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 3a9y_1_A DATA FIRST_RESID 18 DATA SEQUENCE RKVYMDYNAT TPLEPEVIQA VTEAMKEAWG NPSSSYVAGR KAKDIINTAR DATA SEQUENCE ASLAKMIGGK PQDIIFTSGG TESNNLVIHS TVRCFHEQQT LXXXXXXXXX DATA SEQUENCE XXXGTRPHFI 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 0.000 176.330 176.300 0.050 0.000 0.893 18 R CA 0.000 56.124 56.100 0.041 0.000 0.921 18 R CB 0.000 30.320 30.300 0.033 0.000 0.687 19 K N 0.531 120.964 120.400 0.056 0.000 2.098 19 K HA 0.703 5.023 4.320 -0.000 0.000 0.257 19 K C -0.546 176.110 176.600 0.094 0.000 0.999 19 K CA -0.702 55.627 56.287 0.071 0.000 0.924 19 K CB 1.945 34.488 32.500 0.072 0.000 1.028 19 K HN 0.080 nan 8.250 nan 0.000 0.466 20 V N 3.010 122.988 119.914 0.106 0.000 2.376 20 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 20 V C -0.914 175.272 176.094 0.155 0.000 1.015 20 V CA -0.947 61.433 62.300 0.133 0.000 0.834 20 V CB 0.823 32.714 31.823 0.113 0.000 1.001 20 V HN 0.565 nan 8.190 nan 0.000 0.428 21 Y N 6.008 126.325 120.300 0.027 0.000 2.359 21 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 21 Y C 0.590 176.477 175.900 -0.022 0.000 1.058 21 Y CA -0.203 57.858 58.100 -0.065 0.000 1.244 21 Y CB 1.088 39.430 38.460 -0.197 0.000 1.187 21 Y HN 0.595 nan 8.280 nan 0.000 0.510 22 M N 5.611 124.957 119.600 -0.423 0.000 3.731 22 M HA 0.119 4.599 4.480 -0.000 0.000 0.442 22 M C -0.839 175.208 176.300 -0.421 0.000 1.776 22 M CA 0.114 55.281 55.300 -0.222 0.000 0.646 22 M CB 0.563 33.154 32.600 -0.017 0.000 1.439 22 M HN 0.563 nan 8.290 nan 0.000 0.523 23 D N -0.918 118.864 120.400 -1.030 0.000 2.837 23 D HA 0.190 4.830 4.640 -0.000 0.000 0.340 23 D C 0.552 176.562 176.300 -0.484 0.000 1.451 23 D CA -0.050 53.525 54.000 -0.708 0.000 0.798 23 D CB 0.351 40.716 40.800 -0.725 0.000 1.169 23 D HN 0.191 nan 8.370 nan 0.000 0.449 24 Y N -0.050 120.164 120.300 -0.144 0.000 2.403 24 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 24 Y C 1.862 177.771 175.900 0.015 0.000 1.143 24 Y CA 0.846 58.990 58.100 0.073 0.000 1.257 24 Y CB -0.163 38.354 38.460 0.096 0.000 0.984 24 Y HN 0.112 nan 8.280 nan 0.000 0.550 25 N N -0.552 118.217 118.700 0.115 0.000 2.457 25 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 25 N C 1.799 177.331 175.510 0.036 0.000 1.050 25 N CA 0.907 53.998 53.050 0.067 0.000 0.906 25 N CB -0.218 38.304 38.487 0.058 0.000 0.968 25 N HN 0.359 nan 8.380 nan 0.000 0.445 26 A N -1.281 121.560 122.820 0.035 0.000 1.878 26 A HA 0.153 4.473 4.320 -0.000 0.000 0.213 26 A C 1.108 178.769 177.584 0.129 0.000 1.192 26 A CA 1.193 53.267 52.037 0.060 0.000 0.619 26 A CB 0.070 19.090 19.000 0.034 0.000 0.837 26 A HN 0.240 nan 8.150 nan 0.000 0.446 27 T N -2.351 112.286 114.554 0.138 0.000 2.774 27 T HA 0.471 4.821 4.350 -0.000 0.000 0.325 27 T C -1.266 173.485 174.700 0.085 0.000 1.753 27 T CA 0.089 62.299 62.100 0.182 0.000 1.024 27 T CB 0.922 69.946 68.868 0.260 0.000 1.628 27 T HN 0.748 nan 8.240 nan 0.000 0.497 28 T N 1.490 116.016 114.554 -0.048 0.000 2.916 28 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 28 T C -2.845 171.688 174.700 -0.279 0.000 1.055 28 T CA -1.614 60.334 62.100 -0.254 0.000 1.009 28 T CB 1.804 70.222 68.868 -0.749 0.000 1.118 28 T HN 0.522 nan 8.240 nan 0.000 0.497 29 P HA 0.396 nan 4.420 nan 0.000 0.276 29 P C -0.587 176.713 177.300 -0.001 0.000 1.261 29 P CA -0.758 62.270 63.100 -0.120 0.000 0.800 29 P CB 0.834 32.499 31.700 -0.057 0.000 1.066 30 L N 0.825 122.075 121.223 0.045 0.000 2.350 30 L HA 0.239 4.579 4.340 -0.000 0.000 0.275 30 L C 1.242 178.210 176.870 0.163 0.000 1.099 30 L CA -0.574 54.327 54.840 0.102 0.000 0.808 30 L CB 0.173 42.259 42.059 0.045 0.000 1.149 30 L HN 0.296 nan 8.230 nan 0.000 0.442 31 E N 3.142 123.457 120.200 0.191 0.000 2.383 31 E HA 0.058 4.408 4.350 -0.000 0.000 0.264 31 E C -1.627 175.020 176.600 0.078 0.000 1.050 31 E CA -1.481 54.992 56.400 0.121 0.000 0.896 31 E CB 1.027 30.773 29.700 0.076 0.000 0.982 31 E HN 0.351 nan 8.360 nan 0.000 0.424 32 P HA -0.192 nan 4.420 nan 0.000 0.216 32 P C 0.775 178.100 177.300 0.041 0.000 1.154 32 P CA 1.498 64.623 63.100 0.042 0.000 0.865 32 P CB 0.289 32.008 31.700 0.032 0.000 0.789 33 E N -0.924 119.302 120.200 0.044 0.000 2.106 33 E HA -0.110 4.239 4.350 -0.000 0.000 0.192 33 E C 1.938 178.569 176.600 0.051 0.000 0.984 33 E CA 0.865 57.292 56.400 0.045 0.000 0.806 33 E CB -0.529 29.200 29.700 0.048 0.000 0.750 33 E HN 0.051 nan 8.360 nan 0.000 0.458 34 V N 1.403 121.355 119.914 0.063 0.000 2.295 34 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 34 V C 2.222 178.343 176.094 0.045 0.000 1.049 34 V CA 1.555 63.893 62.300 0.064 0.000 1.024 34 V CB -0.387 31.484 31.823 0.081 0.000 0.648 34 V HN 0.288 nan 8.190 nan 0.000 0.447 35 I N -0.026 120.568 120.570 0.040 0.000 2.208 35 I HA -0.321 3.848 4.170 -0.000 0.000 0.245 35 I C 2.659 178.791 176.117 0.025 0.000 1.097 35 I CA 1.934 63.251 61.300 0.028 0.000 1.363 35 I CB -0.382 37.633 38.000 0.025 0.000 1.051 35 I HN 0.379 nan 8.210 nan 0.000 0.413 36 Q N 1.416 121.233 119.800 0.029 0.000 2.084 36 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 36 Q C 2.178 178.194 176.000 0.028 0.000 0.978 36 Q CA 2.248 58.068 55.803 0.027 0.000 0.844 36 Q CB -0.317 28.437 28.738 0.027 0.000 0.898 36 Q HN 0.464 nan 8.270 nan 0.000 0.426 37 A N -0.347 122.492 122.820 0.032 0.000 1.908 37 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 37 A C 2.288 179.887 177.584 0.026 0.000 1.181 37 A CA 1.838 53.894 52.037 0.032 0.000 0.627 37 A CB -0.962 18.061 19.000 0.038 0.000 0.818 37 A HN 0.291 nan 8.150 nan 0.000 0.445 38 V N -0.410 119.518 119.914 0.023 0.000 2.295 38 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 38 V C 2.738 178.845 176.094 0.021 0.000 1.049 38 V CA 2.465 64.774 62.300 0.016 0.000 1.024 38 V CB -1.351 30.478 31.823 0.010 0.000 0.648 38 V HN 0.606 nan 8.190 nan 0.000 0.447 39 T N -0.463 114.103 114.554 0.021 0.000 2.746 39 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 39 T C 1.828 176.548 174.700 0.032 0.000 1.039 39 T CA 1.670 63.784 62.100 0.023 0.000 1.142 39 T CB -0.248 68.631 68.868 0.019 0.000 0.866 39 T HN 0.572 nan 8.240 nan 0.000 0.444 40 E N 0.933 121.153 120.200 0.033 0.000 2.058 40 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 40 E C 2.597 179.228 176.600 0.052 0.000 0.997 40 E CA 1.061 57.486 56.400 0.041 0.000 0.801 40 E CB -0.227 29.494 29.700 0.035 0.000 0.746 40 E HN 0.483 nan 8.360 nan 0.000 0.450 41 A N 1.126 123.972 122.820 0.044 0.000 1.902 41 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 41 A C 2.164 179.797 177.584 0.082 0.000 1.181 41 A CA 1.346 53.412 52.037 0.049 0.000 0.623 41 A CB -0.453 18.562 19.000 0.025 0.000 0.818 41 A HN 0.151 nan 8.150 nan 0.000 0.443 42 M N -0.771 118.872 119.600 0.072 0.000 2.108 42 M HA -0.192 4.287 4.480 -0.000 0.000 0.261 42 M C 2.078 178.455 176.300 0.129 0.000 1.066 42 M CA 1.890 57.243 55.300 0.088 0.000 1.107 42 M CB -0.348 32.280 32.600 0.046 0.000 1.356 42 M HN 0.381 nan 8.290 nan 0.000 0.406 43 K N -0.531 119.936 120.400 0.110 0.000 2.098 43 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 43 K C 1.708 178.450 176.600 0.238 0.000 1.051 43 K CA 0.753 57.115 56.287 0.125 0.000 0.957 43 K CB 0.117 32.660 32.500 0.072 0.000 0.738 43 K HN 0.228 nan 8.250 nan 0.000 0.447 44 E N -0.157 120.157 120.200 0.189 0.000 2.415 44 E HA 0.080 4.430 4.350 -0.000 0.000 0.197 44 E C 0.345 177.010 176.600 0.109 0.000 1.007 44 E CA 0.270 56.772 56.400 0.169 0.000 0.890 44 E CB 1.046 30.799 29.700 0.089 0.000 0.891 44 E HN 0.169 nan 8.360 nan 0.000 0.496 45 A N 1.672 124.553 122.820 0.103 0.000 2.956 45 A HA 0.172 4.492 4.320 -0.000 0.000 0.294 45 A C 0.756 178.348 177.584 0.013 0.000 0.993 45 A CA -0.709 51.321 52.037 -0.013 0.000 1.032 45 A CB -0.862 18.137 19.000 -0.003 0.000 1.129 45 A HN 0.330 nan 8.150 nan 0.000 0.505 46 W N -0.271 121.041 121.300 0.021 0.000 2.905 46 W HA 0.242 4.902 4.660 -0.000 0.000 0.251 46 W C 0.365 176.905 176.519 0.035 0.000 1.305 46 W CA 0.159 57.517 57.345 0.021 0.000 1.465 46 W CB -0.848 28.623 29.460 0.018 0.000 1.122 46 W HN 0.428 nan 8.180 nan 0.000 0.659 47 G N 2.600 111.062 108.800 -0.562 0.000 2.614 47 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.239 47 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.239 47 G C -0.146 174.677 174.900 -0.128 0.000 1.240 47 G CA -0.493 44.336 45.100 -0.450 0.000 0.842 47 G HN 0.087 nan 8.290 nan 0.000 0.584 48 N N 1.526 120.190 118.700 -0.060 0.000 2.452 48 N HA 0.082 4.821 4.740 -0.000 0.000 0.266 48 N C -1.412 174.034 175.510 -0.106 0.000 1.209 48 N CA -1.507 51.517 53.050 -0.044 0.000 0.929 48 N CB 1.560 40.034 38.487 -0.021 0.000 1.063 48 N HN 0.003 nan 8.380 nan 0.000 0.472 49 P HA -0.041 nan 4.420 nan 0.000 0.221 49 P C 0.592 177.833 177.300 -0.099 0.000 1.145 49 P CA 1.075 64.126 63.100 -0.081 0.000 0.795 49 P CB 0.368 32.041 31.700 -0.044 0.000 0.775 50 S N -1.855 113.784 115.700 -0.102 0.000 2.558 50 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 50 S C 0.860 175.351 174.600 -0.181 0.000 0.975 50 S CA 0.101 58.236 58.200 -0.108 0.000 0.912 50 S CB -0.353 62.806 63.200 -0.069 0.000 0.776 50 S HN 0.113 nan 8.310 nan 0.000 0.526 51 S N 2.376 117.901 115.700 -0.292 0.000 2.562 51 S HA 0.118 4.588 4.470 -0.000 0.000 0.281 51 S C 0.574 174.811 174.600 -0.606 0.000 1.333 51 S CA -0.286 57.581 58.200 -0.555 0.000 1.052 51 S CB 0.799 63.426 63.200 -0.955 0.000 0.884 51 S HN 0.285 nan 8.310 nan 0.000 0.506 52 S N 3.469 118.852 115.700 -0.529 0.000 3.811 52 S HA 0.326 4.796 4.470 -0.000 0.000 0.205 52 S C -0.679 173.824 174.600 -0.162 0.000 1.445 52 S CA -0.465 57.572 58.200 -0.272 0.000 1.097 52 S CB -1.087 62.048 63.200 -0.108 0.000 1.350 52 S HN 0.651 nan 8.310 nan 0.000 0.471 53 Y N -4.702 115.572 120.300 -0.044 0.000 2.677 53 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 53 Y C 0.539 176.399 175.900 -0.067 0.000 1.196 53 Y CA -1.591 56.480 58.100 -0.048 0.000 1.059 53 Y CB -0.143 38.288 38.460 -0.048 0.000 1.315 53 Y HN -0.201 nan 8.280 nan 0.000 0.455 54 V N 1.056 121.072 119.914 0.170 0.000 2.278 54 V HA -0.381 3.738 4.120 -0.000 0.000 0.251 54 V C 2.503 178.622 176.094 0.042 0.000 1.062 54 V CA 3.306 65.646 62.300 0.067 0.000 1.038 54 V CB -1.419 30.426 31.823 0.036 0.000 0.646 54 V HN 1.042 nan 8.190 nan 0.000 0.447 55 A N 0.434 123.314 122.820 0.101 0.000 1.917 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 55 A C 2.413 179.931 177.584 -0.110 0.000 1.182 55 A CA 2.337 54.339 52.037 -0.059 0.000 0.633 55 A CB -1.261 17.657 19.000 -0.135 0.000 0.819 55 A HN 0.583 nan 8.150 nan 0.000 0.448 56 G N -1.158 107.591 108.800 -0.084 0.000 2.403 56 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 56 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 56 G C 1.675 176.491 174.900 -0.140 0.000 1.154 56 G CA 1.011 45.988 45.100 -0.205 0.000 0.784 56 G HN 0.540 nan 8.290 nan 0.000 0.538 57 R N 0.709 121.147 120.500 -0.103 0.000 2.092 57 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 57 R C 2.362 178.631 176.300 -0.052 0.000 1.119 57 R CA 1.728 57.788 56.100 -0.066 0.000 0.970 57 R CB -0.283 29.993 30.300 -0.041 0.000 0.864 57 R HN 0.365 nan 8.270 nan 0.000 0.440 58 K N -0.625 119.740 120.400 -0.058 0.000 2.148 58 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 58 K C 1.749 178.318 176.600 -0.051 0.000 1.050 58 K CA 1.331 57.588 56.287 -0.050 0.000 0.942 58 K CB -0.104 32.360 32.500 -0.059 0.000 0.724 58 K HN 0.248 nan 8.250 nan 0.000 0.446 59 A N 1.116 123.892 122.820 -0.074 0.000 1.929 59 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 59 A C 1.977 179.536 177.584 -0.041 0.000 1.176 59 A CA 1.460 53.460 52.037 -0.061 0.000 0.628 59 A CB -0.382 18.570 19.000 -0.080 0.000 0.816 59 A HN 0.238 nan 8.150 nan 0.000 0.444 60 K N 0.732 121.107 120.400 -0.041 0.000 2.097 60 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 60 K C 1.233 177.834 176.600 0.002 0.000 1.049 60 K CA 1.930 58.206 56.287 -0.018 0.000 0.933 60 K CB -0.413 32.072 32.500 -0.026 0.000 0.717 60 K HN 0.415 nan 8.250 nan 0.000 0.442 61 D N 0.138 120.535 120.400 -0.004 0.000 2.144 61 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 61 D C 1.941 178.253 176.300 0.019 0.000 0.978 61 D CA 1.120 55.126 54.000 0.010 0.000 0.833 61 D CB -0.039 40.763 40.800 0.003 0.000 0.961 61 D HN 0.284 nan 8.370 nan 0.000 0.470 62 I N 0.755 121.329 120.570 0.007 0.000 2.286 62 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 62 I C 2.356 178.483 176.117 0.017 0.000 1.115 62 I CA 0.706 62.012 61.300 0.009 0.000 1.392 62 I CB -0.089 37.907 38.000 -0.006 0.000 1.065 62 I HN -0.043 nan 8.210 nan 0.000 0.418 63 I N 0.721 121.297 120.570 0.010 0.000 2.252 63 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 63 I C 2.179 178.385 176.117 0.149 0.000 1.102 63 I CA 1.144 62.462 61.300 0.029 0.000 1.385 63 I CB -0.522 37.489 38.000 0.017 0.000 1.064 63 I HN 0.297 nan 8.210 nan 0.000 0.414 64 N N 0.480 119.246 118.700 0.111 0.000 2.120 64 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 64 N C 1.860 177.441 175.510 0.118 0.000 1.024 64 N CA 1.784 54.905 53.050 0.118 0.000 0.852 64 N CB -0.640 37.889 38.487 0.071 0.000 1.003 64 N HN 0.299 nan 8.380 nan 0.000 0.424 65 T N 1.069 115.678 114.554 0.092 0.000 2.746 65 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 65 T C 1.966 176.737 174.700 0.120 0.000 1.039 65 T CA 1.351 63.502 62.100 0.084 0.000 1.142 65 T CB -0.284 68.620 68.868 0.060 0.000 0.866 65 T HN 0.344 nan 8.240 nan 0.000 0.444 66 A N 1.409 124.323 122.820 0.158 0.000 1.930 66 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 66 A C 2.299 180.091 177.584 0.346 0.000 1.175 66 A CA 1.479 53.654 52.037 0.230 0.000 0.627 66 A CB -0.531 18.582 19.000 0.188 0.000 0.815 66 A HN 0.383 nan 8.150 nan 0.000 0.443 67 R N -0.416 120.312 120.500 0.381 0.000 2.073 67 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 67 R C 2.327 178.686 176.300 0.097 0.000 1.134 67 R CA 1.422 57.645 56.100 0.205 0.000 0.952 67 R CB -0.373 30.014 30.300 0.145 0.000 0.850 67 R HN 0.457 nan 8.270 nan 0.000 0.433 68 A N -0.097 122.782 122.820 0.099 0.000 1.933 68 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 68 A C 2.181 179.801 177.584 0.060 0.000 1.175 68 A CA 1.834 53.908 52.037 0.062 0.000 0.628 68 A CB -0.462 18.571 19.000 0.055 0.000 0.814 68 A HN 0.392 nan 8.150 nan 0.000 0.444 69 S N -0.321 115.432 115.700 0.089 0.000 2.356 69 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 69 S C 1.783 176.426 174.600 0.071 0.000 1.032 69 S CA 1.581 59.830 58.200 0.082 0.000 1.005 69 S CB -0.390 62.877 63.200 0.112 0.000 0.867 69 S HN 0.390 nan 8.310 nan 0.000 0.449 70 L N 1.515 122.798 121.223 0.100 0.000 2.046 70 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 70 L C 2.597 179.471 176.870 0.007 0.000 1.077 70 L CA 1.624 56.505 54.840 0.069 0.000 0.747 70 L CB -1.017 41.096 42.059 0.090 0.000 0.896 70 L HN 0.292 nan 8.230 nan 0.000 0.432 71 A N -0.649 122.176 122.820 0.009 0.000 1.908 71 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 71 A C 2.436 180.001 177.584 -0.030 0.000 1.181 71 A CA 2.111 54.145 52.037 -0.005 0.000 0.627 71 A CB -0.546 18.462 19.000 0.013 0.000 0.818 71 A HN 0.394 nan 8.150 nan 0.000 0.445 72 K N -0.836 119.554 120.400 -0.017 0.000 2.097 72 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 72 K C 2.132 178.700 176.600 -0.053 0.000 1.050 72 K CA 1.585 57.855 56.287 -0.028 0.000 0.938 72 K CB -0.260 32.233 32.500 -0.011 0.000 0.718 72 K HN 0.532 nan 8.250 nan 0.000 0.442 73 M N 1.328 120.893 119.600 -0.058 0.000 2.149 73 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 73 M C 1.637 177.863 176.300 -0.123 0.000 1.064 73 M CA 1.764 57.007 55.300 -0.096 0.000 1.102 73 M CB -0.111 32.412 32.600 -0.129 0.000 1.369 73 M HN 0.333 nan 8.290 nan 0.000 0.408 74 I N -3.731 116.758 120.570 -0.134 0.000 3.976 74 I HA 0.435 4.605 4.170 -0.000 0.000 0.337 74 I C 0.946 176.945 176.117 -0.195 0.000 1.359 74 I CA 0.377 61.569 61.300 -0.180 0.000 1.098 74 I CB -0.340 37.517 38.000 -0.238 0.000 1.027 74 I HN 0.459 nan 8.210 nan 0.000 0.394 75 G N 1.253 109.970 108.800 -0.137 0.000 2.160 75 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 75 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 75 G C 0.372 175.201 174.900 -0.120 0.000 1.008 75 G CA 0.021 45.051 45.100 -0.116 0.000 0.724 75 G HN 0.850 nan 8.290 nan 0.000 0.514 76 G N -1.026 107.702 108.800 -0.121 0.000 2.828 76 G HA2 0.710 4.670 3.960 -0.000 0.000 0.244 76 G HA3 0.710 4.670 3.960 -0.000 0.000 0.244 76 G C -0.261 174.651 174.900 0.020 0.000 1.365 76 G CA -0.744 44.329 45.100 -0.045 0.000 1.041 76 G HN 0.395 nan 8.290 nan 0.000 0.560 77 K N 0.167 120.613 120.400 0.076 0.000 2.203 77 K HA 0.331 4.650 4.320 -0.000 0.000 0.251 77 K C -1.909 174.715 176.600 0.040 0.000 0.944 77 K CA -1.641 54.672 56.287 0.044 0.000 0.829 77 K CB 2.823 35.344 32.500 0.035 0.000 1.125 77 K HN 0.007 nan 8.250 nan 0.000 0.430 78 P HA -0.316 nan 4.420 nan 0.000 0.216 78 P C 1.122 178.421 177.300 -0.002 0.000 1.157 78 P CA 1.554 64.662 63.100 0.014 0.000 0.880 78 P CB 0.123 31.837 31.700 0.024 0.000 0.791 79 Q N -0.879 118.924 119.800 0.004 0.000 2.297 79 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 79 Q C 0.465 176.440 176.000 -0.040 0.000 0.981 79 Q CA 1.535 57.336 55.803 -0.004 0.000 0.876 79 Q CB -0.827 27.912 28.738 0.002 0.000 0.921 79 Q HN 0.251 nan 8.270 nan 0.000 0.446 80 D N 0.283 120.657 120.400 -0.044 0.000 2.342 80 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 80 D C -0.186 176.050 176.300 -0.106 0.000 1.101 80 D CA 0.061 53.989 54.000 -0.120 0.000 0.837 80 D CB 0.414 41.151 40.800 -0.105 0.000 0.938 80 D HN 0.213 nan 8.370 nan 0.000 0.508 81 I N 1.521 122.033 120.570 -0.095 0.000 2.377 81 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 81 I C 0.165 176.121 176.117 -0.268 0.000 0.987 81 I CA -0.687 60.511 61.300 -0.170 0.000 1.185 81 I CB 1.504 39.361 38.000 -0.239 0.000 1.341 81 I HN -0.237 nan 8.210 nan 0.000 0.455 82 I N 6.041 126.459 120.570 -0.252 0.000 2.447 82 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 82 I C -0.602 175.416 176.117 -0.165 0.000 1.023 82 I CA -0.600 60.596 61.300 -0.173 0.000 1.083 82 I CB 1.633 39.591 38.000 -0.071 0.000 1.245 82 I HN 0.204 nan 8.210 nan 0.000 0.434 83 F N 4.154 124.150 119.950 0.076 0.000 2.429 83 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 83 F C 1.121 176.956 175.800 0.060 0.000 1.109 83 F CA -0.134 57.909 58.000 0.071 0.000 1.232 83 F CB 1.179 40.217 39.000 0.064 0.000 1.157 83 F HN 0.443 nan 8.300 nan 0.000 0.564 84 T N -2.706 112.006 114.554 0.265 0.000 2.804 84 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 84 T C 0.603 175.380 174.700 0.128 0.000 1.099 84 T CA -0.154 62.038 62.100 0.153 0.000 1.011 84 T CB 1.199 70.131 68.868 0.106 0.000 1.291 84 T HN 0.448 nan 8.240 nan 0.000 0.523 85 S N -1.025 114.722 115.700 0.079 0.000 2.603 85 S HA 0.536 5.006 4.470 -0.000 0.000 0.220 85 S C 1.114 175.747 174.600 0.055 0.000 0.967 85 S CA 0.253 58.486 58.200 0.055 0.000 0.920 85 S CB -0.898 62.321 63.200 0.032 0.000 0.773 85 S HN 1.796 nan 8.310 nan 0.000 0.529 86 G N -0.714 108.131 108.800 0.074 0.000 2.359 86 G HA2 0.389 4.349 3.960 -0.000 0.000 0.293 86 G HA3 0.389 4.349 3.960 -0.000 0.000 0.293 86 G C 0.416 175.362 174.900 0.078 0.000 1.300 86 G CA -0.235 44.912 45.100 0.079 0.000 0.888 86 G HN 0.422 nan 8.290 nan 0.000 0.541 87 G N -0.853 107.991 108.800 0.073 0.000 2.440 87 G HA2 0.001 3.961 3.960 -0.000 0.000 0.218 87 G HA3 0.001 3.961 3.960 -0.000 0.000 0.218 87 G C 1.793 176.716 174.900 0.039 0.000 1.154 87 G CA 2.657 47.784 45.100 0.045 0.000 0.767 87 G HN 1.025 nan 8.290 nan 0.000 0.552 88 T N 0.273 114.855 114.554 0.047 0.000 2.684 88 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 88 T C 2.105 176.828 174.700 0.039 0.000 1.036 88 T CA 1.572 63.709 62.100 0.061 0.000 1.148 88 T CB -0.205 68.708 68.868 0.075 0.000 0.863 88 T HN 0.537 nan 8.240 nan 0.000 0.436 89 E N 0.576 120.796 120.200 0.033 0.000 2.051 89 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 89 E C 2.408 179.016 176.600 0.014 0.000 0.991 89 E CA 1.297 57.708 56.400 0.018 0.000 0.799 89 E CB -0.083 29.631 29.700 0.024 0.000 0.748 89 E HN 0.344 nan 8.360 nan 0.000 0.449 90 S N 0.996 116.717 115.700 0.035 0.000 2.359 90 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 90 S C 1.683 176.275 174.600 -0.014 0.000 1.035 90 S CA 1.289 59.509 58.200 0.033 0.000 1.018 90 S CB -0.379 62.870 63.200 0.082 0.000 0.876 90 S HN 0.331 nan 8.310 nan 0.000 0.448 91 N N 1.758 120.463 118.700 0.009 0.000 2.120 91 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 91 N C 1.467 176.928 175.510 -0.081 0.000 1.024 91 N CA 0.831 53.864 53.050 -0.029 0.000 0.852 91 N CB -0.667 37.857 38.487 0.062 0.000 1.003 91 N HN 0.468 nan 8.380 nan 0.000 0.424 92 N N 0.772 119.450 118.700 -0.036 0.000 2.188 92 N HA -0.123 4.616 4.740 -0.000 0.000 0.184 92 N C 1.742 177.234 175.510 -0.031 0.000 1.018 92 N CA 0.489 53.518 53.050 -0.035 0.000 0.858 92 N CB -0.086 38.388 38.487 -0.023 0.000 0.989 92 N HN 0.096 nan 8.380 nan 0.000 0.426 93 L N 1.361 122.558 121.223 -0.044 0.000 2.017 93 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 93 L C 2.212 179.042 176.870 -0.066 0.000 1.073 93 L CA 1.321 56.148 54.840 -0.023 0.000 0.745 93 L CB -0.861 41.181 42.059 -0.029 0.000 0.894 93 L HN -0.073 nan 8.230 nan 0.000 0.432 94 V N -0.501 119.272 119.914 -0.235 0.000 2.427 94 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 94 V C 2.415 178.324 176.094 -0.308 0.000 1.051 94 V CA 2.002 64.013 62.300 -0.483 0.000 1.048 94 V CB -0.207 31.093 31.823 -0.872 0.000 0.666 94 V HN 0.483 nan 8.190 nan 0.000 0.456 95 I N -0.196 120.272 120.570 -0.170 0.000 2.202 95 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 95 I C 2.442 178.603 176.117 0.074 0.000 1.091 95 I CA 1.955 63.222 61.300 -0.055 0.000 1.368 95 I CB -0.602 37.283 38.000 -0.193 0.000 1.058 95 I HN 0.510 nan 8.210 nan 0.000 0.410 96 H N 0.407 119.470 119.070 -0.013 0.000 2.290 96 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 96 H C 2.475 177.862 175.328 0.099 0.000 1.087 96 H CA 2.214 58.294 56.048 0.053 0.000 1.291 96 H CB -0.143 29.645 29.762 0.043 0.000 1.369 96 H HN 0.128 nan 8.280 nan 0.000 0.492 97 S N -1.204 114.544 115.700 0.081 0.000 2.383 97 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 97 S C 2.119 176.774 174.600 0.091 0.000 1.030 97 S CA 1.843 60.117 58.200 0.123 0.000 1.002 97 S CB -0.659 62.627 63.200 0.143 0.000 0.829 97 S HN 0.684 nan 8.310 nan 0.000 0.467 98 T N 1.529 116.108 114.554 0.042 0.000 2.746 98 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 98 T C 1.827 176.538 174.700 0.019 0.000 1.039 98 T CA 1.476 63.598 62.100 0.038 0.000 1.142 98 T CB -0.469 68.417 68.868 0.031 0.000 0.866 98 T HN 0.274 nan 8.240 nan 0.000 0.444 99 V N 1.486 121.444 119.914 0.074 0.000 2.287 99 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 99 V C 2.628 178.723 176.094 0.002 0.000 1.053 99 V CA 1.857 64.188 62.300 0.050 0.000 1.027 99 V CB -0.570 31.310 31.823 0.095 0.000 0.646 99 V HN 0.259 nan 8.190 nan 0.000 0.447 100 R N 0.044 120.461 120.500 -0.138 0.000 2.080 100 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 100 R C 2.385 178.454 176.300 -0.385 0.000 1.137 100 R CA 2.357 58.281 56.100 -0.294 0.000 0.943 100 R CB -1.578 28.401 30.300 -0.534 0.000 0.846 100 R HN 0.572 nan 8.270 nan 0.000 0.431 101 C N -0.072 119.052 119.300 -0.292 0.000 2.385 101 C HA -0.179 4.281 4.460 -0.000 0.000 0.275 101 C C 2.529 177.504 174.990 -0.024 0.000 1.207 101 C CA 1.132 60.125 59.018 -0.042 0.000 1.760 101 C CB -1.605 26.285 27.740 0.250 0.000 2.051 101 C HN 0.635 nan 8.230 nan 0.000 0.467 102 F N 1.137 120.975 119.950 -0.186 0.000 2.043 102 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 102 F C 2.599 178.255 175.800 -0.241 0.000 1.121 102 F CA 2.560 60.409 58.000 -0.251 0.000 1.199 102 F CB -0.872 37.888 39.000 -0.400 0.000 0.968 102 F HN 0.406 nan 8.300 nan 0.000 0.478 103 H N 0.050 119.112 119.070 -0.014 0.000 2.357 103 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 103 H C 2.272 177.501 175.328 -0.164 0.000 1.082 103 H CA 1.539 57.518 56.048 -0.116 0.000 1.342 103 H CB -0.503 29.252 29.762 -0.011 0.000 1.389 103 H HN 0.340 nan 8.280 nan 0.000 0.511 104 E N 1.062 121.230 120.200 -0.053 0.000 2.038 104 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 104 E C 2.235 178.808 176.600 -0.046 0.000 1.000 104 E CA 0.804 57.171 56.400 -0.056 0.000 0.803 104 E CB -0.341 29.311 29.700 -0.080 0.000 0.750 104 E HN 0.554 nan 8.360 nan 0.000 0.448 105 Q N 0.486 120.242 119.800 -0.074 0.000 2.096 105 Q HA -0.219 4.120 4.340 -0.000 0.000 0.204 105 Q C 2.199 178.121 176.000 -0.129 0.000 0.982 105 Q CA 1.575 57.328 55.803 -0.083 0.000 0.850 105 Q CB 0.047 28.725 28.738 -0.100 0.000 0.901 105 Q HN 0.343 nan 8.270 nan 0.000 0.422 106 Q N -0.755 118.913 119.800 -0.219 0.000 2.050 106 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 106 Q C 2.093 178.034 176.000 -0.099 0.000 0.980 106 Q CA 1.858 57.541 55.803 -0.201 0.000 0.840 106 Q CB -0.053 28.509 28.738 -0.293 0.000 0.898 106 Q HN 0.408 nan 8.270 nan 0.000 0.424 107 T N 1.583 116.097 114.554 -0.067 0.000 2.803 107 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 107 T C 1.159 175.844 174.700 -0.026 0.000 1.052 107 T CA 0.677 62.757 62.100 -0.033 0.000 1.136 107 T CB -0.162 68.696 68.868 -0.017 0.000 0.864 107 T HN 0.082 nan 8.240 nan 0.000 0.467 122 T N -0.576 114.094 114.554 0.193 0.000 2.893 122 T HA 0.813 5.163 4.350 -0.000 0.000 0.291 122 T C -0.951 173.945 174.700 0.327 0.000 1.028 122 T CA -0.680 61.576 62.100 0.261 0.000 0.995 122 T CB 2.836 71.896 68.868 0.319 0.000 1.051 122 T HN 0.355 nan 8.240 nan 0.000 0.470 123 R N 1.970 122.567 120.500 0.162 0.000 2.628 123 R HA 0.552 4.891 4.340 -0.000 0.000 0.288 123 R C -2.825 173.113 176.300 -0.604 0.000 0.980 123 R CA -2.202 53.849 56.100 -0.083 0.000 0.891 123 R CB 2.326 32.615 30.300 -0.019 0.000 1.188 123 R HN 0.529 nan 8.270 nan 0.000 0.450 124 P HA 0.003 nan 4.420 nan 0.000 0.274 124 P C -1.180 175.783 177.300 -0.562 0.000 1.231 124 P CA 0.022 62.204 63.100 -1.531 0.000 0.790 124 P CB 1.037 31.971 31.700 -1.278 0.000 0.951 125 H N 1.956 120.685 119.070 -0.568 0.000 2.495 125 H HA 0.447 5.003 4.556 -0.000 0.000 0.348 125 H C -1.355 173.764 175.328 -0.348 0.000 1.113 125 H CA -0.678 55.205 56.048 -0.276 0.000 1.195 125 H CB 0.764 30.418 29.762 -0.181 0.000 1.521 125 H HN 0.224 nan 8.280 nan 0.000 0.509 126 F N 3.776 123.273 119.950 -0.755 0.000 2.538 126 F HA 0.486 5.013 4.527 -0.000 0.000 0.325 126 F C 0.057 175.394 175.800 -0.773 0.000 1.066 126 F CA -0.813 56.827 58.000 -0.600 0.000 0.946 126 F CB 1.896 40.656 39.000 -0.400 0.000 1.199 126 F HN 0.321 nan 8.300 nan 0.000 0.473 127 I N 1.445 121.863 120.570 -0.253 0.000 2.466 127 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 127 I C -0.228 175.817 176.117 -0.121 0.000 1.026 127 I CA -0.184 60.993 61.300 -0.205 0.000 1.078 127 I CB 2.241 40.187 38.000 -0.090 0.000 1.249 127 I HN 0.612 nan 8.210 nan 0.000 0.429 128 T N 4.404 118.860 114.554 -0.164 0.000 2.618 128 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 128 T C -1.158 173.532 174.700 -0.017 0.000 1.093 128 T CA -0.428 61.624 62.100 -0.081 0.000 1.061 128 T CB 1.347 70.144 68.868 -0.119 0.000 1.498 128 T HN 0.803 nan 8.240 nan 0.000 0.494 129 C N 0.241 119.576 119.300 0.059 0.000 2.822 129 C HA 0.804 5.264 4.460 -0.000 0.000 0.341 129 C C 2.063 177.161 174.990 0.180 0.000 1.301 129 C CA 0.327 59.403 59.018 0.097 0.000 1.706 129 C CB 0.467 28.240 27.740 0.055 0.000 2.178 129 C HN 1.018 nan 8.230 nan 0.000 0.481 130 T N -1.185 113.455 114.554 0.145 0.000 3.160 130 T HA -0.007 4.343 4.350 -0.000 0.000 0.257 130 T C 0.792 175.536 174.700 0.072 0.000 1.147 130 T CA 1.138 63.312 62.100 0.123 0.000 1.064 130 T CB -0.765 68.144 68.868 0.068 0.000 0.949 130 T HN 1.628 nan 8.240 nan 0.000 0.526 131 V N -2.338 117.618 119.914 0.071 0.000 3.085 131 V HA 0.421 4.541 4.120 -0.000 0.000 0.345 131 V C 0.072 176.214 176.094 0.080 0.000 1.397 131 V CA -1.045 61.288 62.300 0.056 0.000 1.165 131 V CB -0.230 31.609 31.823 0.028 0.000 1.153 131 V HN 0.140 nan 8.190 nan 0.000 0.495 132 E N 1.319 121.584 120.200 0.109 0.000 2.392 132 E HA 0.168 4.517 4.350 -0.000 0.000 0.259 132 E C 0.017 176.709 176.600 0.152 0.000 1.108 132 E CA -0.149 56.331 56.400 0.134 0.000 0.916 132 E CB 0.686 30.477 29.700 0.152 0.000 0.989 132 E HN 0.621 nan 8.360 nan 0.000 0.432 133 H N 1.559 120.674 119.070 0.075 0.000 2.836 133 H HA -0.059 4.496 4.556 -0.000 0.000 0.368 133 H C 0.249 175.627 175.328 0.084 0.000 1.164 133 H CA 0.072 56.163 56.048 0.071 0.000 1.425 133 H CB 0.889 30.685 29.762 0.056 0.000 1.414 133 H HN 0.351 nan 8.280 nan 0.000 0.614 134 D N 1.463 121.612 120.400 -0.417 0.000 2.182 134 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 134 D C 2.011 178.329 176.300 0.030 0.000 0.986 134 D CA 1.812 55.713 54.000 -0.165 0.000 0.847 134 D CB -0.210 40.464 40.800 -0.211 0.000 0.942 134 D HN 0.577 nan 8.370 nan 0.000 0.467 135 S N -0.737 115.123 115.700 0.268 0.000 2.603 135 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 135 S C 1.617 176.312 174.600 0.160 0.000 0.972 135 S CA 0.228 58.580 58.200 0.254 0.000 0.935 135 S CB 0.128 63.525 63.200 0.328 0.000 0.769 135 S HN 0.137 nan 8.310 nan 0.000 0.536 136 I N 0.732 121.400 120.570 0.164 0.000 3.673 136 I HA 0.247 4.416 4.170 -0.000 0.000 0.281 136 I C 2.568 178.749 176.117 0.105 0.000 1.182 136 I CA 0.219 61.587 61.300 0.113 0.000 1.391 136 I CB -0.746 37.343 38.000 0.148 0.000 1.383 136 I HN 0.302 nan 8.210 nan 0.000 0.456 137 R N 1.481 122.065 120.500 0.139 0.000 2.070 137 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 137 R C 2.334 178.707 176.300 0.123 0.000 1.137 137 R CA 1.537 57.746 56.100 0.182 0.000 0.945 137 R CB -0.227 30.128 30.300 0.092 0.000 0.845 137 R HN 0.209 nan 8.270 nan 0.000 0.430 138 L N 0.967 122.222 121.223 0.053 0.000 2.046 138 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 138 L C -0.608 176.291 176.870 0.048 0.000 1.077 138 L CA 1.130 55.988 54.840 0.031 0.000 0.747 138 L CB -1.314 40.744 42.059 -0.001 0.000 0.896 138 L HN 0.306 nan 8.230 nan 0.000 0.432 139 P HA -0.186 nan 4.420 nan 0.000 0.217 139 P C 1.897 179.203 177.300 0.009 0.000 1.150 139 P CA 1.525 64.630 63.100 0.009 0.000 0.832 139 P CB 0.073 31.753 31.700 -0.033 0.000 0.787 140 L N -0.181 121.026 121.223 -0.027 0.000 2.093 140 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 140 L C 2.709 179.643 176.870 0.107 0.000 1.085 140 L CA 1.494 56.285 54.840 -0.082 0.000 0.755 140 L CB -0.912 41.085 42.059 -0.104 0.000 0.904 140 L HN -0.009 nan 8.230 nan 0.000 0.435 141 E N -0.825 119.494 120.200 0.200 0.000 2.106 141 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 141 E C 2.010 178.673 176.600 0.105 0.000 0.984 141 E CA 1.234 57.724 56.400 0.151 0.000 0.806 141 E CB -0.185 29.537 29.700 0.037 0.000 0.750 141 E HN 0.489 nan 8.360 nan 0.000 0.458 142 H N 1.207 120.281 119.070 0.006 0.000 2.319 142 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 142 H C 2.013 177.341 175.328 0.000 0.000 1.092 142 H CA 1.595 57.642 56.048 -0.002 0.000 1.302 142 H CB -0.230 29.528 29.762 -0.008 0.000 1.373 142 H HN 0.036 nan 8.280 nan 0.000 0.497 143 L N -0.695 120.515 121.223 -0.022 0.000 2.083 143 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 143 L C 2.547 179.380 176.870 -0.062 0.000 1.083 143 L CA 1.041 55.833 54.840 -0.080 0.000 0.752 143 L CB -0.418 41.596 42.059 -0.075 0.000 0.899 143 L HN 0.218 nan 8.230 nan 0.000 0.433 144 V N -0.081 119.826 119.914 -0.012 0.000 2.358 144 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 144 V C 2.358 178.445 176.094 -0.012 0.000 1.047 144 V CA 1.778 64.091 62.300 0.021 0.000 1.035 144 V CB -0.492 31.386 31.823 0.091 0.000 0.658 144 V HN 0.477 nan 8.190 nan 0.000 0.452 145 E N 0.124 120.301 120.200 -0.038 0.000 2.077 145 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 145 E C 1.523 178.069 176.600 -0.089 0.000 0.989 145 E CA 1.430 57.797 56.400 -0.054 0.000 0.800 145 E CB -0.210 29.460 29.700 -0.050 0.000 0.746 145 E HN 0.571 nan 8.360 nan 0.000 0.452 146 D N 0.351 120.651 120.400 -0.167 0.000 2.349 146 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 146 D C -0.063 176.191 176.300 -0.077 0.000 1.029 146 D CA 0.272 54.177 54.000 -0.158 0.000 0.879 146 D CB 0.096 40.728 40.800 -0.279 0.000 0.906 146 D HN 0.103 nan 8.370 nan 0.000 0.528 147 Q N -0.721 119.051 119.800 -0.047 0.000 2.475 147 Q HA -0.171 4.169 4.340 -0.000 0.000 0.280 147 Q C 0.658 176.663 176.000 0.007 0.000 1.234 147 Q CA -0.084 55.713 55.803 -0.010 0.000 0.873 147 Q CB -1.566 27.169 28.738 -0.004 0.000 1.256 147 Q HN 0.220 nan 8.270 nan 0.000 0.475 148 V N -1.754 118.162 119.914 0.003 0.000 3.307 148 V HA 0.303 4.423 4.120 -0.000 0.000 0.253 148 V C 0.669 176.803 176.094 0.066 0.000 1.149 148 V CA 1.444 63.772 62.300 0.047 0.000 1.112 148 V CB 0.901 32.748 31.823 0.039 0.000 0.777 148 V HN 0.516 nan 8.190 nan 0.000 0.464 149 A N -0.609 122.237 122.820 0.043 0.000 2.599 149 A HA 0.707 5.026 4.320 -0.000 0.000 0.290 149 A C -1.271 176.351 177.584 0.064 0.000 1.101 149 A CA -0.677 51.393 52.037 0.054 0.000 0.674 149 A CB 1.247 20.349 19.000 0.171 0.000 1.277 149 A HN 0.200 nan 8.150 nan 0.000 0.419 150 E N -0.107 120.149 120.200 0.094 0.000 2.195 150 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 150 E C -1.369 175.329 176.600 0.164 0.000 0.923 150 E CA -0.856 55.626 56.400 0.136 0.000 0.790 150 E CB 2.393 32.184 29.700 0.152 0.000 1.155 150 E HN 0.371 nan 8.360 nan 0.000 0.402 151 V N 1.702 121.671 119.914 0.092 0.000 2.760 151 V HA 0.289 4.409 4.120 -0.000 0.000 0.309 151 V C -0.467 175.565 176.094 -0.103 0.000 1.077 151 V CA -0.790 61.425 62.300 -0.141 0.000 0.910 151 V CB 2.297 33.896 31.823 -0.373 0.000 1.008 151 V HN 0.682 nan 8.190 nan 0.000 0.424 152 T N 4.949 119.399 114.554 -0.174 0.000 2.770 152 T HA 0.519 4.869 4.350 -0.000 0.000 0.297 152 T C -0.517 174.077 174.700 -0.177 0.000 0.997 152 T CA 0.050 62.149 62.100 -0.001 0.000 0.949 152 T CB 0.010 68.980 68.868 0.170 0.000 0.941 152 T HN 0.336 nan 8.240 nan 0.000 0.457 153 F N 3.214 123.185 119.950 0.035 0.000 2.406 153 F HA 0.286 4.813 4.527 -0.000 0.000 0.358 153 F C 0.618 176.431 175.800 0.022 0.000 1.161 153 F CA -0.826 57.185 58.000 0.018 0.000 1.185 153 F CB 0.214 39.218 39.000 0.007 0.000 1.421 153 F HN 0.222 nan 8.300 nan 0.000 0.576 154 V N 5.546 125.529 119.914 0.116 0.000 2.485 154 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 154 V C -1.944 174.201 176.094 0.085 0.000 1.022 154 V CA -1.489 60.862 62.300 0.085 0.000 1.067 154 V CB 0.258 32.109 31.823 0.048 0.000 0.967 154 V HN 0.403 nan 8.190 nan 0.000 0.479 155 P HA 0.174 nan 4.420 nan 0.000 0.271 155 P C -0.204 177.112 177.300 0.026 0.000 1.216 155 P CA -0.061 63.068 63.100 0.049 0.000 0.771 155 P CB 0.719 32.443 31.700 0.040 0.000 0.864 156 V N 0.837 120.757 119.914 0.010 0.000 3.264 156 V HA 0.310 4.429 4.120 -0.000 0.000 0.304 156 V C 0.612 176.693 176.094 -0.021 0.000 1.086 156 V CA -0.523 61.766 62.300 -0.019 0.000 1.090 156 V CB 0.721 32.512 31.823 -0.054 0.000 1.112 156 V HN 0.528 nan 8.190 nan 0.000 0.472 157 S N 0.421 116.099 115.700 -0.036 0.000 2.549 157 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 157 S C 0.725 175.320 174.600 -0.009 0.000 1.320 157 S CA -0.242 57.950 58.200 -0.015 0.000 1.058 157 S CB 0.339 63.532 63.200 -0.012 0.000 0.882 157 S HN 0.819 nan 8.310 nan 0.000 0.498 158 K N 3.343 123.761 120.400 0.030 0.000 2.458 158 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 158 K C 1.047 177.720 176.600 0.123 0.000 1.024 158 K CA 0.110 56.437 56.287 0.067 0.000 1.108 158 K CB 0.170 32.704 32.500 0.056 0.000 0.846 158 K HN 0.451 nan 8.250 nan 0.000 0.518 159 V N 1.409 121.388 119.914 0.108 0.000 2.521 159 V HA -0.119 4.001 4.120 -0.000 0.000 0.239 159 V C 1.146 177.399 176.094 0.265 0.000 1.053 159 V CA 1.375 63.765 62.300 0.150 0.000 1.073 159 V CB -0.012 31.866 31.823 0.092 0.000 0.746 159 V HN 0.446 nan 8.190 nan 0.000 0.476 160 N N 0.156 118.942 118.700 0.143 0.000 2.204 160 N HA 0.213 4.953 4.740 -0.000 0.000 0.219 160 N C 1.254 176.497 175.510 -0.444 0.000 1.151 160 N CA 0.543 53.662 53.050 0.114 0.000 0.867 160 N CB 0.489 39.014 38.487 0.065 0.000 1.043 160 N HN 0.366 nan 8.380 nan 0.000 0.516 161 G N -0.070 108.386 108.800 -0.573 0.000 2.269 161 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.277 161 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.277 161 G C -0.311 174.305 174.900 -0.472 0.000 1.008 161 G CA 0.917 45.529 45.100 -0.814 0.000 0.774 161 G HN 0.740 nan 8.290 nan 0.000 0.511 162 Q N -0.812 118.827 119.800 -0.268 0.000 2.345 162 Q HA 0.648 4.988 4.340 -0.000 0.000 0.268 162 Q C -0.202 175.750 176.000 -0.081 0.000 1.054 162 Q CA -0.899 54.814 55.803 -0.149 0.000 0.835 162 Q CB 2.347 31.022 28.738 -0.105 0.000 1.339 162 Q HN 0.456 nan 8.270 nan 0.000 0.447 163 V N 3.703 123.587 119.914 -0.049 0.000 2.530 163 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 163 V C -0.582 175.504 176.094 -0.013 0.000 1.048 163 V CA -0.039 62.248 62.300 -0.020 0.000 0.997 163 V CB 1.227 33.048 31.823 -0.004 0.000 0.987 163 V HN 0.820 nan 8.190 nan 0.000 0.477 164 E N 4.965 125.162 120.200 -0.004 0.000 2.283 164 E HA 0.176 4.525 4.350 -0.000 0.000 0.278 164 E C 0.974 177.577 176.600 0.006 0.000 1.027 164 E CA -0.433 55.967 56.400 0.001 0.000 0.843 164 E CB 1.936 31.638 29.700 0.004 0.000 1.062 164 E HN 0.571 nan 8.360 nan 0.000 0.401 165 V N 2.881 122.798 119.914 0.006 0.000 2.278 165 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 165 V C 2.044 178.144 176.094 0.011 0.000 1.062 165 V CA 1.828 64.133 62.300 0.008 0.000 1.038 165 V CB -0.416 31.411 31.823 0.007 0.000 0.646 165 V HN 0.614 nan 8.190 nan 0.000 0.447 166 E N -0.068 120.139 120.200 0.011 0.000 2.118 166 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 166 E C 1.994 178.604 176.600 0.016 0.000 0.992 166 E CA 1.338 57.745 56.400 0.013 0.000 0.804 166 E CB -0.452 29.255 29.700 0.012 0.000 0.741 166 E HN 0.647 nan 8.360 nan 0.000 0.458 167 D N 0.345 120.755 120.400 0.017 0.000 2.144 167 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 167 D C 2.176 178.492 176.300 0.026 0.000 0.978 167 D CA 0.487 54.500 54.000 0.022 0.000 0.833 167 D CB -0.101 40.712 40.800 0.022 0.000 0.961 167 D HN 0.215 nan 8.370 nan 0.000 0.470 168 I N 0.770 121.354 120.570 0.023 0.000 2.163 168 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 168 I C 2.300 178.435 176.117 0.030 0.000 1.081 168 I CA 0.545 61.861 61.300 0.026 0.000 1.353 168 I CB -0.081 37.931 38.000 0.020 0.000 1.054 168 I HN 0.010 nan 8.210 nan 0.000 0.407 169 L N 0.690 121.927 121.223 0.024 0.000 2.079 169 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 169 L C 2.799 179.684 176.870 0.024 0.000 1.081 169 L CA 2.080 56.934 54.840 0.023 0.000 0.752 169 L CB -1.638 40.431 42.059 0.017 0.000 0.896 169 L HN 0.269 nan 8.230 nan 0.000 0.433 170 A N -0.411 122.423 122.820 0.023 0.000 2.015 170 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 170 A C 2.319 179.919 177.584 0.026 0.000 1.163 170 A CA 1.405 53.454 52.037 0.021 0.000 0.646 170 A CB -0.366 18.646 19.000 0.019 0.000 0.806 170 A HN 0.386 nan 8.150 nan 0.000 0.448 171 A N -0.647 122.199 122.820 0.043 0.000 2.218 171 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 171 A C 0.802 178.442 177.584 0.093 0.000 1.168 171 A CA 0.050 52.129 52.037 0.068 0.000 0.804 171 A CB -0.395 18.662 19.000 0.095 0.000 0.834 171 A HN 0.219 nan 8.150 nan 0.000 0.482 172 V N 1.531 121.484 119.914 0.066 0.000 2.599 172 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 172 V C 0.609 176.710 176.094 0.011 0.000 1.034 172 V CA 0.498 62.838 62.300 0.066 0.000 1.115 172 V CB 0.132 31.980 31.823 0.042 0.000 0.934 172 V HN 0.568 nan 8.190 nan 0.000 0.485 173 R N 4.409 124.903 120.500 -0.009 0.000 2.919 173 R HA 0.396 4.736 4.340 -0.000 0.000 0.260 173 R C -1.978 174.308 176.300 -0.024 0.000 1.067 173 R CA -1.842 54.208 56.100 -0.084 0.000 1.003 173 R CB 0.852 30.989 30.300 -0.272 0.000 1.192 173 R HN 0.292 nan 8.270 nan 0.000 0.488 174 P HA -0.157 nan 4.420 nan 0.000 0.218 174 P C 0.817 178.144 177.300 0.046 0.000 1.148 174 P CA 1.460 64.566 63.100 0.010 0.000 0.822 174 P CB 0.180 31.884 31.700 0.006 0.000 0.784 175 T N -6.289 108.290 114.554 0.041 0.000 3.107 175 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 175 T C 0.632 175.358 174.700 0.042 0.000 1.096 175 T CA -0.089 62.072 62.100 0.102 0.000 1.012 175 T CB -1.104 67.799 68.868 0.058 0.000 0.977 175 T HN -0.082 nan 8.240 nan 0.000 0.527 176 T N 2.460 117.058 114.554 0.073 0.000 2.853 176 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 176 T C 1.384 176.055 174.700 -0.047 0.000 0.978 176 T CA -0.159 61.986 62.100 0.074 0.000 1.152 176 T CB 0.363 69.330 68.868 0.164 0.000 0.914 176 T HN 0.724 nan 8.240 nan 0.000 0.539 177 C N 2.695 121.867 119.300 -0.213 0.000 3.545 177 C HA 0.701 5.161 4.460 -0.000 0.000 0.368 177 C C -0.088 174.787 174.990 -0.192 0.000 1.400 177 C CA -0.724 58.193 59.018 -0.169 0.000 1.848 177 C CB -1.035 26.606 27.740 -0.166 0.000 2.576 177 C HN 0.644 nan 8.230 nan 0.000 0.683 178 L N 0.906 121.942 121.223 -0.311 0.000 2.482 178 L HA 0.799 5.138 4.340 -0.000 0.000 0.263 178 L C -1.414 175.428 176.870 -0.046 0.000 0.957 178 L CA -0.410 54.349 54.840 -0.136 0.000 0.836 178 L CB 2.156 44.134 42.059 -0.135 0.000 1.324 178 L HN 0.020 nan 8.230 nan 0.000 0.406 179 V N 3.188 123.131 119.914 0.048 0.000 2.378 179 V HA 0.577 4.697 4.120 -0.000 0.000 0.288 179 V C -0.237 175.928 176.094 0.119 0.000 1.016 179 V CA -0.360 61.972 62.300 0.053 0.000 0.840 179 V CB 1.627 33.476 31.823 0.043 0.000 0.994 179 V HN 0.820 nan 8.190 nan 0.000 0.431 180 T N 6.943 121.570 114.554 0.122 0.000 2.815 180 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 180 T C -1.003 173.752 174.700 0.093 0.000 1.000 180 T CA -0.382 61.827 62.100 0.182 0.000 0.958 180 T CB 0.199 69.238 68.868 0.284 0.000 0.944 180 T HN 0.337 nan 8.240 nan 0.000 0.442 181 I N 6.362 126.959 120.570 0.045 0.000 2.534 181 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 181 I C 0.506 176.612 176.117 -0.018 0.000 1.077 181 I CA -1.114 60.197 61.300 0.019 0.000 1.051 181 I CB 1.898 39.905 38.000 0.012 0.000 1.234 181 I HN 0.825 nan 8.210 nan 0.000 0.425 182 M N 4.919 124.522 119.600 0.004 0.000 2.249 182 M HA 0.195 4.675 4.480 -0.000 0.000 0.340 182 M C 0.528 176.816 176.300 -0.020 0.000 1.166 182 M CA 0.414 55.708 55.300 -0.009 0.000 1.115 182 M CB 1.343 33.961 32.600 0.029 0.000 1.606 182 M HN 0.632 nan 8.290 nan 0.000 0.448 183 L N 2.475 123.679 121.223 -0.032 0.000 2.056 183 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 183 L C 0.781 177.646 176.870 -0.009 0.000 1.078 183 L CA 1.290 56.114 54.840 -0.026 0.000 0.749 183 L CB 0.024 42.064 42.059 -0.032 0.000 0.901 183 L HN 1.000 nan 8.230 nan 0.000 0.433 184 A N -0.314 122.507 122.820 0.001 0.000 2.455 184 A HA 0.308 4.627 4.320 -0.000 0.000 0.300 184 A C -0.842 176.756 177.584 0.023 0.000 1.040 184 A CA -0.635 51.410 52.037 0.013 0.000 0.697 184 A CB 0.846 19.859 19.000 0.022 0.000 1.265 184 A HN 0.225 nan 8.150 nan 0.000 0.407 185 N N 1.794 120.509 118.700 0.024 0.000 2.520 185 N HA -0.027 4.713 4.740 -0.000 0.000 0.273 185 N C 0.498 176.039 175.510 0.053 0.000 1.155 185 N CA -0.121 52.952 53.050 0.037 0.000 0.967 185 N CB 0.804 39.304 38.487 0.022 0.000 1.092 185 N HN 0.762 nan 8.380 nan 0.000 0.457 186 N N 3.678 122.417 118.700 0.065 0.000 2.396 186 N HA -0.139 4.601 4.740 -0.000 0.000 0.180 186 N C 0.522 176.070 175.510 0.064 0.000 1.028 186 N CA 1.242 54.332 53.050 0.066 0.000 0.893 186 N CB -0.001 38.535 38.487 0.082 0.000 0.967 186 N HN 0.658 nan 8.380 nan 0.000 0.440 187 E N -0.022 120.218 120.200 0.067 0.000 2.127 187 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 187 E C 1.678 178.330 176.600 0.086 0.000 0.964 187 E CA 1.450 57.890 56.400 0.067 0.000 0.832 187 E CB 0.088 29.827 29.700 0.066 0.000 0.790 187 E HN 0.611 nan 8.360 nan 0.000 0.465 188 T N -3.108 111.507 114.554 0.101 0.000 3.039 188 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 188 T C 1.692 176.476 174.700 0.140 0.000 1.052 188 T CA 0.798 62.990 62.100 0.154 0.000 1.125 188 T CB 0.629 69.611 68.868 0.190 0.000 0.908 188 T HN 0.281 nan 8.240 nan 0.000 0.473 189 G N 0.832 109.688 108.800 0.095 0.000 2.194 189 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 189 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 189 G C 0.128 175.069 174.900 0.069 0.000 0.987 189 G CA -0.086 45.064 45.100 0.084 0.000 0.635 189 G HN 0.740 nan 8.290 nan 0.000 0.520 190 V N 2.784 122.731 119.914 0.055 0.000 2.694 190 V HA 0.206 4.326 4.120 -0.000 0.000 0.306 190 V C 1.122 177.216 176.094 -0.001 0.000 1.054 190 V CA 0.015 62.323 62.300 0.012 0.000 1.161 190 V CB 0.928 32.687 31.823 -0.105 0.000 0.916 190 V HN 0.273 nan 8.190 nan 0.000 0.490 191 I N 6.008 126.580 120.570 0.004 0.000 2.365 191 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 191 I C 0.273 176.381 176.117 -0.014 0.000 1.004 191 I CA -0.505 60.795 61.300 -0.000 0.000 1.311 191 I CB 1.357 39.362 38.000 0.009 0.000 1.401 191 I HN 0.487 nan 8.210 nan 0.000 0.491 192 M N 8.389 127.979 119.600 -0.016 0.000 2.274 192 M HA 0.294 4.774 4.480 -0.000 0.000 0.344 192 M C -1.893 174.399 176.300 -0.013 0.000 1.161 192 M CA -2.694 52.594 55.300 -0.019 0.000 1.126 192 M CB 0.271 32.861 32.600 -0.017 0.000 1.522 192 M HN 0.216 nan 8.290 nan 0.000 0.461 193 P HA 0.061 nan 4.420 nan 0.000 0.232 193 P C 0.813 178.109 177.300 -0.006 0.000 1.738 193 P CA -0.013 63.083 63.100 -0.007 0.000 0.948 193 P CB -0.383 31.315 31.700 -0.004 0.000 1.943 194 I N 1.236 121.800 120.570 -0.010 0.000 2.163 194 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 194 I C 2.553 178.666 176.117 -0.006 0.000 1.085 194 I CA 2.049 63.344 61.300 -0.010 0.000 1.347 194 I CB -1.965 36.023 38.000 -0.020 0.000 1.044 194 I HN 0.241 nan 8.210 nan 0.000 0.408 195 S N 0.551 116.245 115.700 -0.010 0.000 2.382 195 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 195 S C 1.920 176.518 174.600 -0.004 0.000 1.027 195 S CA 1.412 59.606 58.200 -0.009 0.000 0.991 195 S CB -0.326 62.866 63.200 -0.013 0.000 0.823 195 S HN 0.412 nan 8.310 nan 0.000 0.469 196 E N 1.490 121.689 120.200 -0.002 0.000 2.158 196 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 196 E C 1.749 178.351 176.600 0.004 0.000 0.982 196 E CA 0.981 57.381 56.400 0.001 0.000 0.823 196 E CB -0.543 29.158 29.700 0.001 0.000 0.766 196 E HN 0.695 nan 8.360 nan 0.000 0.468 197 I N -0.055 120.518 120.570 0.005 0.000 2.179 197 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 197 I C 2.219 178.343 176.117 0.013 0.000 1.088 197 I CA 1.193 62.499 61.300 0.010 0.000 1.357 197 I CB -0.277 37.729 38.000 0.011 0.000 1.051 197 I HN 0.045 nan 8.210 nan 0.000 0.409 198 S N 0.140 115.847 115.700 0.012 0.000 2.382 198 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 198 S C 2.063 176.668 174.600 0.009 0.000 1.027 198 S CA 1.274 59.482 58.200 0.014 0.000 0.991 198 S CB -0.331 62.876 63.200 0.012 0.000 0.823 198 S HN 0.346 nan 8.310 nan 0.000 0.469 199 R N 0.935 121.438 120.500 0.005 0.000 2.066 199 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 199 R C 2.344 178.647 176.300 0.005 0.000 1.131 199 R CA 0.987 57.089 56.100 0.003 0.000 0.955 199 R CB -0.044 30.257 30.300 0.001 0.000 0.851 199 R HN 0.134 nan 8.270 nan 0.000 0.432 200 R N 0.445 120.949 120.500 0.007 0.000 2.092 200 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 200 R C 2.156 178.462 176.300 0.010 0.000 1.119 200 R CA 0.865 56.969 56.100 0.008 0.000 0.970 200 R CB -0.421 29.884 30.300 0.009 0.000 0.864 200 R HN 0.325 nan 8.270 nan 0.000 0.440 201 I N 1.011 121.588 120.570 0.012 0.000 2.353 201 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 201 I C 2.385 178.508 176.117 0.011 0.000 1.119 201 I CA 1.010 62.319 61.300 0.015 0.000 1.417 201 I CB -0.779 37.233 38.000 0.021 0.000 1.078 201 I HN 0.164 nan 8.210 nan 0.000 0.421 202 K N 1.382 121.787 120.400 0.008 0.000 2.057 202 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 202 K C 2.174 178.775 176.600 0.003 0.000 1.049 202 K CA 1.635 57.924 56.287 0.004 0.000 0.931 202 K CB 0.037 32.538 32.500 0.001 0.000 0.714 202 K HN 0.219 nan 8.250 nan 0.000 0.440 203 A N 1.190 124.013 122.820 0.004 0.000 1.898 203 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 203 A C 2.031 179.618 177.584 0.004 0.000 1.181 203 A CA 1.205 53.243 52.037 0.003 0.000 0.620 203 A CB -0.568 18.434 19.000 0.003 0.000 0.819 203 A HN 0.391 nan 8.150 nan 0.000 0.442 204 L N 0.442 121.669 121.223 0.006 0.000 2.046 204 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 204 L C 1.736 178.610 176.870 0.007 0.000 1.077 204 L CA 2.084 56.929 54.840 0.007 0.000 0.747 204 L CB -0.789 41.276 42.059 0.010 0.000 0.896 204 L HN 0.309 nan 8.230 nan 0.000 0.432 205 N N -0.501 118.203 118.700 0.007 0.000 2.272 205 N HA -0.176 4.563 4.740 -0.000 0.000 0.185 205 N C 1.751 177.263 175.510 0.003 0.000 1.014 205 N CA 0.938 53.991 53.050 0.006 0.000 0.870 205 N CB -0.172 38.318 38.487 0.005 0.000 0.975 205 N HN 0.482 nan 8.380 nan 0.000 0.433 206 Q N 0.407 120.208 119.800 0.002 0.000 2.167 206 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 206 Q C 2.206 178.207 176.000 0.000 0.000 0.970 206 Q CA 0.570 56.373 55.803 0.000 0.000 0.855 206 Q CB -0.054 28.684 28.738 -0.000 0.000 0.911 206 Q HN 0.496 nan 8.270 nan 0.000 0.438 207 I N -0.047 120.524 120.570 0.002 0.000 2.286 207 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 207 I C 2.335 178.453 176.117 0.002 0.000 1.104 207 I CA 0.791 62.092 61.300 0.002 0.000 1.397 207 I CB -0.155 37.846 38.000 0.002 0.000 1.072 207 I HN 0.094 nan 8.210 nan 0.000 0.417 208 R N 0.934 121.436 120.500 0.003 0.000 2.081 208 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 208 R C 2.468 178.769 176.300 0.001 0.000 1.131 208 R CA 1.446 57.548 56.100 0.004 0.000 0.960 208 R CB -0.457 29.847 30.300 0.007 0.000 0.856 208 R HN 0.342 nan 8.270 nan 0.000 0.436 209 A N 1.273 124.094 122.820 0.000 0.000 1.933 209 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 209 A C 2.364 179.947 177.584 -0.003 0.000 1.175 209 A CA 1.558 53.594 52.037 -0.002 0.000 0.628 209 A CB -0.585 18.413 19.000 -0.002 0.000 0.814 209 A HN 0.387 nan 8.150 nan 0.000 0.444 210 A N 0.285 123.104 122.820 -0.002 0.000 1.933 210 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 210 A C 2.310 179.893 177.584 -0.002 0.000 1.175 210 A CA 2.191 54.227 52.037 -0.002 0.000 0.628 210 A CB -0.737 18.262 19.000 -0.001 0.000 0.814 210 A HN 1.026 nan 8.150 nan 0.000 0.444 211 S N -2.495 113.204 115.700 -0.002 0.000 2.575 211 S HA 0.414 4.884 4.470 -0.000 0.000 0.215 211 S C 1.324 175.922 174.600 -0.004 0.000 0.966 211 S CA 0.965 59.164 58.200 -0.003 0.000 0.911 211 S CB -0.019 63.180 63.200 -0.002 0.000 0.780 211 S HN 1.893 nan 8.310 nan 0.000 0.514 212 G N 0.498 109.295 108.800 -0.005 0.000 2.176 212 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 212 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 212 G C -0.137 174.757 174.900 -0.009 0.000 0.979 212 G CA 0.146 45.241 45.100 -0.007 0.000 0.641 212 G HN 0.444 nan 8.290 nan 0.000 0.530 213 L N 2.317 123.538 121.223 -0.004 0.000 2.464 213 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 213 L C -0.915 175.954 176.870 -0.001 0.000 1.199 213 L CA -1.588 53.251 54.840 -0.002 0.000 0.818 213 L CB 0.014 42.077 42.059 0.006 0.000 1.102 213 L HN 0.051 nan 8.230 nan 0.000 0.473 214 P HA 0.200 nan 4.420 nan 0.000 0.274 214 P C -1.101 176.208 177.300 0.016 0.000 1.231 214 P CA -0.717 62.385 63.100 0.003 0.000 0.790 214 P CB 0.578 32.277 31.700 -0.001 0.000 0.951 215 R N 0.382 120.891 120.500 0.015 0.000 2.582 215 R HA 0.490 4.830 4.340 -0.000 0.000 0.271 215 R C -0.615 175.699 176.300 0.024 0.000 1.078 215 R CA -0.897 55.213 56.100 0.017 0.000 1.127 215 R CB -0.008 30.298 30.300 0.011 0.000 1.038 215 R HN 0.141 nan 8.270 nan 0.000 0.500 216 V N 3.894 123.821 119.914 0.021 0.000 2.407 216 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 216 V C 0.356 176.473 176.094 0.038 0.000 1.037 216 V CA -0.657 61.656 62.300 0.021 0.000 0.900 216 V CB 1.063 32.897 31.823 0.018 0.000 0.983 216 V HN 0.555 nan 8.190 nan 0.000 0.459 217 L N 4.810 126.074 121.223 0.067 0.000 2.387 217 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 217 L C -0.564 176.401 176.870 0.159 0.000 1.059 217 L CA -0.861 54.051 54.840 0.120 0.000 0.801 217 L CB 1.910 44.110 42.059 0.236 0.000 1.223 217 L HN 0.315 nan 8.230 nan 0.000 0.456 218 V N 0.279 120.304 119.914 0.186 0.000 2.588 218 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 218 V C -0.645 175.653 176.094 0.341 0.000 1.042 218 V CA -0.621 61.800 62.300 0.202 0.000 0.877 218 V CB 1.696 33.584 31.823 0.107 0.000 0.996 218 V HN 0.710 nan 8.190 nan 0.000 0.425 219 H N 2.560 121.771 119.070 0.235 0.000 2.690 219 H HA 0.660 5.216 4.556 -0.000 0.000 0.368 219 H C -1.526 173.891 175.328 0.148 0.000 1.150 219 H CA -0.280 55.923 56.048 0.260 0.000 1.174 219 H CB 2.575 32.464 29.762 0.212 0.000 1.684 219 H HN 0.653 nan 8.280 nan 0.000 0.538 220 T N 2.786 116.940 114.554 -0.667 0.000 2.921 220 T HA 0.087 4.437 4.350 -0.000 0.000 0.297 220 T C -1.225 173.102 174.700 -0.622 0.000 1.013 220 T CA -0.811 60.984 62.100 -0.508 0.000 0.990 220 T CB 1.061 69.822 68.868 -0.178 0.000 1.023 220 T HN 0.651 nan 8.240 nan 0.000 0.447 221 D N 3.898 124.086 120.400 -0.354 0.000 2.374 221 D HA 0.398 5.038 4.640 -0.000 0.000 0.240 221 D C 0.613 176.876 176.300 -0.061 0.000 1.229 221 D CA -0.431 53.503 54.000 -0.110 0.000 0.895 221 D CB 0.850 41.664 40.800 0.023 0.000 1.046 221 D HN 0.621 nan 8.370 nan 0.000 0.498 222 A N 3.550 126.348 122.820 -0.037 0.000 2.462 222 A HA 0.437 4.757 4.320 -0.000 0.000 0.261 222 A C 1.855 179.450 177.584 0.019 0.000 1.323 222 A CA 0.440 52.467 52.037 -0.016 0.000 0.913 222 A CB -0.134 18.851 19.000 -0.025 0.000 1.028 222 A HN 0.586 nan 8.150 nan 0.000 0.511 223 A N -0.156 122.674 122.820 0.016 0.000 1.903 223 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 223 A C 1.911 179.514 177.584 0.032 0.000 1.191 223 A CA 1.665 53.713 52.037 0.018 0.000 0.638 223 A CB -0.311 18.654 19.000 -0.059 0.000 0.823 223 A HN 0.465 nan 8.150 nan 0.000 0.451 224 Q N -1.223 118.588 119.800 0.018 0.000 2.403 224 Q HA 0.254 4.593 4.340 -0.000 0.000 0.203 224 Q C 1.796 177.826 176.000 0.049 0.000 0.932 224 Q CA 0.843 56.667 55.803 0.035 0.000 0.945 224 Q CB 0.023 28.780 28.738 0.032 0.000 1.045 224 Q HN 0.701 nan 8.270 nan 0.000 0.511 225 A N -0.060 122.783 122.820 0.039 0.000 2.085 225 A HA 0.179 4.499 4.320 -0.000 0.000 0.208 225 A C 0.964 178.562 177.584 0.022 0.000 1.191 225 A CA -0.165 51.888 52.037 0.027 0.000 0.799 225 A CB 0.124 19.125 19.000 0.002 0.000 0.877 225 A HN 0.245 nan 8.150 nan 0.000 0.473 226 L N 0.345 121.579 121.223 0.018 0.000 2.513 226 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 226 L C 1.524 178.395 176.870 0.002 0.000 1.187 226 L CA 0.915 55.713 54.840 -0.070 0.000 0.895 226 L CB 0.223 42.163 42.059 -0.198 0.000 1.147 226 L HN 0.594 nan 8.230 nan 0.000 0.483 227 G N 2.574 111.363 108.800 -0.018 0.000 2.195 227 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 227 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 227 G C 0.940 175.938 174.900 0.164 0.000 0.984 227 G CA 0.413 45.584 45.100 0.118 0.000 0.633 227 G HN 0.675 nan 8.290 nan 0.000 0.525 228 K N -0.352 120.112 120.400 0.107 0.000 2.399 228 K HA 0.249 4.568 4.320 -0.000 0.000 0.196 228 K C 1.058 177.702 176.600 0.073 0.000 1.117 228 K CA 0.683 57.032 56.287 0.103 0.000 0.965 228 K CB 0.678 33.230 32.500 0.088 0.000 0.983 228 K HN 0.668 nan 8.250 nan 0.000 0.531 229 R N 0.323 120.849 120.500 0.043 0.000 2.692 229 R HA 0.335 4.675 4.340 -0.000 0.000 0.269 229 R C -1.297 174.999 176.300 -0.008 0.000 1.030 229 R CA -1.023 55.089 56.100 0.019 0.000 0.882 229 R CB 1.164 31.474 30.300 0.016 0.000 1.250 229 R HN -0.156 nan 8.270 nan 0.000 0.465 230 R N 1.471 121.959 120.500 -0.019 0.000 2.522 230 R HA 0.169 4.509 4.340 -0.000 0.000 0.284 230 R C -1.030 175.239 176.300 -0.051 0.000 1.032 230 R CA 0.042 56.118 56.100 -0.040 0.000 1.049 230 R CB 0.670 30.947 30.300 -0.039 0.000 0.956 230 R HN 0.426 nan 8.270 nan 0.000 0.422 231 V N 5.230 125.100 119.914 -0.074 0.000 2.376 231 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 231 V C -0.651 175.375 176.094 -0.114 0.000 1.015 231 V CA -0.600 61.645 62.300 -0.091 0.000 0.834 231 V CB 1.486 33.246 31.823 -0.105 0.000 1.001 231 V HN 0.757 nan 8.190 nan 0.000 0.428 232 D N 3.564 123.898 120.400 -0.111 0.000 2.549 232 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 232 D C 0.864 177.076 176.300 -0.148 0.000 1.153 232 D CA -0.384 53.542 54.000 -0.124 0.000 0.861 232 D CB 2.457 43.205 40.800 -0.086 0.000 1.207 232 D HN 0.352 nan 8.370 nan 0.000 0.543 233 V N 2.038 121.815 119.914 -0.229 0.000 2.594 233 V HA -0.081 4.039 4.120 -0.000 0.000 0.253 233 V C 1.538 177.556 176.094 -0.127 0.000 1.069 233 V CA 1.100 63.243 62.300 -0.263 0.000 1.082 233 V CB -0.264 31.200 31.823 -0.599 0.000 0.680 233 V HN 0.363 nan 8.190 nan 0.000 0.469 234 E N 1.016 121.156 120.200 -0.099 0.000 2.112 234 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 234 E C 1.909 178.482 176.600 -0.044 0.000 0.979 234 E CA 1.658 58.027 56.400 -0.052 0.000 0.814 234 E CB -0.279 29.395 29.700 -0.045 0.000 0.762 234 E HN 0.867 nan 8.360 nan 0.000 0.460 235 D N 0.623 120.991 120.400 -0.053 0.000 2.097 235 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 235 D C 2.060 178.338 176.300 -0.036 0.000 0.984 235 D CA 0.832 54.807 54.000 -0.041 0.000 0.826 235 D CB -0.069 40.704 40.800 -0.045 0.000 0.973 235 D HN 0.052 nan 8.370 nan 0.000 0.460 236 L N -0.570 120.625 121.223 -0.048 0.000 2.141 236 L HA 0.103 4.442 4.340 -0.000 0.000 0.209 236 L C 2.063 178.922 176.870 -0.018 0.000 1.094 236 L CA 0.904 55.721 54.840 -0.037 0.000 0.763 236 L CB -0.649 41.378 42.059 -0.053 0.000 0.908 236 L HN 0.426 nan 8.230 nan 0.000 0.437 237 G N 0.236 109.027 108.800 -0.016 0.000 2.155 237 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 237 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 237 G C 0.441 175.355 174.900 0.022 0.000 0.983 237 G CA 0.354 45.455 45.100 0.002 0.000 0.676 237 G HN 0.314 nan 8.290 nan 0.000 0.528 238 V N -2.923 117.015 119.914 0.041 0.000 3.133 238 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 238 V C 1.052 177.207 176.094 0.102 0.000 1.084 238 V CA 0.423 62.772 62.300 0.081 0.000 1.089 238 V CB 1.305 33.189 31.823 0.102 0.000 1.073 238 V HN 0.072 nan 8.190 nan 0.000 0.477 239 D N 0.436 120.846 120.400 0.016 0.000 2.338 239 D HA 0.214 4.854 4.640 -0.000 0.000 0.208 239 D C -0.134 175.838 176.300 -0.547 0.000 0.997 239 D CA 1.165 54.986 54.000 -0.299 0.000 0.880 239 D CB 0.440 40.967 40.800 -0.454 0.000 0.980 239 D HN 0.549 nan 8.370 nan 0.000 0.509 240 F N 0.290 120.337 119.950 0.163 0.000 2.588 240 F HA 0.530 5.057 4.527 -0.000 0.000 0.310 240 F C -0.451 175.572 175.800 0.370 0.000 1.082 240 F CA -1.019 57.118 58.000 0.228 0.000 0.929 240 F CB 2.523 41.673 39.000 0.250 0.000 1.254 240 F HN -0.348 nan 8.300 nan 0.000 0.455 241 L N 1.381 122.963 121.223 0.598 0.000 2.543 241 L HA 0.575 4.914 4.340 -0.000 0.000 0.265 241 L C -1.100 175.957 176.870 0.312 0.000 0.945 241 L CA -0.120 54.921 54.840 0.336 0.000 0.869 241 L CB 2.182 44.364 42.059 0.205 0.000 1.294 241 L HN 0.617 nan 8.230 nan 0.000 0.405 242 T N 5.654 120.358 114.554 0.250 0.000 2.817 242 T HA 0.559 4.909 4.350 -0.000 0.000 0.293 242 T C -0.174 174.617 174.700 0.151 0.000 0.964 242 T CA 0.060 62.298 62.100 0.229 0.000 1.085 242 T CB 0.619 69.642 68.868 0.258 0.000 0.921 242 T HN 0.333 nan 8.240 nan 0.000 0.502 243 I N 3.186 123.856 120.570 0.167 0.000 2.406 243 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 243 I C -0.658 175.592 176.117 0.223 0.000 0.999 243 I CA -0.990 60.435 61.300 0.209 0.000 1.124 243 I CB 1.914 40.048 38.000 0.224 0.000 1.289 243 I HN 0.261 nan 8.210 nan 0.000 0.441 244 V N 5.654 125.715 119.914 0.247 0.000 2.349 244 V HA 0.276 4.395 4.120 -0.000 0.000 0.284 244 V C 1.116 177.153 176.094 -0.095 0.000 1.014 244 V CA -0.418 61.937 62.300 0.092 0.000 0.826 244 V CB 1.050 32.861 31.823 -0.019 0.000 1.009 244 V HN 1.014 nan 8.190 nan 0.000 0.431 245 G N 3.278 111.954 108.800 -0.206 0.000 2.491 245 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 245 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 245 G C 1.099 175.614 174.900 -0.642 0.000 1.180 245 G CA 1.648 46.361 45.100 -0.645 0.000 0.774 245 G HN 1.104 nan 8.290 nan 0.000 0.562 246 H N -0.595 118.277 119.070 -0.330 0.000 2.567 246 H HA 0.292 4.848 4.556 -0.000 0.000 0.276 246 H C 1.785 176.994 175.328 -0.198 0.000 1.016 246 H CA 0.827 56.730 56.048 -0.241 0.000 1.186 246 H CB 0.279 29.956 29.762 -0.143 0.000 1.351 246 H HN 0.175 nan 8.280 nan 0.000 0.605 247 K N 0.716 120.849 120.400 -0.447 0.000 2.352 247 K HA 0.064 4.383 4.320 -0.000 0.000 0.194 247 K C -0.094 176.524 176.600 0.031 0.000 1.038 247 K CA 0.217 56.368 56.287 -0.227 0.000 1.023 247 K CB 0.324 32.740 32.500 -0.139 0.000 0.840 247 K HN 0.584 nan 8.250 nan 0.000 0.519 248 F N -2.064 117.901 119.950 0.024 0.000 2.761 248 F HA 0.348 4.875 4.527 -0.000 0.000 0.367 248 F C -0.712 175.278 175.800 0.317 0.000 1.386 248 F CA -1.409 56.697 58.000 0.177 0.000 1.177 248 F CB -0.569 38.510 39.000 0.132 0.000 1.092 248 F HN -0.041 nan 8.300 nan 0.000 0.517 249 Y N -0.641 119.649 120.300 -0.017 0.000 4.177 249 Y HA -0.205 4.345 4.550 -0.000 0.000 0.227 249 Y C 1.152 177.018 175.900 -0.056 0.000 1.154 249 Y CA 0.304 58.397 58.100 -0.011 0.000 1.887 249 Y CB -1.406 37.060 38.460 0.011 0.000 1.594 249 Y HN 0.673 nan 8.280 nan 0.000 0.668 250 G N -1.039 107.686 108.800 -0.126 0.000 2.667 250 G HA2 0.728 4.688 3.960 -0.000 0.000 0.310 250 G HA3 0.728 4.688 3.960 -0.000 0.000 0.310 250 G C -2.774 172.057 174.900 -0.116 0.000 1.259 250 G CA -1.866 43.150 45.100 -0.140 0.000 1.019 250 G HN -0.133 nan 8.290 nan 0.000 0.496 251 P HA 0.151 nan 4.420 nan 0.000 0.271 251 P C 0.244 177.518 177.300 -0.042 0.000 1.244 251 P CA -0.410 62.663 63.100 -0.046 0.000 0.793 251 P CB 0.499 32.181 31.700 -0.030 0.000 0.984 252 R N 1.357 121.831 120.500 -0.043 0.000 3.441 252 R HA 0.113 4.453 4.340 -0.000 0.000 0.225 252 R C 0.619 176.915 176.300 -0.007 0.000 1.756 252 R CA 0.293 56.362 56.100 -0.051 0.000 1.504 252 R CB -1.615 28.606 30.300 -0.133 0.000 1.183 252 R HN 0.552 nan 8.270 nan 0.000 0.567 253 I N -5.005 115.575 120.570 0.016 0.000 3.436 253 I HA 0.864 5.034 4.170 -0.000 0.000 0.300 253 I C 0.226 176.396 176.117 0.088 0.000 1.131 253 I CA -1.165 60.164 61.300 0.048 0.000 1.001 253 I CB 2.220 40.244 38.000 0.040 0.000 1.305 253 I HN -0.051 nan 8.210 nan 0.000 0.494 254 G N 0.006 108.889 108.800 0.138 0.000 2.947 254 G HA2 0.864 4.824 3.960 -0.000 0.000 0.293 254 G HA3 0.864 4.824 3.960 -0.000 0.000 0.293 254 G C -1.802 173.244 174.900 0.244 0.000 1.243 254 G CA -0.349 44.857 45.100 0.176 0.000 0.802 254 G HN 1.218 nan 8.290 nan 0.000 0.560 255 A N -1.622 121.317 122.820 0.197 0.000 2.586 255 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 255 A C -2.301 175.352 177.584 0.114 0.000 1.086 255 A CA -0.456 51.666 52.037 0.142 0.000 0.665 255 A CB 1.681 20.735 19.000 0.090 0.000 1.279 255 A HN 1.818 nan 8.150 nan 0.000 0.423 256 L N 0.642 121.906 121.223 0.069 0.000 2.409 256 L HA 0.677 5.017 4.340 -0.000 0.000 0.272 256 L C -1.258 175.669 176.870 0.096 0.000 0.980 256 L CA -0.410 54.495 54.840 0.107 0.000 0.826 256 L CB 1.611 43.713 42.059 0.071 0.000 1.268 256 L HN 0.844 nan 8.230 nan 0.000 0.407 257 Y N 5.456 125.785 120.300 0.048 0.000 2.316 257 Y HA 0.675 5.225 4.550 -0.000 0.000 0.331 257 Y C -1.141 174.773 175.900 0.023 0.000 1.083 257 Y CA -0.472 57.628 58.100 0.000 0.000 1.206 257 Y CB 1.188 39.648 38.460 -0.000 0.000 1.195 257 Y HN 0.365 nan 8.280 nan 0.000 0.497 258 V N 7.956 127.394 119.914 -0.794 0.000 2.447 258 V HA 0.337 4.457 4.120 -0.000 0.000 0.292 258 V C -0.226 175.248 176.094 -1.034 0.000 1.021 258 V CA -1.136 60.692 62.300 -0.787 0.000 0.850 258 V CB 1.237 32.796 31.823 -0.440 0.000 1.005 258 V HN 0.797 nan 8.190 nan 0.000 0.426 259 R N 3.800 123.643 120.500 -1.095 0.000 2.483 259 R HA 0.273 4.613 4.340 -0.000 0.000 0.329 259 R C 1.113 177.189 176.300 -0.374 0.000 0.961 259 R CA 1.140 56.866 56.100 -0.624 0.000 1.041 259 R CB -0.094 30.009 30.300 -0.328 0.000 0.930 259 R HN 1.239 nan 8.270 nan 0.000 0.413 260 G N 3.756 112.408 108.800 -0.247 0.000 2.386 260 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.295 260 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.295 260 G C 0.108 174.897 174.900 -0.186 0.000 0.979 260 G CA 0.427 45.431 45.100 -0.160 0.000 1.193 260 G HN 0.631 nan 8.290 nan 0.000 0.508 261 V N 0.475 120.244 119.914 -0.242 0.000 2.557 261 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 261 V C 1.727 177.762 176.094 -0.098 0.000 1.026 261 V CA 2.075 64.220 62.300 -0.259 0.000 1.137 261 V CB 0.641 32.201 31.823 -0.439 0.000 0.917 261 V HN 2.343 nan 8.190 nan 0.000 0.484 262 G N 4.514 113.283 108.800 -0.052 0.000 2.199 262 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 262 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 262 G C 0.811 175.709 174.900 -0.003 0.000 0.982 262 G CA 0.778 45.900 45.100 0.037 0.000 0.632 262 G HN 0.943 nan 8.290 nan 0.000 0.529 263 K N -1.018 119.359 120.400 -0.039 0.000 2.585 263 K HA 0.520 4.840 4.320 -0.000 0.000 0.198 263 K C 1.788 178.358 176.600 -0.050 0.000 1.403 263 K CA 0.283 56.548 56.287 -0.036 0.000 1.021 263 K CB 0.131 32.611 32.500 -0.034 0.000 1.558 263 K HN 0.254 nan 8.250 nan 0.000 0.524 264 L N 0.495 121.668 121.223 -0.082 0.000 2.749 264 L HA 0.292 4.631 4.340 -0.000 0.000 0.242 264 L C -0.425 176.371 176.870 -0.123 0.000 1.103 264 L CA 0.079 54.865 54.840 -0.090 0.000 0.906 264 L CB 1.741 43.741 42.059 -0.098 0.000 1.228 264 L HN -0.019 nan 8.230 nan 0.000 0.517 265 T N 1.560 116.016 114.554 -0.163 0.000 2.991 265 T HA 0.379 4.729 4.350 -0.000 0.000 0.303 265 T C -2.710 171.900 174.700 -0.150 0.000 1.015 265 T CA -0.971 61.008 62.100 -0.202 0.000 1.007 265 T CB 2.715 71.331 68.868 -0.420 0.000 1.034 265 T HN -0.166 nan 8.240 nan 0.000 0.446 266 P HA 0.633 nan 4.420 nan 0.000 0.279 266 P C -1.287 175.973 177.300 -0.067 0.000 1.252 266 P CA -0.801 62.246 63.100 -0.090 0.000 0.811 266 P CB 1.370 33.050 31.700 -0.033 0.000 1.035 267 L N 2.359 123.458 121.223 -0.207 0.000 2.541 267 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 267 L C -1.647 175.177 176.870 -0.076 0.000 0.966 267 L CA -0.604 54.169 54.840 -0.111 0.000 0.871 267 L CB 0.943 42.792 42.059 -0.349 0.000 1.232 267 L HN 0.179 nan 8.230 nan 0.000 0.408 268 Y N 6.329 126.740 120.300 0.185 0.000 2.326 268 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 268 Y C -1.931 174.107 175.900 0.229 0.000 1.023 268 Y CA -1.930 56.298 58.100 0.214 0.000 1.143 268 Y CB 0.848 39.402 38.460 0.158 0.000 1.183 268 Y HN 0.452 nan 8.280 nan 0.000 0.485 269 P HA 0.084 nan 4.420 nan 0.000 0.272 269 P C -0.073 177.154 177.300 -0.123 0.000 1.223 269 P CA 0.006 63.105 63.100 -0.002 0.000 0.784 269 P CB 1.254 32.806 31.700 -0.247 0.000 0.923 270 M N 0.643 120.080 119.600 -0.272 0.000 2.466 270 M HA 0.122 4.601 4.480 -0.000 0.000 0.265 270 M C 0.686 176.765 176.300 -0.369 0.000 1.122 270 M CA 0.944 55.970 55.300 -0.458 0.000 1.157 270 M CB 0.091 32.450 32.600 -0.401 0.000 1.352 270 M HN 0.253 nan 8.290 nan 0.000 0.464 271 L N -0.032 120.940 121.223 -0.418 0.000 2.331 271 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 271 L C -1.258 175.246 176.870 -0.610 0.000 1.022 271 L CA -0.697 53.952 54.840 -0.318 0.000 0.812 271 L CB 1.398 43.376 42.059 -0.135 0.000 1.257 271 L HN -0.071 nan 8.230 nan 0.000 0.435 272 F N 0.259 120.225 119.950 0.027 0.000 2.540 272 F HA 0.807 5.334 4.527 -0.000 0.000 0.317 272 F C 0.642 176.454 175.800 0.019 0.000 1.104 272 F CA -0.274 57.743 58.000 0.028 0.000 0.913 272 F CB 2.173 41.193 39.000 0.033 0.000 1.170 272 F HN 0.587 nan 8.300 nan 0.000 0.450 273 G N 0.852 109.748 108.800 0.161 0.000 2.593 273 G HA2 0.269 4.229 3.960 -0.000 0.000 0.103 273 G HA3 0.269 4.229 3.960 -0.000 0.000 0.103 273 G C 0.792 175.728 174.900 0.059 0.000 1.103 273 G CA -0.018 45.141 45.100 0.097 0.000 1.109 273 G HN 0.897 nan 8.290 nan 0.000 0.516 274 G N 0.271 109.093 108.800 0.036 0.000 2.653 274 G HA2 0.388 4.348 3.960 -0.000 0.000 0.212 274 G HA3 0.388 4.348 3.960 -0.000 0.000 0.212 274 G C 1.606 176.509 174.900 0.005 0.000 1.138 274 G CA 2.012 47.123 45.100 0.020 0.000 0.782 274 G HN 2.350 nan 8.290 nan 0.000 0.535 275 G N -1.362 107.436 108.800 -0.002 0.000 2.179 275 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 275 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 275 G C 0.439 175.319 174.900 -0.033 0.000 0.977 275 G CA 0.494 45.577 45.100 -0.029 0.000 0.641 275 G HN 0.646 nan 8.290 nan 0.000 0.533 276 Q N 0.197 119.992 119.800 -0.008 0.000 2.474 276 Q HA 0.499 4.839 4.340 -0.000 0.000 0.256 276 Q C 0.971 176.986 176.000 0.026 0.000 1.048 276 Q CA 0.476 56.286 55.803 0.012 0.000 0.922 276 Q CB 0.292 29.046 28.738 0.028 0.000 1.288 276 Q HN 0.331 nan 8.270 nan 0.000 0.484 277 E N 1.217 121.457 120.200 0.068 0.000 2.476 277 E HA -0.299 4.051 4.350 -0.000 0.000 0.251 277 E C -0.773 175.871 176.600 0.074 0.000 1.130 277 E CA 0.999 57.472 56.400 0.121 0.000 0.736 277 E CB -1.344 28.456 29.700 0.166 0.000 1.298 277 E HN 0.752 nan 8.360 nan 0.000 0.400 278 R N -0.524 119.955 120.500 -0.035 0.000 3.641 278 R HA -0.269 4.071 4.340 -0.000 0.000 0.286 278 R C 0.368 176.370 176.300 -0.497 0.000 1.153 278 R CA 0.845 56.815 56.100 -0.216 0.000 0.775 278 R CB -1.608 28.592 30.300 -0.166 0.000 1.215 278 R HN 0.389 nan 8.270 nan 0.000 0.474 279 N N -2.452 116.085 118.700 -0.273 0.000 2.828 279 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 279 N C 0.178 175.529 175.510 -0.264 0.000 1.044 279 N CA 1.764 54.662 53.050 -0.253 0.000 0.851 279 N CB -0.981 37.361 38.487 -0.243 0.000 1.136 279 N HN 0.295 nan 8.380 nan 0.000 0.572 280 F N -0.058 119.866 119.950 -0.044 0.000 2.416 280 F HA 0.187 4.714 4.527 -0.000 0.000 0.296 280 F C 1.733 177.491 175.800 -0.069 0.000 1.099 280 F CA 0.729 58.694 58.000 -0.058 0.000 1.427 280 F CB 0.306 39.283 39.000 -0.040 0.000 1.079 280 F HN -0.102 nan 8.300 nan 0.000 0.536 281 R N 0.726 121.293 120.500 0.112 0.000 3.101 281 R HA 0.219 4.559 4.340 -0.000 0.000 0.242 281 R C -3.169 173.151 176.300 0.033 0.000 1.831 281 R CA -1.803 54.330 56.100 0.055 0.000 1.321 281 R CB 0.430 30.789 30.300 0.099 0.000 1.512 281 R HN -0.078 nan 8.270 nan 0.000 0.568 282 P HA 0.409 nan 4.420 nan 0.000 0.272 282 P C -0.166 177.144 177.300 0.016 0.000 1.240 282 P CA 0.368 63.469 63.100 0.002 0.000 0.791 282 P CB 0.973 32.667 31.700 -0.008 0.000 0.978 283 G N -0.500 108.313 108.800 0.021 0.000 2.931 283 G HA2 0.000 3.960 3.960 -0.000 0.000 0.675 283 G HA3 0.000 3.960 3.960 -0.000 0.000 0.675 283 G C -0.627 174.287 174.900 0.023 0.000 1.339 283 G CA -0.889 44.225 45.100 0.023 0.000 0.866 283 G HN 0.540 nan 8.290 nan 0.000 0.616 284 T N 2.533 117.099 114.554 0.020 0.000 2.849 284 T HA 0.271 4.621 4.350 -0.000 0.000 0.289 284 T C 0.768 175.476 174.700 0.014 0.000 1.010 284 T CA 0.788 62.898 62.100 0.017 0.000 1.161 284 T CB 0.367 69.248 68.868 0.022 0.000 0.989 284 T HN 0.619 nan 8.240 nan 0.000 0.523 285 E N 2.749 122.953 120.200 0.007 0.000 2.414 285 E HA 0.025 4.374 4.350 -0.000 0.000 0.263 285 E C 0.615 177.199 176.600 -0.027 0.000 1.000 285 E CA -0.185 56.209 56.400 -0.010 0.000 0.914 285 E CB 0.259 29.946 29.700 -0.021 0.000 0.948 285 E HN 0.354 nan 8.360 nan 0.000 0.444 286 N N 2.803 121.475 118.700 -0.047 0.000 2.968 286 N HA 0.012 4.752 4.740 -0.000 0.000 0.271 286 N C -0.089 175.372 175.510 -0.082 0.000 1.174 286 N CA 0.095 53.118 53.050 -0.045 0.000 1.096 286 N CB 0.203 38.666 38.487 -0.039 0.000 1.403 286 N HN 0.379 nan 8.380 nan 0.000 0.522 287 T N 2.165 116.683 114.554 -0.061 0.000 2.624 287 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 287 T C -0.921 173.742 174.700 -0.062 0.000 1.041 287 T CA 1.413 63.470 62.100 -0.071 0.000 1.159 287 T CB -0.783 68.067 68.868 -0.030 0.000 0.863 287 T HN 0.451 nan 8.240 nan 0.000 0.434 288 P HA -0.012 nan 4.420 nan 0.000 0.215 288 P C 1.710 178.989 177.300 -0.034 0.000 1.153 288 P CA 0.976 64.068 63.100 -0.014 0.000 0.853 288 P CB -0.115 31.589 31.700 0.007 0.000 0.788 289 M N -1.573 117.997 119.600 -0.051 0.000 2.132 289 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 289 M C 2.179 178.423 176.300 -0.093 0.000 1.065 289 M CA 1.597 56.863 55.300 -0.057 0.000 1.122 289 M CB -1.301 31.267 32.600 -0.054 0.000 1.365 289 M HN -0.006 nan 8.290 nan 0.000 0.411 290 I N 0.008 120.468 120.570 -0.182 0.000 2.315 290 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 290 I C 2.593 178.619 176.117 -0.152 0.000 1.117 290 I CA 0.903 62.008 61.300 -0.325 0.000 1.404 290 I CB -0.523 37.095 38.000 -0.637 0.000 1.071 290 I HN 0.186 nan 8.210 nan 0.000 0.419 291 A N 1.019 123.786 122.820 -0.088 0.000 1.877 291 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 291 A C 2.453 180.046 177.584 0.015 0.000 1.186 291 A CA 1.957 53.981 52.037 -0.021 0.000 0.620 291 A CB -1.448 17.547 19.000 -0.009 0.000 0.822 291 A HN 0.441 nan 8.150 nan 0.000 0.443 292 G N -0.388 108.417 108.800 0.008 0.000 2.418 292 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 292 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 292 G C 1.488 176.427 174.900 0.065 0.000 1.158 292 G CA 1.204 46.323 45.100 0.032 0.000 0.771 292 G HN 0.448 nan 8.290 nan 0.000 0.545 293 L N 1.570 122.830 121.223 0.061 0.000 2.046 293 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 293 L C 2.832 179.840 176.870 0.230 0.000 1.077 293 L CA 2.249 57.174 54.840 0.141 0.000 0.747 293 L CB -0.967 41.185 42.059 0.156 0.000 0.896 293 L HN 0.176 nan 8.230 nan 0.000 0.432 294 G N -0.957 107.949 108.800 0.176 0.000 2.418 294 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 294 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 294 G C 1.679 176.675 174.900 0.161 0.000 1.158 294 G CA 0.971 46.182 45.100 0.184 0.000 0.771 294 G HN 0.356 nan 8.290 nan 0.000 0.545 295 K N 1.226 121.705 120.400 0.132 0.000 2.057 295 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 295 K C 2.631 179.329 176.600 0.164 0.000 1.050 295 K CA 1.541 57.900 56.287 0.120 0.000 0.935 295 K CB -0.686 31.869 32.500 0.092 0.000 0.715 295 K HN 0.167 nan 8.250 nan 0.000 0.439 296 A N 0.489 123.441 122.820 0.220 0.000 1.933 296 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 296 A C 2.362 180.178 177.584 0.388 0.000 1.175 296 A CA 1.958 54.193 52.037 0.331 0.000 0.628 296 A CB -0.993 18.221 19.000 0.357 0.000 0.814 296 A HN 0.426 nan 8.150 nan 0.000 0.444 297 A N 0.036 123.062 122.820 0.344 0.000 1.898 297 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 297 A C 1.767 179.402 177.584 0.085 0.000 1.181 297 A CA 1.786 53.916 52.037 0.156 0.000 0.620 297 A CB -0.551 18.541 19.000 0.155 0.000 0.819 297 A HN 0.447 nan 8.150 nan 0.000 0.442 298 D N 0.180 120.643 120.400 0.105 0.000 2.123 298 D HA -0.129 4.510 4.640 -0.000 0.000 0.196 298 D C 1.934 178.274 176.300 0.066 0.000 0.992 298 D CA 1.042 55.083 54.000 0.068 0.000 0.833 298 D CB -0.345 40.495 40.800 0.067 0.000 0.954 298 D HN 0.461 nan 8.370 nan 0.000 0.455 299 L N 0.288 121.579 121.223 0.113 0.000 2.046 299 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 299 L C 2.567 179.536 176.870 0.164 0.000 1.077 299 L CA 0.617 55.543 54.840 0.144 0.000 0.747 299 L CB -0.372 41.807 42.059 0.201 0.000 0.896 299 L HN -0.053 nan 8.230 nan 0.000 0.432 300 V N -1.007 119.007 119.914 0.167 0.000 2.295 300 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 300 V C 2.586 178.675 176.094 -0.009 0.000 1.049 300 V CA 2.003 64.376 62.300 0.121 0.000 1.024 300 V CB -0.392 31.405 31.823 -0.042 0.000 0.648 300 V HN 0.368 nan 8.190 nan 0.000 0.447 301 S N -0.336 115.348 115.700 -0.026 0.000 2.370 301 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 301 S C 1.925 176.487 174.600 -0.063 0.000 1.033 301 S CA 1.901 60.073 58.200 -0.047 0.000 1.011 301 S CB -0.269 62.913 63.200 -0.030 0.000 0.852 301 S HN 0.731 nan 8.310 nan 0.000 0.457 302 E N 0.745 120.909 120.200 -0.060 0.000 2.112 302 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 302 E C 0.724 177.222 176.600 -0.170 0.000 0.979 302 E CA 0.908 57.256 56.400 -0.087 0.000 0.814 302 E CB -0.046 29.621 29.700 -0.055 0.000 0.762 302 E HN 0.564 nan 8.360 nan 0.000 0.460 303 N N -0.958 117.572 118.700 -0.284 0.000 2.241 303 N HA 0.090 4.830 4.740 -0.000 0.000 0.238 303 N C 0.577 175.613 175.510 -0.790 0.000 1.244 303 N CA -0.209 52.490 53.050 -0.585 0.000 0.880 303 N CB 0.511 38.479 38.487 -0.864 0.000 1.179 303 N HN 0.010 nan 8.380 nan 0.000 0.513 304 C N 1.313 120.393 119.300 -0.367 0.000 2.401 304 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 304 C C 2.409 177.319 174.990 -0.132 0.000 1.233 304 C CA 1.420 60.345 59.018 -0.155 0.000 1.753 304 C CB -0.519 27.195 27.740 -0.043 0.000 2.029 304 C HN 0.507 nan 8.230 nan 0.000 0.478 305 E N -0.698 119.415 120.200 -0.146 0.000 2.118 305 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 305 E C 2.205 178.753 176.600 -0.086 0.000 0.992 305 E CA 1.891 58.238 56.400 -0.089 0.000 0.804 305 E CB -0.166 29.485 29.700 -0.083 0.000 0.741 305 E HN 0.671 nan 8.360 nan 0.000 0.458 306 T N 0.261 114.703 114.554 -0.186 0.000 2.737 306 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 306 T C 1.454 176.157 174.700 0.006 0.000 1.038 306 T CA 1.095 63.113 62.100 -0.137 0.000 1.144 306 T CB -0.323 68.397 68.868 -0.248 0.000 0.866 306 T HN 0.178 nan 8.240 nan 0.000 0.434 307 Y N 1.648 121.943 120.300 -0.008 0.000 2.128 307 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 307 Y C 2.565 178.493 175.900 0.048 0.000 1.154 307 Y CA 0.525 58.630 58.100 0.009 0.000 1.149 307 Y CB -0.992 37.455 38.460 -0.022 0.000 0.976 307 Y HN 0.353 nan 8.280 nan 0.000 0.505 308 E N 0.133 120.445 120.200 0.186 0.000 2.038 308 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 308 E C 2.397 179.050 176.600 0.088 0.000 1.000 308 E CA 1.308 57.776 56.400 0.113 0.000 0.803 308 E CB -0.243 29.497 29.700 0.067 0.000 0.750 308 E HN 0.353 nan 8.360 nan 0.000 0.448 309 A N 0.334 123.199 122.820 0.075 0.000 1.908 309 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 309 A C 2.007 179.639 177.584 0.080 0.000 1.181 309 A CA 2.036 54.109 52.037 0.060 0.000 0.627 309 A CB -0.972 18.054 19.000 0.043 0.000 0.818 309 A HN 0.551 nan 8.150 nan 0.000 0.445 310 H N -0.533 118.559 119.070 0.036 0.000 2.326 310 H HA -0.018 4.537 4.556 -0.000 0.000 0.301 310 H C 1.957 177.309 175.328 0.040 0.000 1.081 310 H CA 2.218 58.288 56.048 0.036 0.000 1.334 310 H CB -0.287 29.503 29.762 0.047 0.000 1.385 310 H HN 0.434 nan 8.280 nan 0.000 0.504 311 M N -0.368 119.232 119.600 -0.000 0.000 2.108 311 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 311 M C 2.570 178.838 176.300 -0.053 0.000 1.066 311 M CA 1.877 57.148 55.300 -0.048 0.000 1.107 311 M CB -0.193 32.433 32.600 0.043 0.000 1.356 311 M HN 0.229 nan 8.290 nan 0.000 0.406 312 R N 0.564 121.056 120.500 -0.013 0.000 2.081 312 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 312 R C 1.606 177.896 176.300 -0.017 0.000 1.131 312 R CA 1.773 57.873 56.100 0.000 0.000 0.960 312 R CB -0.128 30.182 30.300 0.017 0.000 0.856 312 R HN 0.314 nan 8.270 nan 0.000 0.436 313 D N 0.507 120.876 120.400 -0.051 0.000 2.084 313 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 313 D C 1.946 178.223 176.300 -0.038 0.000 0.990 313 D CA 1.193 55.165 54.000 -0.048 0.000 0.826 313 D CB -0.120 40.634 40.800 -0.076 0.000 0.971 313 D HN 0.197 nan 8.370 nan 0.000 0.453 314 I N 0.967 121.454 120.570 -0.138 0.000 2.179 314 I HA -0.198 3.971 4.170 -0.000 0.000 0.242 314 I C 2.434 178.580 176.117 0.048 0.000 1.088 314 I CA 0.898 62.163 61.300 -0.058 0.000 1.357 314 I CB -1.047 36.849 38.000 -0.173 0.000 1.051 314 I HN 0.032 nan 8.210 nan 0.000 0.409 315 R N 1.240 121.747 120.500 0.013 0.000 2.096 315 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 315 R C 1.631 177.952 176.300 0.034 0.000 1.127 315 R CA 1.649 57.768 56.100 0.032 0.000 0.968 315 R CB -0.368 29.952 30.300 0.032 0.000 0.861 315 R HN 0.328 nan 8.270 nan 0.000 0.440 316 D N -0.680 119.746 120.400 0.043 0.000 2.144 316 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 316 D C 1.609 177.946 176.300 0.062 0.000 0.978 316 D CA 0.864 54.890 54.000 0.042 0.000 0.833 316 D CB -0.394 40.432 40.800 0.043 0.000 0.961 316 D HN 0.243 nan 8.370 nan 0.000 0.470 317 Y N 1.339 121.621 120.300 -0.031 0.000 2.200 317 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 317 Y C 2.071 177.952 175.900 -0.032 0.000 1.137 317 Y CA 0.842 58.925 58.100 -0.029 0.000 1.163 317 Y CB -0.496 37.946 38.460 -0.030 0.000 0.988 317 Y HN -0.064 nan 8.280 nan 0.000 0.518 318 L N 0.885 122.067 121.223 -0.070 0.000 2.012 318 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 318 L C 2.053 178.806 176.870 -0.195 0.000 1.073 318 L CA 2.247 56.995 54.840 -0.153 0.000 0.748 318 L CB -0.876 41.160 42.059 -0.040 0.000 0.891 318 L HN 0.332 nan 8.230 nan 0.000 0.431 319 E N -0.818 119.307 120.200 -0.125 0.000 2.106 319 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 319 E C 2.042 178.560 176.600 -0.136 0.000 0.984 319 E CA 1.055 57.383 56.400 -0.119 0.000 0.806 319 E CB -0.141 29.525 29.700 -0.057 0.000 0.750 319 E HN 0.563 nan 8.360 nan 0.000 0.458 320 E N 0.798 120.910 120.200 -0.146 0.000 2.058 320 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 320 E C 2.120 178.597 176.600 -0.205 0.000 0.997 320 E CA 0.913 57.224 56.400 -0.148 0.000 0.801 320 E CB -0.059 29.563 29.700 -0.129 0.000 0.746 320 E HN 0.156 nan 8.360 nan 0.000 0.450 321 R N 0.447 120.743 120.500 -0.340 0.000 2.092 321 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 321 R C 2.630 178.811 176.300 -0.198 0.000 1.119 321 R CA 0.505 56.411 56.100 -0.323 0.000 0.970 321 R CB -0.871 29.145 30.300 -0.475 0.000 0.864 321 R HN 0.247 nan 8.270 nan 0.000 0.440 322 L N 0.799 121.918 121.223 -0.173 0.000 2.046 322 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 322 L C 2.272 179.149 176.870 0.013 0.000 1.077 322 L CA 1.484 56.282 54.840 -0.070 0.000 0.747 322 L CB -0.382 41.534 42.059 -0.239 0.000 0.896 322 L HN 0.218 nan 8.230 nan 0.000 0.432 323 E N -0.086 120.082 120.200 -0.054 0.000 2.150 323 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 323 E C 2.270 178.842 176.600 -0.046 0.000 0.985 323 E CA 0.977 57.359 56.400 -0.031 0.000 0.814 323 E CB -0.121 29.549 29.700 -0.050 0.000 0.752 323 E HN 0.500 nan 8.360 nan 0.000 0.466 324 A N 1.375 124.143 122.820 -0.087 0.000 1.898 324 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 324 A C 2.094 179.593 177.584 -0.141 0.000 1.181 324 A CA 1.708 53.683 52.037 -0.103 0.000 0.620 324 A CB -0.292 18.638 19.000 -0.117 0.000 0.819 324 A HN 0.154 nan 8.150 nan 0.000 0.442 325 E N -1.013 119.062 120.200 -0.209 0.000 2.076 325 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 325 E C 1.160 177.443 176.600 -0.528 0.000 0.979 325 E CA 1.254 57.408 56.400 -0.411 0.000 0.807 325 E CB -0.316 29.027 29.700 -0.595 0.000 0.761 325 E HN 0.543 nan 8.360 nan 0.000 0.454 326 F N -0.261 119.643 119.950 -0.077 0.000 2.721 326 F HA 0.397 4.924 4.527 -0.000 0.000 0.301 326 F C 1.642 177.406 175.800 -0.060 0.000 1.096 326 F CA 0.407 58.372 58.000 -0.058 0.000 1.308 326 F CB 0.151 39.121 39.000 -0.050 0.000 1.086 326 F HN 0.229 nan 8.300 nan 0.000 0.587 327 G N 1.274 110.106 108.800 0.053 0.000 2.634 327 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.309 327 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.309 327 G C 1.171 176.071 174.900 0.001 0.000 1.265 327 G CA 0.609 45.715 45.100 0.009 0.000 0.998 327 G HN 0.337 nan 8.290 nan 0.000 0.551 328 K N 0.874 121.264 120.400 -0.018 0.000 2.525 328 K HA 0.097 4.416 4.320 -0.000 0.000 0.192 328 K C 2.476 179.023 176.600 -0.088 0.000 1.029 328 K CA 0.509 56.762 56.287 -0.057 0.000 1.029 328 K CB 0.014 32.487 32.500 -0.044 0.000 0.814 328 K HN 0.364 nan 8.250 nan 0.000 0.503 329 R N 0.384 120.869 120.500 -0.025 0.000 2.200 329 R HA 0.108 4.447 4.340 -0.000 0.000 0.208 329 R C 0.917 177.165 176.300 -0.087 0.000 1.033 329 R CA 0.226 56.314 56.100 -0.020 0.000 1.000 329 R CB 0.027 30.375 30.300 0.081 0.000 0.906 329 R HN 0.125 nan 8.270 nan 0.000 0.462 330 I N 1.029 121.551 120.570 -0.080 0.000 2.472 330 I HA 0.064 4.233 4.170 -0.000 0.000 0.290 330 I C -0.708 175.284 176.117 -0.209 0.000 1.016 330 I CA -0.391 60.866 61.300 -0.071 0.000 1.348 330 I CB 0.725 38.728 38.000 0.006 0.000 1.417 330 I HN 0.033 nan 8.210 nan 0.000 0.521 331 H N 6.570 125.665 119.070 0.043 0.000 2.589 331 H HA 0.464 5.020 4.556 -0.000 0.000 0.335 331 H C -1.012 174.340 175.328 0.041 0.000 1.019 331 H CA -0.520 55.536 56.048 0.014 0.000 1.213 331 H CB 1.435 31.190 29.762 -0.011 0.000 1.472 331 H HN 0.407 nan 8.280 nan 0.000 0.508 332 L N 3.228 124.510 121.223 0.099 0.000 2.255 332 L HA 0.229 4.569 4.340 -0.000 0.000 0.289 332 L C 0.457 177.321 176.870 -0.011 0.000 1.046 332 L CA -0.498 54.383 54.840 0.068 0.000 0.816 332 L CB 0.717 42.785 42.059 0.015 0.000 1.197 332 L HN 0.725 nan 8.230 nan 0.000 0.427 333 N N 0.554 119.261 118.700 0.012 0.000 2.398 333 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 333 N C 0.638 176.105 175.510 -0.071 0.000 1.122 333 N CA 0.246 53.251 53.050 -0.076 0.000 0.866 333 N CB 0.625 39.115 38.487 0.005 0.000 0.970 333 N HN 0.424 nan 8.380 nan 0.000 0.462 334 S N 0.352 116.053 115.700 0.001 0.000 2.601 334 S HA 0.247 4.716 4.470 -0.000 0.000 0.244 334 S C 0.474 175.121 174.600 0.078 0.000 1.001 334 S CA -0.340 57.933 58.200 0.121 0.000 0.984 334 S CB 0.561 63.843 63.200 0.136 0.000 0.842 334 S HN 0.102 nan 8.310 nan 0.000 0.474 335 R N 1.329 121.762 120.500 -0.110 0.000 3.463 335 R HA 0.334 4.674 4.340 -0.000 0.000 0.303 335 R C -1.186 175.036 176.300 -0.130 0.000 1.370 335 R CA -0.266 55.793 56.100 -0.068 0.000 1.524 335 R CB -0.582 29.678 30.300 -0.067 0.000 1.389 335 R HN 0.242 nan 8.270 nan 0.000 0.640 336 F N 2.632 122.603 119.950 0.034 0.000 2.399 336 F HA 0.289 4.816 4.527 -0.000 0.000 0.342 336 F C -1.121 174.694 175.800 0.026 0.000 1.106 336 F CA -2.030 55.988 58.000 0.030 0.000 1.196 336 F CB 0.413 39.431 39.000 0.029 0.000 1.163 336 F HN 0.103 nan 8.300 nan 0.000 0.547 337 P HA 0.173 nan 4.420 nan 0.000 0.276 337 P C 0.495 177.859 177.300 0.107 0.000 1.230 337 P CA 0.207 63.376 63.100 0.116 0.000 0.776 337 P CB 1.222 32.973 31.700 0.086 0.000 0.888 338 G N 1.649 110.495 108.800 0.076 0.000 2.189 338 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.267 338 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.267 338 G C 0.058 174.991 174.900 0.054 0.000 0.975 338 G CA 0.335 45.469 45.100 0.057 0.000 0.644 338 G HN 0.781 nan 8.290 nan 0.000 0.537 339 V N -3.330 116.628 119.914 0.072 0.000 2.919 339 V HA 0.895 5.015 4.120 -0.000 0.000 0.316 339 V C 0.114 176.244 176.094 0.060 0.000 1.077 339 V CA -1.419 60.914 62.300 0.055 0.000 0.977 339 V CB 1.922 33.771 31.823 0.044 0.000 1.039 339 V HN 0.270 nan 8.190 nan 0.000 0.441 340 E N 1.474 121.699 120.200 0.042 0.000 2.314 340 E HA 0.702 5.051 4.350 -0.000 0.000 0.262 340 E C -0.518 176.114 176.600 0.053 0.000 1.093 340 E CA -0.788 55.638 56.400 0.043 0.000 0.908 340 E CB 1.418 31.135 29.700 0.028 0.000 1.091 340 E HN 0.825 nan 8.360 nan 0.000 0.425 341 R N 0.324 120.859 120.500 0.058 0.000 2.739 341 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 341 R C -0.972 175.363 176.300 0.058 0.000 1.010 341 R CA -0.914 55.227 56.100 0.068 0.000 0.897 341 R CB 0.486 30.845 30.300 0.099 0.000 1.236 341 R HN 0.313 nan 8.270 nan 0.000 0.466 342 L N 1.951 123.211 121.223 0.061 0.000 2.516 342 L HA 0.085 4.425 4.340 -0.000 0.000 0.288 342 L C -1.110 175.796 176.870 0.060 0.000 1.246 342 L CA -1.204 53.671 54.840 0.058 0.000 0.844 342 L CB 0.501 42.599 42.059 0.065 0.000 1.106 342 L HN 0.647 nan 8.230 nan 0.000 0.509 343 P HA -0.076 nan 4.420 nan 0.000 0.231 343 P C 0.393 177.723 177.300 0.050 0.000 1.168 343 P CA 0.903 64.033 63.100 0.050 0.000 0.779 343 P CB 0.124 31.853 31.700 0.050 0.000 0.844 344 N N -0.778 117.958 118.700 0.061 0.000 2.254 344 N HA 0.020 4.760 4.740 -0.000 0.000 0.190 344 N C -0.170 175.388 175.510 0.081 0.000 1.107 344 N CA 0.226 53.316 53.050 0.065 0.000 0.869 344 N CB -0.584 37.947 38.487 0.073 0.000 0.983 344 N HN -0.142 nan 8.380 nan 0.000 0.487 345 T N 0.944 115.547 114.554 0.082 0.000 2.799 345 T HA 0.351 4.701 4.350 -0.000 0.000 0.286 345 T C -0.786 173.972 174.700 0.096 0.000 0.973 345 T CA -0.483 61.672 62.100 0.092 0.000 1.035 345 T CB 1.435 70.359 68.868 0.093 0.000 0.932 345 T HN 0.289 nan 8.240 nan 0.000 0.469 346 C N 5.973 125.341 119.300 0.113 0.000 2.654 346 C HA 0.469 4.929 4.460 -0.000 0.000 0.315 346 C C -0.294 174.818 174.990 0.203 0.000 1.054 346 C CA -1.079 58.019 59.018 0.133 0.000 1.419 346 C CB -0.913 26.888 27.740 0.102 0.000 1.889 346 C HN 0.881 nan 8.230 nan 0.000 0.447 347 N N 4.409 123.211 118.700 0.171 0.000 2.455 347 N HA 0.656 5.396 4.740 -0.000 0.000 0.280 347 N C -0.791 174.835 175.510 0.195 0.000 1.055 347 N CA 0.098 53.231 53.050 0.140 0.000 0.961 347 N CB 1.056 39.598 38.487 0.091 0.000 1.121 347 N HN 0.728 nan 8.380 nan 0.000 0.476 348 F N -0.076 119.868 119.950 -0.009 0.000 2.685 348 F HA 0.693 5.220 4.527 -0.000 0.000 0.315 348 F C -1.180 174.599 175.800 -0.034 0.000 1.126 348 F CA -0.814 57.173 58.000 -0.021 0.000 0.950 348 F CB 1.153 40.130 39.000 -0.039 0.000 1.360 348 F HN 0.139 nan 8.300 nan 0.000 0.469 349 S N 1.334 117.041 115.700 0.011 0.000 2.540 349 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 349 S C -1.217 173.450 174.600 0.111 0.000 1.123 349 S CA -0.653 57.491 58.200 -0.094 0.000 0.907 349 S CB 1.796 64.957 63.200 -0.065 0.000 1.081 349 S HN 0.622 nan 8.310 nan 0.000 0.476 350 I N 2.945 123.512 120.570 -0.005 0.000 2.362 350 I HA 0.274 4.443 4.170 -0.000 0.000 0.289 350 I C 0.445 176.571 176.117 0.014 0.000 0.994 350 I CA -0.758 60.524 61.300 -0.030 0.000 1.158 350 I CB 1.674 39.536 38.000 -0.229 0.000 1.315 350 I HN 0.684 nan 8.210 nan 0.000 0.451 351 Q N 5.329 125.181 119.800 0.088 0.000 2.432 351 Q HA 0.540 4.879 4.340 -0.000 0.000 0.264 351 Q C 0.015 176.034 176.000 0.031 0.000 1.035 351 Q CA -0.419 55.437 55.803 0.089 0.000 0.908 351 Q CB 0.865 29.687 28.738 0.141 0.000 1.280 351 Q HN 0.875 nan 8.270 nan 0.000 0.455 352 G N 0.470 109.280 108.800 0.016 0.000 2.462 352 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.424 352 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.424 352 G C 0.159 175.049 174.900 -0.015 0.000 1.573 352 G CA -0.242 44.860 45.100 0.003 0.000 0.913 352 G HN 0.866 nan 8.290 nan 0.000 0.672 353 S N 0.451 116.144 115.700 -0.012 0.000 2.419 353 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 353 S C 1.553 176.132 174.600 -0.034 0.000 1.019 353 S CA 1.842 60.030 58.200 -0.019 0.000 0.982 353 S CB 0.014 63.207 63.200 -0.010 0.000 0.789 353 S HN 0.607 nan 8.310 nan 0.000 0.490 354 Q N 0.580 120.358 119.800 -0.038 0.000 2.360 354 Q HA 0.361 4.701 4.340 -0.000 0.000 0.202 354 Q C 0.527 176.473 176.000 -0.091 0.000 0.915 354 Q CA 0.203 55.972 55.803 -0.057 0.000 0.943 354 Q CB -0.078 28.637 28.738 -0.039 0.000 1.064 354 Q HN 0.601 nan 8.270 nan 0.000 0.511 355 L N 1.646 122.816 121.223 -0.088 0.000 3.084 355 L HA 0.263 4.603 4.340 -0.000 0.000 0.238 355 L C 0.181 176.957 176.870 -0.157 0.000 1.327 355 L CA -0.331 54.440 54.840 -0.117 0.000 1.094 355 L CB 0.111 42.118 42.059 -0.088 0.000 1.477 355 L HN -0.160 nan 8.230 nan 0.000 0.514 356 R N 0.390 120.766 120.500 -0.206 0.000 2.537 356 R HA 0.078 4.418 4.340 -0.000 0.000 0.280 356 R C 1.417 177.549 176.300 -0.280 0.000 1.058 356 R CA 0.472 56.437 56.100 -0.225 0.000 1.057 356 R CB 0.828 30.947 30.300 -0.302 0.000 0.973 356 R HN 0.378 nan 8.270 nan 0.000 0.438 357 G N 2.892 111.593 108.800 -0.164 0.000 2.599 357 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 357 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 357 G C 1.242 176.073 174.900 -0.116 0.000 1.193 357 G CA 1.566 46.580 45.100 -0.144 0.000 0.778 357 G HN 0.863 nan 8.290 nan 0.000 0.589 358 Y N -0.593 119.670 120.300 -0.062 0.000 2.333 358 Y HA 0.181 4.730 4.550 -0.000 0.000 0.290 358 Y C 2.718 178.598 175.900 -0.034 0.000 1.144 358 Y CA 1.235 59.309 58.100 -0.044 0.000 1.228 358 Y CB -0.360 38.080 38.460 -0.035 0.000 0.985 358 Y HN 0.185 nan 8.280 nan 0.000 0.542 359 M N 0.066 119.169 119.600 -0.828 0.000 2.123 359 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 359 M C 2.111 178.273 176.300 -0.229 0.000 1.069 359 M CA 1.437 56.415 55.300 -0.538 0.000 1.133 359 M CB -0.366 31.890 32.600 -0.573 0.000 1.356 359 M HN 0.253 nan 8.290 nan 0.000 0.415 360 V N 0.950 120.742 119.914 -0.203 0.000 2.255 360 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 360 V C 2.282 178.346 176.094 -0.049 0.000 1.051 360 V CA 1.748 63.987 62.300 -0.103 0.000 1.018 360 V CB -0.679 31.081 31.823 -0.104 0.000 0.641 360 V HN 0.469 nan 8.190 nan 0.000 0.445 361 L N 0.019 121.215 121.223 -0.046 0.000 2.131 361 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 361 L C 2.647 179.524 176.870 0.012 0.000 1.092 361 L CA 1.359 56.198 54.840 -0.002 0.000 0.759 361 L CB -0.768 41.296 42.059 0.008 0.000 0.903 361 L HN 0.385 nan 8.230 nan 0.000 0.435 362 A N -0.845 121.978 122.820 0.005 0.000 2.015 362 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 362 A C 2.183 179.775 177.584 0.012 0.000 1.163 362 A CA 1.128 53.178 52.037 0.022 0.000 0.646 362 A CB -0.182 18.838 19.000 0.033 0.000 0.806 362 A HN 0.362 nan 8.150 nan 0.000 0.448 363 Q N -0.821 118.979 119.800 0.001 0.000 2.354 363 Q HA 0.064 4.403 4.340 -0.000 0.000 0.203 363 Q C 0.615 176.628 176.000 0.023 0.000 0.933 363 Q CA 0.190 55.999 55.803 0.009 0.000 0.901 363 Q CB -0.747 27.993 28.738 0.003 0.000 1.007 363 Q HN 0.624 nan 8.270 nan 0.000 0.495 364 C N 1.937 121.253 119.300 0.028 0.000 2.653 364 C HA 0.063 4.523 4.460 -0.000 0.000 0.421 364 C C 1.637 176.648 174.990 0.036 0.000 1.334 364 C CA -0.092 58.950 59.018 0.039 0.000 1.885 364 C CB 0.074 27.842 27.740 0.046 0.000 2.645 364 C HN 0.469 nan 8.230 nan 0.000 0.601 365 Q N 0.545 120.368 119.800 0.038 0.000 2.246 365 Q HA 0.067 4.407 4.340 -0.000 0.000 0.222 365 Q C 1.277 177.301 176.000 0.040 0.000 0.851 365 Q CA 0.453 56.277 55.803 0.035 0.000 0.945 365 Q CB 0.481 29.238 28.738 0.031 0.000 1.122 365 Q HN 0.853 nan 8.270 nan 0.000 0.508 366 T N -0.049 114.533 114.554 0.046 0.000 3.125 366 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 366 T C 0.003 174.738 174.700 0.059 0.000 0.981 366 T CA -0.339 61.793 62.100 0.053 0.000 1.069 366 T CB 0.257 69.157 68.868 0.054 0.000 1.091 366 T HN 0.024 nan 8.240 nan 0.000 0.460 367 L N 3.094 124.352 121.223 0.058 0.000 2.490 367 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 367 L C -1.004 175.889 176.870 0.038 0.000 1.201 367 L CA 0.345 55.218 54.840 0.054 0.000 0.869 367 L CB -0.057 42.040 42.059 0.063 0.000 1.123 367 L HN 0.193 nan 8.230 nan 0.000 0.484 368 L N 6.687 127.919 121.223 0.015 0.000 2.353 368 L HA 0.763 5.103 4.340 -0.000 0.000 0.270 368 L C -0.141 176.646 176.870 -0.138 0.000 1.003 368 L CA -0.178 54.653 54.840 -0.016 0.000 0.862 368 L CB 0.881 42.984 42.059 0.072 0.000 1.221 368 L HN 0.907 nan 8.230 nan 0.000 0.430 369 A N 2.376 125.141 122.820 -0.092 0.000 2.701 369 A HA 0.979 5.299 4.320 -0.000 0.000 0.290 369 A C -0.700 176.840 177.584 -0.072 0.000 1.267 369 A CA -0.153 51.815 52.037 -0.115 0.000 0.709 369 A CB 1.987 20.962 19.000 -0.042 0.000 1.352 369 A HN 0.537 nan 8.150 nan 0.000 0.519 370 S N -2.073 113.593 115.700 -0.057 0.000 2.671 370 S HA 0.543 5.013 4.470 -0.000 0.000 0.277 370 S C 0.075 174.656 174.600 -0.032 0.000 1.165 370 S CA 0.163 58.343 58.200 -0.033 0.000 0.822 370 S CB 0.906 64.085 63.200 -0.034 0.000 1.150 370 S HN 2.050 nan 8.310 nan 0.000 0.479 371 V N -2.006 117.900 119.914 -0.013 0.000 3.578 371 V HA 0.737 4.857 4.120 -0.000 0.000 0.290 371 V C 0.771 176.864 176.094 -0.002 0.000 1.376 371 V CA 0.831 63.119 62.300 -0.019 0.000 1.083 371 V CB -0.527 31.306 31.823 0.016 0.000 0.911 371 V HN 1.563 nan 8.190 nan 0.000 0.433 372 G N -0.636 108.167 108.800 0.004 0.000 2.325 372 G HA2 0.544 4.503 3.960 -0.000 0.000 0.295 372 G HA3 0.544 4.503 3.960 -0.000 0.000 0.295 372 G C -0.529 174.361 174.900 -0.017 0.000 1.274 372 G CA -0.344 44.767 45.100 0.018 0.000 0.857 372 G HN 0.980 nan 8.290 nan 0.000 0.499 373 A N 0.128 122.911 122.820 -0.062 0.000 2.567 373 A HA 0.491 4.811 4.320 -0.000 0.000 0.240 373 A C 1.741 179.209 177.584 -0.194 0.000 1.053 373 A CA 1.134 53.073 52.037 -0.164 0.000 0.755 373 A CB -0.019 18.769 19.000 -0.353 0.000 0.978 373 A HN 1.534 nan 8.150 nan 0.000 0.507 374 S N 1.605 117.245 115.700 -0.099 0.000 2.380 374 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 374 S C 1.815 176.359 174.600 -0.094 0.000 1.043 374 S CA 1.868 60.033 58.200 -0.058 0.000 1.038 374 S CB -0.921 62.275 63.200 -0.007 0.000 0.872 374 S HN 0.903 nan 8.310 nan 0.000 0.456 375 C N 0.956 120.146 119.300 -0.184 0.000 2.395 375 C HA -0.148 4.312 4.460 -0.000 0.000 0.287 375 C C 1.543 176.499 174.990 -0.057 0.000 1.281 375 C CA 0.616 59.522 59.018 -0.187 0.000 1.818 375 C CB -1.884 25.662 27.740 -0.323 0.000 1.990 375 C HN 0.675 nan 8.230 nan 0.000 0.516 376 H N -0.297 118.772 119.070 -0.003 0.000 2.512 376 H HA 0.110 4.666 4.556 -0.000 0.000 0.276 376 H C 1.817 177.161 175.328 0.026 0.000 1.126 376 H CA 0.373 56.428 56.048 0.011 0.000 1.060 376 H CB 0.188 29.945 29.762 -0.009 0.000 1.646 376 H HN 0.540 nan 8.280 nan 0.000 0.571 377 S N 0.377 116.127 115.700 0.083 0.000 2.474 377 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 377 S C 1.570 176.163 174.600 -0.011 0.000 0.997 377 S CA 1.091 59.307 58.200 0.028 0.000 0.949 377 S CB -0.060 63.141 63.200 0.002 0.000 0.766 377 S HN 0.508 nan 8.310 nan 0.000 0.517 378 D N 0.570 120.984 120.400 0.024 0.000 2.371 378 D HA -0.085 4.554 4.640 -0.000 0.000 0.221 378 D C -0.022 176.024 176.300 -0.424 0.000 0.986 378 D CA 0.703 54.638 54.000 -0.110 0.000 0.899 378 D CB -0.592 40.215 40.800 0.013 0.000 0.902 378 D HN 0.640 nan 8.370 nan 0.000 0.530 379 H N -0.474 118.556 119.070 -0.066 0.000 2.823 379 H HA 0.264 4.819 4.556 -0.000 0.000 0.222 379 H C 0.030 175.292 175.328 -0.109 0.000 1.414 379 H CA -0.438 55.549 56.048 -0.101 0.000 1.289 379 H CB 0.345 30.059 29.762 -0.080 0.000 1.970 379 H HN 0.010 nan 8.280 nan 0.000 0.517 380 E N 0.633 120.763 120.200 -0.117 0.000 2.472 380 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 380 E C 1.064 177.596 176.600 -0.113 0.000 1.046 380 E CA 1.000 57.346 56.400 -0.089 0.000 0.871 380 E CB 0.241 29.884 29.700 -0.095 0.000 0.806 380 E HN 0.599 nan 8.360 nan 0.000 0.533 381 D N 0.420 120.665 120.400 -0.258 0.000 2.340 381 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 381 D C 0.239 176.547 176.300 0.013 0.000 1.039 381 D CA 0.098 54.013 54.000 -0.142 0.000 0.866 381 D CB 0.091 40.733 40.800 -0.263 0.000 0.913 381 D HN -0.090 nan 8.370 nan 0.000 0.523 382 R N 1.209 121.717 120.500 0.014 0.000 2.255 382 R HA 0.438 4.777 4.340 -0.000 0.000 0.326 382 R C -2.440 173.869 176.300 0.015 0.000 0.986 382 R CA -1.657 54.451 56.100 0.013 0.000 0.847 382 R CB 1.029 31.327 30.300 -0.004 0.000 1.111 382 R HN -0.026 nan 8.270 nan 0.000 0.452 383 P HA -0.088 nan 4.420 nan 0.000 0.264 383 P C -0.458 176.841 177.300 -0.002 0.000 1.183 383 P CA 0.160 63.263 63.100 0.004 0.000 0.763 383 P CB 0.685 32.382 31.700 -0.006 0.000 0.807 384 S N 4.671 120.376 115.700 0.009 0.000 2.546 384 S HA 0.035 4.505 4.470 -0.000 0.000 0.290 384 S C -1.342 173.260 174.600 0.002 0.000 1.262 384 S CA -0.819 57.391 58.200 0.018 0.000 1.083 384 S CB -0.194 63.028 63.200 0.036 0.000 0.859 384 S HN 0.251 nan 8.310 nan 0.000 0.495 385 P HA -0.079 nan 4.420 nan 0.000 0.218 385 P C 1.457 178.753 177.300 -0.006 0.000 1.149 385 P CA 0.561 63.641 63.100 -0.034 0.000 0.817 385 P CB 0.085 31.739 31.700 -0.078 0.000 0.785 386 V N -0.475 119.450 119.914 0.019 0.000 2.307 386 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 386 V C 2.418 178.538 176.094 0.042 0.000 1.045 386 V CA 1.612 63.932 62.300 0.033 0.000 1.024 386 V CB -1.199 30.656 31.823 0.054 0.000 0.651 386 V HN 0.068 nan 8.190 nan 0.000 0.449 387 L N -0.703 120.550 121.223 0.051 0.000 2.017 387 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 387 L C 2.468 179.373 176.870 0.058 0.000 1.073 387 L CA 1.586 56.469 54.840 0.071 0.000 0.745 387 L CB -0.668 41.420 42.059 0.049 0.000 0.894 387 L HN 0.306 nan 8.230 nan 0.000 0.432 388 L N -0.702 120.538 121.223 0.027 0.000 2.042 388 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 388 L C 2.709 179.592 176.870 0.023 0.000 1.076 388 L CA 1.284 56.134 54.840 0.016 0.000 0.749 388 L CB -0.572 41.484 42.059 -0.004 0.000 0.893 388 L HN 0.211 nan 8.230 nan 0.000 0.432 389 S N -1.242 114.469 115.700 0.017 0.000 2.419 389 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 389 S C 1.659 176.272 174.600 0.022 0.000 1.016 389 S CA 1.040 59.247 58.200 0.013 0.000 0.974 389 S CB -0.357 62.846 63.200 0.005 0.000 0.786 389 S HN 0.478 nan 8.310 nan 0.000 0.492 390 C N 1.353 120.679 119.300 0.043 0.000 2.578 390 C HA 0.450 4.909 4.460 -0.000 0.000 0.285 390 C C 1.973 177.063 174.990 0.167 0.000 1.297 390 C CA -0.149 58.906 59.018 0.062 0.000 1.690 390 C CB -1.525 26.261 27.740 0.077 0.000 1.773 390 C HN 0.757 nan 8.230 nan 0.000 0.594 391 G N 0.969 109.834 108.800 0.108 0.000 2.179 391 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 391 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 391 G C 0.018 174.969 174.900 0.084 0.000 0.977 391 G CA -0.286 44.876 45.100 0.103 0.000 0.641 391 G HN 0.454 nan 8.290 nan 0.000 0.533 392 I N 2.177 122.799 120.570 0.088 0.000 2.505 392 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 392 I C -1.573 174.536 176.117 -0.014 0.000 1.104 392 I CA -2.288 59.027 61.300 0.025 0.000 1.387 392 I CB 0.042 38.061 38.000 0.031 0.000 1.404 392 I HN -0.086 nan 8.210 nan 0.000 0.528 393 P HA -0.034 nan 4.420 nan 0.000 0.267 393 P C 1.193 178.456 177.300 -0.061 0.000 1.200 393 P CA 0.024 63.093 63.100 -0.051 0.000 0.772 393 P CB 0.940 32.597 31.700 -0.071 0.000 0.855 394 V N 2.930 122.819 119.914 -0.042 0.000 2.380 394 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 394 V C 1.657 177.719 176.094 -0.053 0.000 1.063 394 V CA 2.638 64.914 62.300 -0.039 0.000 1.055 394 V CB -1.013 30.794 31.823 -0.026 0.000 0.657 394 V HN 0.693 nan 8.190 nan 0.000 0.455 395 D N -0.701 119.660 120.400 -0.064 0.000 2.178 395 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 395 D C 2.011 178.244 176.300 -0.112 0.000 0.980 395 D CA 1.700 55.658 54.000 -0.071 0.000 0.842 395 D CB -0.426 40.337 40.800 -0.063 0.000 0.948 395 D HN 0.463 nan 8.370 nan 0.000 0.472 396 V N 1.510 121.323 119.914 -0.170 0.000 2.446 396 V HA -0.050 4.070 4.120 -0.000 0.000 0.244 396 V C 2.938 178.946 176.094 -0.143 0.000 1.039 396 V CA 1.346 63.503 62.300 -0.239 0.000 1.045 396 V CB -0.624 30.967 31.823 -0.387 0.000 0.681 396 V HN 0.313 nan 8.190 nan 0.000 0.459 397 A N 0.279 123.039 122.820 -0.099 0.000 1.940 397 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 397 A C 2.377 179.930 177.584 -0.052 0.000 1.176 397 A CA 2.149 54.149 52.037 -0.060 0.000 0.631 397 A CB -0.610 18.370 19.000 -0.033 0.000 0.814 397 A HN 0.467 nan 8.150 nan 0.000 0.446 398 R N -0.458 120.014 120.500 -0.047 0.000 2.152 398 R HA -0.115 4.224 4.340 -0.000 0.000 0.232 398 R C 0.502 176.774 176.300 -0.046 0.000 1.117 398 R CA 1.573 57.659 56.100 -0.025 0.000 0.981 398 R CB -0.147 30.144 30.300 -0.016 0.000 0.870 398 R HN 0.480 nan 8.270 nan 0.000 0.451 399 N N -0.018 118.630 118.700 -0.087 0.000 2.270 399 N HA 0.123 4.863 4.740 -0.000 0.000 0.198 399 N C -0.725 174.664 175.510 -0.202 0.000 1.117 399 N CA 0.324 53.297 53.050 -0.130 0.000 0.845 399 N CB 1.068 39.486 38.487 -0.115 0.000 0.980 399 N HN 0.176 nan 8.380 nan 0.000 0.486 400 A N 0.414 123.129 122.820 -0.175 0.000 2.477 400 A HA 0.420 4.739 4.320 -0.000 0.000 0.246 400 A C 0.016 177.423 177.584 -0.295 0.000 1.078 400 A CA 0.006 51.899 52.037 -0.240 0.000 0.770 400 A CB 0.424 19.345 19.000 -0.131 0.000 1.011 400 A HN 0.007 nan 8.150 nan 0.000 0.494 401 V N 3.353 122.962 119.914 -0.508 0.000 2.656 401 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 401 V C 0.196 176.121 176.094 -0.282 0.000 1.051 401 V CA -0.703 61.335 62.300 -0.437 0.000 0.893 401 V CB 1.806 33.232 31.823 -0.662 0.000 0.999 401 V HN 0.960 nan 8.190 nan 0.000 0.426 402 R N 4.717 125.158 120.500 -0.099 0.000 2.215 402 R HA 0.622 4.961 4.340 -0.000 0.000 0.336 402 R C -1.470 174.856 176.300 0.043 0.000 0.996 402 R CA -0.499 55.599 56.100 -0.003 0.000 0.847 402 R CB 0.702 31.004 30.300 0.003 0.000 1.127 402 R HN 0.681 nan 8.270 nan 0.000 0.465 403 L N 3.779 125.076 121.223 0.123 0.000 2.295 403 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 403 L C -0.330 176.598 176.870 0.096 0.000 1.035 403 L CA -0.668 54.243 54.840 0.117 0.000 0.806 403 L CB 1.925 44.096 42.059 0.186 0.000 1.214 403 L HN 0.709 nan 8.230 nan 0.000 0.426 404 S N 2.148 117.893 115.700 0.076 0.000 2.779 404 S HA 0.558 5.028 4.470 -0.000 0.000 0.293 404 S C -0.435 174.302 174.600 0.230 0.000 1.150 404 S CA -0.859 57.414 58.200 0.122 0.000 1.057 404 S CB 1.274 64.537 63.200 0.105 0.000 1.021 404 S HN 0.400 nan 8.310 nan 0.000 0.485 405 V N 1.308 121.348 119.914 0.210 0.000 3.295 405 V HA 1.019 5.139 4.120 -0.000 0.000 0.308 405 V C 0.627 176.755 176.094 0.056 0.000 1.068 405 V CA 0.182 62.633 62.300 0.253 0.000 1.062 405 V CB 0.743 32.644 31.823 0.129 0.000 1.162 405 V HN 1.096 nan 8.190 nan 0.000 0.456 406 G N 0.465 109.086 108.800 -0.298 0.000 3.176 406 G HA2 0.458 4.418 3.960 -0.000 0.000 0.272 406 G HA3 0.458 4.418 3.960 -0.000 0.000 0.272 406 G C 0.205 174.968 174.900 -0.228 0.000 1.349 406 G CA -0.758 43.846 45.100 -0.827 0.000 0.953 406 G HN 0.703 nan 8.290 nan 0.000 0.559 407 R N -0.406 119.952 120.500 -0.237 0.000 2.096 407 R HA -0.067 4.272 4.340 -0.000 0.000 0.235 407 R C 2.578 178.840 176.300 -0.062 0.000 1.127 407 R CA 1.884 57.900 56.100 -0.140 0.000 0.968 407 R CB -0.162 29.844 30.300 -0.490 0.000 0.861 407 R HN 0.460 nan 8.270 nan 0.000 0.440 408 S N -0.499 115.202 115.700 0.002 0.000 2.575 408 S HA 0.044 4.514 4.470 -0.000 0.000 0.215 408 S C 0.539 175.255 174.600 0.194 0.000 0.966 408 S CA -0.381 57.862 58.200 0.071 0.000 0.911 408 S CB 0.193 63.461 63.200 0.113 0.000 0.780 408 S HN -0.010 nan 8.310 nan 0.000 0.514 409 T N 3.944 118.658 114.554 0.268 0.000 2.888 409 T HA 0.372 4.721 4.350 -0.000 0.000 0.301 409 T C 0.456 175.320 174.700 0.273 0.000 1.001 409 T CA 0.338 62.598 62.100 0.266 0.000 1.147 409 T CB 0.846 69.851 68.868 0.227 0.000 0.931 409 T HN 0.628 nan 8.240 nan 0.000 0.541 410 T N 0.709 115.376 114.554 0.188 0.000 2.949 410 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 410 T C 1.232 175.992 174.700 0.099 0.000 1.034 410 T CA -1.198 60.987 62.100 0.141 0.000 1.018 410 T CB 1.574 70.506 68.868 0.107 0.000 1.135 410 T HN 0.464 nan 8.240 nan 0.000 0.532 411 R N 0.153 120.666 120.500 0.022 0.000 2.115 411 R HA 0.006 4.345 4.340 -0.000 0.000 0.230 411 R C 2.590 178.962 176.300 0.120 0.000 1.111 411 R CA 1.163 57.252 56.100 -0.018 0.000 0.976 411 R CB -0.775 29.251 30.300 -0.458 0.000 0.870 411 R HN 0.817 nan 8.270 nan 0.000 0.445 412 A N 1.459 124.321 122.820 0.069 0.000 1.877 412 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 412 A C 1.879 179.528 177.584 0.108 0.000 1.186 412 A CA 1.292 53.380 52.037 0.085 0.000 0.620 412 A CB -0.321 18.713 19.000 0.057 0.000 0.822 412 A HN 0.293 nan 8.150 nan 0.000 0.443 413 E N -0.399 119.868 120.200 0.111 0.000 2.153 413 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 413 E C 1.959 178.632 176.600 0.122 0.000 0.988 413 E CA 1.151 57.620 56.400 0.116 0.000 0.811 413 E CB -0.251 29.528 29.700 0.132 0.000 0.746 413 E HN 0.404 nan 8.360 nan 0.000 0.466 414 V N 1.958 121.964 119.914 0.153 0.000 2.295 414 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 414 V C 1.752 177.906 176.094 0.099 0.000 1.049 414 V CA 1.969 64.354 62.300 0.141 0.000 1.024 414 V CB -0.405 31.560 31.823 0.237 0.000 0.648 414 V HN 0.229 nan 8.190 nan 0.000 0.447 415 D N -0.021 120.466 120.400 0.144 0.000 2.149 415 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 415 D C 2.147 178.479 176.300 0.053 0.000 0.990 415 D CA 1.244 55.296 54.000 0.086 0.000 0.839 415 D CB -0.194 40.677 40.800 0.119 0.000 0.948 415 D HN 0.351 nan 8.370 nan 0.000 0.460 416 L N 0.545 121.809 121.223 0.067 0.000 1.994 416 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 416 L C 2.564 179.467 176.870 0.054 0.000 1.071 416 L CA 0.964 55.838 54.840 0.057 0.000 0.745 416 L CB -0.563 41.534 42.059 0.065 0.000 0.892 416 L HN 0.094 nan 8.230 nan 0.000 0.431 417 I N -2.907 117.700 120.570 0.063 0.000 2.493 417 I HA -0.124 4.045 4.170 -0.000 0.000 0.254 417 I C 2.145 178.301 176.117 0.065 0.000 1.160 417 I CA 1.230 62.570 61.300 0.066 0.000 1.445 417 I CB -0.852 37.190 38.000 0.071 0.000 1.086 417 I HN -0.121 nan 8.210 nan 0.000 0.433 418 V N 0.648 120.586 119.914 0.040 0.000 2.548 418 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 418 V C 2.662 178.781 176.094 0.041 0.000 1.055 418 V CA 1.608 63.930 62.300 0.037 0.000 1.065 418 V CB -0.773 31.028 31.823 -0.036 0.000 0.681 418 V HN 0.486 nan 8.190 nan 0.000 0.462 419 Q N -0.559 119.253 119.800 0.020 0.000 2.187 419 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 419 Q C 1.991 178.017 176.000 0.043 0.000 0.957 419 Q CA 1.450 57.258 55.803 0.009 0.000 0.857 419 Q CB -0.419 28.322 28.738 0.005 0.000 0.929 419 Q HN 0.662 nan 8.270 nan 0.000 0.453 420 D N 0.423 120.859 120.400 0.061 0.000 2.144 420 D HA -0.086 4.553 4.640 -0.000 0.000 0.200 420 D C 1.910 178.271 176.300 0.102 0.000 0.978 420 D CA 0.706 54.748 54.000 0.070 0.000 0.833 420 D CB 0.002 40.842 40.800 0.067 0.000 0.961 420 D HN 0.144 nan 8.370 nan 0.000 0.470 421 L N 0.047 121.360 121.223 0.149 0.000 2.056 421 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 421 L C 2.573 179.644 176.870 0.336 0.000 1.078 421 L CA 0.988 55.967 54.840 0.232 0.000 0.749 421 L CB -0.398 41.837 42.059 0.293 0.000 0.901 421 L HN 0.041 nan 8.230 nan 0.000 0.433 422 K N -0.091 120.483 120.400 0.291 0.000 2.009 422 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 422 K C 2.269 178.944 176.600 0.125 0.000 1.049 422 K CA 1.590 57.980 56.287 0.173 0.000 0.929 422 K CB -0.174 32.282 32.500 -0.074 0.000 0.714 422 K HN 0.181 nan 8.250 nan 0.000 0.440 423 Q N 0.783 120.631 119.800 0.081 0.000 2.061 423 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 423 Q C 1.874 177.912 176.000 0.064 0.000 0.984 423 Q CA 2.062 57.898 55.803 0.056 0.000 0.846 423 Q CB -0.325 28.438 28.738 0.042 0.000 0.902 423 Q HN 0.430 nan 8.270 nan 0.000 0.421 424 A N 0.306 123.173 122.820 0.079 0.000 1.877 424 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 424 A C 2.418 180.036 177.584 0.058 0.000 1.186 424 A CA 1.747 53.820 52.037 0.059 0.000 0.620 424 A CB -0.898 18.136 19.000 0.057 0.000 0.822 424 A HN 0.275 nan 8.150 nan 0.000 0.443 425 V N 1.028 121.003 119.914 0.102 0.000 2.332 425 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 425 V C 2.273 178.414 176.094 0.079 0.000 1.055 425 V CA 2.239 64.599 62.300 0.101 0.000 1.038 425 V CB -0.947 31.008 31.823 0.220 0.000 0.651 425 V HN 0.564 nan 8.190 nan 0.000 0.450 426 N N 0.128 118.877 118.700 0.081 0.000 2.244 426 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 426 N C 2.073 177.602 175.510 0.031 0.000 1.016 426 N CA 1.679 54.760 53.050 0.051 0.000 0.866 426 N CB -0.479 38.033 38.487 0.041 0.000 0.980 426 N HN 0.694 nan 8.380 nan 0.000 0.430 427 Q N 1.077 120.894 119.800 0.028 0.000 2.079 427 Q HA 0.070 4.409 4.340 -0.000 0.000 0.200 427 Q C 2.368 178.373 176.000 0.008 0.000 0.974 427 Q CA 0.963 56.776 55.803 0.016 0.000 0.840 427 Q CB -0.975 27.772 28.738 0.015 0.000 0.898 427 Q HN 0.394 nan 8.270 nan 0.000 0.430 428 L N 0.130 121.355 121.223 0.004 0.000 2.131 428 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 428 L C 1.997 178.864 176.870 -0.006 0.000 1.092 428 L CA 1.459 56.292 54.840 -0.012 0.000 0.759 428 L CB -0.065 41.977 42.059 -0.029 0.000 0.903 428 L HN 0.544 nan 8.230 nan 0.000 0.435 429 E N -0.411 119.793 120.200 0.007 0.000 2.476 429 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 429 E C 0.946 177.552 176.600 0.010 0.000 1.029 429 E CA -0.135 56.270 56.400 0.009 0.000 0.896 429 E CB 0.463 30.174 29.700 0.019 0.000 1.012 429 E HN 0.390 nan 8.360 nan 0.000 0.475 430 G N 2.640 111.445 108.800 0.009 0.000 2.537 430 G HA2 0.288 4.248 3.960 -0.000 0.000 0.297 430 G HA3 0.288 4.248 3.960 -0.000 0.000 0.297 430 G C -2.106 172.797 174.900 0.005 0.000 1.310 430 G CA -1.031 44.074 45.100 0.008 0.000 1.027 430 G HN -0.065 nan 8.290 nan 0.000 0.505 431 P HA 0.055 nan 4.420 nan 0.000 0.264 431 P C 0.582 177.884 177.300 0.003 0.000 1.183 431 P CA -0.272 62.831 63.100 0.004 0.000 0.763 431 P CB 0.800 32.503 31.700 0.004 0.000 0.807 432 V N 0.000 119.916 119.914 0.003 0.000 2.409 432 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 432 V CA 0.000 62.301 62.300 0.002 0.000 1.235 432 V CB 0.000 31.824 31.823 0.002 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556