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 1ey2_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELKYISGFG NECSSEDPRC PGSLPEGQNN PQVCPYNLYA EQLSGSAFTC DATA SEQUENCE PRSTNKRSWL YRILPSVSHK PFESIDEGHV THNWDEVDPD PNQLRWKPFE DATA SEQUENCE IPKASQKKVD FVSGLHTLCG AGDIKSNNGL AIHIFLCNTS XENRCFYNSD DATA SEQUENCE GDFLIVPQKG NLLIYTEFGK XLVQPNEICV IQRGXRFSID VFEETRGYIL DATA SEQUENCE EVYGVHFELP DLGPIGANGL ANPRDFLIPI AWYEDRQVPG GYTVINKYQG DATA SEQUENCE KLFAAKQDVS PFNVVAWHGN YTPYKYNLKN FXVINSVAFD HADPSIFTVL DATA SEQUENCE TAKSVRPGVA IADFVIFPPR WGVADKTFRP PYYHRNCXSE FXGLIRXXXX DATA SEQUENCE XXXXGFLPGG GSLHSTXTPH GPDADCFEKA SKVKLAPERI ADGTXAFXFE DATA SEQUENCE SSLSLAVTKW GLKASRXXXX XXXXXXXXLK SHFTPNSRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.050 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 E N 0.680 120.852 120.200 -0.047 0.000 2.231 3 E HA 0.651 5.000 4.350 -0.001 0.000 0.277 3 E C -0.483 176.061 176.600 -0.094 0.000 0.999 3 E CA -0.500 55.865 56.400 -0.058 0.000 0.827 3 E CB 1.028 30.711 29.700 -0.028 0.000 1.101 3 E HN 0.535 nan 8.360 nan 0.000 0.393 4 L N 2.912 124.043 121.223 -0.152 0.000 2.439 4 L HA 0.226 4.565 4.340 -0.001 0.000 0.269 4 L C 0.800 177.415 176.870 -0.425 0.000 1.179 4 L CA 0.069 54.716 54.840 -0.322 0.000 0.828 4 L CB 0.350 42.130 42.059 -0.466 0.000 1.106 4 L HN 0.263 nan 8.230 nan 0.000 0.467 5 K N 1.995 122.141 120.400 -0.423 0.000 2.095 5 K HA 0.620 4.939 4.320 -0.001 0.000 0.252 5 K C -1.442 174.851 176.600 -0.511 0.000 0.977 5 K CA -0.542 55.568 56.287 -0.295 0.000 0.900 5 K CB 1.446 33.883 32.500 -0.104 0.000 1.060 5 K HN 0.263 nan 8.250 nan 0.000 0.449 6 Y N -0.157 120.185 120.300 0.070 0.000 2.615 6 Y HA 0.437 4.986 4.550 -0.001 0.000 0.341 6 Y C -0.263 175.704 175.900 0.111 0.000 1.089 6 Y CA -1.087 57.074 58.100 0.101 0.000 1.049 6 Y CB 1.350 39.865 38.460 0.091 0.000 1.296 6 Y HN 0.269 nan 8.280 nan 0.000 0.470 7 I N 1.621 122.387 120.570 0.327 0.000 2.498 7 I HA 0.499 4.669 4.170 -0.001 0.000 0.301 7 I C -0.352 175.908 176.117 0.237 0.000 0.984 7 I CA -0.502 60.941 61.300 0.238 0.000 1.204 7 I CB 1.707 39.852 38.000 0.242 0.000 1.362 7 I HN 0.653 nan 8.210 nan 0.000 0.471 8 S N 2.764 118.575 115.700 0.187 0.000 2.568 8 S HA 0.922 5.392 4.470 -0.001 0.000 0.302 8 S C -0.261 174.439 174.600 0.168 0.000 1.082 8 S CA -0.531 57.778 58.200 0.182 0.000 1.009 8 S CB 1.965 65.259 63.200 0.157 0.000 1.069 8 S HN 1.231 nan 8.310 nan 0.000 0.500 9 G N 1.139 110.055 108.800 0.194 0.000 2.594 9 G HA2 0.096 4.055 3.960 -0.001 0.000 0.422 9 G HA3 0.096 4.055 3.960 -0.001 0.000 0.422 9 G C -0.806 174.160 174.900 0.109 0.000 1.190 9 G CA -1.106 44.092 45.100 0.163 0.000 1.234 9 G HN 0.951 nan 8.290 nan 0.000 0.584 10 F N 2.607 122.536 119.950 -0.035 0.000 2.593 10 F HA 0.377 4.903 4.527 -0.001 0.000 0.393 10 F C 1.564 177.231 175.800 -0.220 0.000 1.037 10 F CA 2.099 59.920 58.000 -0.300 0.000 1.195 10 F CB 0.785 39.410 39.000 -0.626 0.000 1.034 10 F HN 1.807 nan 8.300 nan 0.000 0.552 11 G N 3.653 111.984 108.800 -0.783 0.000 2.184 11 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.264 11 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.264 11 G C 0.334 175.148 174.900 -0.143 0.000 0.975 11 G CA 0.192 45.022 45.100 -0.450 0.000 0.642 11 G HN 0.770 nan 8.290 nan 0.000 0.536 12 N N 0.323 118.979 118.700 -0.072 0.000 2.381 12 N HA 0.315 5.054 4.740 -0.001 0.000 0.241 12 N C -0.054 175.503 175.510 0.079 0.000 1.279 12 N CA 0.090 53.159 53.050 0.032 0.000 0.896 12 N CB 0.311 38.840 38.487 0.070 0.000 1.118 12 N HN 0.238 nan 8.380 nan 0.000 0.438 13 E N 1.686 121.953 120.200 0.113 0.000 2.001 13 E HA 0.190 4.539 4.350 -0.001 0.000 0.279 13 E C -1.145 175.572 176.600 0.195 0.000 1.045 13 E CA -0.440 56.064 56.400 0.173 0.000 0.833 13 E CB 0.039 29.830 29.700 0.150 0.000 1.077 13 E HN 0.375 nan 8.360 nan 0.000 0.397 14 C N 2.427 121.895 119.300 0.281 0.000 2.349 14 C HA 0.745 5.204 4.460 -0.001 0.000 0.361 14 C C -0.186 174.885 174.990 0.136 0.000 1.189 14 C CA -0.702 58.453 59.018 0.227 0.000 2.155 14 C CB 1.399 29.351 27.740 0.353 0.000 2.336 14 C HN 0.705 nan 8.230 nan 0.000 0.540 15 S N 0.873 116.516 115.700 -0.094 0.000 2.571 15 S HA 0.689 5.158 4.470 -0.001 0.000 0.284 15 S C -0.897 173.441 174.600 -0.436 0.000 1.128 15 S CA -0.370 57.712 58.200 -0.196 0.000 0.970 15 S CB 1.671 64.823 63.200 -0.079 0.000 1.039 15 S HN 0.811 nan 8.310 nan 0.000 0.485 16 S N 2.093 117.373 115.700 -0.700 0.000 2.572 16 S HA 0.478 4.947 4.470 -0.001 0.000 0.274 16 S C -1.774 172.594 174.600 -0.387 0.000 1.150 16 S CA -0.609 57.229 58.200 -0.603 0.000 0.944 16 S CB 0.997 63.694 63.200 -0.839 0.000 1.071 16 S HN 0.687 nan 8.310 nan 0.000 0.479 17 E N 2.214 122.316 120.200 -0.164 0.000 2.222 17 E HA 0.232 4.581 4.350 -0.001 0.000 0.267 17 E C -1.333 175.269 176.600 0.004 0.000 0.884 17 E CA -0.908 55.454 56.400 -0.065 0.000 0.764 17 E CB 1.485 31.154 29.700 -0.053 0.000 1.169 17 E HN 0.622 nan 8.360 nan 0.000 0.413 18 D N 3.615 124.050 120.400 0.059 0.000 2.493 18 D HA -0.027 4.613 4.640 -0.001 0.000 0.240 18 D C -1.578 174.757 176.300 0.059 0.000 1.142 18 D CA -1.265 52.805 54.000 0.116 0.000 0.872 18 D CB 1.123 42.058 40.800 0.225 0.000 1.173 18 D HN 0.135 nan 8.370 nan 0.000 0.467 19 P HA -0.103 nan 4.420 nan 0.000 0.219 19 P C 0.977 178.298 177.300 0.035 0.000 1.146 19 P CA 1.072 64.197 63.100 0.041 0.000 0.808 19 P CB 0.181 31.909 31.700 0.046 0.000 0.779 20 R N -1.638 118.888 120.500 0.043 0.000 2.235 20 R HA 0.060 4.399 4.340 -0.001 0.000 0.213 20 R C 0.196 176.497 176.300 0.002 0.000 1.059 20 R CA 0.575 56.698 56.100 0.039 0.000 0.997 20 R CB -0.328 30.006 30.300 0.058 0.000 0.884 20 R HN 0.182 nan 8.270 nan 0.000 0.462 21 C N 2.170 121.428 119.300 -0.070 0.000 3.169 21 C HA 0.309 4.768 4.460 -0.001 0.000 0.232 21 C C -2.326 172.593 174.990 -0.118 0.000 1.316 21 C CA -1.950 56.898 59.018 -0.283 0.000 1.545 21 C CB 0.529 27.820 27.740 -0.748 0.000 1.785 21 C HN 0.194 nan 8.230 nan 0.000 0.454 22 P HA 0.188 nan 4.420 nan 0.000 0.268 22 P C 0.835 178.235 177.300 0.168 0.000 1.205 22 P CA 1.382 64.530 63.100 0.080 0.000 0.771 22 P CB 0.661 32.403 31.700 0.071 0.000 0.858 23 G N 2.469 111.325 108.800 0.093 0.000 2.198 23 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 23 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 23 G C 0.839 175.839 174.900 0.167 0.000 1.025 23 G CA 0.469 45.621 45.100 0.088 0.000 0.769 23 G HN 0.606 nan 8.290 nan 0.000 0.507 24 S N -1.304 114.484 115.700 0.147 0.000 2.489 24 S HA 0.304 4.773 4.470 -0.001 0.000 0.228 24 S C 1.130 175.689 174.600 -0.069 0.000 0.995 24 S CA 0.121 58.400 58.200 0.131 0.000 0.934 24 S CB 0.373 63.517 63.200 -0.094 0.000 0.771 24 S HN 0.508 nan 8.310 nan 0.000 0.522 25 L N 2.872 124.016 121.223 -0.132 0.000 2.319 25 L HA 0.358 4.698 4.340 -0.001 0.000 0.280 25 L C -2.498 174.191 176.870 -0.302 0.000 1.099 25 L CA -2.282 52.381 54.840 -0.295 0.000 0.828 25 L CB 0.498 42.464 42.059 -0.156 0.000 1.150 25 L HN -0.025 nan 8.230 nan 0.000 0.442 26 P HA -0.023 nan 4.420 nan 0.000 0.265 26 P C -0.712 176.463 177.300 -0.209 0.000 1.193 26 P CA -0.084 62.839 63.100 -0.294 0.000 0.765 26 P CB 0.446 31.956 31.700 -0.317 0.000 0.823 27 E N 2.519 122.628 120.200 -0.152 0.000 2.152 27 E HA 0.328 4.677 4.350 -0.001 0.000 0.285 27 E C 0.872 177.405 176.600 -0.111 0.000 1.043 27 E CA -0.102 56.225 56.400 -0.122 0.000 0.839 27 E CB -0.435 29.207 29.700 -0.095 0.000 1.069 27 E HN 0.732 nan 8.360 nan 0.000 0.399 28 G N 3.966 112.699 108.800 -0.113 0.000 2.168 28 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 28 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 28 G C -0.135 174.708 174.900 -0.095 0.000 0.997 28 G CA 0.957 46.001 45.100 -0.094 0.000 0.708 28 G HN 0.685 nan 8.290 nan 0.000 0.520 29 Q N -2.892 116.837 119.800 -0.119 0.000 2.756 29 Q HA 0.528 4.867 4.340 -0.001 0.000 0.295 29 Q C -0.137 175.775 176.000 -0.148 0.000 0.903 29 Q CA -0.801 54.931 55.803 -0.118 0.000 0.768 29 Q CB 0.044 28.722 28.738 -0.100 0.000 1.472 29 Q HN -0.007 nan 8.270 nan 0.000 0.416 30 N N -0.078 118.498 118.700 -0.206 0.000 2.348 30 N HA 0.121 4.860 4.740 -0.001 0.000 0.183 30 N C -0.648 174.661 175.510 -0.335 0.000 1.094 30 N CA 0.287 53.122 53.050 -0.359 0.000 0.885 30 N CB 0.441 38.367 38.487 -0.934 0.000 1.065 30 N HN 0.503 nan 8.380 nan 0.000 0.472 31 N N 1.973 120.532 118.700 -0.234 0.000 2.813 31 N HA 0.219 4.958 4.740 -0.001 0.000 0.282 31 N C -2.652 172.822 175.510 -0.059 0.000 1.748 31 N CA -0.690 52.284 53.050 -0.127 0.000 0.860 31 N CB 1.923 40.339 38.487 -0.117 0.000 1.204 31 N HN 0.164 nan 8.380 nan 0.000 0.490 32 P HA 0.027 nan 4.420 nan 0.000 0.272 32 P C 0.731 178.012 177.300 -0.032 0.000 1.230 32 P CA -0.133 62.939 63.100 -0.048 0.000 0.788 32 P CB 1.784 33.447 31.700 -0.062 0.000 0.949 33 Q N 0.476 120.254 119.800 -0.037 0.000 2.061 33 Q HA -0.061 4.278 4.340 -0.001 0.000 0.204 33 Q C -0.105 175.868 176.000 -0.044 0.000 0.984 33 Q CA 1.355 57.138 55.803 -0.033 0.000 0.846 33 Q CB 0.078 28.794 28.738 -0.035 0.000 0.902 33 Q HN 0.282 nan 8.270 nan 0.000 0.421 34 V N 0.726 120.608 119.914 -0.054 0.000 2.443 34 V HA 0.206 4.325 4.120 -0.001 0.000 0.293 34 V C -0.397 175.659 176.094 -0.063 0.000 1.021 34 V CA -0.960 61.298 62.300 -0.070 0.000 0.848 34 V CB 1.366 33.142 31.823 -0.078 0.000 0.998 34 V HN 0.321 nan 8.190 nan 0.000 0.424 35 C N 6.543 125.816 119.300 -0.046 0.000 2.657 35 C HA 0.303 4.763 4.460 -0.001 0.000 0.404 35 C C -1.831 173.134 174.990 -0.042 0.000 1.291 35 C CA -0.763 58.242 59.018 -0.022 0.000 2.218 35 C CB 0.107 27.895 27.740 0.080 0.000 2.687 35 C HN 0.625 nan 8.230 nan 0.000 0.634 36 P HA 0.004 nan 4.420 nan 0.000 0.266 36 P C -0.383 176.956 177.300 0.065 0.000 1.193 36 P CA 0.641 63.698 63.100 -0.073 0.000 0.770 36 P CB -0.048 31.633 31.700 -0.031 0.000 0.836 37 Y N 0.505 120.761 120.300 -0.074 0.000 4.753 37 Y HA -0.332 4.217 4.550 -0.001 0.000 0.232 37 Y C 0.860 176.716 175.900 -0.074 0.000 1.029 37 Y CA 0.908 58.965 58.100 -0.071 0.000 1.996 37 Y CB -2.670 35.741 38.460 -0.080 0.000 1.602 37 Y HN 0.522 nan 8.280 nan 0.000 0.621 38 N N -0.922 117.782 118.700 0.007 0.000 2.754 38 N HA -0.204 4.535 4.740 -0.001 0.000 0.248 38 N C -0.299 175.169 175.510 -0.069 0.000 1.093 38 N CA 1.250 54.269 53.050 -0.053 0.000 0.699 38 N CB -1.197 37.255 38.487 -0.060 0.000 1.016 38 N HN 0.465 nan 8.380 nan 0.000 0.552 39 L N -0.252 120.973 121.223 0.003 0.000 2.469 39 L HA 0.385 4.724 4.340 -0.001 0.000 0.253 39 L C 0.535 177.411 176.870 0.010 0.000 1.143 39 L CA -0.579 54.297 54.840 0.060 0.000 0.804 39 L CB 0.280 42.433 42.059 0.156 0.000 1.214 39 L HN -0.018 nan 8.230 nan 0.000 0.476 40 Y N -0.039 120.309 120.300 0.081 0.000 2.361 40 Y HA 0.531 5.080 4.550 -0.001 0.000 0.332 40 Y C 0.366 176.317 175.900 0.084 0.000 1.101 40 Y CA -0.695 57.449 58.100 0.073 0.000 1.137 40 Y CB 1.607 40.081 38.460 0.024 0.000 1.207 40 Y HN 0.491 nan 8.280 nan 0.000 0.463 41 A N 2.945 125.918 122.820 0.255 0.000 2.290 41 A HA 0.552 4.871 4.320 -0.001 0.000 0.310 41 A C -0.577 177.112 177.584 0.175 0.000 1.202 41 A CA -0.493 51.613 52.037 0.115 0.000 0.837 41 A CB 0.460 19.586 19.000 0.210 0.000 1.139 41 A HN 0.795 nan 8.150 nan 0.000 0.509 42 E N 2.005 122.242 120.200 0.063 0.000 2.263 42 E HA 0.365 4.715 4.350 -0.001 0.000 0.268 42 E C -1.001 175.482 176.600 -0.195 0.000 0.884 42 E CA -0.446 55.951 56.400 -0.006 0.000 0.766 42 E CB 1.269 30.922 29.700 -0.078 0.000 1.196 42 E HN 0.733 nan 8.360 nan 0.000 0.416 43 Q N 4.342 123.882 119.800 -0.433 0.000 2.271 43 Q HA 0.387 4.727 4.340 -0.001 0.000 0.258 43 Q C -1.524 174.209 176.000 -0.445 0.000 0.936 43 Q CA -0.913 54.370 55.803 -0.866 0.000 0.909 43 Q CB 1.184 29.055 28.738 -1.445 0.000 1.253 43 Q HN 0.497 nan 8.270 nan 0.000 0.440 44 L N 3.389 124.397 121.223 -0.358 0.000 2.276 44 L HA 0.429 4.768 4.340 -0.001 0.000 0.286 44 L C -1.246 175.506 176.870 -0.198 0.000 1.024 44 L CA 0.154 54.900 54.840 -0.156 0.000 0.826 44 L CB 1.620 43.698 42.059 0.031 0.000 1.211 44 L HN 0.506 nan 8.230 nan 0.000 0.422 45 S N 3.534 119.070 115.700 -0.273 0.000 2.422 45 S HA 0.457 4.926 4.470 -0.001 0.000 0.298 45 S C 1.042 175.341 174.600 -0.501 0.000 1.118 45 S CA -0.135 57.821 58.200 -0.406 0.000 1.083 45 S CB 1.353 64.243 63.200 -0.518 0.000 0.971 45 S HN 0.858 nan 8.310 nan 0.000 0.478 46 G N 1.837 110.112 108.800 -0.875 0.000 2.838 46 G HA2 0.190 4.150 3.960 -0.001 0.000 0.210 46 G HA3 0.190 4.150 3.960 -0.001 0.000 0.210 46 G C 0.420 175.058 174.900 -0.436 0.000 1.153 46 G CA 0.104 44.506 45.100 -1.163 0.000 0.778 46 G HN 0.722 nan 8.290 nan 0.000 0.539 47 S N -1.147 114.323 115.700 -0.382 0.000 2.627 47 S HA 0.753 5.222 4.470 -0.001 0.000 0.283 47 S C -0.122 174.314 174.600 -0.273 0.000 1.127 47 S CA -0.167 57.903 58.200 -0.217 0.000 0.863 47 S CB 1.754 64.872 63.200 -0.137 0.000 1.121 47 S HN 0.756 nan 8.310 nan 0.000 0.479 48 A N 0.835 123.539 122.820 -0.194 0.000 2.555 48 A HA 0.423 4.742 4.320 -0.001 0.000 0.233 48 A C 0.649 178.148 177.584 -0.142 0.000 1.060 48 A CA -0.198 51.724 52.037 -0.192 0.000 0.759 48 A CB -0.780 18.175 19.000 -0.075 0.000 0.995 48 A HN 0.864 nan 8.150 nan 0.000 0.506 49 F N 0.660 120.589 119.950 -0.034 0.000 2.216 49 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 49 F C 2.647 178.445 175.800 -0.004 0.000 1.085 49 F CA 1.834 59.823 58.000 -0.019 0.000 1.326 49 F CB -0.184 38.813 39.000 -0.006 0.000 1.027 49 F HN 0.659 nan 8.300 nan 0.000 0.497 50 T N -3.324 111.339 114.554 0.182 0.000 3.169 50 T HA 0.084 4.434 4.350 -0.001 0.000 0.250 50 T C 0.524 175.263 174.700 0.066 0.000 1.111 50 T CA -0.254 61.911 62.100 0.109 0.000 1.010 50 T CB -1.505 67.414 68.868 0.085 0.000 0.984 50 T HN 0.027 nan 8.240 nan 0.000 0.537 51 C N 4.371 123.702 119.300 0.050 0.000 2.662 51 C HA 0.333 4.792 4.460 -0.001 0.000 0.420 51 C C -1.245 173.769 174.990 0.040 0.000 1.314 51 C CA -1.470 57.566 59.018 0.030 0.000 1.963 51 C CB 0.315 28.059 27.740 0.008 0.000 2.686 51 C HN 0.466 nan 8.230 nan 0.000 0.609 52 P HA 0.067 nan 4.420 nan 0.000 0.271 52 P C 0.599 177.923 177.300 0.040 0.000 1.244 52 P CA -0.061 63.061 63.100 0.037 0.000 0.793 52 P CB 0.438 32.157 31.700 0.032 0.000 0.984 53 R N 0.938 121.464 120.500 0.043 0.000 2.119 53 R HA -0.133 4.206 4.340 -0.001 0.000 0.246 53 R C 2.319 178.645 176.300 0.043 0.000 1.146 53 R CA 2.250 58.378 56.100 0.047 0.000 0.962 53 R CB -1.849 28.480 30.300 0.047 0.000 0.863 53 R HN 0.712 nan 8.270 nan 0.000 0.442 54 S N -0.406 115.317 115.700 0.039 0.000 2.442 54 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 54 S C 1.611 176.234 174.600 0.039 0.000 1.007 54 S CA 1.593 59.817 58.200 0.040 0.000 0.965 54 S CB -0.274 62.949 63.200 0.038 0.000 0.773 54 S HN 0.494 nan 8.310 nan 0.000 0.504 55 T N -2.207 112.367 114.554 0.033 0.000 3.043 55 T HA 0.291 4.640 4.350 -0.001 0.000 0.272 55 T C 0.144 174.851 174.700 0.010 0.000 0.990 55 T CA -0.604 61.514 62.100 0.030 0.000 0.897 55 T CB -0.345 68.541 68.868 0.031 0.000 1.111 55 T HN 0.223 nan 8.240 nan 0.000 0.529 56 N N 2.905 121.611 118.700 0.011 0.000 2.411 56 N HA 0.191 4.930 4.740 -0.001 0.000 0.259 56 N C -0.974 174.514 175.510 -0.036 0.000 1.103 56 N CA 0.089 53.136 53.050 -0.006 0.000 0.954 56 N CB 0.555 39.064 38.487 0.036 0.000 1.085 56 N HN 0.201 nan 8.380 nan 0.000 0.485 57 K N 3.068 123.391 120.400 -0.128 0.000 2.376 57 K HA 0.469 4.788 4.320 -0.001 0.000 0.257 57 K C -0.420 176.001 176.600 -0.298 0.000 0.939 57 K CA -0.664 55.502 56.287 -0.201 0.000 0.809 57 K CB 2.071 34.347 32.500 -0.374 0.000 1.121 57 K HN 0.719 nan 8.250 nan 0.000 0.425 58 R N -0.775 119.655 120.500 -0.117 0.000 2.664 58 R HA 0.618 4.957 4.340 -0.001 0.000 0.266 58 R C -1.203 175.112 176.300 0.025 0.000 1.046 58 R CA -0.669 55.356 56.100 -0.125 0.000 0.885 58 R CB 0.860 31.067 30.300 -0.155 0.000 1.254 58 R HN 0.310 nan 8.270 nan 0.000 0.465 59 S N 0.349 116.039 115.700 -0.018 0.000 2.541 59 S HA 0.553 5.022 4.470 -0.001 0.000 0.280 59 S C -1.567 172.902 174.600 -0.219 0.000 1.112 59 S CA -0.709 57.526 58.200 0.057 0.000 0.925 59 S CB 0.763 64.162 63.200 0.332 0.000 1.067 59 S HN 0.467 nan 8.310 nan 0.000 0.479 60 W N 3.062 124.263 121.300 -0.165 0.000 2.391 60 W HA 0.600 5.259 4.660 -0.001 0.000 0.311 60 W C -0.737 175.600 176.519 -0.303 0.000 1.087 60 W CA -0.557 56.599 57.345 -0.315 0.000 1.209 60 W CB 0.677 29.879 29.460 -0.430 0.000 1.273 60 W HN 0.306 nan 8.180 nan 0.000 0.482 61 L N 4.365 125.467 121.223 -0.202 0.000 2.313 61 L HA 0.422 4.762 4.340 -0.001 0.000 0.283 61 L C -1.070 175.570 176.870 -0.384 0.000 1.013 61 L CA -1.220 53.504 54.840 -0.194 0.000 0.816 61 L CB 0.800 42.727 42.059 -0.219 0.000 1.236 61 L HN 0.340 nan 8.230 nan 0.000 0.419 62 Y N 3.394 123.788 120.300 0.157 0.000 2.491 62 Y HA 0.457 5.007 4.550 -0.001 0.000 0.334 62 Y C 0.308 176.245 175.900 0.061 0.000 0.969 62 Y CA -0.732 57.444 58.100 0.126 0.000 1.241 62 Y CB 0.839 39.369 38.460 0.117 0.000 1.105 62 Y HN 0.553 nan 8.280 nan 0.000 0.503 63 R N 1.318 121.892 120.500 0.124 0.000 2.919 63 R HA 0.632 4.971 4.340 -0.001 0.000 0.260 63 R C 0.020 176.379 176.300 0.099 0.000 1.067 63 R CA -0.872 55.259 56.100 0.051 0.000 1.003 63 R CB 1.218 31.508 30.300 -0.017 0.000 1.192 63 R HN 0.534 nan 8.270 nan 0.000 0.488 64 I N -0.074 120.506 120.570 0.017 0.000 2.286 64 I HA -0.035 4.135 4.170 -0.001 0.000 0.245 64 I C 0.623 176.814 176.117 0.123 0.000 1.104 64 I CA 1.153 62.484 61.300 0.051 0.000 1.397 64 I CB 0.016 37.996 38.000 -0.034 0.000 1.072 64 I HN 0.281 nan 8.210 nan 0.000 0.417 65 L N 0.818 122.012 121.223 -0.049 0.000 2.422 65 L HA 0.423 4.762 4.340 -0.001 0.000 0.264 65 L C -2.541 174.111 176.870 -0.363 0.000 0.984 65 L CA -1.915 52.755 54.840 -0.284 0.000 0.819 65 L CB 2.696 44.633 42.059 -0.202 0.000 1.330 65 L HN -0.238 nan 8.230 nan 0.000 0.410 66 P HA 0.117 nan 4.420 nan 0.000 0.274 66 P C -0.019 177.138 177.300 -0.237 0.000 1.237 66 P CA -0.307 62.575 63.100 -0.362 0.000 0.793 66 P CB 1.061 32.514 31.700 -0.412 0.000 0.977 67 S N 0.610 116.208 115.700 -0.169 0.000 2.507 67 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 67 S C 1.760 176.357 174.600 -0.006 0.000 0.988 67 S CA 1.150 59.274 58.200 -0.128 0.000 0.944 67 S CB -1.086 62.017 63.200 -0.162 0.000 0.762 67 S HN 0.468 nan 8.310 nan 0.000 0.526 68 V N 1.211 121.103 119.914 -0.038 0.000 2.594 68 V HA -0.081 4.039 4.120 -0.001 0.000 0.253 68 V C 1.101 177.130 176.094 -0.108 0.000 1.069 68 V CA 0.961 63.251 62.300 -0.018 0.000 1.082 68 V CB -1.603 30.166 31.823 -0.090 0.000 0.680 68 V HN 0.504 nan 8.190 nan 0.000 0.469 69 S N 2.481 118.110 115.700 -0.119 0.000 3.024 69 S HA 0.401 4.871 4.470 -0.001 0.000 0.316 69 S C -0.100 174.457 174.600 -0.072 0.000 1.197 69 S CA -0.249 57.864 58.200 -0.145 0.000 1.097 69 S CB -1.134 61.976 63.200 -0.150 0.000 1.471 69 S HN 1.007 nan 8.310 nan 0.000 0.543 70 H N -0.786 118.190 119.070 -0.156 0.000 3.014 70 H HA 0.648 5.204 4.556 -0.001 0.000 0.337 70 H C -1.171 174.047 175.328 -0.183 0.000 1.320 70 H CA -1.299 54.639 56.048 -0.182 0.000 1.128 70 H CB 0.646 30.260 29.762 -0.246 0.000 1.862 70 H HN 0.246 nan 8.280 nan 0.000 0.536 71 K N 0.921 121.271 120.400 -0.082 0.000 2.098 71 K HA 0.344 4.663 4.320 -0.001 0.000 0.244 71 K C -2.518 174.028 176.600 -0.090 0.000 1.014 71 K CA -1.827 54.390 56.287 -0.117 0.000 0.917 71 K CB 0.283 32.742 32.500 -0.069 0.000 1.072 71 K HN 0.421 nan 8.250 nan 0.000 0.477 72 P HA -0.044 nan 4.420 nan 0.000 0.266 72 P C -0.757 176.533 177.300 -0.017 0.000 1.195 72 P CA 0.279 63.361 63.100 -0.030 0.000 0.768 72 P CB 0.245 31.944 31.700 -0.002 0.000 0.838 73 F N 1.546 121.545 119.950 0.082 0.000 2.506 73 F HA 0.115 4.642 4.527 -0.001 0.000 0.351 73 F C 1.429 177.297 175.800 0.113 0.000 1.136 73 F CA 0.843 58.891 58.000 0.080 0.000 1.298 73 F CB 0.393 39.385 39.000 -0.013 0.000 1.145 73 F HN 0.258 nan 8.300 nan 0.000 0.593 74 E N 0.516 120.941 120.200 0.375 0.000 2.266 74 E HA 0.223 4.572 4.350 -0.001 0.000 0.268 74 E C -1.076 175.728 176.600 0.340 0.000 0.879 74 E CA -0.901 55.672 56.400 0.288 0.000 0.762 74 E CB 2.030 31.818 29.700 0.146 0.000 1.199 74 E HN 0.488 nan 8.360 nan 0.000 0.422 75 S N 3.189 119.058 115.700 0.282 0.000 2.533 75 S HA 0.244 4.713 4.470 -0.001 0.000 0.282 75 S C 0.089 174.639 174.600 -0.084 0.000 1.304 75 S CA -0.407 57.787 58.200 -0.010 0.000 1.063 75 S CB -0.158 63.045 63.200 0.006 0.000 0.881 75 S HN 0.457 nan 8.310 nan 0.000 0.493 76 I N 0.900 121.352 120.570 -0.197 0.000 3.023 76 I HA 0.638 4.807 4.170 -0.001 0.000 0.312 76 I C -0.357 175.650 176.117 -0.183 0.000 1.056 76 I CA -1.360 59.858 61.300 -0.137 0.000 1.033 76 I CB 1.281 39.222 38.000 -0.098 0.000 1.233 76 I HN 0.392 nan 8.210 nan 0.000 0.462 77 D N 1.706 122.018 120.400 -0.146 0.000 2.390 77 D HA 0.047 4.686 4.640 -0.001 0.000 0.249 77 D C 0.812 177.000 176.300 -0.187 0.000 1.144 77 D CA 0.331 54.237 54.000 -0.156 0.000 0.880 77 D CB 1.081 41.801 40.800 -0.133 0.000 1.182 77 D HN 0.602 nan 8.370 nan 0.000 0.451 78 E N 2.343 122.425 120.200 -0.196 0.000 2.204 78 E HA -0.020 4.330 4.350 -0.001 0.000 0.194 78 E C 1.397 177.855 176.600 -0.237 0.000 0.989 78 E CA 0.581 56.861 56.400 -0.200 0.000 0.824 78 E CB -0.076 29.523 29.700 -0.168 0.000 0.756 78 E HN 0.782 nan 8.360 nan 0.000 0.477 79 G N 1.313 109.945 108.800 -0.279 0.000 2.543 79 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.286 79 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.286 79 G C 0.305 174.874 174.900 -0.551 0.000 1.153 79 G CA 0.360 45.222 45.100 -0.398 0.000 0.968 79 G HN 0.453 nan 8.290 nan 0.000 0.544 80 H N -0.023 118.864 119.070 -0.305 0.000 2.505 80 H HA 0.430 4.985 4.556 -0.001 0.000 0.286 80 H C 0.354 175.537 175.328 -0.242 0.000 1.072 80 H CA 0.461 56.338 56.048 -0.286 0.000 1.141 80 H CB 0.359 29.863 29.762 -0.431 0.000 1.550 80 H HN 0.248 nan 8.280 nan 0.000 0.547 81 V N 1.880 121.708 119.914 -0.143 0.000 2.385 81 V HA 0.233 4.353 4.120 -0.001 0.000 0.269 81 V C 0.618 176.719 176.094 0.012 0.000 1.043 81 V CA 0.102 62.377 62.300 -0.041 0.000 0.906 81 V CB 1.585 33.354 31.823 -0.090 0.000 0.995 81 V HN 0.295 nan 8.190 nan 0.000 0.467 82 T N 2.968 117.571 114.554 0.082 0.000 2.843 82 T HA 0.494 4.844 4.350 -0.001 0.000 0.302 82 T C -0.123 174.509 174.700 -0.112 0.000 1.232 82 T CA -0.440 61.639 62.100 -0.035 0.000 1.009 82 T CB 1.516 70.329 68.868 -0.092 0.000 1.254 82 T HN 0.880 nan 8.240 nan 0.000 0.504 83 H N 1.199 119.987 119.070 -0.471 0.000 3.182 83 H HA 0.291 4.846 4.556 -0.001 0.000 0.254 83 H C -0.143 174.362 175.328 -1.371 0.000 1.197 83 H CA -0.548 54.852 56.048 -1.080 0.000 1.061 83 H CB -0.290 29.162 29.762 -0.517 0.000 1.722 83 H HN 0.373 nan 8.280 nan 0.000 0.662 84 N N 1.559 119.628 118.700 -1.052 0.000 2.448 84 N HA -0.008 4.731 4.740 -0.001 0.000 0.250 84 N C 0.047 175.345 175.510 -0.353 0.000 1.136 84 N CA -0.468 52.193 53.050 -0.648 0.000 0.953 84 N CB -0.235 38.013 38.487 -0.398 0.000 1.251 84 N HN 0.413 nan 8.380 nan 0.000 0.502 85 W N 0.933 122.253 121.300 0.033 0.000 2.800 85 W HA 0.095 4.755 4.660 -0.001 0.000 0.249 85 W C 0.293 176.841 176.519 0.049 0.000 1.294 85 W CA -0.540 56.840 57.345 0.058 0.000 1.402 85 W CB 0.598 30.103 29.460 0.075 0.000 1.126 85 W HN 0.341 nan 8.180 nan 0.000 0.652 86 D N 0.317 120.821 120.400 0.174 0.000 2.525 86 D HA -0.036 4.603 4.640 -0.001 0.000 0.229 86 D C 1.463 177.807 176.300 0.073 0.000 1.202 86 D CA 0.351 54.423 54.000 0.119 0.000 0.828 86 D CB -0.325 40.525 40.800 0.084 0.000 1.008 86 D HN 0.512 nan 8.370 nan 0.000 0.493 87 E N -0.746 119.498 120.200 0.073 0.000 2.340 87 E HA 0.050 4.399 4.350 -0.001 0.000 0.194 87 E C 0.295 176.938 176.600 0.072 0.000 0.996 87 E CA 0.235 56.666 56.400 0.052 0.000 0.869 87 E CB 0.640 30.360 29.700 0.034 0.000 0.835 87 E HN -0.108 nan 8.360 nan 0.000 0.493 88 V N 2.985 122.960 119.914 0.101 0.000 2.417 88 V HA 0.149 4.268 4.120 -0.001 0.000 0.291 88 V C -0.529 175.623 176.094 0.095 0.000 1.024 88 V CA -0.991 61.369 62.300 0.101 0.000 0.861 88 V CB 1.560 33.462 31.823 0.132 0.000 0.985 88 V HN 0.069 nan 8.190 nan 0.000 0.436 89 D N 5.188 125.632 120.400 0.073 0.000 2.423 89 D HA 0.230 4.869 4.640 -0.001 0.000 0.238 89 D C -2.044 174.297 176.300 0.068 0.000 1.142 89 D CA -0.682 53.356 54.000 0.063 0.000 0.884 89 D CB 0.472 41.300 40.800 0.046 0.000 1.199 89 D HN 0.357 nan 8.370 nan 0.000 0.438 90 P HA 0.104 nan 4.420 nan 0.000 0.268 90 P C -0.561 176.768 177.300 0.048 0.000 1.208 90 P CA 0.250 63.387 63.100 0.061 0.000 0.777 90 P CB 0.558 32.289 31.700 0.053 0.000 0.875 91 D N 1.476 121.904 120.400 0.047 0.000 2.591 91 D HA 0.092 4.731 4.640 -0.001 0.000 0.222 91 D C -1.941 174.379 176.300 0.033 0.000 1.360 91 D CA -1.263 52.757 54.000 0.033 0.000 0.967 91 D CB 1.601 42.417 40.800 0.027 0.000 1.456 91 D HN 0.165 nan 8.370 nan 0.000 0.588 92 P HA 0.014 nan 4.420 nan 0.000 0.231 92 P C 0.197 177.513 177.300 0.026 0.000 1.168 92 P CA -0.080 63.038 63.100 0.030 0.000 0.779 92 P CB 0.494 32.208 31.700 0.025 0.000 0.844 93 N N 1.792 120.499 118.700 0.011 0.000 2.395 93 N HA -0.035 4.704 4.740 -0.001 0.000 0.246 93 N C 0.447 175.956 175.510 -0.002 0.000 1.246 93 N CA 0.291 53.340 53.050 -0.001 0.000 0.879 93 N CB 0.339 38.812 38.487 -0.023 0.000 1.098 93 N HN 0.288 nan 8.380 nan 0.000 0.444 94 Q N 1.653 121.460 119.800 0.011 0.000 2.330 94 Q HA 0.121 4.460 4.340 -0.001 0.000 0.279 94 Q C -0.861 175.077 176.000 -0.104 0.000 1.024 94 Q CA 0.150 55.967 55.803 0.023 0.000 0.900 94 Q CB 0.484 29.284 28.738 0.103 0.000 1.221 94 Q HN 0.440 nan 8.270 nan 0.000 0.396 95 L N 3.604 124.704 121.223 -0.204 0.000 2.330 95 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 95 L C -0.065 176.404 176.870 -0.668 0.000 1.013 95 L CA -1.006 53.527 54.840 -0.512 0.000 0.816 95 L CB 1.733 43.376 42.059 -0.693 0.000 1.287 95 L HN 0.629 nan 8.230 nan 0.000 0.435 96 R N 1.497 121.501 120.500 -0.827 0.000 2.673 96 R HA 0.475 4.814 4.340 -0.001 0.000 0.281 96 R C -1.826 174.046 176.300 -0.715 0.000 0.991 96 R CA -0.538 55.218 56.100 -0.574 0.000 0.896 96 R CB 2.667 32.806 30.300 -0.268 0.000 1.201 96 R HN 0.557 nan 8.270 nan 0.000 0.457 97 W N 2.500 123.626 121.300 -0.291 0.000 2.739 97 W HA 0.424 5.084 4.660 -0.001 0.000 0.331 97 W C 0.216 176.473 176.519 -0.436 0.000 1.049 97 W CA -0.682 56.418 57.345 -0.409 0.000 1.234 97 W CB 1.883 31.011 29.460 -0.552 0.000 1.404 97 W HN 0.232 nan 8.180 nan 0.000 0.477 98 K N 2.142 122.424 120.400 -0.197 0.000 2.180 98 K HA 0.204 4.523 4.320 -0.001 0.000 0.251 98 K C -2.135 174.284 176.600 -0.302 0.000 1.014 98 K CA -1.364 54.826 56.287 -0.161 0.000 0.913 98 K CB -0.147 32.276 32.500 -0.129 0.000 1.008 98 K HN -0.059 nan 8.250 nan 0.000 0.490 99 P HA -0.104 nan 4.420 nan 0.000 0.260 99 P C -0.782 176.409 177.300 -0.182 0.000 1.172 99 P CA 0.535 63.563 63.100 -0.120 0.000 0.760 99 P CB 0.114 31.812 31.700 -0.004 0.000 0.773 100 F N 1.548 121.494 119.950 -0.006 0.000 2.572 100 F HA 0.007 4.534 4.527 -0.001 0.000 0.370 100 F C 1.569 177.355 175.800 -0.023 0.000 1.103 100 F CA 0.382 58.373 58.000 -0.016 0.000 1.286 100 F CB -0.015 38.971 39.000 -0.023 0.000 1.105 100 F HN 0.288 nan 8.300 nan 0.000 0.583 101 E N 3.756 124.046 120.200 0.149 0.000 2.299 101 E HA 0.183 4.533 4.350 -0.001 0.000 0.272 101 E C -0.422 176.221 176.600 0.073 0.000 1.043 101 E CA -0.147 56.301 56.400 0.081 0.000 0.895 101 E CB 0.588 30.321 29.700 0.056 0.000 1.011 101 E HN 0.400 nan 8.360 nan 0.000 0.432 102 I N 5.962 126.564 120.570 0.054 0.000 2.395 102 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 102 I C -1.727 174.417 176.117 0.046 0.000 1.023 102 I CA -2.183 59.145 61.300 0.046 0.000 1.350 102 I CB 0.508 38.535 38.000 0.044 0.000 1.409 102 I HN 0.291 nan 8.210 nan 0.000 0.507 103 P HA 0.157 nan 4.420 nan 0.000 0.275 103 P C -1.039 176.285 177.300 0.040 0.000 1.227 103 P CA -0.419 62.708 63.100 0.045 0.000 0.781 103 P CB 0.715 32.446 31.700 0.051 0.000 0.906 104 K N 1.492 121.913 120.400 0.035 0.000 2.218 104 K HA 0.330 4.649 4.320 -0.001 0.000 0.276 104 K C 1.414 178.031 176.600 0.029 0.000 1.022 104 K CA -0.399 55.907 56.287 0.032 0.000 0.946 104 K CB 0.815 33.331 32.500 0.028 0.000 1.000 104 K HN 0.392 nan 8.250 nan 0.000 0.468 105 A N 2.307 125.144 122.820 0.027 0.000 1.972 105 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 105 A C 1.920 179.515 177.584 0.019 0.000 1.169 105 A CA 1.743 53.793 52.037 0.022 0.000 0.635 105 A CB -0.457 18.556 19.000 0.022 0.000 0.810 105 A HN 0.754 nan 8.150 nan 0.000 0.446 106 S N -0.385 115.327 115.700 0.020 0.000 2.370 106 S HA -0.259 4.211 4.470 -0.001 0.000 0.226 106 S C 2.051 176.661 174.600 0.017 0.000 1.033 106 S CA 1.563 59.774 58.200 0.017 0.000 1.011 106 S CB -0.324 62.886 63.200 0.018 0.000 0.852 106 S HN 0.778 nan 8.310 nan 0.000 0.457 107 Q N 1.002 120.814 119.800 0.020 0.000 2.036 107 Q HA 0.140 4.479 4.340 -0.001 0.000 0.195 107 Q C 0.534 176.546 176.000 0.020 0.000 0.971 107 Q CA 0.885 56.700 55.803 0.020 0.000 0.826 107 Q CB 0.280 29.033 28.738 0.025 0.000 0.896 107 Q HN 0.278 nan 8.270 nan 0.000 0.449 108 K N 0.545 120.958 120.400 0.021 0.000 2.581 108 K HA 0.239 4.558 4.320 -0.001 0.000 0.249 108 K C -1.588 175.021 176.600 0.015 0.000 0.966 108 K CA -0.435 55.862 56.287 0.018 0.000 0.811 108 K CB 1.621 34.135 32.500 0.023 0.000 1.223 108 K HN -0.111 nan 8.250 nan 0.000 0.438 109 K N 2.861 123.264 120.400 0.006 0.000 2.378 109 K HA 0.193 4.513 4.320 -0.001 0.000 0.288 109 K C -0.859 175.739 176.600 -0.004 0.000 1.057 109 K CA -0.135 56.153 56.287 0.002 0.000 0.971 109 K CB 0.970 33.467 32.500 -0.005 0.000 0.975 109 K HN 0.240 nan 8.250 nan 0.000 0.475 110 V N 4.472 124.387 119.914 0.001 0.000 2.482 110 V HA 0.051 4.170 4.120 -0.001 0.000 0.295 110 V C -0.193 175.897 176.094 -0.007 0.000 1.026 110 V CA -1.110 61.185 62.300 -0.008 0.000 0.856 110 V CB 1.630 33.458 31.823 0.009 0.000 1.001 110 V HN 0.833 nan 8.190 nan 0.000 0.424 111 D N 2.816 123.200 120.400 -0.027 0.000 2.451 111 D HA 0.148 4.787 4.640 -0.001 0.000 0.259 111 D C 1.155 177.458 176.300 0.006 0.000 1.201 111 D CA -0.688 53.308 54.000 -0.006 0.000 1.028 111 D CB 0.701 41.486 40.800 -0.024 0.000 1.095 111 D HN 0.301 nan 8.370 nan 0.000 0.539 112 F N 0.111 119.978 119.950 -0.137 0.000 2.126 112 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 112 F C 1.886 177.515 175.800 -0.285 0.000 1.096 112 F CA 1.579 59.468 58.000 -0.185 0.000 1.255 112 F CB -0.040 38.826 39.000 -0.222 0.000 0.997 112 F HN 0.119 nan 8.300 nan 0.000 0.479 113 V N -0.617 119.195 119.914 -0.170 0.000 2.307 113 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 113 V C 2.366 178.202 176.094 -0.431 0.000 1.045 113 V CA 2.066 64.084 62.300 -0.469 0.000 1.024 113 V CB -0.814 30.705 31.823 -0.505 0.000 0.651 113 V HN 0.336 nan 8.190 nan 0.000 0.449 114 S N 0.562 116.091 115.700 -0.285 0.000 2.442 114 S HA -0.067 4.403 4.470 -0.001 0.000 0.236 114 S C 1.674 176.101 174.600 -0.288 0.000 1.007 114 S CA 1.132 59.183 58.200 -0.248 0.000 0.965 114 S CB -0.246 62.864 63.200 -0.149 0.000 0.773 114 S HN 0.683 nan 8.310 nan 0.000 0.504 115 G N 0.656 109.283 108.800 -0.288 0.000 3.609 115 G HA2 0.390 4.349 3.960 -0.001 0.000 0.280 115 G HA3 0.390 4.349 3.960 -0.001 0.000 0.280 115 G C -0.257 174.381 174.900 -0.436 0.000 1.155 115 G CA -0.261 44.692 45.100 -0.245 0.000 0.876 115 G HN 0.216 nan 8.290 nan 0.000 0.535 116 L N 2.235 123.060 121.223 -0.663 0.000 2.265 116 L HA 0.432 4.771 4.340 -0.001 0.000 0.288 116 L C -0.634 175.767 176.870 -0.782 0.000 1.058 116 L CA -0.938 53.517 54.840 -0.642 0.000 0.809 116 L CB 0.350 42.019 42.059 -0.649 0.000 1.179 116 L HN 0.232 nan 8.230 nan 0.000 0.429 117 H N 2.871 121.647 119.070 -0.490 0.000 2.727 117 H HA 0.299 4.854 4.556 -0.001 0.000 0.330 117 H C -0.487 174.598 175.328 -0.405 0.000 0.986 117 H CA -0.700 54.907 56.048 -0.736 0.000 1.251 117 H CB 1.297 29.988 29.762 -1.785 0.000 1.493 117 H HN 0.408 nan 8.280 nan 0.000 0.515 118 T N 3.933 118.500 114.554 0.022 0.000 2.814 118 T HA 0.011 4.360 4.350 -0.001 0.000 0.297 118 T C 1.402 176.247 174.700 0.241 0.000 0.956 118 T CA -0.341 61.890 62.100 0.218 0.000 1.123 118 T CB 1.118 70.192 68.868 0.343 0.000 0.902 118 T HN 0.338 nan 8.240 nan 0.000 0.528 119 L N 3.870 125.164 121.223 0.118 0.000 2.130 119 L HA 0.302 4.641 4.340 -0.001 0.000 0.200 119 L C 0.846 177.788 176.870 0.119 0.000 1.075 119 L CA 1.220 56.139 54.840 0.131 0.000 0.768 119 L CB 0.136 42.069 42.059 -0.210 0.000 0.933 119 L HN 0.943 nan 8.230 nan 0.000 0.451 120 C N -2.922 116.367 119.300 -0.018 0.000 3.320 120 C HA 0.921 5.380 4.460 -0.001 0.000 0.335 120 C C -0.022 174.724 174.990 -0.407 0.000 1.430 120 C CA -0.209 58.765 59.018 -0.073 0.000 1.271 120 C CB 0.960 28.666 27.740 -0.057 0.000 1.609 120 C HN 0.681 nan 8.230 nan 0.000 0.457 121 G N -0.629 107.601 108.800 -0.950 0.000 2.342 121 G HA2 0.956 4.915 3.960 -0.001 0.000 0.297 121 G HA3 0.956 4.915 3.960 -0.001 0.000 0.297 121 G C -1.388 172.416 174.900 -1.827 0.000 1.313 121 G CA 0.219 44.423 45.100 -1.494 0.000 0.830 121 G HN 2.526 nan 8.290 nan 0.000 0.506 122 A N -1.693 120.325 122.820 -1.337 0.000 2.605 122 A HA 1.184 5.503 4.320 -0.001 0.000 0.294 122 A C 0.263 177.768 177.584 -0.132 0.000 1.062 122 A CA 0.759 52.313 52.037 -0.804 0.000 0.682 122 A CB 1.174 19.939 19.000 -0.392 0.000 1.278 122 A HN 2.931 nan 8.150 nan 0.000 0.410 123 G N 0.074 108.989 108.800 0.190 0.000 2.592 123 G HA2 0.397 4.356 3.960 -0.001 0.000 0.684 123 G HA3 0.397 4.356 3.960 -0.001 0.000 0.684 123 G C -0.986 174.211 174.900 0.495 0.000 1.291 123 G CA 0.120 45.406 45.100 0.309 0.000 0.891 123 G HN 1.532 nan 8.290 nan 0.000 0.544 124 D N -1.207 119.391 120.400 0.330 0.000 2.217 124 D HA 0.620 5.259 4.640 -0.001 0.000 0.243 124 D C 1.499 177.868 176.300 0.115 0.000 1.054 124 D CA -0.433 53.690 54.000 0.205 0.000 0.838 124 D CB 1.429 42.292 40.800 0.105 0.000 1.162 124 D HN 0.439 nan 8.370 nan 0.000 0.472 125 I N 2.918 123.406 120.570 -0.135 0.000 2.233 125 I HA -0.118 4.051 4.170 -0.001 0.000 0.243 125 I C 1.610 177.493 176.117 -0.391 0.000 1.093 125 I CA 0.888 61.852 61.300 -0.560 0.000 1.380 125 I CB 0.182 37.709 38.000 -0.788 0.000 1.067 125 I HN 0.415 nan 8.210 nan 0.000 0.413 126 K N -0.566 119.670 120.400 -0.273 0.000 2.504 126 K HA -0.031 4.288 4.320 -0.001 0.000 0.195 126 K C 1.764 178.285 176.600 -0.132 0.000 1.036 126 K CA 0.751 56.906 56.287 -0.220 0.000 0.984 126 K CB 0.035 32.424 32.500 -0.184 0.000 0.788 126 K HN 0.118 nan 8.250 nan 0.000 0.488 127 S N 0.660 116.309 115.700 -0.085 0.000 2.540 127 S HA 0.034 4.503 4.470 -0.001 0.000 0.218 127 S C -0.244 174.344 174.600 -0.019 0.000 0.977 127 S CA -0.177 58.001 58.200 -0.037 0.000 0.918 127 S CB -0.148 63.051 63.200 -0.002 0.000 0.806 127 S HN 0.291 nan 8.310 nan 0.000 0.496 128 N N 1.858 120.546 118.700 -0.021 0.000 2.747 128 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 128 N C -0.830 174.707 175.510 0.045 0.000 1.107 128 N CA 1.041 54.093 53.050 0.004 0.000 0.707 128 N CB -2.057 36.402 38.487 -0.046 0.000 1.054 128 N HN 0.571 nan 8.380 nan 0.000 0.555 129 N N -0.145 118.623 118.700 0.114 0.000 2.675 129 N HA 0.603 5.343 4.740 -0.001 0.000 0.254 129 N C -0.210 175.390 175.510 0.150 0.000 1.224 129 N CA 0.390 53.493 53.050 0.088 0.000 0.777 129 N CB 0.746 39.266 38.487 0.055 0.000 1.256 129 N HN 0.429 nan 8.380 nan 0.000 0.531 130 G N 0.719 109.557 108.800 0.064 0.000 2.321 130 G HA2 0.500 4.459 3.960 -0.001 0.000 0.296 130 G HA3 0.500 4.459 3.960 -0.001 0.000 0.296 130 G C -2.010 172.488 174.900 -0.670 0.000 1.287 130 G CA -0.396 44.626 45.100 -0.129 0.000 0.846 130 G HN 0.730 nan 8.290 nan 0.000 0.508 131 L N -3.657 117.032 121.223 -0.890 0.000 2.775 131 L HA 0.981 5.320 4.340 -0.001 0.000 0.263 131 L C -0.832 175.696 176.870 -0.570 0.000 1.017 131 L CA -0.945 53.423 54.840 -0.788 0.000 0.891 131 L CB 1.523 43.345 42.059 -0.396 0.000 1.482 131 L HN 2.021 nan 8.230 nan 0.000 0.410 132 A N 1.503 124.118 122.820 -0.342 0.000 2.547 132 A HA 0.854 5.173 4.320 -0.001 0.000 0.297 132 A C -1.380 175.986 177.584 -0.362 0.000 1.056 132 A CA -0.434 51.464 52.037 -0.232 0.000 0.688 132 A CB 1.669 20.731 19.000 0.103 0.000 1.282 132 A HN 0.694 nan 8.150 nan 0.000 0.400 133 I N 3.409 123.721 120.570 -0.431 0.000 2.378 133 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 133 I C -0.489 175.376 176.117 -0.419 0.000 0.992 133 I CA -0.420 60.660 61.300 -0.367 0.000 1.154 133 I CB 1.404 39.174 38.000 -0.384 0.000 1.315 133 I HN 0.660 nan 8.210 nan 0.000 0.448 134 H N 6.254 125.316 119.070 -0.014 0.000 2.731 134 H HA 0.569 5.124 4.556 -0.001 0.000 0.368 134 H C -0.833 174.433 175.328 -0.104 0.000 1.168 134 H CA -0.839 55.173 56.048 -0.060 0.000 1.181 134 H CB 2.865 32.597 29.762 -0.049 0.000 1.743 134 H HN 0.228 nan 8.280 nan 0.000 0.547 135 I N 2.764 123.265 120.570 -0.115 0.000 2.433 135 I HA 0.160 4.329 4.170 -0.001 0.000 0.292 135 I C -0.295 175.684 176.117 -0.230 0.000 1.001 135 I CA -0.837 60.273 61.300 -0.316 0.000 1.119 135 I CB 0.966 38.560 38.000 -0.677 0.000 1.289 135 I HN 0.416 nan 8.210 nan 0.000 0.438 136 F N 6.027 125.806 119.950 -0.285 0.000 2.427 136 F HA 0.796 5.323 4.527 -0.001 0.000 0.346 136 F C -0.937 174.756 175.800 -0.178 0.000 1.120 136 F CA -1.029 56.766 58.000 -0.342 0.000 1.033 136 F CB 0.898 39.527 39.000 -0.617 0.000 1.126 136 F HN 0.157 nan 8.300 nan 0.000 0.462 137 L N 5.963 127.205 121.223 0.032 0.000 2.415 137 L HA 0.639 4.979 4.340 -0.001 0.000 0.268 137 L C -0.679 176.241 176.870 0.083 0.000 0.984 137 L CA -0.502 54.360 54.840 0.035 0.000 0.853 137 L CB 1.368 43.433 42.059 0.009 0.000 1.215 137 L HN 1.088 nan 8.230 nan 0.000 0.419 138 C N 0.600 119.969 119.300 0.114 0.000 3.323 138 C HA 0.730 5.189 4.460 -0.001 0.000 0.324 138 C C 0.240 175.284 174.990 0.090 0.000 1.428 138 C CA -0.493 58.583 59.018 0.096 0.000 1.368 138 C CB 1.841 29.652 27.740 0.118 0.000 1.731 138 C HN 0.893 nan 8.230 nan 0.000 0.455 139 N N -1.508 117.229 118.700 0.061 0.000 1.986 139 N HA 0.247 4.986 4.740 -0.001 0.000 0.227 139 N C -0.504 175.019 175.510 0.022 0.000 1.387 139 N CA 0.019 53.098 53.050 0.048 0.000 0.810 139 N CB 0.574 39.086 38.487 0.042 0.000 1.140 139 N HN 0.805 nan 8.380 nan 0.000 0.504 140 T N -0.195 114.365 114.554 0.010 0.000 2.909 140 T HA 0.555 4.904 4.350 -0.001 0.000 0.299 140 T C -0.322 174.358 174.700 -0.034 0.000 1.073 140 T CA -0.532 61.558 62.100 -0.017 0.000 0.999 140 T CB 1.962 70.821 68.868 -0.015 0.000 1.098 140 T HN 0.044 nan 8.240 nan 0.000 0.477 144 N N 2.487 121.075 118.700 -0.186 0.000 2.740 144 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 144 N C -0.977 173.938 175.510 -0.992 0.000 1.062 144 N CA 1.280 54.040 53.050 -0.482 0.000 0.704 144 N CB -0.790 37.561 38.487 -0.225 0.000 0.968 144 N HN 0.617 nan 8.380 nan 0.000 0.547 145 R N 0.015 120.061 120.500 -0.757 0.000 2.522 145 R HA 0.504 4.843 4.340 -0.001 0.000 0.283 145 R C -0.480 175.745 176.300 -0.125 0.000 1.074 145 R CA -0.589 55.218 56.100 -0.489 0.000 0.925 145 R CB 1.268 31.430 30.300 -0.231 0.000 1.205 145 R HN 0.387 nan 8.270 nan 0.000 0.436 146 C N 1.731 121.076 119.300 0.075 0.000 2.822 146 C HA 0.843 5.302 4.460 -0.001 0.000 0.341 146 C C -1.168 173.934 174.990 0.186 0.000 1.301 146 C CA -0.963 58.197 59.018 0.237 0.000 1.706 146 C CB 1.526 29.491 27.740 0.376 0.000 2.178 146 C HN 0.734 nan 8.230 nan 0.000 0.481 147 F N 1.961 121.794 119.950 -0.196 0.000 2.578 147 F HA 0.767 5.293 4.527 -0.001 0.000 0.311 147 F C -0.991 174.767 175.800 -0.070 0.000 1.094 147 F CA -1.240 56.620 58.000 -0.233 0.000 0.923 147 F CB 1.753 40.459 39.000 -0.489 0.000 1.230 147 F HN 0.908 nan 8.300 nan 0.000 0.450 148 Y N 3.145 123.129 120.300 -0.528 0.000 2.534 148 Y HA 0.579 5.129 4.550 -0.001 0.000 0.345 148 Y C -1.657 173.902 175.900 -0.568 0.000 1.031 148 Y CA -1.253 56.626 58.100 -0.367 0.000 1.022 148 Y CB 1.391 39.799 38.460 -0.086 0.000 1.292 148 Y HN 0.587 nan 8.280 nan 0.000 0.459 149 N N 1.712 120.221 118.700 -0.318 0.000 2.501 149 N HA 0.251 4.991 4.740 -0.001 0.000 0.245 149 N C -0.361 175.026 175.510 -0.206 0.000 0.974 149 N CA -0.229 52.580 53.050 -0.402 0.000 0.941 149 N CB 1.635 39.781 38.487 -0.568 0.000 1.122 149 N HN 0.766 nan 8.380 nan 0.000 0.507 150 S N 1.746 117.304 115.700 -0.236 0.000 2.489 150 S HA -0.022 4.448 4.470 -0.001 0.000 0.228 150 S C 0.623 175.155 174.600 -0.113 0.000 0.995 150 S CA 0.427 58.586 58.200 -0.069 0.000 0.934 150 S CB 0.231 63.448 63.200 0.029 0.000 0.771 150 S HN 0.593 nan 8.310 nan 0.000 0.522 151 D N 0.572 120.853 120.400 -0.199 0.000 2.301 151 D HA 0.287 4.926 4.640 -0.001 0.000 0.206 151 D C 1.165 177.368 176.300 -0.162 0.000 0.979 151 D CA 0.641 54.497 54.000 -0.240 0.000 0.874 151 D CB 0.365 40.959 40.800 -0.343 0.000 0.968 151 D HN 0.456 nan 8.370 nan 0.000 0.510 152 G N -0.392 108.312 108.800 -0.161 0.000 2.348 152 G HA2 0.221 4.180 3.960 -0.001 0.000 0.296 152 G HA3 0.221 4.180 3.960 -0.001 0.000 0.296 152 G C -1.865 172.907 174.900 -0.213 0.000 1.258 152 G CA -0.706 44.320 45.100 -0.123 0.000 0.868 152 G HN -0.161 nan 8.290 nan 0.000 0.488 153 D N -0.299 120.010 120.400 -0.151 0.000 2.229 153 D HA 0.680 5.320 4.640 -0.001 0.000 0.249 153 D C -0.885 175.399 176.300 -0.028 0.000 1.027 153 D CA 0.162 54.114 54.000 -0.080 0.000 0.923 153 D CB 1.467 42.320 40.800 0.089 0.000 1.174 153 D HN 0.213 nan 8.370 nan 0.000 0.443 154 F N 0.871 120.906 119.950 0.141 0.000 2.493 154 F HA 0.363 4.889 4.527 -0.001 0.000 0.329 154 F C -0.137 175.671 175.800 0.014 0.000 1.126 154 F CA -1.114 56.950 58.000 0.106 0.000 0.937 154 F CB 1.556 40.586 39.000 0.050 0.000 1.146 154 F HN -0.038 nan 8.300 nan 0.000 0.442 155 L N 6.082 127.403 121.223 0.165 0.000 2.277 155 L HA 0.570 4.910 4.340 -0.001 0.000 0.284 155 L C -0.960 175.841 176.870 -0.115 0.000 1.028 155 L CA -0.387 54.327 54.840 -0.210 0.000 0.835 155 L CB 0.491 42.165 42.059 -0.641 0.000 1.215 155 L HN 0.555 nan 8.230 nan 0.000 0.425 156 I N 5.465 125.972 120.570 -0.104 0.000 2.353 156 I HA 0.296 4.465 4.170 -0.001 0.000 0.293 156 I C -0.523 175.602 176.117 0.013 0.000 0.992 156 I CA -0.676 60.634 61.300 0.017 0.000 1.268 156 I CB 1.734 39.710 38.000 -0.041 0.000 1.387 156 I HN 0.249 nan 8.210 nan 0.000 0.478 157 V N 7.991 128.001 119.914 0.160 0.000 2.305 157 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 157 V C -2.298 173.952 176.094 0.259 0.000 1.020 157 V CA -1.743 60.609 62.300 0.087 0.000 0.811 157 V CB 0.971 32.715 31.823 -0.131 0.000 1.031 157 V HN 0.556 nan 8.190 nan 0.000 0.439 158 P HA 0.177 nan 4.420 nan 0.000 0.271 158 P C 0.060 177.465 177.300 0.175 0.000 1.218 158 P CA 0.169 63.440 63.100 0.284 0.000 0.780 158 P CB 1.382 33.226 31.700 0.240 0.000 0.901 159 Q N 2.296 122.155 119.800 0.099 0.000 2.631 159 Q HA 0.120 4.460 4.340 -0.001 0.000 0.220 159 Q C -0.131 175.919 176.000 0.085 0.000 0.819 159 Q CA 0.774 56.648 55.803 0.119 0.000 0.914 159 Q CB 0.483 29.270 28.738 0.082 0.000 1.248 159 Q HN 0.380 nan 8.270 nan 0.000 0.629 160 K N 0.154 120.581 120.400 0.045 0.000 2.394 160 K HA 0.514 4.833 4.320 -0.001 0.000 0.260 160 K C -1.052 175.610 176.600 0.104 0.000 0.967 160 K CA 0.348 56.674 56.287 0.065 0.000 0.855 160 K CB 1.116 33.642 32.500 0.044 0.000 1.101 160 K HN 0.414 nan 8.250 nan 0.000 0.433 161 G N 2.727 111.600 108.800 0.121 0.000 3.055 161 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 161 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 161 G C -1.247 173.773 174.900 0.201 0.000 1.087 161 G CA -1.043 44.158 45.100 0.170 0.000 0.779 161 G HN 0.637 nan 8.290 nan 0.000 0.599 162 N N -0.244 118.589 118.700 0.221 0.000 2.503 162 N HA 0.575 5.314 4.740 -0.001 0.000 0.267 162 N C 0.457 176.156 175.510 0.315 0.000 1.214 162 N CA -0.112 53.067 53.050 0.214 0.000 0.959 162 N CB 0.859 39.407 38.487 0.101 0.000 1.142 162 N HN 0.558 nan 8.380 nan 0.000 0.455 163 L N 1.826 123.168 121.223 0.200 0.000 2.325 163 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 163 L C -0.652 176.269 176.870 0.085 0.000 1.004 163 L CA -1.020 53.885 54.840 0.107 0.000 0.823 163 L CB 1.419 43.467 42.059 -0.019 0.000 1.236 163 L HN 0.210 nan 8.230 nan 0.000 0.415 164 L N 5.835 127.100 121.223 0.070 0.000 2.262 164 L HA 0.543 4.882 4.340 -0.001 0.000 0.288 164 L C -0.549 176.167 176.870 -0.257 0.000 1.035 164 L CA 0.110 54.914 54.840 -0.060 0.000 0.820 164 L CB 0.771 42.847 42.059 0.029 0.000 1.204 164 L HN 0.378 nan 8.230 nan 0.000 0.424 165 I N 5.784 126.168 120.570 -0.310 0.000 2.362 165 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 165 I C -0.996 174.873 176.117 -0.414 0.000 0.994 165 I CA -0.668 60.469 61.300 -0.273 0.000 1.158 165 I CB 1.020 38.909 38.000 -0.185 0.000 1.315 165 I HN 0.476 nan 8.210 nan 0.000 0.451 166 Y N 4.265 124.418 120.300 -0.245 0.000 2.326 166 Y HA 0.458 5.007 4.550 -0.001 0.000 0.337 166 Y C 0.864 176.471 175.900 -0.489 0.000 1.023 166 Y CA -0.470 57.323 58.100 -0.512 0.000 1.143 166 Y CB 1.642 39.608 38.460 -0.823 0.000 1.183 166 Y HN 0.551 nan 8.280 nan 0.000 0.485 167 T N -1.810 112.649 114.554 -0.158 0.000 2.887 167 T HA 0.336 4.685 4.350 -0.001 0.000 0.292 167 T C 0.517 175.446 174.700 0.381 0.000 1.087 167 T CA -0.943 61.279 62.100 0.204 0.000 1.009 167 T CB 1.574 70.583 68.868 0.236 0.000 1.203 167 T HN 0.647 nan 8.240 nan 0.000 0.518 168 E N -0.140 120.383 120.200 0.539 0.000 2.265 168 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 168 E C 0.519 177.138 176.600 0.031 0.000 0.996 168 E CA 1.120 57.703 56.400 0.305 0.000 0.832 168 E CB -0.362 29.319 29.700 -0.032 0.000 0.756 168 E HN 0.653 nan 8.360 nan 0.000 0.491 169 F N -0.154 119.801 119.950 0.008 0.000 2.765 169 F HA 0.287 4.813 4.527 -0.001 0.000 0.302 169 F C 1.219 177.164 175.800 0.241 0.000 1.111 169 F CA 0.471 58.362 58.000 -0.182 0.000 1.359 169 F CB 0.741 39.352 39.000 -0.649 0.000 1.097 169 F HN -0.007 nan 8.300 nan 0.000 0.577 170 G N -0.028 109.020 108.800 0.412 0.000 2.334 170 G HA2 0.058 4.017 3.960 -0.001 0.000 0.315 170 G HA3 0.058 4.017 3.960 -0.001 0.000 0.315 170 G C -1.079 173.879 174.900 0.096 0.000 1.284 170 G CA -1.223 44.090 45.100 0.356 0.000 0.985 170 G HN 0.039 nan 8.290 nan 0.000 0.504 174 V N 5.040 124.948 119.914 -0.011 0.000 2.350 174 V HA 0.582 4.701 4.120 -0.001 0.000 0.285 174 V C -0.106 175.998 176.094 0.017 0.000 1.014 174 V CA -0.442 61.846 62.300 -0.020 0.000 0.831 174 V CB 1.320 33.118 31.823 -0.043 0.000 1.000 174 V HN 0.792 nan 8.190 nan 0.000 0.433 175 Q N 4.801 124.603 119.800 0.004 0.000 2.204 175 Q HA 0.483 4.822 4.340 -0.001 0.000 0.254 175 Q C -2.648 173.371 176.000 0.032 0.000 0.981 175 Q CA -2.219 53.596 55.803 0.020 0.000 0.897 175 Q CB 1.578 30.310 28.738 -0.010 0.000 1.273 175 Q HN 0.392 nan 8.270 nan 0.000 0.464 176 P HA -0.169 nan 4.420 nan 0.000 0.264 176 P C -0.062 177.258 177.300 0.034 0.000 1.183 176 P CA 0.884 64.023 63.100 0.065 0.000 0.763 176 P CB 0.284 32.027 31.700 0.072 0.000 0.807 177 N N -0.136 118.588 118.700 0.041 0.000 2.997 177 N HA -0.131 4.608 4.740 -0.001 0.000 0.214 177 N C -0.643 174.855 175.510 -0.019 0.000 0.904 177 N CA 0.476 53.535 53.050 0.014 0.000 1.021 177 N CB -0.387 38.096 38.487 -0.006 0.000 1.040 177 N HN 0.552 nan 8.380 nan 0.000 0.573 178 E N 0.288 120.480 120.200 -0.013 0.000 2.336 178 E HA 0.673 5.022 4.350 -0.001 0.000 0.267 178 E C -0.502 176.098 176.600 -0.001 0.000 0.906 178 E CA -0.762 55.615 56.400 -0.040 0.000 0.781 178 E CB 1.910 31.569 29.700 -0.069 0.000 1.261 178 E HN 0.306 nan 8.360 nan 0.000 0.436 179 I N -1.917 118.661 120.570 0.013 0.000 3.074 179 I HA 0.699 4.868 4.170 -0.001 0.000 0.310 179 I C -0.813 175.281 176.117 -0.038 0.000 1.153 179 I CA -0.823 60.459 61.300 -0.032 0.000 0.993 179 I CB 1.652 39.594 38.000 -0.097 0.000 1.237 179 I HN 0.704 nan 8.210 nan 0.000 0.443 180 C N 1.595 120.820 119.300 -0.124 0.000 2.994 180 C HA 0.919 5.378 4.460 -0.001 0.000 0.305 180 C C -0.846 173.947 174.990 -0.329 0.000 1.251 180 C CA -0.791 58.110 59.018 -0.194 0.000 1.478 180 C CB 1.053 28.678 27.740 -0.191 0.000 1.922 180 C HN 0.783 nan 8.230 nan 0.000 0.472 181 V N 2.627 122.200 119.914 -0.569 0.000 2.448 181 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 181 V C -0.254 175.533 176.094 -0.512 0.000 1.025 181 V CA -0.293 61.660 62.300 -0.578 0.000 0.859 181 V CB 1.575 32.872 31.823 -0.877 0.000 0.988 181 V HN 0.820 nan 8.190 nan 0.000 0.431 182 I N 4.909 125.294 120.570 -0.308 0.000 2.382 182 I HA 0.373 4.543 4.170 -0.001 0.000 0.285 182 I C 0.195 176.206 176.117 -0.177 0.000 1.007 182 I CA -0.425 60.684 61.300 -0.319 0.000 1.142 182 I CB 1.520 39.213 38.000 -0.512 0.000 1.289 182 I HN 0.628 nan 8.210 nan 0.000 0.453 183 Q N 4.900 124.553 119.800 -0.244 0.000 2.368 183 Q HA 0.318 4.657 4.340 -0.001 0.000 0.237 183 Q C 0.250 176.215 176.000 -0.057 0.000 0.987 183 Q CA -0.751 54.965 55.803 -0.145 0.000 0.896 183 Q CB 1.208 29.734 28.738 -0.353 0.000 1.241 183 Q HN 0.464 nan 8.270 nan 0.000 0.485 184 R N 0.447 121.011 120.500 0.107 0.000 2.500 184 R HA 0.048 4.387 4.340 -0.001 0.000 0.281 184 R C 0.287 176.691 176.300 0.174 0.000 0.953 184 R CA 1.371 57.539 56.100 0.114 0.000 1.108 184 R CB -0.433 29.970 30.300 0.173 0.000 0.901 184 R HN 0.871 nan 8.270 nan 0.000 0.410 188 F N -1.508 118.705 119.950 0.438 0.000 2.668 188 F HA 0.884 5.410 4.527 -0.001 0.000 0.309 188 F C -0.934 175.136 175.800 0.450 0.000 1.117 188 F CA -0.938 57.327 58.000 0.441 0.000 0.951 188 F CB 2.375 41.495 39.000 0.200 0.000 1.323 188 F HN 0.309 nan 8.300 nan 0.000 0.451 189 S N 1.596 117.552 115.700 0.427 0.000 2.541 189 S HA 0.823 5.292 4.470 -0.001 0.000 0.280 189 S C -1.430 173.284 174.600 0.190 0.000 1.112 189 S CA -0.654 57.706 58.200 0.267 0.000 0.925 189 S CB 1.282 64.725 63.200 0.405 0.000 1.067 189 S HN 0.654 nan 8.310 nan 0.000 0.479 190 I N 3.056 123.645 120.570 0.031 0.000 2.466 190 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 190 I C -1.120 174.956 176.117 -0.067 0.000 1.026 190 I CA -0.814 60.437 61.300 -0.083 0.000 1.078 190 I CB 2.100 39.872 38.000 -0.379 0.000 1.249 190 I HN 0.467 nan 8.210 nan 0.000 0.429 191 D N 5.504 125.852 120.400 -0.086 0.000 2.177 191 D HA 0.479 5.118 4.640 -0.001 0.000 0.247 191 D C -0.256 175.771 176.300 -0.454 0.000 1.063 191 D CA -0.033 53.831 54.000 -0.226 0.000 0.867 191 D CB 2.235 42.905 40.800 -0.216 0.000 1.168 191 D HN 0.289 nan 8.370 nan 0.000 0.445 192 V N -0.785 118.830 119.914 -0.499 0.000 3.103 192 V HA 0.634 4.753 4.120 -0.001 0.000 0.318 192 V C -0.216 175.448 176.094 -0.718 0.000 1.114 192 V CA -0.672 61.365 62.300 -0.439 0.000 1.020 192 V CB 1.636 33.411 31.823 -0.081 0.000 1.085 192 V HN 0.440 nan 8.190 nan 0.000 0.446 193 F N 0.311 120.290 119.950 0.047 0.000 2.838 193 F HA 0.488 5.014 4.527 -0.001 0.000 0.329 193 F C 0.593 176.417 175.800 0.040 0.000 1.116 193 F CA 0.225 58.247 58.000 0.037 0.000 1.155 193 F CB 0.430 39.446 39.000 0.026 0.000 1.106 193 F HN 0.879 nan 8.300 nan 0.000 0.538 194 E N -1.389 118.912 120.200 0.168 0.000 2.368 194 E HA 0.169 4.518 4.350 -0.001 0.000 0.267 194 E C -1.265 175.395 176.600 0.100 0.000 1.216 194 E CA -1.133 55.342 56.400 0.124 0.000 0.891 194 E CB 0.550 30.329 29.700 0.130 0.000 1.524 194 E HN 0.045 nan 8.360 nan 0.000 0.445 195 E N 0.859 121.108 120.200 0.082 0.000 2.498 195 E HA 0.148 4.497 4.350 -0.001 0.000 0.252 195 E C -0.821 175.834 176.600 0.091 0.000 1.025 195 E CA 0.659 57.104 56.400 0.075 0.000 0.938 195 E CB 0.694 30.429 29.700 0.058 0.000 0.947 195 E HN 0.244 nan 8.360 nan 0.000 0.478 196 T N 3.990 118.611 114.554 0.112 0.000 2.823 196 T HA 0.469 4.818 4.350 -0.001 0.000 0.279 196 T C -0.261 174.497 174.700 0.097 0.000 0.998 196 T CA -0.679 61.513 62.100 0.153 0.000 0.994 196 T CB 1.324 70.342 68.868 0.249 0.000 0.960 196 T HN 0.345 nan 8.240 nan 0.000 0.448 197 R N 1.168 121.656 120.500 -0.021 0.000 2.651 197 R HA 0.728 5.067 4.340 -0.001 0.000 0.278 197 R C -0.812 175.085 176.300 -0.672 0.000 1.010 197 R CA -0.504 55.407 56.100 -0.316 0.000 0.896 197 R CB 1.681 31.872 30.300 -0.182 0.000 1.211 197 R HN 0.889 nan 8.270 nan 0.000 0.456 198 G N 1.689 109.611 108.800 -1.464 0.000 2.548 198 G HA2 0.400 4.359 3.960 -0.001 0.000 0.301 198 G HA3 0.400 4.359 3.960 -0.001 0.000 0.301 198 G C -2.158 172.071 174.900 -1.120 0.000 1.349 198 G CA -0.596 43.679 45.100 -1.375 0.000 0.792 198 G HN 0.366 nan 8.290 nan 0.000 0.481 199 Y N -0.993 119.220 120.300 -0.144 0.000 2.485 199 Y HA 0.776 5.326 4.550 -0.001 0.000 0.345 199 Y C 0.236 176.323 175.900 0.312 0.000 0.998 199 Y CA -0.893 57.286 58.100 0.131 0.000 1.059 199 Y CB 2.436 41.096 38.460 0.334 0.000 1.234 199 Y HN 0.343 nan 8.280 nan 0.000 0.461 200 I N 3.506 124.350 120.570 0.458 0.000 2.499 200 I HA 0.251 4.421 4.170 -0.001 0.000 0.288 200 I C -1.493 174.718 176.117 0.157 0.000 1.048 200 I CA -0.866 60.618 61.300 0.306 0.000 1.062 200 I CB 2.039 40.169 38.000 0.217 0.000 1.238 200 I HN 0.352 nan 8.210 nan 0.000 0.426 201 L N 6.971 128.115 121.223 -0.132 0.000 2.262 201 L HA 0.448 4.787 4.340 -0.001 0.000 0.288 201 L C -0.167 176.742 176.870 0.064 0.000 1.035 201 L CA 0.223 54.806 54.840 -0.428 0.000 0.820 201 L CB 0.925 42.287 42.059 -1.161 0.000 1.204 201 L HN 0.604 nan 8.230 nan 0.000 0.424 202 E N 4.719 125.014 120.200 0.158 0.000 2.151 202 E HA 0.554 4.903 4.350 -0.001 0.000 0.275 202 E C -1.360 175.239 176.600 -0.001 0.000 0.936 202 E CA -0.845 55.726 56.400 0.286 0.000 0.777 202 E CB 1.534 31.583 29.700 0.581 0.000 1.108 202 E HN 0.567 nan 8.360 nan 0.000 0.401 203 V N 2.357 122.241 119.914 -0.050 0.000 2.495 203 V HA 0.440 4.559 4.120 -0.001 0.000 0.298 203 V C -0.798 175.257 176.094 -0.066 0.000 1.031 203 V CA -0.858 61.315 62.300 -0.212 0.000 0.871 203 V CB 0.675 32.286 31.823 -0.354 0.000 0.988 203 V HN 0.596 nan 8.190 nan 0.000 0.432 204 Y N 3.553 123.783 120.300 -0.117 0.000 2.436 204 Y HA 0.494 5.044 4.550 -0.001 0.000 0.343 204 Y C 1.674 177.471 175.900 -0.172 0.000 1.008 204 Y CA -0.030 57.996 58.100 -0.124 0.000 1.241 204 Y CB 1.195 39.615 38.460 -0.067 0.000 1.153 204 Y HN 1.154 nan 8.280 nan 0.000 0.521 205 G N 2.224 110.994 108.800 -0.050 0.000 2.180 205 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.263 205 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.263 205 G C -0.199 174.529 174.900 -0.287 0.000 0.989 205 G CA 0.490 45.495 45.100 -0.158 0.000 0.692 205 G HN 0.775 nan 8.290 nan 0.000 0.526 206 V N -4.359 115.336 119.914 -0.365 0.000 3.141 206 V HA 0.942 5.061 4.120 -0.001 0.000 0.312 206 V C -0.172 175.539 176.094 -0.638 0.000 1.157 206 V CA -1.652 60.370 62.300 -0.464 0.000 1.041 206 V CB 2.056 33.712 31.823 -0.278 0.000 1.071 206 V HN 0.316 nan 8.190 nan 0.000 0.441 207 H N 0.066 119.036 119.070 -0.166 0.000 2.679 207 H HA 0.601 5.156 4.556 -0.001 0.000 0.367 207 H C -1.220 174.012 175.328 -0.160 0.000 1.162 207 H CA -0.839 55.125 56.048 -0.140 0.000 1.181 207 H CB 1.767 31.551 29.762 0.036 0.000 1.693 207 H HN 0.654 nan 8.280 nan 0.000 0.538 208 F N 0.963 121.081 119.950 0.279 0.000 2.429 208 F HA 0.229 4.755 4.527 -0.001 0.000 0.348 208 F C 1.007 176.993 175.800 0.310 0.000 1.109 208 F CA 0.238 58.387 58.000 0.248 0.000 1.232 208 F CB 0.865 40.028 39.000 0.272 0.000 1.157 208 F HN 0.368 nan 8.300 nan 0.000 0.564 209 E N 1.656 122.082 120.200 0.375 0.000 2.392 209 E HA 0.476 4.825 4.350 -0.001 0.000 0.269 209 E C -1.202 175.359 176.600 -0.065 0.000 0.924 209 E CA -1.079 55.462 56.400 0.236 0.000 0.784 209 E CB 2.318 32.114 29.700 0.160 0.000 1.292 209 E HN 0.394 nan 8.360 nan 0.000 0.447 210 L N 3.226 124.234 121.223 -0.358 0.000 2.349 210 L HA 0.296 4.636 4.340 -0.001 0.000 0.275 210 L C -1.891 174.898 176.870 -0.134 0.000 1.115 210 L CA -1.740 52.856 54.840 -0.407 0.000 0.820 210 L CB 0.246 41.957 42.059 -0.580 0.000 1.135 210 L HN 0.270 nan 8.230 nan 0.000 0.445 211 P HA 0.030 nan 4.420 nan 0.000 0.271 211 P C -0.981 176.307 177.300 -0.020 0.000 1.216 211 P CA -0.458 62.637 63.100 -0.009 0.000 0.776 211 P CB 0.692 32.406 31.700 0.023 0.000 0.881 212 D N 2.038 122.437 120.400 -0.003 0.000 2.443 212 D HA 0.016 4.655 4.640 -0.001 0.000 0.239 212 D C 1.446 177.742 176.300 -0.007 0.000 1.136 212 D CA 0.114 54.112 54.000 -0.004 0.000 0.879 212 D CB 0.836 41.640 40.800 0.006 0.000 1.195 212 D HN 0.338 nan 8.370 nan 0.000 0.443 213 L N 1.713 122.928 121.223 -0.015 0.000 2.492 213 L HA 0.087 4.426 4.340 -0.001 0.000 0.223 213 L C 1.784 178.644 176.870 -0.016 0.000 1.132 213 L CA 0.401 55.229 54.840 -0.020 0.000 0.850 213 L CB -0.552 41.488 42.059 -0.030 0.000 0.966 213 L HN 0.663 nan 8.230 nan 0.000 0.454 214 G N 1.322 110.117 108.800 -0.008 0.000 2.611 214 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.301 214 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.301 214 G C -1.450 173.443 174.900 -0.011 0.000 1.233 214 G CA 0.293 45.389 45.100 -0.006 0.000 0.993 214 G HN 0.214 nan 8.290 nan 0.000 0.553 215 P HA 0.084 nan 4.420 nan 0.000 0.220 215 P C 2.053 179.340 177.300 -0.022 0.000 1.148 215 P CA 1.241 64.331 63.100 -0.017 0.000 0.803 215 P CB -0.086 31.603 31.700 -0.019 0.000 0.782 216 I N -1.952 118.601 120.570 -0.028 0.000 2.335 216 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 216 I C 1.746 177.845 176.117 -0.030 0.000 1.129 216 I CA 1.475 62.753 61.300 -0.036 0.000 1.402 216 I CB -1.012 36.960 38.000 -0.046 0.000 1.069 216 I HN 0.136 nan 8.210 nan 0.000 0.424 217 G N 0.317 109.103 108.800 -0.023 0.000 2.754 217 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.241 217 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.241 217 G C 0.596 175.487 174.900 -0.016 0.000 1.281 217 G CA 0.193 45.283 45.100 -0.017 0.000 0.971 217 G HN 0.399 nan 8.290 nan 0.000 0.569 218 A N 0.020 122.831 122.820 -0.014 0.000 2.288 218 A HA 0.552 4.871 4.320 -0.001 0.000 0.216 218 A C 0.761 178.337 177.584 -0.013 0.000 1.199 218 A CA 1.239 53.270 52.037 -0.009 0.000 0.891 218 A CB -0.004 18.995 19.000 -0.002 0.000 0.923 218 A HN 0.688 nan 8.150 nan 0.000 0.500 219 N N -1.058 117.629 118.700 -0.023 0.000 2.329 219 N HA 0.547 5.286 4.740 -0.001 0.000 0.282 219 N C -0.350 175.127 175.510 -0.055 0.000 1.198 219 N CA 0.362 53.394 53.050 -0.029 0.000 0.790 219 N CB 2.242 40.718 38.487 -0.018 0.000 1.579 219 N HN 0.502 nan 8.380 nan 0.000 0.475 220 G N -0.119 108.632 108.800 -0.082 0.000 2.347 220 G HA2 0.164 4.123 3.960 -0.001 0.000 0.477 220 G HA3 0.164 4.123 3.960 -0.001 0.000 0.477 220 G C -0.208 174.545 174.900 -0.246 0.000 1.349 220 G CA -0.468 44.548 45.100 -0.141 0.000 1.000 220 G HN 0.614 nan 8.290 nan 0.000 0.605 221 L N -1.421 119.530 121.223 -0.454 0.000 6.032 221 L HA -0.231 4.108 4.340 -0.001 0.000 0.053 221 L C 1.675 178.062 176.870 -0.805 0.000 2.286 221 L CA 1.459 55.718 54.840 -0.968 0.000 1.682 221 L CB -1.581 40.207 42.059 -0.451 0.000 2.737 221 L HN 2.358 nan 8.230 nan 0.000 0.986 222 A N 1.890 124.501 122.820 -0.348 0.000 2.506 222 A HA 0.395 4.714 4.320 -0.001 0.000 0.320 222 A C 0.037 177.668 177.584 0.078 0.000 1.424 222 A CA -0.319 51.700 52.037 -0.029 0.000 1.044 222 A CB -0.371 18.634 19.000 0.009 0.000 1.140 222 A HN 0.427 nan 8.150 nan 0.000 0.538 223 N N 3.468 122.221 118.700 0.089 0.000 2.492 223 N HA 0.085 4.824 4.740 -0.001 0.000 0.262 223 N C -1.768 173.905 175.510 0.272 0.000 1.202 223 N CA -1.145 51.975 53.050 0.116 0.000 0.926 223 N CB 0.992 39.524 38.487 0.075 0.000 1.078 223 N HN 0.282 nan 8.380 nan 0.000 0.454 224 P HA -0.159 nan 4.420 nan 0.000 0.216 224 P C 1.284 178.811 177.300 0.379 0.000 1.150 224 P CA 1.294 64.574 63.100 0.301 0.000 0.843 224 P CB 0.266 32.057 31.700 0.152 0.000 0.787 225 R N -0.036 120.610 120.500 0.244 0.000 2.152 225 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 225 R C 1.015 177.434 176.300 0.198 0.000 1.117 225 R CA 1.445 57.661 56.100 0.193 0.000 0.981 225 R CB -0.525 29.849 30.300 0.124 0.000 0.870 225 R HN 0.098 nan 8.270 nan 0.000 0.451 226 D N -0.451 120.076 120.400 0.213 0.000 2.349 226 D HA -0.032 4.607 4.640 -0.001 0.000 0.224 226 D C -0.508 175.840 176.300 0.081 0.000 1.029 226 D CA 0.477 54.540 54.000 0.106 0.000 0.879 226 D CB 0.053 40.904 40.800 0.084 0.000 0.906 226 D HN 0.096 nan 8.370 nan 0.000 0.528 227 F N 0.968 121.079 119.950 0.269 0.000 2.420 227 F HA 0.291 4.817 4.527 -0.001 0.000 0.352 227 F C 0.636 176.534 175.800 0.162 0.000 1.108 227 F CA -0.484 57.681 58.000 0.275 0.000 1.162 227 F CB 0.890 40.038 39.000 0.247 0.000 1.118 227 F HN -0.353 nan 8.300 nan 0.000 0.510 228 L N 5.436 126.798 121.223 0.231 0.000 2.322 228 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 228 L C -0.656 176.318 176.870 0.173 0.000 1.014 228 L CA -0.724 54.175 54.840 0.098 0.000 0.815 228 L CB 1.722 43.627 42.059 -0.257 0.000 1.247 228 L HN 0.474 nan 8.230 nan 0.000 0.421 229 I N 4.623 125.355 120.570 0.271 0.000 2.441 229 I HA 0.401 4.570 4.170 -0.001 0.000 0.295 229 I C -2.082 174.310 176.117 0.458 0.000 0.994 229 I CA -1.990 59.497 61.300 0.313 0.000 1.144 229 I CB 2.069 40.244 38.000 0.292 0.000 1.314 229 I HN 0.361 nan 8.210 nan 0.000 0.445 230 P HA 0.131 nan 4.420 nan 0.000 0.269 230 P C -0.659 176.925 177.300 0.473 0.000 1.209 230 P CA -0.023 63.324 63.100 0.411 0.000 0.776 230 P CB 0.475 32.349 31.700 0.291 0.000 0.876 231 I N -1.254 119.503 120.570 0.313 0.000 2.499 231 I HA 0.612 4.781 4.170 -0.001 0.000 0.296 231 I C 0.255 176.634 176.117 0.436 0.000 0.992 231 I CA -1.423 60.074 61.300 0.328 0.000 1.297 231 I CB 1.343 39.431 38.000 0.147 0.000 1.410 231 I HN 0.260 nan 8.210 nan 0.000 0.507 232 A N 5.202 128.302 122.820 0.467 0.000 2.587 232 A HA 0.141 4.460 4.320 -0.001 0.000 0.235 232 A C -0.877 176.986 177.584 0.465 0.000 1.044 232 A CA 0.507 52.855 52.037 0.519 0.000 0.754 232 A CB -0.361 18.794 19.000 0.257 0.000 0.968 232 A HN 0.920 nan 8.150 nan 0.000 0.509 233 W N 3.793 125.256 121.300 0.271 0.000 3.624 233 W HA 0.546 5.205 4.660 -0.001 0.000 0.312 233 W C -1.526 175.141 176.519 0.246 0.000 1.203 233 W CA -0.775 56.681 57.345 0.184 0.000 1.225 233 W CB 0.926 30.452 29.460 0.110 0.000 1.321 233 W HN 0.860 nan 8.180 nan 0.000 0.506 234 Y N 2.378 122.202 120.300 -0.794 0.000 2.634 234 Y HA 0.825 5.374 4.550 -0.001 0.000 0.340 234 Y C -1.114 174.081 175.900 -1.175 0.000 1.058 234 Y CA -1.415 56.212 58.100 -0.789 0.000 1.081 234 Y CB 1.819 40.079 38.460 -0.333 0.000 1.295 234 Y HN 0.535 nan 8.280 nan 0.000 0.487 235 E N 0.745 120.570 120.200 -0.625 0.000 2.290 235 E HA 0.254 4.603 4.350 -0.001 0.000 0.274 235 E C -1.969 174.613 176.600 -0.030 0.000 0.889 235 E CA -0.922 55.212 56.400 -0.443 0.000 0.760 235 E CB 2.189 31.686 29.700 -0.337 0.000 1.206 235 E HN 0.580 nan 8.360 nan 0.000 0.419 236 D N 3.125 123.552 120.400 0.044 0.000 2.518 236 D HA 0.176 4.815 4.640 -0.001 0.000 0.230 236 D C -1.026 175.282 176.300 0.012 0.000 1.138 236 D CA -0.441 53.596 54.000 0.062 0.000 0.964 236 D CB 0.333 41.201 40.800 0.114 0.000 1.011 236 D HN 0.463 nan 8.370 nan 0.000 0.517 237 R N 2.658 123.152 120.500 -0.009 0.000 2.388 237 R HA 0.206 4.545 4.340 -0.001 0.000 0.314 237 R C -0.398 175.901 176.300 -0.002 0.000 0.959 237 R CA -0.743 55.358 56.100 0.001 0.000 0.851 237 R CB 0.992 31.302 30.300 0.016 0.000 1.168 237 R HN 0.233 nan 8.270 nan 0.000 0.472 238 Q N 3.492 123.297 119.800 0.008 0.000 2.327 238 Q HA 0.181 4.521 4.340 -0.001 0.000 0.254 238 Q C -1.246 174.772 176.000 0.030 0.000 0.952 238 Q CA -0.006 55.803 55.803 0.010 0.000 0.884 238 Q CB 1.602 30.344 28.738 0.008 0.000 1.224 238 Q HN 0.473 nan 8.270 nan 0.000 0.422 239 V N 6.777 126.716 119.914 0.042 0.000 2.325 239 V HA 0.284 4.403 4.120 -0.001 0.000 0.280 239 V C -2.243 173.876 176.094 0.041 0.000 1.016 239 V CA -1.736 60.603 62.300 0.065 0.000 0.818 239 V CB 1.389 33.293 31.823 0.135 0.000 1.019 239 V HN 0.727 nan 8.190 nan 0.000 0.434 240 P HA 0.237 nan 4.420 nan 0.000 0.264 240 P C 1.078 178.385 177.300 0.011 0.000 1.193 240 P CA 1.383 64.492 63.100 0.015 0.000 0.763 240 P CB 0.722 32.429 31.700 0.012 0.000 0.810 241 G N 2.295 111.099 108.800 0.006 0.000 2.199 241 G HA2 0.033 3.992 3.960 -0.001 0.000 0.254 241 G HA3 0.033 3.992 3.960 -0.001 0.000 0.254 241 G C 0.441 175.340 174.900 -0.001 0.000 0.982 241 G CA 0.117 45.217 45.100 -0.001 0.000 0.632 241 G HN 1.062 nan 8.290 nan 0.000 0.529 242 G N -1.392 107.417 108.800 0.015 0.000 3.039 242 G HA2 0.217 4.176 3.960 -0.001 0.000 0.686 242 G HA3 0.217 4.176 3.960 -0.001 0.000 0.686 242 G C -0.453 174.475 174.900 0.047 0.000 1.066 242 G CA 0.158 45.276 45.100 0.031 0.000 0.774 242 G HN 1.771 nan 8.290 nan 0.000 0.591 243 Y N 1.841 122.117 120.300 -0.041 0.000 2.304 243 Y HA 0.613 5.162 4.550 -0.001 0.000 0.328 243 Y C 0.915 176.787 175.900 -0.048 0.000 1.123 243 Y CA 0.441 58.514 58.100 -0.045 0.000 1.218 243 Y CB 1.395 39.816 38.460 -0.065 0.000 1.207 243 Y HN 0.632 nan 8.280 nan 0.000 0.495 244 T N 6.218 120.598 114.554 -0.290 0.000 2.758 244 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 244 T C -0.955 173.741 174.700 -0.007 0.000 0.981 244 T CA -0.594 61.443 62.100 -0.104 0.000 0.965 244 T CB 0.729 69.522 68.868 -0.124 0.000 0.927 244 T HN 0.410 nan 8.240 nan 0.000 0.448 245 V N 5.645 125.631 119.914 0.121 0.000 2.350 245 V HA 0.352 4.471 4.120 -0.001 0.000 0.276 245 V C 0.059 176.320 176.094 0.278 0.000 1.028 245 V CA -0.868 61.563 62.300 0.217 0.000 0.860 245 V CB 0.784 32.712 31.823 0.174 0.000 0.990 245 V HN 0.726 nan 8.190 nan 0.000 0.453 246 I N 4.568 125.310 120.570 0.287 0.000 2.396 246 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 246 I C 0.071 176.352 176.117 0.272 0.000 0.999 246 I CA -0.083 61.401 61.300 0.306 0.000 1.310 246 I CB 1.437 39.611 38.000 0.289 0.000 1.404 246 I HN 0.581 nan 8.210 nan 0.000 0.496 247 N N 5.568 124.338 118.700 0.117 0.000 2.399 247 N HA 0.175 4.914 4.740 -0.001 0.000 0.284 247 N C -0.805 174.624 175.510 -0.135 0.000 1.025 247 N CA -0.551 52.279 53.050 -0.368 0.000 0.885 247 N CB 1.695 39.831 38.487 -0.585 0.000 1.339 247 N HN 0.481 nan 8.380 nan 0.000 0.487 248 K N 3.948 124.197 120.400 -0.251 0.000 2.263 248 K HA 0.137 4.456 4.320 -0.001 0.000 0.282 248 K C -1.472 175.071 176.600 -0.094 0.000 1.089 248 K CA -0.422 55.840 56.287 -0.043 0.000 0.907 248 K CB 0.181 32.702 32.500 0.036 0.000 1.148 248 K HN 0.509 nan 8.250 nan 0.000 0.470 249 Y N 3.882 124.129 120.300 -0.087 0.000 2.326 249 Y HA 0.117 4.666 4.550 -0.001 0.000 0.331 249 Y C -0.482 175.370 175.900 -0.080 0.000 0.962 249 Y CA -0.222 57.791 58.100 -0.144 0.000 1.167 249 Y CB 1.158 39.468 38.460 -0.250 0.000 1.148 249 Y HN 0.823 nan 8.280 nan 0.000 0.463 250 Q N 4.621 123.975 119.800 -0.743 0.000 2.453 250 Q HA -0.269 4.070 4.340 -0.001 0.000 0.294 250 Q C 1.117 176.801 176.000 -0.525 0.000 1.295 250 Q CA 1.205 56.599 55.803 -0.682 0.000 0.853 250 Q CB -1.508 26.780 28.738 -0.749 0.000 1.193 250 Q HN 1.373 nan 8.270 nan 0.000 0.461 251 G N -1.225 107.314 108.800 -0.435 0.000 2.205 251 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 251 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 251 G C 0.149 175.013 174.900 -0.059 0.000 0.980 251 G CA 0.739 45.630 45.100 -0.348 0.000 0.632 251 G HN 0.216 nan 8.290 nan 0.000 0.533 252 K N -0.096 120.282 120.400 -0.036 0.000 2.139 252 K HA 0.723 5.042 4.320 -0.001 0.000 0.243 252 K C 0.165 176.654 176.600 -0.184 0.000 0.983 252 K CA -0.711 55.520 56.287 -0.093 0.000 0.890 252 K CB 1.719 34.159 32.500 -0.100 0.000 1.090 252 K HN 0.191 nan 8.250 nan 0.000 0.445 253 L N 2.116 123.099 121.223 -0.401 0.000 2.317 253 L HA 0.510 4.850 4.340 -0.001 0.000 0.281 253 L C -0.690 175.768 176.870 -0.687 0.000 1.024 253 L CA -0.667 53.980 54.840 -0.322 0.000 0.810 253 L CB 0.481 42.434 42.059 -0.176 0.000 1.240 253 L HN 0.415 nan 8.230 nan 0.000 0.427 254 F N 1.034 120.992 119.950 0.014 0.000 2.603 254 F HA 0.756 5.282 4.527 -0.001 0.000 0.317 254 F C 0.036 175.951 175.800 0.193 0.000 1.066 254 F CA -0.746 57.299 58.000 0.075 0.000 0.941 254 F CB 2.098 41.089 39.000 -0.015 0.000 1.291 254 F HN 0.387 nan 8.300 nan 0.000 0.472 255 A N 1.296 124.365 122.820 0.416 0.000 2.356 255 A HA 0.909 5.229 4.320 -0.001 0.000 0.310 255 A C -1.453 176.258 177.584 0.211 0.000 1.075 255 A CA -0.607 51.599 52.037 0.283 0.000 0.746 255 A CB 1.081 20.152 19.000 0.119 0.000 1.221 255 A HN 1.051 nan 8.150 nan 0.000 0.443 256 A N 2.988 125.824 122.820 0.026 0.000 2.343 256 A HA 0.714 5.033 4.320 -0.001 0.000 0.308 256 A C -0.490 177.018 177.584 -0.128 0.000 1.092 256 A CA -0.711 51.160 52.037 -0.276 0.000 0.751 256 A CB 0.989 19.330 19.000 -1.098 0.000 1.203 256 A HN 0.610 nan 8.150 nan 0.000 0.452 257 K N 1.922 122.279 120.400 -0.072 0.000 2.174 257 K HA 0.444 4.763 4.320 -0.001 0.000 0.275 257 K C -0.096 176.500 176.600 -0.008 0.000 1.015 257 K CA -0.142 56.133 56.287 -0.020 0.000 0.933 257 K CB 1.411 33.902 32.500 -0.016 0.000 1.025 257 K HN 0.953 nan 8.250 nan 0.000 0.463 258 Q N -0.430 119.387 119.800 0.028 0.000 2.501 258 Q HA 0.254 4.594 4.340 -0.001 0.000 0.288 258 Q C -0.340 175.671 176.000 0.018 0.000 1.051 258 Q CA -0.736 55.073 55.803 0.011 0.000 0.788 258 Q CB 1.167 29.899 28.738 -0.010 0.000 1.469 258 Q HN 0.375 nan 8.270 nan 0.000 0.416 259 D N -0.070 120.321 120.400 -0.015 0.000 2.234 259 D HA -0.005 4.634 4.640 -0.001 0.000 0.205 259 D C 0.505 176.797 176.300 -0.013 0.000 0.962 259 D CA 1.134 55.128 54.000 -0.011 0.000 0.855 259 D CB 0.591 41.376 40.800 -0.025 0.000 0.951 259 D HN 0.423 nan 8.370 nan 0.000 0.500 260 V N -2.979 116.900 119.914 -0.059 0.000 3.126 260 V HA 0.553 4.672 4.120 -0.001 0.000 0.314 260 V C 0.038 175.973 176.094 -0.265 0.000 1.138 260 V CA -0.979 61.260 62.300 -0.102 0.000 1.034 260 V CB 1.229 32.989 31.823 -0.105 0.000 1.075 260 V HN -0.064 nan 8.190 nan 0.000 0.442 261 S N 1.988 117.484 115.700 -0.340 0.000 2.562 261 S HA 0.342 4.812 4.470 -0.001 0.000 0.281 261 S C -0.972 173.224 174.600 -0.673 0.000 1.333 261 S CA -0.299 57.453 58.200 -0.747 0.000 1.052 261 S CB 0.911 63.903 63.200 -0.346 0.000 0.884 261 S HN 0.863 nan 8.310 nan 0.000 0.506 262 P HA 0.022 nan 4.420 nan 0.000 0.233 262 P C 0.057 176.997 177.300 -0.601 0.000 1.167 262 P CA 0.696 63.336 63.100 -0.766 0.000 0.770 262 P CB -0.163 30.998 31.700 -0.897 0.000 0.837 263 F N 2.070 121.946 119.950 -0.122 0.000 2.733 263 F HA 0.166 4.692 4.527 -0.001 0.000 0.344 263 F C 0.951 176.732 175.800 -0.032 0.000 1.179 263 F CA -0.763 57.250 58.000 0.021 0.000 1.316 263 F CB -0.934 38.208 39.000 0.237 0.000 1.577 263 F HN -0.018 nan 8.300 nan 0.000 0.591 264 N N -0.687 118.028 118.700 0.026 0.000 2.458 264 N HA 0.113 4.852 4.740 -0.001 0.000 0.274 264 N C -0.825 174.684 175.510 -0.000 0.000 1.242 264 N CA -0.111 52.948 53.050 0.015 0.000 0.904 264 N CB -0.043 38.413 38.487 -0.053 0.000 1.206 264 N HN 0.072 nan 8.380 nan 0.000 0.510 265 V N 1.182 121.137 119.914 0.067 0.000 2.368 265 V HA 0.128 4.248 4.120 -0.001 0.000 0.266 265 V C 1.338 177.496 176.094 0.108 0.000 1.045 265 V CA -0.542 61.797 62.300 0.064 0.000 0.899 265 V CB 1.130 32.981 31.823 0.046 0.000 1.006 265 V HN 0.102 nan 8.190 nan 0.000 0.470 266 V N 3.990 123.891 119.914 -0.022 0.000 2.488 266 V HA 0.165 4.284 4.120 -0.001 0.000 0.246 266 V C 0.998 177.125 176.094 0.054 0.000 1.046 266 V CA 1.709 63.934 62.300 -0.125 0.000 1.053 266 V CB -0.181 31.407 31.823 -0.392 0.000 0.679 266 V HN 0.916 nan 8.190 nan 0.000 0.458 267 A N -0.433 122.485 122.820 0.163 0.000 2.587 267 A HA 0.724 5.043 4.320 -0.001 0.000 0.293 267 A C -1.751 176.088 177.584 0.426 0.000 1.087 267 A CA -0.562 51.590 52.037 0.191 0.000 0.692 267 A CB 1.547 20.608 19.000 0.101 0.000 1.291 267 A HN 0.440 nan 8.150 nan 0.000 0.407 268 W N 0.665 122.143 121.300 0.297 0.000 3.146 268 W HA 0.701 5.361 4.660 -0.001 0.000 0.319 268 W C -1.611 175.149 176.519 0.402 0.000 1.258 268 W CA -0.443 57.085 57.345 0.305 0.000 1.189 268 W CB 0.533 30.052 29.460 0.099 0.000 1.412 268 W HN 1.320 nan 8.180 nan 0.000 0.567 269 H N 0.107 119.628 119.070 0.752 0.000 3.012 269 H HA 0.845 5.400 4.556 -0.001 0.000 0.367 269 H C -0.323 175.427 175.328 0.702 0.000 1.211 269 H CA -0.117 56.279 56.048 0.581 0.000 1.139 269 H CB 1.781 31.741 29.762 0.331 0.000 1.838 269 H HN 1.146 nan 8.280 nan 0.000 0.550 270 G N 1.143 110.365 108.800 0.703 0.000 2.356 270 G HA2 0.150 4.110 3.960 -0.001 0.000 0.288 270 G HA3 0.150 4.110 3.960 -0.001 0.000 0.288 270 G C -1.185 173.955 174.900 0.400 0.000 1.302 270 G CA -0.370 45.023 45.100 0.489 0.000 0.887 270 G HN 1.142 nan 8.290 nan 0.000 0.521 271 N N -1.427 117.422 118.700 0.248 0.000 2.238 271 N HA 0.229 4.969 4.740 -0.001 0.000 0.235 271 N C -0.568 174.982 175.510 0.068 0.000 1.209 271 N CA -0.313 52.817 53.050 0.133 0.000 0.879 271 N CB 0.644 39.185 38.487 0.091 0.000 1.136 271 N HN 0.503 nan 8.380 nan 0.000 0.517 272 Y N 1.941 122.174 120.300 -0.112 0.000 2.686 272 Y HA 0.534 5.083 4.550 -0.001 0.000 0.331 272 Y C -0.639 174.989 175.900 -0.453 0.000 0.996 272 Y CA -0.835 57.118 58.100 -0.245 0.000 1.293 272 Y CB 0.494 38.840 38.460 -0.191 0.000 1.092 272 Y HN 0.179 nan 8.280 nan 0.000 0.524 273 T N 3.137 117.250 114.554 -0.735 0.000 2.841 273 T HA 0.728 5.077 4.350 -0.001 0.000 0.296 273 T C -3.189 171.062 174.700 -0.749 0.000 1.166 273 T CA -2.517 58.870 62.100 -1.189 0.000 1.007 273 T CB 2.451 70.782 68.868 -0.895 0.000 1.253 273 T HN 0.191 nan 8.240 nan 0.000 0.511 274 P HA 0.537 nan 4.420 nan 0.000 0.276 274 P C -1.379 175.836 177.300 -0.141 0.000 1.261 274 P CA -0.267 62.573 63.100 -0.432 0.000 0.800 274 P CB 0.092 31.580 31.700 -0.353 0.000 1.066 275 Y N -2.407 117.810 120.300 -0.139 0.000 2.713 275 Y HA 0.684 5.233 4.550 -0.001 0.000 0.335 275 Y C -1.183 174.731 175.900 0.023 0.000 1.222 275 Y CA -1.361 56.727 58.100 -0.019 0.000 1.061 275 Y CB 1.141 39.630 38.460 0.048 0.000 1.314 275 Y HN 0.425 nan 8.280 nan 0.000 0.453 276 K N 0.606 121.152 120.400 0.244 0.000 2.480 276 K HA 0.779 5.098 4.320 -0.001 0.000 0.258 276 K C -2.453 174.275 176.600 0.214 0.000 0.990 276 K CA -1.017 55.337 56.287 0.112 0.000 0.857 276 K CB 3.247 35.694 32.500 -0.090 0.000 1.384 276 K HN 0.879 nan 8.250 nan 0.000 0.446 277 Y N 0.896 121.165 120.300 -0.053 0.000 2.482 277 Y HA 0.341 4.890 4.550 -0.001 0.000 0.334 277 Y C -1.825 173.983 175.900 -0.153 0.000 1.091 277 Y CA -1.009 56.962 58.100 -0.215 0.000 1.027 277 Y CB 2.120 40.359 38.460 -0.368 0.000 1.306 277 Y HN 0.851 nan 8.280 nan 0.000 0.446 278 N N 5.939 124.129 118.700 -0.850 0.000 2.414 278 N HA 0.214 4.954 4.740 -0.001 0.000 0.256 278 N C 0.552 175.580 175.510 -0.802 0.000 1.029 278 N CA -0.001 52.691 53.050 -0.598 0.000 0.948 278 N CB 1.049 39.291 38.487 -0.407 0.000 1.102 278 N HN 0.984 nan 8.380 nan 0.000 0.496 279 L N 3.188 124.199 121.223 -0.354 0.000 2.187 279 L HA -0.130 4.209 4.340 -0.001 0.000 0.213 279 L C 1.928 178.743 176.870 -0.093 0.000 1.100 279 L CA 1.025 55.785 54.840 -0.134 0.000 0.765 279 L CB -0.159 41.895 42.059 -0.009 0.000 0.904 279 L HN 0.506 nan 8.230 nan 0.000 0.437 280 K N 0.056 120.375 120.400 -0.135 0.000 2.280 280 K HA -0.108 4.212 4.320 -0.001 0.000 0.202 280 K C 1.367 177.938 176.600 -0.047 0.000 1.047 280 K CA 0.779 57.022 56.287 -0.072 0.000 0.942 280 K CB -0.159 32.291 32.500 -0.083 0.000 0.739 280 K HN 0.361 nan 8.250 nan 0.000 0.457 281 N N 0.268 118.891 118.700 -0.128 0.000 2.461 281 N HA -0.037 4.703 4.740 -0.001 0.000 0.188 281 N C 0.450 176.023 175.510 0.105 0.000 1.134 281 N CA 0.214 53.228 53.050 -0.060 0.000 0.878 281 N CB -0.020 38.363 38.487 -0.174 0.000 0.972 281 N HN 0.044 nan 8.380 nan 0.000 0.456 285 I N 4.360 125.007 120.570 0.127 0.000 2.441 285 I HA 0.660 4.829 4.170 -0.001 0.000 0.295 285 I C 0.081 176.187 176.117 -0.018 0.000 0.994 285 I CA 0.024 61.337 61.300 0.022 0.000 1.144 285 I CB 1.918 39.891 38.000 -0.045 0.000 1.314 285 I HN 0.869 nan 8.210 nan 0.000 0.445 286 N N 2.047 120.731 118.700 -0.027 0.000 3.378 286 N HA 0.194 4.934 4.740 -0.001 0.000 0.294 286 N C -1.101 174.368 175.510 -0.067 0.000 1.544 286 N CA -0.334 52.673 53.050 -0.072 0.000 0.872 286 N CB 2.040 40.545 38.487 0.030 0.000 1.670 286 N HN 0.529 nan 8.380 nan 0.000 0.551 287 S N 0.060 115.712 115.700 -0.080 0.000 2.548 287 S HA 0.345 4.814 4.470 -0.001 0.000 0.277 287 S C 0.883 175.452 174.600 -0.052 0.000 1.315 287 S CA -0.419 57.724 58.200 -0.095 0.000 1.050 287 S CB 0.689 63.820 63.200 -0.116 0.000 0.918 287 S HN 0.480 nan 8.310 nan 0.000 0.497 288 V N -0.909 118.963 119.914 -0.070 0.000 3.159 288 V HA 0.734 4.853 4.120 -0.001 0.000 0.333 288 V C 0.744 176.820 176.094 -0.031 0.000 1.424 288 V CA 0.275 62.553 62.300 -0.036 0.000 1.125 288 V CB -0.739 31.064 31.823 -0.033 0.000 1.075 288 V HN 1.010 nan 8.190 nan 0.000 0.482 289 A N 0.870 123.658 122.820 -0.054 0.000 1.808 289 A HA 0.835 5.154 4.320 -0.001 0.000 0.190 289 A C 0.246 177.925 177.584 0.158 0.000 1.822 289 A CA 0.859 52.915 52.037 0.032 0.000 1.090 289 A CB 0.579 19.581 19.000 0.004 0.000 1.004 289 A HN 1.003 nan 8.150 nan 0.000 0.602 290 F N -2.522 117.447 119.950 0.031 0.000 2.711 290 F HA 0.727 5.253 4.527 -0.001 0.000 0.313 290 F C -0.986 174.853 175.800 0.065 0.000 1.141 290 F CA -0.774 57.254 58.000 0.048 0.000 0.941 290 F CB 0.329 39.355 39.000 0.044 0.000 1.349 290 F HN 0.200 nan 8.300 nan 0.000 0.464 291 D N -0.351 120.257 120.400 0.347 0.000 10.579 291 D HA -0.164 4.475 4.640 -0.001 0.000 0.361 291 D C -1.527 174.901 176.300 0.213 0.000 3.052 291 D CA 0.690 54.855 54.000 0.275 0.000 2.480 291 D CB -0.413 40.533 40.800 0.243 0.000 1.162 291 D HN 1.013 nan 8.370 nan 0.000 0.997 292 H N -0.129 119.035 119.070 0.156 0.000 2.539 292 H HA 0.654 5.209 4.556 -0.001 0.000 0.332 292 H C -0.627 174.795 175.328 0.156 0.000 1.031 292 H CA -0.047 56.100 56.048 0.165 0.000 1.206 292 H CB 0.805 30.719 29.762 0.253 0.000 1.446 292 H HN 0.482 nan 8.280 nan 0.000 0.496 293 A N 4.882 127.608 122.820 -0.157 0.000 2.425 293 A HA 0.108 4.427 4.320 -0.001 0.000 0.249 293 A C 0.111 177.726 177.584 0.051 0.000 1.084 293 A CA -0.447 51.540 52.037 -0.083 0.000 0.781 293 A CB 0.152 19.023 19.000 -0.216 0.000 1.019 293 A HN 0.791 nan 8.150 nan 0.000 0.490 294 D N 3.737 124.217 120.400 0.134 0.000 2.443 294 D HA 0.107 4.747 4.640 -0.001 0.000 0.239 294 D C -1.260 175.094 176.300 0.090 0.000 1.136 294 D CA -0.750 53.382 54.000 0.219 0.000 0.879 294 D CB 0.651 41.555 40.800 0.173 0.000 1.195 294 D HN 0.361 nan 8.370 nan 0.000 0.443 295 P HA -0.153 nan 4.420 nan 0.000 0.226 295 P C 1.086 178.493 177.300 0.178 0.000 1.146 295 P CA 0.851 64.135 63.100 0.307 0.000 0.773 295 P CB 0.163 32.153 31.700 0.484 0.000 0.772 296 S N -0.429 115.336 115.700 0.108 0.000 2.474 296 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 296 S C 1.958 176.555 174.600 -0.004 0.000 0.997 296 S CA 0.296 58.542 58.200 0.077 0.000 0.949 296 S CB -1.547 61.704 63.200 0.085 0.000 0.766 296 S HN 0.118 nan 8.310 nan 0.000 0.517 297 I N 0.087 120.567 120.570 -0.149 0.000 2.850 297 I HA 0.009 4.178 4.170 -0.001 0.000 0.266 297 I C 0.447 176.435 176.117 -0.216 0.000 1.257 297 I CA 0.954 62.099 61.300 -0.258 0.000 1.465 297 I CB -0.056 37.684 38.000 -0.434 0.000 1.091 297 I HN 0.288 nan 8.210 nan 0.000 0.467 298 F N -0.189 119.791 119.950 0.051 0.000 2.684 298 F HA 0.172 4.698 4.527 -0.001 0.000 0.298 298 F C 0.971 176.684 175.800 -0.145 0.000 1.120 298 F CA -0.584 57.395 58.000 -0.034 0.000 1.332 298 F CB 0.001 38.810 39.000 -0.319 0.000 0.986 298 F HN -0.200 nan 8.300 nan 0.000 0.524 299 T N 0.912 115.557 114.554 0.153 0.000 2.853 299 T HA 0.088 4.437 4.350 -0.001 0.000 0.298 299 T C 1.306 176.111 174.700 0.176 0.000 0.978 299 T CA -0.057 62.096 62.100 0.088 0.000 1.152 299 T CB 1.975 70.906 68.868 0.105 0.000 0.914 299 T HN -0.024 nan 8.240 nan 0.000 0.539 300 V N 3.646 123.586 119.914 0.043 0.000 2.403 300 V HA 0.268 4.387 4.120 -0.001 0.000 0.239 300 V C 0.667 176.857 176.094 0.160 0.000 1.041 300 V CA 0.859 63.257 62.300 0.162 0.000 1.051 300 V CB -0.202 31.653 31.823 0.053 0.000 0.704 300 V HN 0.639 nan 8.190 nan 0.000 0.472 301 L N -0.576 120.775 121.223 0.213 0.000 2.388 301 L HA 0.638 4.978 4.340 -0.001 0.000 0.264 301 L C -0.656 176.388 176.870 0.291 0.000 0.998 301 L CA -0.097 54.858 54.840 0.192 0.000 0.817 301 L CB 2.356 44.507 42.059 0.154 0.000 1.338 301 L HN 0.093 nan 8.230 nan 0.000 0.414 302 T N 1.095 115.835 114.554 0.310 0.000 2.886 302 T HA 0.712 5.061 4.350 -0.001 0.000 0.292 302 T C -1.032 173.844 174.700 0.293 0.000 1.012 302 T CA -0.359 61.921 62.100 0.300 0.000 0.982 302 T CB 1.521 70.488 68.868 0.166 0.000 1.018 302 T HN 0.646 nan 8.240 nan 0.000 0.451 303 A N 5.008 127.942 122.820 0.190 0.000 2.582 303 A HA 0.529 4.849 4.320 -0.001 0.000 0.336 303 A C 0.256 177.827 177.584 -0.021 0.000 1.445 303 A CA -0.635 51.363 52.037 -0.065 0.000 0.997 303 A CB -0.132 18.659 19.000 -0.348 0.000 1.148 303 A HN 0.825 nan 8.150 nan 0.000 0.514 304 K N 1.617 122.021 120.400 0.006 0.000 2.436 304 K HA 0.248 4.567 4.320 -0.001 0.000 0.275 304 K C 0.917 177.510 176.600 -0.013 0.000 0.999 304 K CA 0.224 56.518 56.287 0.012 0.000 0.980 304 K CB 0.643 33.159 32.500 0.026 0.000 0.919 304 K HN 0.780 nan 8.250 nan 0.000 0.484 305 S N 0.329 116.029 115.700 -0.001 0.000 2.671 305 S HA 0.117 4.586 4.470 -0.001 0.000 0.272 305 S C 1.283 175.883 174.600 0.000 0.000 1.174 305 S CA -0.472 57.724 58.200 -0.007 0.000 1.004 305 S CB 1.013 64.215 63.200 0.003 0.000 1.077 305 S HN 0.446 nan 8.310 nan 0.000 0.553 306 V N -2.367 117.547 119.914 -0.000 0.000 3.129 306 V HA 0.280 4.399 4.120 -0.001 0.000 0.259 306 V C 1.059 177.159 176.094 0.011 0.000 1.116 306 V CA 0.709 63.011 62.300 0.004 0.000 1.127 306 V CB -1.263 30.561 31.823 0.001 0.000 0.742 306 V HN 0.758 nan 8.190 nan 0.000 0.474 307 R N 2.415 122.923 120.500 0.014 0.000 2.316 307 R HA 0.361 4.700 4.340 -0.001 0.000 0.314 307 R C -2.734 173.579 176.300 0.022 0.000 1.069 307 R CA -2.121 53.990 56.100 0.018 0.000 0.959 307 R CB 0.051 30.363 30.300 0.020 0.000 0.987 307 R HN 0.246 nan 8.270 nan 0.000 0.446 308 P HA 0.045 nan 4.420 nan 0.000 0.261 308 P C 0.309 177.627 177.300 0.030 0.000 1.183 308 P CA 1.162 64.276 63.100 0.024 0.000 0.761 308 P CB 0.764 32.477 31.700 0.022 0.000 0.785 309 G N 1.689 110.509 108.800 0.033 0.000 2.212 309 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.266 309 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.266 309 G C 0.088 175.016 174.900 0.048 0.000 0.978 309 G CA -0.022 45.103 45.100 0.041 0.000 0.632 309 G HN 0.537 nan 8.290 nan 0.000 0.537 310 V N 1.301 121.241 119.914 0.043 0.000 2.370 310 V HA 0.759 4.878 4.120 -0.001 0.000 0.279 310 V C 0.695 176.816 176.094 0.045 0.000 1.029 310 V CA -0.202 62.126 62.300 0.047 0.000 0.870 310 V CB 1.272 33.118 31.823 0.039 0.000 0.984 310 V HN 0.998 nan 8.190 nan 0.000 0.451 311 A N 5.064 127.919 122.820 0.059 0.000 2.295 311 A HA 0.671 4.990 4.320 -0.001 0.000 0.318 311 A C 0.979 178.587 177.584 0.041 0.000 1.134 311 A CA -0.570 51.502 52.037 0.057 0.000 0.827 311 A CB 0.624 19.679 19.000 0.092 0.000 1.136 311 A HN 0.645 nan 8.150 nan 0.000 0.493 312 I N 0.408 120.986 120.570 0.013 0.000 2.233 312 I HA 0.028 4.198 4.170 -0.001 0.000 0.243 312 I C 1.277 177.396 176.117 0.003 0.000 1.093 312 I CA 2.038 63.327 61.300 -0.018 0.000 1.380 312 I CB -1.116 36.841 38.000 -0.073 0.000 1.067 312 I HN 0.707 nan 8.210 nan 0.000 0.413 313 A N 0.251 123.098 122.820 0.045 0.000 2.540 313 A HA 0.539 4.858 4.320 -0.001 0.000 0.297 313 A C -1.319 176.399 177.584 0.223 0.000 1.056 313 A CA -0.699 51.408 52.037 0.117 0.000 0.700 313 A CB 1.497 20.541 19.000 0.072 0.000 1.280 313 A HN 0.058 nan 8.150 nan 0.000 0.398 314 D N 0.713 121.273 120.400 0.267 0.000 2.342 314 D HA 0.557 5.196 4.640 -0.001 0.000 0.243 314 D C -1.494 175.066 176.300 0.433 0.000 1.019 314 D CA 0.119 54.304 54.000 0.309 0.000 0.864 314 D CB 2.101 43.039 40.800 0.230 0.000 1.315 314 D HN 0.349 nan 8.370 nan 0.000 0.468 315 F N 2.331 122.417 119.950 0.227 0.000 2.402 315 F HA 0.422 4.949 4.527 -0.001 0.000 0.355 315 F C -1.220 174.650 175.800 0.117 0.000 1.123 315 F CA -0.654 57.495 58.000 0.248 0.000 1.021 315 F CB 0.787 39.870 39.000 0.138 0.000 1.160 315 F HN -0.030 nan 8.300 nan 0.000 0.451 316 V N 7.746 127.453 119.914 -0.345 0.000 2.604 316 V HA 0.534 4.654 4.120 -0.001 0.000 0.305 316 V C 0.030 175.551 176.094 -0.955 0.000 1.043 316 V CA -0.808 61.160 62.300 -0.554 0.000 0.888 316 V CB 1.817 33.492 31.823 -0.247 0.000 0.995 316 V HN 0.708 nan 8.190 nan 0.000 0.429 317 I N -0.080 119.835 120.570 -1.091 0.000 2.797 317 I HA 0.690 4.860 4.170 -0.001 0.000 0.307 317 I C -1.352 173.942 176.117 -1.372 0.000 1.033 317 I CA -0.704 59.952 61.300 -1.073 0.000 1.071 317 I CB 2.326 39.823 38.000 -0.839 0.000 1.255 317 I HN 0.427 nan 8.210 nan 0.000 0.445 318 F N 3.679 123.316 119.950 -0.522 0.000 2.453 318 F HA 0.483 5.009 4.527 -0.001 0.000 0.358 318 F C -2.306 173.205 175.800 -0.483 0.000 1.129 318 F CA -1.762 55.825 58.000 -0.689 0.000 1.200 318 F CB 0.832 39.554 39.000 -0.463 0.000 1.431 318 F HN 0.297 nan 8.300 nan 0.000 0.503 319 P HA 0.349 nan 4.420 nan 0.000 0.280 319 P C -2.824 174.394 177.300 -0.138 0.000 1.272 319 P CA -2.294 60.681 63.100 -0.208 0.000 0.819 319 P CB 0.779 32.382 31.700 -0.162 0.000 1.122 320 P HA 0.095 nan 4.420 nan 0.000 0.264 320 P C -0.040 177.207 177.300 -0.088 0.000 1.193 320 P CA 0.738 63.772 63.100 -0.110 0.000 0.763 320 P CB 0.183 31.819 31.700 -0.106 0.000 0.810 321 R N 1.545 121.973 120.500 -0.120 0.000 2.728 321 R HA 0.406 4.745 4.340 -0.001 0.000 0.274 321 R C -1.571 174.664 176.300 -0.108 0.000 1.030 321 R CA -1.053 55.017 56.100 -0.051 0.000 0.876 321 R CB 0.522 30.873 30.300 0.084 0.000 1.259 321 R HN 0.233 nan 8.270 nan 0.000 0.468 322 W N 0.295 121.614 121.300 0.032 0.000 2.316 322 W HA 0.554 5.213 4.660 -0.001 0.000 0.321 322 W C 0.577 177.110 176.519 0.023 0.000 1.203 322 W CA -0.194 57.163 57.345 0.020 0.000 1.214 322 W CB 1.915 31.385 29.460 0.016 0.000 1.169 322 W HN 0.740 nan 8.180 nan 0.000 0.561 323 G N 1.269 110.245 108.800 0.293 0.000 2.437 323 G HA2 0.449 4.408 3.960 -0.001 0.000 0.315 323 G HA3 0.449 4.408 3.960 -0.001 0.000 0.315 323 G C -0.174 174.832 174.900 0.177 0.000 1.210 323 G CA -0.640 44.565 45.100 0.174 0.000 0.943 323 G HN 0.723 nan 8.290 nan 0.000 0.471 324 V N -0.292 119.696 119.914 0.123 0.000 3.382 324 V HA 0.597 4.717 4.120 -0.001 0.000 0.296 324 V C 1.134 177.265 176.094 0.062 0.000 1.529 324 V CA 0.285 62.632 62.300 0.078 0.000 1.048 324 V CB -0.207 31.635 31.823 0.032 0.000 0.878 324 V HN 0.938 nan 8.190 nan 0.000 0.442 325 A N 1.708 124.571 122.820 0.072 0.000 2.537 325 A HA 0.315 4.634 4.320 -0.001 0.000 0.260 325 A C 0.035 177.682 177.584 0.105 0.000 1.082 325 A CA 0.524 52.617 52.037 0.093 0.000 0.765 325 A CB -0.490 18.575 19.000 0.107 0.000 1.019 325 A HN 0.540 nan 8.150 nan 0.000 0.507 326 D N 1.940 122.414 120.400 0.123 0.000 2.264 326 D HA 0.278 4.918 4.640 -0.001 0.000 0.249 326 D C 0.163 176.533 176.300 0.118 0.000 1.070 326 D CA 0.012 54.073 54.000 0.101 0.000 0.912 326 D CB 0.888 41.736 40.800 0.081 0.000 1.193 326 D HN 0.586 nan 8.370 nan 0.000 0.427 327 K N -0.063 120.384 120.400 0.078 0.000 3.077 327 K HA -0.146 4.173 4.320 -0.001 0.000 0.264 327 K C -0.578 176.089 176.600 0.111 0.000 1.008 327 K CA 0.616 56.943 56.287 0.067 0.000 0.740 327 K CB -1.211 31.306 32.500 0.029 0.000 1.273 327 K HN 0.368 nan 8.250 nan 0.000 0.477 328 T N 0.019 114.652 114.554 0.131 0.000 2.912 328 T HA 0.385 4.734 4.350 -0.001 0.000 0.299 328 T C -1.029 173.780 174.700 0.182 0.000 1.052 328 T CA -0.712 61.500 62.100 0.186 0.000 0.996 328 T CB 0.931 69.923 68.868 0.207 0.000 1.070 328 T HN 0.215 nan 8.240 nan 0.000 0.465 329 F N 3.488 123.496 119.950 0.097 0.000 2.439 329 F HA 0.315 4.841 4.527 -0.001 0.000 0.356 329 F C 1.489 177.350 175.800 0.101 0.000 1.161 329 F CA -0.662 57.378 58.000 0.066 0.000 1.151 329 F CB 0.301 39.348 39.000 0.078 0.000 1.222 329 F HN 0.510 nan 8.300 nan 0.000 0.558 330 R N 3.451 123.813 120.500 -0.231 0.000 2.092 330 R HA 0.009 4.348 4.340 -0.001 0.000 0.231 330 R C -1.494 174.783 176.300 -0.038 0.000 1.119 330 R CA 0.423 56.493 56.100 -0.050 0.000 0.970 330 R CB -1.287 28.975 30.300 -0.063 0.000 0.864 330 R HN 0.424 nan 8.270 nan 0.000 0.440 331 P HA 0.074 nan 4.420 nan 0.000 0.274 331 P C -2.502 174.638 177.300 -0.267 0.000 1.260 331 P CA -1.158 61.774 63.100 -0.279 0.000 0.793 331 P CB -0.053 31.405 31.700 -0.403 0.000 1.048 332 P HA -0.000 nan 4.420 nan 0.000 0.265 332 P C -0.730 176.301 177.300 -0.448 0.000 1.193 332 P CA 0.343 63.098 63.100 -0.575 0.000 0.765 332 P CB -0.176 31.295 31.700 -0.382 0.000 0.823 333 Y N 1.205 121.294 120.300 -0.351 0.000 2.330 333 Y HA 0.285 4.835 4.550 -0.001 0.000 0.341 333 Y C 0.282 176.011 175.900 -0.284 0.000 1.278 333 Y CA -1.034 56.930 58.100 -0.226 0.000 1.453 333 Y CB -0.673 37.696 38.460 -0.151 0.000 1.342 333 Y HN 0.334 nan 8.280 nan 0.000 0.590 334 Y N 0.891 121.270 120.300 0.131 0.000 2.480 334 Y HA 0.216 4.765 4.550 -0.001 0.000 0.338 334 Y C 0.604 176.586 175.900 0.137 0.000 1.220 334 Y CA 0.677 58.797 58.100 0.034 0.000 1.430 334 Y CB 0.184 38.608 38.460 -0.060 0.000 1.311 334 Y HN 0.714 nan 8.280 nan 0.000 0.575 335 H N 2.311 121.316 119.070 -0.108 0.000 3.038 335 H HA 0.525 5.080 4.556 -0.001 0.000 0.362 335 H C -1.322 173.754 175.328 -0.420 0.000 1.167 335 H CA -1.132 54.797 56.048 -0.198 0.000 1.197 335 H CB 1.317 30.976 29.762 -0.171 0.000 1.840 335 H HN 0.683 nan 8.280 nan 0.000 0.540 336 R N 2.716 123.026 120.500 -0.317 0.000 2.513 336 R HA 0.276 4.616 4.340 -0.001 0.000 0.301 336 R C -1.143 174.926 176.300 -0.386 0.000 0.968 336 R CA -0.778 55.159 56.100 -0.272 0.000 0.872 336 R CB 1.630 31.865 30.300 -0.108 0.000 1.177 336 R HN 0.455 nan 8.270 nan 0.000 0.444 337 N N 1.481 120.007 118.700 -0.290 0.000 2.229 337 N HA 0.342 5.082 4.740 -0.001 0.000 0.298 337 N C -0.333 175.163 175.510 -0.023 0.000 1.114 337 N CA -0.871 52.050 53.050 -0.214 0.000 0.776 337 N CB 1.150 39.500 38.487 -0.229 0.000 1.501 337 N HN 0.695 nan 8.380 nan 0.000 0.474 341 E N 1.270 121.552 120.200 0.136 0.000 2.235 341 E HA 0.471 4.821 4.350 -0.001 0.000 0.252 341 E C -1.218 175.433 176.600 0.085 0.000 0.886 341 E CA -0.428 56.051 56.400 0.132 0.000 0.767 341 E CB 1.580 31.341 29.700 0.101 0.000 1.205 341 E HN 0.444 nan 8.360 nan 0.000 0.421 345 L N 0.678 121.983 121.223 0.137 0.000 2.441 345 L HA 0.609 4.948 4.340 -0.001 0.000 0.270 345 L C 0.481 177.596 176.870 0.408 0.000 0.973 345 L CA -0.671 54.326 54.840 0.263 0.000 0.842 345 L CB 1.387 43.575 42.059 0.216 0.000 1.239 345 L HN 0.598 nan 8.230 nan 0.000 0.406 346 I N 3.393 124.189 120.570 0.376 0.000 2.277 346 I HA 0.010 4.179 4.170 -0.001 0.000 0.243 346 I C 0.998 177.229 176.117 0.191 0.000 1.094 346 I CA 0.765 62.261 61.300 0.326 0.000 1.393 346 I CB -0.091 38.066 38.000 0.262 0.000 1.078 346 I HN 0.689 nan 8.210 nan 0.000 0.417 357 F N 0.514 120.412 119.950 -0.088 0.000 2.620 357 F HA 0.877 5.403 4.527 -0.001 0.000 0.320 357 F C -0.601 175.163 175.800 -0.060 0.000 1.069 357 F CA -1.743 56.211 58.000 -0.076 0.000 0.953 357 F CB 1.265 40.219 39.000 -0.077 0.000 1.322 357 F HN 0.397 nan 8.300 nan 0.000 0.479 358 L N 1.077 122.399 121.223 0.165 0.000 2.416 358 L HA 0.515 4.854 4.340 -0.001 0.000 0.262 358 L C -2.348 174.646 176.870 0.207 0.000 1.093 358 L CA -2.156 52.733 54.840 0.082 0.000 0.801 358 L CB 0.935 43.026 42.059 0.054 0.000 1.191 358 L HN 0.355 nan 8.230 nan 0.000 0.459 359 P HA -0.006 nan 4.420 nan 0.000 0.260 359 P C 0.575 178.010 177.300 0.224 0.000 1.172 359 P CA 1.115 64.332 63.100 0.195 0.000 0.760 359 P CB 0.486 32.257 31.700 0.117 0.000 0.773 360 G N 1.848 110.850 108.800 0.336 0.000 2.176 360 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.232 360 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.232 360 G C 0.552 175.606 174.900 0.257 0.000 0.986 360 G CA -0.201 45.034 45.100 0.225 0.000 0.643 360 G HN 0.863 nan 8.290 nan 0.000 0.522 361 G N -0.882 108.076 108.800 0.263 0.000 2.828 361 G HA2 0.955 4.914 3.960 -0.001 0.000 0.244 361 G HA3 0.955 4.914 3.960 -0.001 0.000 0.244 361 G C 0.291 175.056 174.900 -0.226 0.000 1.365 361 G CA 0.095 45.188 45.100 -0.012 0.000 1.041 361 G HN 1.622 nan 8.290 nan 0.000 0.560 362 G N -1.864 106.523 108.800 -0.688 0.000 2.441 362 G HA2 0.626 4.585 3.960 -0.001 0.000 0.294 362 G HA3 0.626 4.585 3.960 -0.001 0.000 0.294 362 G C -0.988 173.504 174.900 -0.680 0.000 1.393 362 G CA 0.500 44.901 45.100 -1.164 0.000 0.796 362 G HN 1.629 nan 8.290 nan 0.000 0.494 363 S N -1.442 113.825 115.700 -0.721 0.000 2.564 363 S HA 0.764 5.233 4.470 -0.001 0.000 0.274 363 S C -1.697 172.762 174.600 -0.235 0.000 1.124 363 S CA -0.790 57.220 58.200 -0.316 0.000 0.869 363 S CB 2.121 65.107 63.200 -0.356 0.000 1.105 363 S HN 1.605 nan 8.310 nan 0.000 0.472 364 L N 2.204 123.408 121.223 -0.033 0.000 2.377 364 L HA 0.520 4.859 4.340 -0.001 0.000 0.270 364 L C -1.325 175.545 176.870 -0.001 0.000 0.991 364 L CA -0.245 54.641 54.840 0.077 0.000 0.851 364 L CB 0.734 43.032 42.059 0.399 0.000 1.218 364 L HN 0.958 nan 8.230 nan 0.000 0.420 365 H N 2.623 121.666 119.070 -0.046 0.000 2.705 365 H HA 0.463 5.018 4.556 -0.001 0.000 0.291 365 H C 0.339 175.642 175.328 -0.041 0.000 1.085 365 H CA -0.446 55.527 56.048 -0.125 0.000 1.357 365 H CB 0.919 30.432 29.762 -0.415 0.000 1.419 365 H HN 0.738 nan 8.280 nan 0.000 0.462 366 S N 2.454 118.226 115.700 0.121 0.000 2.614 366 S HA 0.108 4.577 4.470 -0.001 0.000 0.265 366 S C 0.965 175.614 174.600 0.082 0.000 1.303 366 S CA -0.721 57.534 58.200 0.091 0.000 1.000 366 S CB 1.161 64.406 63.200 0.075 0.000 0.935 366 S HN 0.723 nan 8.310 nan 0.000 0.551 370 P HA 0.279 nan 4.420 nan 0.000 0.266 370 P C -0.514 176.813 177.300 0.045 0.000 1.195 370 P CA -0.028 63.072 63.100 -0.000 0.000 0.768 370 P CB 0.312 32.003 31.700 -0.016 0.000 0.838 371 H N -0.070 118.958 119.070 -0.070 0.000 2.990 371 H HA 0.835 5.390 4.556 -0.001 0.000 0.336 371 H C -0.363 174.956 175.328 -0.015 0.000 1.306 371 H CA -1.108 54.840 56.048 -0.167 0.000 1.118 371 H CB 1.439 30.827 29.762 -0.622 0.000 1.856 371 H HN 0.701 nan 8.280 nan 0.000 0.538 372 G N 0.226 109.029 108.800 0.005 0.000 2.337 372 G HA2 0.263 4.222 3.960 -0.001 0.000 0.298 372 G HA3 0.263 4.222 3.960 -0.001 0.000 0.298 372 G C -3.234 171.521 174.900 -0.242 0.000 1.335 372 G CA -0.837 44.099 45.100 -0.273 0.000 0.875 372 G HN 0.596 nan 8.290 nan 0.000 0.579 373 P HA 0.300 nan 4.420 nan 0.000 0.269 373 P C -0.384 176.977 177.300 0.101 0.000 1.215 373 P CA 0.122 63.157 63.100 -0.109 0.000 0.780 373 P CB 0.481 32.172 31.700 -0.015 0.000 0.898 374 D N 0.114 120.588 120.400 0.123 0.000 2.411 374 D HA 0.293 4.932 4.640 -0.001 0.000 0.251 374 D C 1.409 177.845 176.300 0.226 0.000 1.201 374 D CA -0.583 53.510 54.000 0.155 0.000 0.996 374 D CB -0.087 40.766 40.800 0.088 0.000 1.101 374 D HN 0.283 nan 8.370 nan 0.000 0.504 375 A N 0.255 123.187 122.820 0.187 0.000 1.892 375 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 375 A C 1.684 179.414 177.584 0.244 0.000 1.188 375 A CA 1.948 54.120 52.037 0.225 0.000 0.631 375 A CB -0.885 18.202 19.000 0.145 0.000 0.822 375 A HN 0.647 nan 8.150 nan 0.000 0.447 376 D N -0.798 119.694 120.400 0.153 0.000 2.117 376 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 376 D C 1.987 178.349 176.300 0.103 0.000 0.987 376 D CA 1.390 55.456 54.000 0.109 0.000 0.829 376 D CB -0.873 39.963 40.800 0.059 0.000 0.961 376 D HN 0.482 nan 8.370 nan 0.000 0.460 377 C N 0.155 119.526 119.300 0.118 0.000 2.446 377 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 377 C C 2.569 177.667 174.990 0.180 0.000 1.275 377 C CA 0.079 59.151 59.018 0.089 0.000 1.727 377 C CB -1.473 26.306 27.740 0.065 0.000 2.010 377 C HN 0.248 nan 8.230 nan 0.000 0.486 378 F N 1.958 122.041 119.950 0.222 0.000 2.075 378 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 378 F C 2.251 178.207 175.800 0.261 0.000 1.113 378 F CA 2.368 60.594 58.000 0.376 0.000 1.218 378 F CB -0.686 38.504 39.000 0.316 0.000 0.984 378 F HN 0.331 nan 8.300 nan 0.000 0.472 379 E N -0.073 120.196 120.200 0.116 0.000 2.058 379 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 379 E C 2.110 178.653 176.600 -0.095 0.000 0.997 379 E CA 1.535 57.919 56.400 -0.026 0.000 0.801 379 E CB -0.264 29.493 29.700 0.095 0.000 0.746 379 E HN 0.128 nan 8.360 nan 0.000 0.450 380 K N 1.151 121.523 120.400 -0.048 0.000 2.026 380 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 380 K C 1.811 178.338 176.600 -0.122 0.000 1.048 380 K CA 1.559 57.804 56.287 -0.070 0.000 0.929 380 K CB -0.439 32.029 32.500 -0.052 0.000 0.713 380 K HN 0.108 nan 8.250 nan 0.000 0.439 381 A N -0.454 122.261 122.820 -0.176 0.000 2.066 381 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 381 A C 2.009 179.470 177.584 -0.204 0.000 1.157 381 A CA 1.627 53.494 52.037 -0.282 0.000 0.670 381 A CB -0.382 18.243 19.000 -0.625 0.000 0.804 381 A HN 0.319 nan 8.150 nan 0.000 0.453 382 S N -0.521 115.062 115.700 -0.195 0.000 2.522 382 S HA 0.009 4.478 4.470 -0.001 0.000 0.227 382 S C 1.577 176.100 174.600 -0.130 0.000 0.986 382 S CA 1.114 59.200 58.200 -0.190 0.000 0.929 382 S CB 0.046 62.944 63.200 -0.504 0.000 0.769 382 S HN 0.677 nan 8.310 nan 0.000 0.529 383 K N 0.910 121.240 120.400 -0.117 0.000 2.399 383 K HA 0.173 4.492 4.320 -0.001 0.000 0.196 383 K C 0.413 176.980 176.600 -0.055 0.000 1.117 383 K CA 0.084 56.325 56.287 -0.077 0.000 0.965 383 K CB 0.243 32.700 32.500 -0.071 0.000 0.983 383 K HN 0.287 nan 8.250 nan 0.000 0.531 384 V N 1.849 121.725 119.914 -0.063 0.000 2.694 384 V HA 0.047 4.166 4.120 -0.001 0.000 0.306 384 V C 0.096 176.171 176.094 -0.032 0.000 1.054 384 V CA -0.626 61.645 62.300 -0.047 0.000 1.161 384 V CB 0.343 32.132 31.823 -0.057 0.000 0.916 384 V HN 0.130 nan 8.190 nan 0.000 0.490 385 K N 4.444 124.832 120.400 -0.021 0.000 2.416 385 K HA 0.363 4.682 4.320 -0.001 0.000 0.283 385 K C -0.465 176.131 176.600 -0.007 0.000 1.037 385 K CA -0.428 55.853 56.287 -0.011 0.000 0.995 385 K CB 0.297 32.793 32.500 -0.007 0.000 0.938 385 K HN 0.803 nan 8.250 nan 0.000 0.475 386 L N 3.685 124.908 121.223 -0.001 0.000 2.371 386 L HA 0.509 4.848 4.340 -0.001 0.000 0.272 386 L C 0.024 176.904 176.870 0.016 0.000 1.124 386 L CA -0.310 54.535 54.840 0.007 0.000 0.816 386 L CB 1.349 43.417 42.059 0.016 0.000 1.129 386 L HN 0.848 nan 8.230 nan 0.000 0.448 387 A N 3.873 126.708 122.820 0.025 0.000 2.608 387 A HA 0.687 5.006 4.320 -0.001 0.000 0.292 387 A C -2.814 174.806 177.584 0.060 0.000 1.066 387 A CA -1.220 50.835 52.037 0.031 0.000 0.676 387 A CB 1.005 20.020 19.000 0.026 0.000 1.277 387 A HN 0.445 nan 8.150 nan 0.000 0.413 388 P HA 0.246 nan 4.420 nan 0.000 0.261 388 P C -0.637 176.834 177.300 0.285 0.000 1.183 388 P CA 0.753 63.925 63.100 0.119 0.000 0.761 388 P CB 0.265 31.925 31.700 -0.067 0.000 0.785 389 E N 1.936 122.367 120.200 0.384 0.000 2.408 389 E HA 0.520 4.869 4.350 -0.001 0.000 0.275 389 E C -0.814 175.869 176.600 0.138 0.000 0.935 389 E CA -1.302 55.257 56.400 0.265 0.000 0.775 389 E CB 1.531 31.292 29.700 0.102 0.000 1.277 389 E HN 0.104 nan 8.360 nan 0.000 0.455 390 R N 1.504 121.912 120.500 -0.153 0.000 2.308 390 R HA 0.481 4.821 4.340 -0.001 0.000 0.305 390 R C -0.486 175.695 176.300 -0.200 0.000 1.053 390 R CA -0.410 55.456 56.100 -0.390 0.000 0.957 390 R CB 0.609 30.624 30.300 -0.475 0.000 1.022 390 R HN 0.543 nan 8.270 nan 0.000 0.461 391 I N 0.935 121.394 120.570 -0.184 0.000 2.569 391 I HA 0.219 4.388 4.170 -0.001 0.000 0.296 391 I C 0.690 176.727 176.117 -0.133 0.000 1.028 391 I CA -0.333 60.895 61.300 -0.120 0.000 1.082 391 I CB 1.950 39.912 38.000 -0.064 0.000 1.264 391 I HN 0.781 nan 8.210 nan 0.000 0.429 392 A N 3.292 126.039 122.820 -0.122 0.000 2.861 392 A HA -0.198 4.121 4.320 -0.001 0.000 0.261 392 A C 0.191 177.706 177.584 -0.115 0.000 1.351 392 A CA 0.648 52.614 52.037 -0.117 0.000 0.904 392 A CB -2.135 16.796 19.000 -0.116 0.000 1.076 392 A HN 0.755 nan 8.150 nan 0.000 0.729 393 D N -0.291 120.031 120.400 -0.130 0.000 2.458 393 D HA 0.417 5.056 4.640 -0.001 0.000 0.243 393 D C 1.453 177.697 176.300 -0.094 0.000 1.146 393 D CA 1.859 55.785 54.000 -0.124 0.000 0.877 393 D CB 0.477 41.189 40.800 -0.146 0.000 1.176 393 D HN 1.441 nan 8.370 nan 0.000 0.461 394 G N 1.873 110.627 108.800 -0.078 0.000 2.162 394 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 394 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 394 G C 0.600 175.469 174.900 -0.052 0.000 0.976 394 G CA 0.965 46.029 45.100 -0.059 0.000 0.655 394 G HN 0.816 nan 8.290 nan 0.000 0.533 401 E N 1.909 122.356 120.200 0.412 0.000 2.179 401 E HA 0.715 5.064 4.350 -0.001 0.000 0.275 401 E C -1.267 175.461 176.600 0.212 0.000 0.945 401 E CA -0.726 55.843 56.400 0.282 0.000 0.792 401 E CB 2.523 32.373 29.700 0.251 0.000 1.125 401 E HN 0.279 nan 8.360 nan 0.000 0.397 402 S N 1.261 117.053 115.700 0.152 0.000 2.568 402 S HA 0.270 4.740 4.470 -0.001 0.000 0.293 402 S C 0.476 175.118 174.600 0.070 0.000 1.089 402 S CA -0.192 58.061 58.200 0.088 0.000 0.945 402 S CB 1.519 64.737 63.200 0.030 0.000 1.077 402 S HN 0.644 nan 8.310 nan 0.000 0.485 403 S N 2.871 118.600 115.700 0.048 0.000 2.527 403 S HA 0.278 4.747 4.470 -0.001 0.000 0.222 403 S C 0.680 175.293 174.600 0.022 0.000 0.985 403 S CA -0.146 58.080 58.200 0.043 0.000 0.921 403 S CB -0.531 62.692 63.200 0.039 0.000 0.772 403 S HN 0.571 nan 8.310 nan 0.000 0.529 404 L N 1.097 122.319 121.223 -0.002 0.000 2.431 404 L HA 0.474 4.813 4.340 -0.001 0.000 0.260 404 L C 0.476 177.332 176.870 -0.024 0.000 1.098 404 L CA -0.656 54.171 54.840 -0.023 0.000 0.800 404 L CB 0.891 42.913 42.059 -0.063 0.000 1.210 404 L HN 0.096 nan 8.230 nan 0.000 0.465 405 S N 1.246 116.926 115.700 -0.032 0.000 2.404 405 S HA 0.440 4.909 4.470 -0.001 0.000 0.309 405 S C -0.221 174.333 174.600 -0.076 0.000 1.076 405 S CA -0.670 57.516 58.200 -0.023 0.000 1.095 405 S CB -0.249 62.951 63.200 -0.000 0.000 0.972 405 S HN 0.321 nan 8.310 nan 0.000 0.484 406 L N 3.760 124.935 121.223 -0.079 0.000 2.461 406 L HA 0.461 4.800 4.340 -0.001 0.000 0.272 406 L C 0.527 177.336 176.870 -0.102 0.000 1.197 406 L CA -0.414 54.330 54.840 -0.159 0.000 0.836 406 L CB 0.501 42.501 42.059 -0.099 0.000 1.105 406 L HN 0.639 nan 8.230 nan 0.000 0.477 407 A N 3.128 125.846 122.820 -0.170 0.000 2.343 407 A HA 0.565 4.884 4.320 -0.001 0.000 0.316 407 A C -0.629 176.996 177.584 0.069 0.000 1.104 407 A CA -0.485 51.551 52.037 -0.002 0.000 0.768 407 A CB 1.700 20.746 19.000 0.077 0.000 1.213 407 A HN 0.430 nan 8.150 nan 0.000 0.456 408 V N 2.799 122.808 119.914 0.160 0.000 2.775 408 V HA 0.460 4.580 4.120 -0.001 0.000 0.299 408 V C 1.062 177.328 176.094 0.287 0.000 1.062 408 V CA 0.707 63.150 62.300 0.238 0.000 1.063 408 V CB 1.434 33.433 31.823 0.294 0.000 0.994 408 V HN 1.200 nan 8.190 nan 0.000 0.483 409 T N 3.166 117.924 114.554 0.340 0.000 2.824 409 T HA 0.317 4.667 4.350 -0.001 0.000 0.277 409 T C 1.051 175.924 174.700 0.288 0.000 0.975 409 T CA -0.291 62.018 62.100 0.349 0.000 0.966 409 T CB 0.734 69.844 68.868 0.405 0.000 1.054 409 T HN 0.656 nan 8.240 nan 0.000 0.533 410 K N -0.517 120.038 120.400 0.258 0.000 2.032 410 K HA -0.094 4.226 4.320 -0.001 0.000 0.209 410 K C 1.964 178.713 176.600 0.247 0.000 1.048 410 K CA 1.712 58.129 56.287 0.216 0.000 0.927 410 K CB -0.343 32.272 32.500 0.191 0.000 0.712 410 K HN 0.759 nan 8.250 nan 0.000 0.441 411 W N 1.218 122.616 121.300 0.163 0.000 2.358 411 W HA -0.143 4.516 4.660 -0.001 0.000 0.303 411 W C 1.913 178.532 176.519 0.167 0.000 1.208 411 W CA 2.005 59.435 57.345 0.142 0.000 1.274 411 W CB -0.709 28.836 29.460 0.142 0.000 1.138 411 W HN 0.108 nan 8.180 nan 0.000 0.515 412 G N 0.880 109.813 108.800 0.223 0.000 2.442 412 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.219 412 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.219 412 G C 1.350 176.379 174.900 0.215 0.000 1.141 412 G CA 1.265 46.435 45.100 0.117 0.000 0.763 412 G HN 0.351 nan 8.290 nan 0.000 0.554 413 L N 0.611 121.922 121.223 0.146 0.000 2.044 413 L HA 0.187 4.526 4.340 -0.001 0.000 0.205 413 L C 2.680 179.542 176.870 -0.013 0.000 1.075 413 L CA 2.308 57.201 54.840 0.088 0.000 0.747 413 L CB -0.566 41.544 42.059 0.084 0.000 0.903 413 L HN 0.256 nan 8.230 nan 0.000 0.435 414 K N -0.484 119.879 120.400 -0.061 0.000 2.103 414 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 414 K C 1.809 178.311 176.600 -0.163 0.000 1.048 414 K CA 1.481 57.708 56.287 -0.100 0.000 0.930 414 K CB -0.220 32.229 32.500 -0.086 0.000 0.716 414 K HN 0.426 nan 8.250 nan 0.000 0.444 415 A N 0.865 123.514 122.820 -0.285 0.000 2.119 415 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 415 A C 1.081 178.672 177.584 0.012 0.000 1.152 415 A CA 0.747 52.657 52.037 -0.212 0.000 0.708 415 A CB -0.357 18.345 19.000 -0.498 0.000 0.805 415 A HN 0.513 nan 8.150 nan 0.000 0.460 416 S N -0.508 115.166 115.700 -0.042 0.000 2.634 416 S HA 0.514 4.983 4.470 -0.001 0.000 0.261 416 S C 0.346 174.766 174.600 -0.300 0.000 1.271 416 S CA -0.723 57.243 58.200 -0.389 0.000 0.985 416 S CB 0.692 63.494 63.200 -0.664 0.000 0.968 416 S HN 0.469 nan 8.310 nan 0.000 0.568 431 K N 0.914 121.246 120.400 -0.113 0.000 2.267 431 K HA 0.619 4.938 4.320 -0.001 0.000 0.246 431 K C -0.483 175.866 176.600 -0.418 0.000 0.954 431 K CA -0.558 55.577 56.287 -0.253 0.000 0.824 431 K CB 2.321 34.635 32.500 -0.310 0.000 1.167 431 K HN 0.433 nan 8.250 nan 0.000 0.431 432 S N 0.502 115.993 115.700 -0.348 0.000 2.565 432 S HA 0.146 4.616 4.470 -0.001 0.000 0.276 432 S C -0.216 174.164 174.600 -0.366 0.000 1.326 432 S CA -0.030 58.022 58.200 -0.246 0.000 1.045 432 S CB 0.230 63.369 63.200 -0.103 0.000 0.918 432 S HN 0.691 nan 8.310 nan 0.000 0.505 433 H N 2.379 121.502 119.070 0.087 0.000 3.230 433 H HA 0.284 4.839 4.556 -0.001 0.000 0.259 433 H C -0.645 174.779 175.328 0.159 0.000 1.195 433 H CA -0.500 55.617 56.048 0.116 0.000 1.112 433 H CB 0.175 30.023 29.762 0.142 0.000 1.638 433 H HN 0.586 nan 8.280 nan 0.000 0.624 434 F N 3.765 123.753 119.950 0.064 0.000 2.602 434 F HA 0.078 4.604 4.527 -0.001 0.000 0.385 434 F C 0.541 176.358 175.800 0.028 0.000 1.063 434 F CA -0.091 57.929 58.000 0.034 0.000 1.233 434 F CB 0.518 39.514 39.000 -0.007 0.000 1.067 434 F HN 0.031 nan 8.300 nan 0.000 0.564 435 T N 6.027 120.438 114.554 -0.238 0.000 3.253 435 T HA 0.348 4.697 4.350 -0.001 0.000 0.391 435 T C -1.847 172.523 174.700 -0.550 0.000 1.527 435 T CA -1.733 60.175 62.100 -0.320 0.000 1.268 435 T CB 0.875 69.683 68.868 -0.100 0.000 1.126 435 T HN 0.349 nan 8.240 nan 0.000 0.620 436 P HA -0.142 nan 4.420 nan 0.000 0.216 436 P C 1.194 178.327 177.300 -0.280 0.000 1.154 436 P CA 1.144 63.767 63.100 -0.795 0.000 0.865 436 P CB 0.088 31.409 31.700 -0.632 0.000 0.789 437 N N -1.616 116.952 118.700 -0.219 0.000 2.336 437 N HA 0.055 4.794 4.740 -0.001 0.000 0.189 437 N C -0.243 175.221 175.510 -0.077 0.000 1.113 437 N CA 0.523 53.505 53.050 -0.112 0.000 0.858 437 N CB 0.225 38.656 38.487 -0.093 0.000 0.970 437 N HN 0.042 nan 8.380 nan 0.000 0.471 438 S N 0.458 116.107 115.700 -0.084 0.000 2.664 438 S HA 0.268 4.737 4.470 -0.001 0.000 0.262 438 S C 0.931 175.523 174.600 -0.012 0.000 1.229 438 S CA -0.745 57.430 58.200 -0.041 0.000 1.151 438 S CB 2.579 65.755 63.200 -0.039 0.000 1.054 438 S HN 0.226 nan 8.310 nan 0.000 0.483 439 R N 3.814 124.315 120.500 0.002 0.000 2.070 439 R HA 0.008 4.347 4.340 -0.001 0.000 0.227 439 R C 0.262 176.576 176.300 0.023 0.000 1.147 439 R CA 1.399 57.513 56.100 0.023 0.000 0.924 439 R CB -0.176 30.135 30.300 0.019 0.000 0.827 439 R HN 0.596 nan 8.270 nan 0.000 0.431 440 N N 0.000 118.707 118.700 0.012 0.000 1.763 440 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 440 N CA 0.000 53.056 53.050 0.010 0.000 0.885 440 N CB 0.000 38.489 38.487 0.004 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667