000 0.340 352 G C 0.061 174.950 174.900 -0.017 0.000 1.630 352 G CA -0.248 44.852 45.100 0.001 0.000 0.937 352 G HN 0.838 nan 8.290 nan 0.000 0.693 353 S N -0.011 115.680 115.700 -0.015 0.000 2.447 353 S HA -0.077 4.392 4.470 -0.002 0.000 0.233 353 S C 1.430 176.006 174.600 -0.040 0.000 1.006 353 S CA 1.621 59.806 58.200 -0.023 0.000 0.957 353 S CB 0.081 63.273 63.200 -0.014 0.000 0.773 353 S HN 0.587 nan 8.310 nan 0.000 0.507 354 Q N 0.529 120.304 119.800 -0.041 0.000 2.320 354 Q HA 0.360 4.699 4.340 -0.002 0.000 0.201 354 Q C 0.407 176.350 176.000 -0.095 0.000 0.910 354 Q CA 0.178 55.944 55.803 -0.061 0.000 0.946 354 Q CB 0.057 28.771 28.738 -0.041 0.000 1.062 354 Q HN 0.586 nan 8.270 nan 0.000 0.503 355 L N 1.273 122.440 121.223 -0.094 0.000 3.096 355 L HA 0.309 4.649 4.340 -0.002 0.000 0.247 355 L C 0.190 176.963 176.870 -0.160 0.000 1.321 355 L CA -0.290 54.480 54.840 -0.118 0.000 1.044 355 L CB 0.199 42.208 42.059 -0.084 0.000 1.434 355 L HN -0.125 nan 8.230 nan 0.000 0.533 356 R N 0.037 120.405 120.500 -0.219 0.000 2.623 356 R HA 0.070 4.409 4.340 -0.002 0.000 0.271 356 R C 1.524 177.659 176.300 -0.275 0.000 1.043 356 R CA 0.464 56.418 56.100 -0.244 0.000 1.083 356 R CB 0.813 30.901 30.300 -0.354 0.000 0.974 356 R HN 0.370 nan 8.270 nan 0.000 0.436 357 G N 2.237 110.940 108.800 -0.160 0.000 2.469 357 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.219 357 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.219 357 G C 1.194 176.044 174.900 -0.083 0.000 1.150 357 G CA 1.285 46.305 45.100 -0.135 0.000 0.763 357 G HN 0.868 nan 8.290 nan 0.000 0.561 358 Y N -0.655 119.617 120.300 -0.046 0.000 2.421 358 Y HA 0.237 4.786 4.550 -0.002 0.000 0.292 358 Y C 2.606 178.494 175.900 -0.019 0.000 1.136 358 Y CA 0.991 59.075 58.100 -0.028 0.000 1.255 358 Y CB -0.307 38.143 38.460 -0.017 0.000 0.991 358 Y HN 0.170 nan 8.280 nan 0.000 0.552 359 M N -0.073 119.158 119.600 -0.615 0.000 2.193 359 M HA -0.101 4.378 4.480 -0.002 0.000 0.265 359 M C 2.062 178.261 176.300 -0.167 0.000 1.071 359 M CA 1.109 56.166 55.300 -0.404 0.000 1.140 359 M CB -0.336 31.967 32.600 -0.494 0.000 1.369 359 M HN 0.216 nan 8.290 nan 0.000 0.423 360 V N 1.058 120.881 119.914 -0.152 0.000 2.295 360 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 360 V C 2.284 178.369 176.094 -0.015 0.000 1.049 360 V CA 1.712 63.972 62.300 -0.066 0.000 1.024 360 V CB -0.615 31.168 31.823 -0.068 0.000 0.648 360 V HN 0.462 nan 8.190 nan 0.000 0.447 361 L N -0.097 121.120 121.223 -0.010 0.000 2.141 361 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 361 L C 2.682 179.571 176.870 0.032 0.000 1.094 361 L CA 1.274 56.129 54.840 0.023 0.000 0.763 361 L CB -0.770 41.306 42.059 0.029 0.000 0.908 361 L HN 0.362 nan 8.230 nan 0.000 0.437 362 A N -0.675 122.165 122.820 0.034 0.000 1.972 362 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 362 A C 2.146 179.748 177.584 0.030 0.000 1.169 362 A CA 1.261 53.324 52.037 0.043 0.000 0.635 362 A CB -0.222 18.814 19.000 0.060 0.000 0.810 362 A HN 0.378 nan 8.150 nan 0.000 0.446 363 Q N -0.973 118.838 119.800 0.019 0.000 2.425 363 Q HA 0.086 4.425 4.340 -0.002 0.000 0.204 363 Q C 0.382 176.401 176.000 0.032 0.000 0.933 363 Q CA 0.108 55.924 55.803 0.022 0.000 0.939 363 Q CB -0.624 28.123 28.738 0.015 0.000 1.044 363 Q HN 0.624 nan 8.270 nan 0.000 0.513 364 C N 2.091 121.413 119.300 0.037 0.000 2.601 364 C HA 0.134 4.593 4.460 -0.002 0.000 0.409 364 C C 1.643 176.658 174.990 0.042 0.000 1.293 364 C CA -0.381 58.664 59.018 0.046 0.000 2.101 364 C CB 0.610 28.382 27.740 0.054 0.000 2.639 364 C HN 0.410 nan 8.230 nan 0.000 0.592 365 Q N 0.913 120.739 119.800 0.043 0.000 2.352 365 Q HA 0.075 4.414 4.340 -0.002 0.000 0.212 365 Q C 1.411 177.437 176.000 0.043 0.000 0.888 365 Q CA 0.754 56.581 55.803 0.039 0.000 0.934 365 Q CB 0.408 29.167 28.738 0.036 0.000 1.093 365 Q HN 0.857 nan 8.270 nan 0.000 0.523 366 T N -0.030 114.554 114.554 0.049 0.000 3.115 366 T HA 0.144 4.493 4.350 -0.002 0.000 0.256 366 T C 0.251 174.988 174.700 0.061 0.000 0.970 366 T CA -0.351 61.781 62.100 0.055 0.000 1.010 366 T CB 0.352 69.253 68.868 0.055 0.000 1.151 366 T HN 0.046 nan 8.240 nan 0.000 0.479 367 L N 3.196 124.455 121.223 0.060 0.000 2.453 367 L HA 0.413 4.752 4.340 -0.002 0.000 0.272 367 L C -1.073 175.822 176.870 0.041 0.000 1.182 367 L CA 0.150 55.024 54.840 0.056 0.000 0.858 367 L CB 0.022 42.119 42.059 0.064 0.000 1.120 367 L HN 0.168 nan 8.230 nan 0.000 0.474 368 L N 6.682 127.915 121.223 0.017 0.000 2.316 368 L HA 0.827 5.166 4.340 -0.002 0.000 0.280 368 L C -0.067 176.724 176.870 -0.132 0.000 1.006 368 L CA -0.176 54.652 54.840 -0.020 0.000 0.836 368 L CB 0.971 43.062 42.059 0.053 0.000 1.221 368 L HN 0.899 nan 8.230 nan 0.000 0.418 369 A N 2.464 125.232 122.820 -0.087 0.000 2.733 369 A HA 0.972 5.291 4.320 -0.002 0.000 0.299 369 A C -0.814 176.730 177.584 -0.066 0.000 1.252 369 A CA -0.179 51.795 52.037 -0.105 0.000 0.677 369 A CB 1.943 20.931 19.000 -0.020 0.000 1.361 369 A HN 0.571 nan 8.150 nan 0.000 0.528 370 S N -1.856 113.815 115.700 -0.049 0.000 2.638 370 S HA 0.540 5.009 4.470 -0.002 0.000 0.274 370 S C 0.215 174.800 174.600 -0.024 0.000 1.157 370 S CA 0.126 58.309 58.200 -0.029 0.000 0.826 370 S CB 0.929 64.109 63.200 -0.034 0.000 1.139 370 S HN 2.026 nan 8.310 nan 0.000 0.474 371 V N -1.765 118.147 119.914 -0.004 0.000 3.650 371 V HA 0.701 4.820 4.120 -0.002 0.000 0.271 371 V C 0.864 176.965 176.094 0.012 0.000 1.281 371 V CA 1.050 63.346 62.300 -0.005 0.000 1.120 371 V CB -0.638 31.206 31.823 0.035 0.000 0.856 371 V HN 1.394 nan 8.190 nan 0.000 0.443 372 G N -0.522 108.287 108.800 0.015 0.000 2.474 372 G HA2 0.579 4.538 3.960 -0.002 0.000 0.234 372 G HA3 0.579 4.538 3.960 -0.002 0.000 0.234 372 G C -0.562 174.322 174.900 -0.027 0.000 1.204 372 G CA -0.248 44.870 45.100 0.030 0.000 0.939 372 G HN 0.753 nan 8.290 nan 0.000 0.491 373 A N -0.051 122.693 122.820 -0.126 0.000 2.386 373 A HA 0.579 4.898 4.320 -0.002 0.000 0.248 373 A C 1.659 179.129 177.584 -0.190 0.000 1.082 373 A CA 0.962 52.863 52.037 -0.226 0.000 0.789 373 A CB 0.383 19.093 19.000 -0.483 0.000 1.025 373 A HN 1.166 nan 8.150 nan 0.000 0.490 374 S N 0.364 116.008 115.700 -0.093 0.000 2.374 374 S HA -0.250 4.219 4.470 -0.002 0.000 0.227 374 S C 1.945 176.515 174.600 -0.050 0.000 1.037 374 S CA 1.926 60.101 58.200 -0.041 0.000 1.024 374 S CB -0.909 62.299 63.200 0.013 0.000 0.861 374 S HN 1.079 nan 8.310 nan 0.000 0.456 375 C N 0.962 120.207 119.300 -0.092 0.000 2.422 375 C HA 0.029 4.488 4.460 -0.002 0.000 0.286 375 C C 1.775 176.789 174.990 0.040 0.000 1.412 375 C CA 0.104 59.092 59.018 -0.050 0.000 1.786 375 C CB -2.075 25.627 27.740 -0.063 0.000 1.835 375 C HN 0.606 nan 8.230 nan 0.000 0.533 376 H N 1.638 120.701 119.070 -0.011 0.000 2.539 376 H HA 0.046 4.601 4.556 -0.002 0.000 0.269 376 H C 2.357 177.686 175.328 0.001 0.000 0.980 376 H CA 0.405 56.458 56.048 0.008 0.000 1.152 376 H CB 0.242 30.010 29.762 0.010 0.000 1.407 376 H HN 0.732 nan 8.280 nan 0.000 0.564 377 S N 1.231 116.973 115.700 0.070 0.000 2.402 377 S HA -0.238 4.231 4.470 -0.002 0.000 0.233 377 S C 1.770 176.348 174.600 -0.038 0.000 1.030 377 S CA 1.592 59.800 58.200 0.014 0.000 1.003 377 S CB -0.220 62.974 63.200 -0.009 0.000 0.813 377 S HN 0.592 nan 8.310 nan 0.000 0.477 378 D N 0.627 120.973 120.400 -0.090 0.000 2.392 378 D HA -0.130 4.509 4.640 -0.002 0.000 0.228 378 D C 0.221 176.250 176.300 -0.453 0.000 1.003 378 D CA 0.797 54.636 54.000 -0.269 0.000 0.917 378 D CB -0.782 39.819 40.800 -0.331 0.000 0.890 378 D HN 0.767 nan 8.370 nan 0.000 0.532 379 H N -0.592 118.449 119.070 -0.047 0.000 2.825 379 H HA 0.234 4.790 4.556 -0.001 0.000 0.226 379 H C 0.195 175.473 175.328 -0.082 0.000 1.414 379 H CA -0.392 55.609 56.048 -0.078 0.000 1.198 379 H CB 0.488 30.203 29.762 -0.078 0.000 2.013 379 H HN 0.003 nan 8.280 nan 0.000 0.530 380 E N 0.715 120.896 120.200 -0.032 0.000 2.396 380 E HA -0.157 4.192 4.350 -0.002 0.000 0.200 380 E C 0.824 177.397 176.600 -0.046 0.000 1.023 380 E CA 1.224 57.598 56.400 -0.043 0.000 0.857 380 E CB 0.186 29.837 29.700 -0.081 0.000 0.775 380 E HN 0.649 nan 8.360 nan 0.000 0.525 381 D N -0.331 119.994 120.400 -0.125 0.000 2.379 381 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 381 D C 0.185 176.496 176.300 0.019 0.000 1.065 381 D CA -0.033 53.947 54.000 -0.033 0.000 0.848 381 D CB 0.010 40.716 40.800 -0.157 0.000 0.949 381 D HN -0.088 nan 8.370 nan 0.000 0.509 382 R N 1.397 121.893 120.500 -0.006 0.000 2.221 382 R HA 0.436 4.775 4.340 -0.002 0.000 0.327 382 R C -2.426 173.861 176.300 -0.021 0.000 1.033 382 R CA -1.633 54.444 56.100 -0.039 0.000 0.887 382 R CB 0.479 30.712 30.300 -0.111 0.000 1.057 382 R HN -0.006 nan 8.270 nan 0.000 0.455 383 P HA -0.115 nan 4.420 nan 0.000 0.263 383 P C -0.284 177.001 177.300 -0.025 0.000 1.175 383 P CA 0.166 63.258 63.100 -0.013 0.000 0.761 383 P CB 0.619 32.306 31.700 -0.022 0.000 0.794 384 S N 4.662 120.357 115.700 -0.007 0.000 2.629 384 S HA 0.018 4.487 4.470 -0.002 0.000 0.302 384 S C -1.310 173.281 174.600 -0.016 0.000 1.244 384 S CA -0.747 57.454 58.200 0.001 0.000 1.098 384 S CB -0.315 62.907 63.200 0.037 0.000 0.858 384 S HN 0.247 nan 8.310 nan 0.000 0.502 385 P HA -0.091 nan 4.420 nan 0.000 0.216 385 P C 1.541 178.832 177.300 -0.015 0.000 1.150 385 P CA 0.612 63.681 63.100 -0.053 0.000 0.837 385 P CB 0.063 31.701 31.700 -0.103 0.000 0.786 386 V N -0.478 119.445 119.914 0.015 0.000 2.295 386 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 386 V C 2.414 178.533 176.094 0.042 0.000 1.049 386 V CA 1.675 63.997 62.300 0.037 0.000 1.024 386 V CB -1.206 30.659 31.823 0.070 0.000 0.648 386 V HN 0.069 nan 8.190 nan 0.000 0.447 387 L N -0.786 120.466 121.223 0.049 0.000 2.083 387 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 387 L C 2.413 179.314 176.870 0.052 0.000 1.083 387 L CA 1.387 56.268 54.840 0.068 0.000 0.752 387 L CB -0.630 41.459 42.059 0.051 0.000 0.899 387 L HN 0.304 nan 8.230 nan 0.000 0.433 388 L N -0.776 120.459 121.223 0.020 0.000 2.046 388 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 388 L C 2.717 179.597 176.870 0.016 0.000 1.077 388 L CA 1.100 55.945 54.840 0.009 0.000 0.747 388 L CB -0.595 41.456 42.059 -0.013 0.000 0.896 388 L HN 0.187 nan 8.230 nan 0.000 0.432 389 S N -1.101 114.605 115.700 0.011 0.000 2.419 389 S HA -0.173 4.296 4.470 -0.002 0.000 0.235 389 S C 1.750 176.360 174.600 0.017 0.000 1.019 389 S CA 1.189 59.394 58.200 0.009 0.000 0.982 389 S CB -0.375 62.826 63.200 0.002 0.000 0.789 389 S HN 0.483 nan 8.310 nan 0.000 0.490 390 C N 0.948 120.270 119.300 0.037 0.000 2.613 390 C HA 0.446 4.905 4.460 -0.002 0.000 0.273 390 C C 1.950 177.029 174.990 0.149 0.000 1.304 390 C CA -0.053 58.996 59.018 0.053 0.000 1.702 390 C CB -1.307 26.474 27.740 0.068 0.000 1.792 390 C HN 0.762 nan 8.230 nan 0.000 0.588 391 G N 0.801 109.660 108.800 0.099 0.000 2.157 391 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.239 391 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.239 391 G C -0.072 174.876 174.900 0.079 0.000 0.982 391 G CA -0.374 44.782 45.100 0.094 0.000 0.650 391 G HN 0.403 nan 8.290 nan 0.000 0.527 392 I N 2.957 123.574 120.570 0.080 0.000 2.452 392 I HA 0.252 4.422 4.170 -0.002 0.000 0.287 392 I C -1.200 174.906 176.117 -0.018 0.000 1.079 392 I CA -2.735 58.576 61.300 0.019 0.000 1.387 392 I CB 0.199 38.212 38.000 0.021 0.000 1.404 392 I HN 0.020 nan 8.210 nan 0.000 0.522 393 P HA 0.008 nan 4.420 nan 0.000 0.272 393 P C 1.024 178.284 177.300 -0.066 0.000 1.223 393 P CA -0.114 62.953 63.100 -0.054 0.000 0.784 393 P CB 1.681 33.343 31.700 -0.065 0.000 0.923 394 V N 2.211 122.096 119.914 -0.049 0.000 2.380 394 V HA -0.246 3.873 4.120 -0.002 0.000 0.251 394 V C 2.058 178.116 176.094 -0.060 0.000 1.063 394 V CA 2.722 64.993 62.300 -0.047 0.000 1.055 394 V CB -1.140 30.663 31.823 -0.034 0.000 0.657 394 V HN 0.684 nan 8.190 nan 0.000 0.455 395 D N -0.667 119.692 120.400 -0.069 0.000 2.178 395 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 395 D C 2.000 178.235 176.300 -0.109 0.000 0.980 395 D CA 1.694 55.650 54.000 -0.074 0.000 0.842 395 D CB -0.441 40.321 40.800 -0.064 0.000 0.948 395 D HN 0.462 nan 8.370 nan 0.000 0.472 396 V N 1.571 121.384 119.914 -0.169 0.000 2.407 396 V HA -0.071 4.048 4.120 -0.002 0.000 0.245 396 V C 2.954 178.965 176.094 -0.139 0.000 1.041 396 V CA 1.407 63.571 62.300 -0.227 0.000 1.040 396 V CB -0.690 30.904 31.823 -0.381 0.000 0.671 396 V HN 0.317 nan 8.190 nan 0.000 0.455 397 A N 0.340 123.100 122.820 -0.101 0.000 1.933 397 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 397 A C 2.381 179.929 177.584 -0.060 0.000 1.175 397 A CA 2.056 54.054 52.037 -0.066 0.000 0.628 397 A CB -0.595 18.380 19.000 -0.041 0.000 0.814 397 A HN 0.477 nan 8.150 nan 0.000 0.444 398 R N -0.464 120.003 120.500 -0.055 0.000 2.152 398 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 398 R C 0.448 176.714 176.300 -0.057 0.000 1.117 398 R CA 1.558 57.636 56.100 -0.036 0.000 0.981 398 R CB -0.132 30.152 30.300 -0.027 0.000 0.870 398 R HN 0.450 nan 8.270 nan 0.000 0.451 399 N N -0.085 118.559 118.700 -0.094 0.000 2.235 399 N HA 0.148 4.887 4.740 -0.002 0.000 0.209 399 N C -0.858 174.527 175.510 -0.209 0.000 1.122 399 N CA 0.289 53.259 53.050 -0.133 0.000 0.845 399 N CB 1.197 39.615 38.487 -0.115 0.000 1.004 399 N HN 0.191 nan 8.380 nan 0.000 0.499 400 A N 0.265 122.974 122.820 -0.185 0.000 2.425 400 A HA 0.493 4.812 4.320 -0.002 0.000 0.249 400 A C -0.039 177.358 177.584 -0.312 0.000 1.084 400 A CA -0.041 51.839 52.037 -0.263 0.000 0.781 400 A CB 0.554 19.466 19.000 -0.147 0.000 1.019 400 A HN 0.004 nan 8.150 nan 0.000 0.490 401 V N 2.859 122.458 119.914 -0.525 0.000 2.638 401 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 401 V C 0.076 175.991 176.094 -0.298 0.000 1.052 401 V CA -0.693 61.346 62.300 -0.436 0.000 0.885 401 V CB 1.859 33.315 31.823 -0.611 0.000 0.999 401 V HN 0.969 nan 8.190 nan 0.000 0.424 402 R N 4.540 124.983 120.500 -0.094 0.000 2.229 402 R HA 0.639 4.978 4.340 -0.002 0.000 0.332 402 R C -1.414 174.919 176.300 0.055 0.000 0.989 402 R CA -0.487 55.616 56.100 0.005 0.000 0.842 402 R CB 0.707 31.010 30.300 0.005 0.000 1.119 402 R HN 0.675 nan 8.270 nan 0.000 0.456 403 L N 3.641 124.946 121.223 0.137 0.000 2.295 403 L HA 0.429 4.768 4.340 -0.002 0.000 0.285 403 L C -0.315 176.615 176.870 0.100 0.000 1.035 403 L CA -0.658 54.257 54.840 0.125 0.000 0.806 403 L CB 1.927 44.094 42.059 0.180 0.000 1.214 403 L HN 0.714 nan 8.230 nan 0.000 0.426 404 S N 1.971 117.721 115.700 0.084 0.000 2.736 404 S HA 0.581 5.050 4.470 -0.002 0.000 0.285 404 S C -0.482 174.262 174.600 0.240 0.000 1.163 404 S CA -0.868 57.410 58.200 0.130 0.000 1.025 404 S CB 1.342 64.608 63.200 0.110 0.000 1.030 404 S HN 0.415 nan 8.310 nan 0.000 0.486 405 V N 1.228 121.261 119.914 0.199 0.000 3.295 405 V HA 1.031 5.150 4.120 -0.002 0.000 0.308 405 V C 0.599 176.677 176.094 -0.027 0.000 1.068 405 V CA 0.208 62.635 62.300 0.211 0.000 1.062 405 V CB 0.809 32.699 31.823 0.112 0.000 1.162 405 V HN 1.155 nan 8.190 nan 0.000 0.456 406 G N 0.558 109.135 108.800 -0.372 0.000 3.222 406 G HA2 0.450 4.409 3.960 -0.002 0.000 0.263 406 G HA3 0.450 4.409 3.960 -0.002 0.000 0.263 406 G C 0.160 174.909 174.900 -0.252 0.000 1.312 406 G CA -0.748 43.843 45.100 -0.848 0.000 0.934 406 G HN 0.683 nan 8.290 nan 0.000 0.577 407 R N -0.410 119.942 120.500 -0.247 0.000 2.115 407 R HA -0.041 4.298 4.340 -0.002 0.000 0.230 407 R C 2.497 178.725 176.300 -0.120 0.000 1.111 407 R CA 1.805 57.799 56.100 -0.178 0.000 0.976 407 R CB -0.080 29.893 30.300 -0.544 0.000 0.870 407 R HN 0.448 nan 8.270 nan 0.000 0.445 408 S N -0.758 114.925 115.700 -0.029 0.000 2.556 408 S HA 0.066 4.535 4.470 -0.002 0.000 0.216 408 S C 0.532 175.227 174.600 0.159 0.000 0.970 408 S CA -0.444 57.775 58.200 0.032 0.000 0.912 408 S CB 0.310 63.568 63.200 0.096 0.000 0.790 408 S HN -0.046 nan 8.310 nan 0.000 0.504 409 T N 3.955 118.658 114.554 0.248 0.000 2.916 409 T HA 0.394 4.743 4.350 -0.002 0.000 0.303 409 T C 0.435 175.302 174.700 0.278 0.000 1.025 409 T CA 0.311 62.569 62.100 0.263 0.000 1.142 409 T CB 0.931 69.936 68.868 0.228 0.000 0.947 409 T HN 0.631 nan 8.240 nan 0.000 0.544 410 T N 0.546 115.208 114.554 0.181 0.000 2.940 410 T HA 0.457 4.806 4.350 -0.002 0.000 0.288 410 T C 1.236 175.982 174.700 0.076 0.000 1.045 410 T CA -1.203 60.976 62.100 0.131 0.000 1.018 410 T CB 1.624 70.546 68.868 0.091 0.000 1.151 410 T HN 0.456 nan 8.240 nan 0.000 0.529 411 R N 0.202 120.691 120.500 -0.018 0.000 2.120 411 R HA -0.042 4.297 4.340 -0.002 0.000 0.234 411 R C 2.619 178.943 176.300 0.040 0.000 1.123 411 R CA 1.311 57.345 56.100 -0.109 0.000 0.975 411 R CB -0.847 29.125 30.300 -0.546 0.000 0.866 411 R HN 0.822 nan 8.270 nan 0.000 0.446 412 A N 1.347 124.183 122.820 0.026 0.000 1.933 412 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 412 A C 1.879 179.518 177.584 0.092 0.000 1.175 412 A CA 1.339 53.413 52.037 0.062 0.000 0.628 412 A CB -0.285 18.739 19.000 0.041 0.000 0.814 412 A HN 0.322 nan 8.150 nan 0.000 0.444 413 E N -0.426 119.833 120.200 0.099 0.000 2.106 413 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 413 E C 1.966 178.638 176.600 0.120 0.000 0.984 413 E CA 1.129 57.594 56.400 0.109 0.000 0.806 413 E CB -0.252 29.525 29.700 0.127 0.000 0.750 413 E HN 0.394 nan 8.360 nan 0.000 0.458 414 V N 2.146 122.149 119.914 0.149 0.000 2.332 414 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 414 V C 1.720 177.888 176.094 0.124 0.000 1.055 414 V CA 1.980 64.374 62.300 0.156 0.000 1.038 414 V CB -0.400 31.579 31.823 0.261 0.000 0.651 414 V HN 0.233 nan 8.190 nan 0.000 0.450 415 D N -0.173 120.322 120.400 0.159 0.000 2.178 415 D HA -0.102 4.537 4.640 -0.002 0.000 0.202 415 D C 2.150 178.488 176.300 0.064 0.000 0.974 415 D CA 1.031 55.092 54.000 0.102 0.000 0.841 415 D CB -0.118 40.755 40.800 0.123 0.000 0.953 415 D HN 0.360 nan 8.370 nan 0.000 0.478 416 L N 0.605 121.870 121.223 0.071 0.000 2.046 416 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 416 L C 2.448 179.352 176.870 0.057 0.000 1.077 416 L CA 0.834 55.709 54.840 0.059 0.000 0.747 416 L CB -0.456 41.642 42.059 0.064 0.000 0.896 416 L HN 0.107 nan 8.230 nan 0.000 0.432 417 I N -3.570 117.038 120.570 0.063 0.000 2.761 417 I HA -0.053 4.116 4.170 -0.002 0.000 0.261 417 I C 2.091 178.240 176.117 0.054 0.000 1.198 417 I CA 1.021 62.357 61.300 0.061 0.000 1.482 417 I CB -0.722 37.318 38.000 0.066 0.000 1.100 417 I HN -0.166 nan 8.210 nan 0.000 0.445 418 V N 0.806 120.741 119.914 0.035 0.000 2.427 418 V HA -0.182 3.938 4.120 -0.002 0.000 0.248 418 V C 2.733 178.854 176.094 0.045 0.000 1.051 418 V CA 1.668 63.987 62.300 0.033 0.000 1.048 418 V CB -0.802 31.004 31.823 -0.028 0.000 0.666 418 V HN 0.459 nan 8.190 nan 0.000 0.456 419 Q N -0.330 119.484 119.800 0.023 0.000 2.084 419 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 419 Q C 2.063 178.093 176.000 0.050 0.000 0.978 419 Q CA 1.909 57.723 55.803 0.019 0.000 0.844 419 Q CB -0.650 28.096 28.738 0.014 0.000 0.898 419 Q HN 0.661 nan 8.270 nan 0.000 0.426 420 D N 0.316 120.753 120.400 0.062 0.000 2.123 420 D HA -0.116 4.523 4.640 -0.002 0.000 0.196 420 D C 2.011 178.371 176.300 0.101 0.000 0.992 420 D CA 0.851 54.893 54.000 0.070 0.000 0.833 420 D CB -0.140 40.700 40.800 0.066 0.000 0.954 420 D HN 0.160 nan 8.370 nan 0.000 0.455 421 L N 0.107 121.413 121.223 0.139 0.000 2.056 421 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 421 L C 2.614 179.678 176.870 0.323 0.000 1.078 421 L CA 1.115 56.077 54.840 0.204 0.000 0.749 421 L CB -0.428 41.755 42.059 0.207 0.000 0.901 421 L HN 0.070 nan 8.230 nan 0.000 0.433 422 K N -0.125 120.469 120.400 0.325 0.000 2.026 422 K HA -0.270 4.049 4.320 -0.002 0.000 0.208 422 K C 2.250 178.936 176.600 0.143 0.000 1.048 422 K CA 1.592 58.016 56.287 0.229 0.000 0.929 422 K CB -0.162 32.324 32.500 -0.023 0.000 0.713 422 K HN 0.200 nan 8.250 nan 0.000 0.439 423 Q N 0.980 120.836 119.800 0.093 0.000 2.061 423 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 423 Q C 1.843 177.886 176.000 0.070 0.000 0.984 423 Q CA 2.104 57.946 55.803 0.065 0.000 0.846 423 Q CB -0.385 28.383 28.738 0.049 0.000 0.902 423 Q HN 0.404 nan 8.270 nan 0.000 0.421 424 A N 0.310 123.179 122.820 0.082 0.000 1.933 424 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 424 A C 2.410 180.030 177.584 0.060 0.000 1.175 424 A CA 1.706 53.780 52.037 0.062 0.000 0.628 424 A CB -0.722 18.314 19.000 0.058 0.000 0.814 424 A HN 0.274 nan 8.150 nan 0.000 0.444 425 V N 0.760 120.735 119.914 0.100 0.000 2.427 425 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 425 V C 2.279 178.419 176.094 0.077 0.000 1.051 425 V CA 2.062 64.418 62.300 0.094 0.000 1.048 425 V CB -0.909 31.028 31.823 0.191 0.000 0.666 425 V HN 0.543 nan 8.190 nan 0.000 0.456 426 N N 0.474 119.223 118.700 0.083 0.000 2.142 426 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 426 N C 2.151 177.683 175.510 0.036 0.000 1.023 426 N CA 1.829 54.912 53.050 0.055 0.000 0.852 426 N CB -0.678 37.837 38.487 0.046 0.000 0.998 426 N HN 0.644 nan 8.380 nan 0.000 0.424 427 Q N 1.130 120.950 119.800 0.033 0.000 2.096 427 Q HA -0.032 4.307 4.340 -0.002 0.000 0.204 427 Q C 2.363 178.371 176.000 0.013 0.000 0.982 427 Q CA 1.344 57.160 55.803 0.021 0.000 0.850 427 Q CB -1.047 27.703 28.738 0.020 0.000 0.901 427 Q HN 0.438 nan 8.270 nan 0.000 0.422 428 L N -0.273 120.956 121.223 0.010 0.000 2.156 428 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 428 L C 2.270 179.139 176.870 -0.002 0.000 1.095 428 L CA 1.333 56.170 54.840 -0.005 0.000 0.770 428 L CB -0.036 42.011 42.059 -0.020 0.000 0.914 428 L HN 0.537 nan 8.230 nan 0.000 0.439 429 E N -0.389 119.817 120.200 0.010 0.000 2.474 429 E HA 0.078 4.427 4.350 -0.002 0.000 0.194 429 E C 1.187 177.795 176.600 0.012 0.000 1.041 429 E CA 0.065 56.471 56.400 0.011 0.000 0.874 429 E CB 0.338 30.051 29.700 0.022 0.000 0.914 429 E HN 0.422 nan 8.360 nan 0.000 0.498 430 G N 2.745 111.553 108.800 0.013 0.000 2.494 430 G HA2 0.189 4.148 3.960 -0.002 0.000 0.270 430 G HA3 0.189 4.148 3.960 -0.002 0.000 0.270 430 G C -1.826 173.079 174.900 0.008 0.000 1.423 430 G CA -0.750 44.357 45.100 0.012 0.000 1.055 430 G HN -0.003 nan 8.290 nan 0.000 0.536 431 P HA 0.367 nan 4.420 nan 0.000 0.267 431 P C 0.182 177.486 177.300 0.006 0.000 1.200 431 P CA -0.107 62.997 63.100 0.007 0.000 0.772 431 P CB 0.478 32.182 31.700 0.007 0.000 0.855 432 V N 0.000 119.917 119.914 0.006 0.000 2.409 432 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 432 V CA 0.000 62.303 62.300 0.006 0.000 1.235 432 V CB 0.000 31.826 31.823 0.005 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556