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 3lkz_1_B DATA FIRST_RESID 5 DATA SEQUENCE GRTLGEVWKE RLNQMTKEEF TRYRKEAIIE VDRSAAKHAR KEGNVTGGHP DATA SEQUENCE VSRGTAKLRW LVERRFLEPV GKVIDLGCGR GGWCYYMATQ KRVQEVRGYT DATA SEQUENCE KGGPGHEEPQ LVQSYGWNIV TMKSGVDVFY RPSECCDTLL CDIGESSSSA DATA SEQUENCE EVEEHRTIRV LEMVEDWLHR GPREFCVKVL CPYMPKVIEK MELLQRRYGG DATA SEQUENCE GLVRNPLSRN STHEMYWVSR ASGNVVHSVN MTSQVLLGRM EKRTWKGPQY DATA SEQUENCE EEDVNLGSGT RA 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 5 G C 0.000 174.926 174.900 0.043 0.000 0.946 5 G CA 0.000 45.123 45.100 0.038 0.000 0.502 6 R N 0.238 120.766 120.500 0.047 0.000 2.896 6 R HA 0.517 4.859 4.340 0.003 0.000 0.283 6 R C 0.733 177.070 176.300 0.061 0.000 1.201 6 R CA 0.834 56.962 56.100 0.047 0.000 1.178 6 R CB -0.777 29.549 30.300 0.044 0.000 1.152 6 R HN 1.912 nan 8.270 nan 0.000 0.590 7 T N -2.441 112.148 114.554 0.057 0.000 0.543 7 T HA -0.168 4.184 4.350 0.003 0.000 0.774 7 T C 1.168 175.893 174.700 0.041 0.000 0.992 7 T CA 0.506 62.643 62.100 0.062 0.000 4.076 7 T CB -0.628 68.304 68.868 0.106 0.000 2.302 7 T HN 0.542 nan 8.240 nan 0.000 0.398 8 L N 3.370 124.610 121.223 0.028 0.000 2.131 8 L HA 0.034 4.376 4.340 0.003 0.000 0.210 8 L C 3.072 179.937 176.870 -0.008 0.000 1.092 8 L CA 1.803 56.658 54.840 0.026 0.000 0.759 8 L CB -1.242 40.836 42.059 0.031 0.000 0.903 8 L HN 1.018 nan 8.230 nan 0.000 0.435 9 G N -0.187 108.531 108.800 -0.137 0.000 2.442 9 G HA2 -0.258 3.704 3.960 0.003 0.000 0.219 9 G HA3 -0.258 3.704 3.960 0.003 0.000 0.219 9 G C 1.453 176.028 174.900 -0.542 0.000 1.141 9 G CA 0.607 45.343 45.100 -0.607 0.000 0.763 9 G HN 0.414 nan 8.290 nan 0.000 0.554 10 E N -0.174 119.938 120.200 -0.146 0.000 2.150 10 E HA -0.075 4.277 4.350 0.003 0.000 0.193 10 E C 2.842 179.473 176.600 0.052 0.000 0.985 10 E CA 1.113 57.552 56.400 0.065 0.000 0.814 10 E CB -0.050 29.737 29.700 0.145 0.000 0.752 10 E HN 0.460 nan 8.360 nan 0.000 0.466 11 V N -1.176 118.767 119.914 0.048 0.000 2.453 11 V HA -0.157 3.965 4.120 0.003 0.000 0.247 11 V C 2.027 178.153 176.094 0.052 0.000 1.048 11 V CA 1.418 63.744 62.300 0.043 0.000 1.049 11 V CB -0.982 30.868 31.823 0.045 0.000 0.672 11 V HN 0.433 nan 8.190 nan 0.000 0.457 12 W N 1.462 122.709 121.300 -0.087 0.000 2.335 12 W HA -0.106 4.556 4.660 0.003 0.000 0.311 12 W C 2.442 178.942 176.519 -0.032 0.000 1.213 12 W CA 2.259 59.566 57.345 -0.062 0.000 1.274 12 W CB -0.207 29.221 29.460 -0.053 0.000 1.148 12 W HN 0.040 nan 8.180 nan 0.000 0.498 13 K N 0.979 121.299 120.400 -0.134 0.000 2.057 13 K HA -0.195 4.127 4.320 0.003 0.000 0.207 13 K C 1.839 178.274 176.600 -0.276 0.000 1.049 13 K CA 2.185 58.265 56.287 -0.345 0.000 0.931 13 K CB -0.617 31.935 32.500 0.087 0.000 0.714 13 K HN 0.425 nan 8.250 nan 0.000 0.440 14 E N -0.144 119.973 120.200 -0.138 0.000 2.051 14 E HA -0.165 4.187 4.350 0.003 0.000 0.192 14 E C 2.225 178.733 176.600 -0.155 0.000 0.991 14 E CA 0.997 57.332 56.400 -0.108 0.000 0.799 14 E CB -0.085 29.584 29.700 -0.052 0.000 0.748 14 E HN 0.252 nan 8.360 nan 0.000 0.449 15 R N 0.373 120.760 120.500 -0.188 0.000 2.096 15 R HA -0.127 4.215 4.340 0.003 0.000 0.235 15 R C 2.474 178.620 176.300 -0.256 0.000 1.127 15 R CA 0.720 56.702 56.100 -0.197 0.000 0.968 15 R CB -0.336 29.854 30.300 -0.183 0.000 0.861 15 R HN 0.112 nan 8.270 nan 0.000 0.440 16 L N 1.589 122.574 121.223 -0.396 0.000 2.017 16 L HA -0.153 4.189 4.340 0.003 0.000 0.208 16 L C 1.365 178.131 176.870 -0.173 0.000 1.073 16 L CA 1.789 56.438 54.840 -0.319 0.000 0.745 16 L CB -0.412 41.317 42.059 -0.551 0.000 0.894 16 L HN 0.102 nan 8.230 nan 0.000 0.432 17 N N -0.603 117.975 118.700 -0.204 0.000 2.573 17 N HA -0.163 4.579 4.740 0.003 0.000 0.187 17 N C 1.440 176.870 175.510 -0.133 0.000 1.107 17 N CA 0.570 53.520 53.050 -0.167 0.000 0.918 17 N CB -0.048 38.356 38.487 -0.137 0.000 0.966 17 N HN 0.453 nan 8.380 nan 0.000 0.448 18 Q N -0.276 119.453 119.800 -0.119 0.000 2.319 18 Q HA 0.285 4.627 4.340 0.003 0.000 0.209 18 Q C 0.129 176.085 176.000 -0.073 0.000 0.884 18 Q CA 0.018 55.768 55.803 -0.090 0.000 0.938 18 Q CB 0.343 29.032 28.738 -0.082 0.000 1.098 18 Q HN 0.275 nan 8.270 nan 0.000 0.517 19 M N 0.762 120.325 119.600 -0.062 0.000 2.242 19 M HA 0.140 4.622 4.480 0.003 0.000 0.344 19 M C 0.618 176.913 176.300 -0.008 0.000 1.140 19 M CA -0.164 55.127 55.300 -0.016 0.000 1.160 19 M CB 0.986 33.624 32.600 0.064 0.000 1.491 19 M HN 0.115 nan 8.290 nan 0.000 0.459 20 T N -1.185 113.370 114.554 0.000 0.000 2.766 20 T HA 0.135 4.487 4.350 0.003 0.000 0.295 20 T C 0.981 175.707 174.700 0.042 0.000 1.024 20 T CA -0.574 61.524 62.100 -0.003 0.000 1.018 20 T CB 1.012 69.873 68.868 -0.012 0.000 1.002 20 T HN 0.824 nan 8.240 nan 0.000 0.532 21 K N 0.668 121.084 120.400 0.027 0.000 2.009 21 K HA -0.191 4.131 4.320 0.003 0.000 0.210 21 K C 2.191 178.863 176.600 0.120 0.000 1.049 21 K CA 1.849 58.178 56.287 0.070 0.000 0.929 21 K CB -0.260 32.258 32.500 0.030 0.000 0.714 21 K HN 0.785 nan 8.250 nan 0.000 0.440 22 E N 0.819 121.052 120.200 0.054 0.000 2.110 22 E HA -0.257 4.095 4.350 0.003 0.000 0.193 22 E C 1.926 178.536 176.600 0.018 0.000 0.988 22 E CA 1.413 57.830 56.400 0.029 0.000 0.804 22 E CB -0.401 29.294 29.700 -0.009 0.000 0.745 22 E HN 0.595 nan 8.360 nan 0.000 0.458 23 E N 0.248 120.457 120.200 0.015 0.000 2.072 23 E HA -0.158 4.194 4.350 0.003 0.000 0.191 23 E C 1.974 178.626 176.600 0.086 0.000 0.985 23 E CA 0.592 56.982 56.400 -0.017 0.000 0.801 23 E CB -0.227 29.451 29.700 -0.036 0.000 0.750 23 E HN 0.228 nan 8.360 nan 0.000 0.452 24 F N 1.723 121.682 119.950 0.016 0.000 2.095 24 F HA -0.240 4.289 4.527 0.003 0.000 0.298 24 F C 2.580 178.445 175.800 0.109 0.000 1.104 24 F CA 2.406 60.455 58.000 0.082 0.000 1.232 24 F CB -0.834 38.187 39.000 0.035 0.000 0.987 24 F HN 0.103 nan 8.300 nan 0.000 0.475 25 T N -0.995 113.571 114.554 0.020 0.000 2.951 25 T HA -0.155 4.197 4.350 0.003 0.000 0.268 25 T C 2.285 176.925 174.700 -0.100 0.000 1.073 25 T CA 1.100 63.142 62.100 -0.096 0.000 1.134 25 T CB -0.550 68.344 68.868 0.044 0.000 0.884 25 T HN 0.379 nan 8.240 nan 0.000 0.479 26 R N -0.416 120.055 120.500 -0.048 0.000 2.073 26 R HA -0.058 4.284 4.340 0.003 0.000 0.229 26 R C 2.271 178.591 176.300 0.034 0.000 1.120 26 R CA 1.367 57.446 56.100 -0.036 0.000 0.967 26 R CB -0.766 29.466 30.300 -0.113 0.000 0.862 26 R HN 0.632 nan 8.270 nan 0.000 0.436 27 Y N 2.451 122.714 120.300 -0.062 0.000 2.200 27 Y HA -0.212 4.340 4.550 0.003 0.000 0.290 27 Y C 2.435 178.330 175.900 -0.009 0.000 1.137 27 Y CA 2.208 60.343 58.100 0.058 0.000 1.163 27 Y CB -0.125 38.366 38.460 0.051 0.000 0.988 27 Y HN 0.107 nan 8.280 nan 0.000 0.518 28 R N 0.511 120.730 120.500 -0.468 0.000 2.193 28 R HA -0.105 4.236 4.340 0.003 0.000 0.229 28 R C 1.356 177.440 176.300 -0.361 0.000 1.110 28 R CA 1.866 57.635 56.100 -0.552 0.000 0.988 28 R CB -0.409 29.580 30.300 -0.517 0.000 0.871 28 R HN 0.288 nan 8.270 nan 0.000 0.458 29 K N 0.362 120.623 120.400 -0.232 0.000 2.358 29 K HA 0.135 4.457 4.320 0.003 0.000 0.200 29 K C -0.328 176.222 176.600 -0.084 0.000 1.030 29 K CA -0.310 55.897 56.287 -0.135 0.000 1.097 29 K CB 0.668 33.123 32.500 -0.075 0.000 0.862 29 K HN 0.038 nan 8.250 nan 0.000 0.534 30 E N 1.125 121.281 120.200 -0.072 0.000 2.415 30 E HA -0.026 4.326 4.350 0.003 0.000 0.260 30 E C 0.581 177.146 176.600 -0.057 0.000 1.016 30 E CA 0.454 56.864 56.400 0.016 0.000 0.924 30 E CB 0.679 30.463 29.700 0.141 0.000 0.961 30 E HN 0.358 nan 8.360 nan 0.000 0.459 31 A N 3.056 125.853 122.820 -0.038 0.000 2.910 31 A HA -0.268 4.054 4.320 0.003 0.000 0.267 31 A C 0.763 178.302 177.584 -0.075 0.000 1.310 31 A CA 1.439 53.442 52.037 -0.057 0.000 0.934 31 A CB -2.561 16.393 19.000 -0.078 0.000 1.057 31 A HN 0.663 nan 8.150 nan 0.000 0.742 32 I N -2.417 118.100 120.570 -0.088 0.000 2.834 32 I HA 0.717 4.889 4.170 0.003 0.000 0.305 32 I C 0.607 176.672 176.117 -0.086 0.000 1.008 32 I CA -0.863 60.371 61.300 -0.111 0.000 1.273 32 I CB 1.030 38.953 38.000 -0.129 0.000 1.432 32 I HN 0.390 nan 8.210 nan 0.000 0.557 33 I N 2.986 123.491 120.570 -0.108 0.000 2.365 33 I HA 0.357 4.529 4.170 0.003 0.000 0.291 33 I C -0.531 175.532 176.117 -0.089 0.000 1.004 33 I CA -0.103 61.144 61.300 -0.088 0.000 1.311 33 I CB 0.904 38.845 38.000 -0.098 0.000 1.401 33 I HN 0.868 nan 8.210 nan 0.000 0.491 34 E N 7.521 127.680 120.200 -0.068 0.000 2.260 34 E HA 0.380 4.732 4.350 0.003 0.000 0.266 34 E C -1.232 175.324 176.600 -0.074 0.000 0.887 34 E CA -0.871 55.497 56.400 -0.054 0.000 0.777 34 E CB 1.931 31.621 29.700 -0.017 0.000 1.205 34 E HN 0.590 nan 8.360 nan 0.000 0.414 35 V N 1.325 121.187 119.914 -0.088 0.000 2.881 35 V HA 0.345 4.467 4.120 0.003 0.000 0.303 35 V C 0.023 176.118 176.094 0.002 0.000 1.070 35 V CA -0.497 61.733 62.300 -0.117 0.000 1.074 35 V CB 1.420 33.190 31.823 -0.088 0.000 1.012 35 V HN 0.788 nan 8.190 nan 0.000 0.482 36 D N 2.386 122.838 120.400 0.087 0.000 2.277 36 D HA 0.363 5.005 4.640 0.003 0.000 0.249 36 D C 0.764 177.114 176.300 0.084 0.000 1.134 36 D CA -0.453 53.646 54.000 0.164 0.000 0.863 36 D CB 0.818 41.811 40.800 0.322 0.000 1.143 36 D HN 0.516 nan 8.370 nan 0.000 0.458 37 R N 2.179 122.701 120.500 0.035 0.000 2.432 37 R HA 0.053 4.394 4.340 0.003 0.000 0.260 37 R C 1.649 177.901 176.300 -0.081 0.000 0.935 37 R CA 0.123 56.220 56.100 -0.005 0.000 1.080 37 R CB -0.105 30.186 30.300 -0.016 0.000 1.155 37 R HN 0.548 nan 8.270 nan 0.000 0.531 38 S N 0.824 116.475 115.700 -0.082 0.000 2.359 38 S HA -0.181 4.291 4.470 0.003 0.000 0.224 38 S C 2.152 176.535 174.600 -0.361 0.000 1.035 38 S CA 1.280 59.341 58.200 -0.232 0.000 1.018 38 S CB -0.186 62.973 63.200 -0.068 0.000 0.876 38 S HN 0.285 nan 8.310 nan 0.000 0.448 39 A N 2.133 124.891 122.820 -0.104 0.000 1.933 39 A HA 0.310 4.632 4.320 0.003 0.000 0.218 39 A C 2.545 179.939 177.584 -0.316 0.000 1.175 39 A CA 1.807 53.800 52.037 -0.074 0.000 0.628 39 A CB -1.462 17.619 19.000 0.135 0.000 0.814 39 A HN 0.926 nan 8.150 nan 0.000 0.444 40 A N -0.141 122.552 122.820 -0.212 0.000 1.902 40 A HA -0.156 4.166 4.320 0.003 0.000 0.217 40 A C 2.131 179.567 177.584 -0.247 0.000 1.181 40 A CA 1.938 53.826 52.037 -0.249 0.000 0.623 40 A CB -0.430 18.552 19.000 -0.030 0.000 0.818 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 K N -1.201 119.043 120.400 -0.260 0.000 2.057 41 K HA -0.207 4.115 4.320 0.003 0.000 0.207 41 K C 1.826 178.316 176.600 -0.183 0.000 1.049 41 K CA 1.568 57.711 56.287 -0.241 0.000 0.931 41 K CB -0.262 32.048 32.500 -0.317 0.000 0.714 41 K HN 0.606 nan 8.250 nan 0.000 0.440 42 H N -0.368 118.640 119.070 -0.105 0.000 2.470 42 H HA 0.070 4.628 4.556 0.003 0.000 0.289 42 H C 1.894 177.146 175.328 -0.127 0.000 1.033 42 H CA 1.050 57.041 56.048 -0.095 0.000 1.331 42 H CB -0.122 29.595 29.762 -0.076 0.000 1.414 42 H HN 0.347 nan 8.280 nan 0.000 0.545 43 A N 1.134 123.876 122.820 -0.131 0.000 1.929 43 A HA -0.119 4.203 4.320 0.003 0.000 0.216 43 A C 2.493 180.016 177.584 -0.102 0.000 1.176 43 A CA 0.944 52.874 52.037 -0.180 0.000 0.628 43 A CB -0.319 18.409 19.000 -0.452 0.000 0.816 43 A HN 0.213 nan 8.150 nan 0.000 0.444 44 R N -0.439 120.003 120.500 -0.097 0.000 2.081 44 R HA -0.104 4.238 4.340 0.003 0.000 0.235 44 R C 2.015 178.298 176.300 -0.029 0.000 1.131 44 R CA 1.349 57.414 56.100 -0.057 0.000 0.960 44 R CB -0.147 30.123 30.300 -0.051 0.000 0.856 44 R HN 0.275 nan 8.270 nan 0.000 0.436 45 K N 0.777 121.171 120.400 -0.009 0.000 2.026 45 K HA -0.150 4.172 4.320 0.003 0.000 0.208 45 K C 1.752 178.350 176.600 -0.004 0.000 1.048 45 K CA 1.507 57.798 56.287 0.007 0.000 0.929 45 K CB -0.092 32.431 32.500 0.038 0.000 0.713 45 K HN 0.354 nan 8.250 nan 0.000 0.439 46 E N -0.732 119.464 120.200 -0.007 0.000 2.482 46 E HA -0.023 4.329 4.350 0.003 0.000 0.196 46 E C 0.772 177.360 176.600 -0.020 0.000 1.047 46 E CA 0.441 56.833 56.400 -0.013 0.000 0.869 46 E CB 0.076 29.768 29.700 -0.013 0.000 0.836 46 E HN 0.506 nan 8.360 nan 0.000 0.520 47 G N 2.580 111.364 108.800 -0.027 0.000 2.143 47 G HA2 -0.285 3.677 3.960 0.003 0.000 0.248 47 G HA3 -0.285 3.677 3.960 0.003 0.000 0.248 47 G C 0.153 175.028 174.900 -0.041 0.000 0.991 47 G CA 0.173 45.253 45.100 -0.034 0.000 0.689 47 G HN 0.249 nan 8.290 nan 0.000 0.522 48 N N 0.599 119.276 118.700 -0.039 0.000 2.410 48 N HA 0.263 5.005 4.740 0.003 0.000 0.281 48 N C 1.340 176.827 175.510 -0.037 0.000 1.241 48 N CA 0.549 53.582 53.050 -0.028 0.000 0.998 48 N CB 0.803 39.285 38.487 -0.009 0.000 1.376 48 N HN 0.108 nan 8.380 nan 0.000 0.490 49 V N 2.144 122.016 119.914 -0.071 0.000 3.541 49 V HA -0.042 4.080 4.120 0.003 0.000 0.267 49 V C 1.626 177.631 176.094 -0.149 0.000 1.213 49 V CA 1.687 63.911 62.300 -0.126 0.000 1.149 49 V CB -0.232 31.486 31.823 -0.174 0.000 0.822 49 V HN 0.825 nan 8.190 nan 0.000 0.462 50 T N -3.824 110.678 114.554 -0.087 0.000 3.182 50 T HA 0.196 4.547 4.350 0.003 0.000 0.277 50 T C 1.596 176.289 174.700 -0.011 0.000 1.013 50 T CA 0.541 62.596 62.100 -0.074 0.000 0.900 50 T CB 0.685 69.515 68.868 -0.063 0.000 1.098 50 T HN 0.304 nan 8.240 nan 0.000 0.543 51 G N 1.135 109.967 108.800 0.053 0.000 2.650 51 G HA2 0.384 4.345 3.960 0.003 0.000 0.214 51 G HA3 0.384 4.345 3.960 0.003 0.000 0.214 51 G C 1.381 176.211 174.900 -0.118 0.000 1.136 51 G CA 0.118 45.268 45.100 0.082 0.000 0.789 51 G HN 1.228 nan 8.290 nan 0.000 0.536 52 G N -0.892 107.864 108.800 -0.073 0.000 2.175 52 G HA2 -0.242 3.720 3.960 0.003 0.000 0.244 52 G HA3 -0.242 3.720 3.960 0.003 0.000 0.244 52 G C 0.134 174.942 174.900 -0.153 0.000 0.982 52 G CA 0.218 45.248 45.100 -0.115 0.000 0.641 52 G HN 0.729 nan 8.290 nan 0.000 0.527 53 H N 1.607 120.663 119.070 -0.023 0.000 2.764 53 H HA 0.451 5.008 4.556 0.003 0.000 0.341 53 H C -1.908 173.405 175.328 -0.024 0.000 1.072 53 H CA -0.777 55.262 56.048 -0.016 0.000 1.444 53 H CB 0.471 30.219 29.762 -0.024 0.000 1.458 53 H HN 0.191 nan 8.280 nan 0.000 0.572 54 P HA -0.075 nan 4.420 nan 0.000 0.272 54 P C 0.686 178.036 177.300 0.083 0.000 1.230 54 P CA -0.177 62.984 63.100 0.101 0.000 0.788 54 P CB 0.801 32.565 31.700 0.107 0.000 0.949 55 V N -1.096 118.876 119.914 0.096 0.000 3.623 55 V HA 0.154 4.276 4.120 0.003 0.000 0.271 55 V C 0.393 176.537 176.094 0.083 0.000 1.248 55 V CA 1.065 63.414 62.300 0.081 0.000 1.156 55 V CB -1.170 30.734 31.823 0.135 0.000 0.870 55 V HN 0.665 nan 8.190 nan 0.000 0.453 56 S N -0.923 114.832 115.700 0.092 0.000 2.655 56 S HA 0.462 4.934 4.470 0.003 0.000 0.266 56 S C 0.083 174.724 174.600 0.069 0.000 1.149 56 S CA -0.666 57.574 58.200 0.067 0.000 0.818 56 S CB 1.276 64.513 63.200 0.061 0.000 1.130 56 S HN 0.133 nan 8.310 nan 0.000 0.476 57 R N 0.074 120.604 120.500 0.050 0.000 2.280 57 R HA 0.136 4.478 4.340 0.003 0.000 0.207 57 R C 2.169 178.517 176.300 0.080 0.000 1.043 57 R CA 0.971 57.099 56.100 0.046 0.000 1.006 57 R CB -0.749 29.566 30.300 0.026 0.000 0.885 57 R HN 0.800 nan 8.270 nan 0.000 0.467 58 G N 0.440 109.307 108.800 0.112 0.000 2.450 58 G HA2 -0.327 3.635 3.960 0.003 0.000 0.220 58 G HA3 -0.327 3.635 3.960 0.003 0.000 0.220 58 G C 1.459 176.582 174.900 0.372 0.000 1.130 58 G CA 1.444 46.679 45.100 0.224 0.000 0.760 58 G HN 0.397 nan 8.290 nan 0.000 0.557 59 T N 0.216 114.912 114.554 0.236 0.000 2.777 59 T HA 0.125 4.477 4.350 0.003 0.000 0.266 59 T C 2.617 177.220 174.700 -0.160 0.000 1.040 59 T CA 1.958 64.116 62.100 0.097 0.000 1.141 59 T CB -0.422 68.532 68.868 0.144 0.000 0.868 59 T HN 0.336 nan 8.240 nan 0.000 0.444 60 A N 1.536 124.311 122.820 -0.075 0.000 1.978 60 A HA -0.047 4.275 4.320 0.003 0.000 0.220 60 A C 2.472 180.004 177.584 -0.087 0.000 1.170 60 A CA 1.591 53.563 52.037 -0.109 0.000 0.636 60 A CB -0.558 18.410 19.000 -0.052 0.000 0.810 60 A HN 0.607 nan 8.150 nan 0.000 0.448 61 K N -1.049 119.334 120.400 -0.028 0.000 2.025 61 K HA -0.083 4.239 4.320 0.003 0.000 0.207 61 K C 1.887 178.412 176.600 -0.126 0.000 1.049 61 K CA 1.333 57.606 56.287 -0.023 0.000 0.933 61 K CB -0.381 32.166 32.500 0.077 0.000 0.714 61 K HN 0.430 nan 8.250 nan 0.000 0.438 62 L N 1.723 122.777 121.223 -0.281 0.000 2.156 62 L HA -0.083 4.259 4.340 0.003 0.000 0.208 62 L C 2.379 179.008 176.870 -0.402 0.000 1.095 62 L CA 1.401 55.910 54.840 -0.552 0.000 0.770 62 L CB -0.435 41.048 42.059 -0.960 0.000 0.914 62 L HN 0.041 nan 8.230 nan 0.000 0.439 63 R N -1.494 118.668 120.500 -0.563 0.000 2.081 63 R HA -0.264 4.078 4.340 0.003 0.000 0.235 63 R C 2.267 178.486 176.300 -0.136 0.000 1.131 63 R CA 1.971 57.757 56.100 -0.523 0.000 0.960 63 R CB -0.860 29.091 30.300 -0.581 0.000 0.856 63 R HN 0.535 nan 8.270 nan 0.000 0.436 64 W N 1.372 122.548 121.300 -0.207 0.000 2.321 64 W HA -0.225 4.437 4.660 0.003 0.000 0.306 64 W C 1.678 178.184 176.519 -0.022 0.000 1.217 64 W CA 1.779 59.065 57.345 -0.099 0.000 1.257 64 W CB -0.262 29.144 29.460 -0.089 0.000 1.145 64 W HN 0.089 nan 8.180 nan 0.000 0.509 65 L N -0.202 121.137 121.223 0.193 0.000 2.005 65 L HA -0.204 4.137 4.340 0.003 0.000 0.207 65 L C 2.605 179.501 176.870 0.043 0.000 1.072 65 L CA 1.568 56.520 54.840 0.186 0.000 0.744 65 L CB -1.593 40.494 42.059 0.047 0.000 0.895 65 L HN 0.083 nan 8.230 nan 0.000 0.433 66 V N -2.267 117.630 119.914 -0.027 0.000 2.548 66 V HA -0.170 3.952 4.120 0.003 0.000 0.249 66 V C 1.968 178.008 176.094 -0.090 0.000 1.055 66 V CA 1.471 63.752 62.300 -0.031 0.000 1.065 66 V CB -0.463 31.394 31.823 0.057 0.000 0.681 66 V HN 0.448 nan 8.190 nan 0.000 0.462 67 E N 0.255 120.380 120.200 -0.125 0.000 2.268 67 E HA -0.103 4.249 4.350 0.003 0.000 0.195 67 E C 2.024 178.454 176.600 -0.282 0.000 0.995 67 E CA 0.941 57.236 56.400 -0.175 0.000 0.836 67 E CB -0.043 29.546 29.700 -0.185 0.000 0.763 67 E HN 0.613 nan 8.360 nan 0.000 0.491 68 R N -0.023 120.239 120.500 -0.398 0.000 2.393 68 R HA 0.159 4.501 4.340 0.003 0.000 0.244 68 R C -0.103 175.834 176.300 -0.606 0.000 0.920 68 R CA -0.113 55.649 56.100 -0.563 0.000 1.076 68 R CB 0.501 30.309 30.300 -0.820 0.000 1.119 68 R HN -0.049 nan 8.270 nan 0.000 0.524 69 R N -1.552 118.720 120.500 -0.379 0.000 3.936 69 R HA -0.207 4.135 4.340 0.003 0.000 0.366 69 R C 0.181 176.317 176.300 -0.274 0.000 1.158 69 R CA 0.799 56.722 56.100 -0.295 0.000 0.969 69 R CB -2.988 27.142 30.300 -0.283 0.000 1.504 69 R HN 0.309 nan 8.270 nan 0.000 0.538 70 F N 0.955 120.813 119.950 -0.153 0.000 2.546 70 F HA -0.050 4.479 4.527 0.003 0.000 0.298 70 F C 1.084 176.781 175.800 -0.172 0.000 1.120 70 F CA 0.475 58.396 58.000 -0.131 0.000 1.456 70 F CB 0.263 39.209 39.000 -0.091 0.000 1.088 70 F HN 0.074 nan 8.300 nan 0.000 0.572 71 L N -2.850 118.357 121.223 -0.026 0.000 2.789 71 L HA 0.398 4.740 4.340 0.003 0.000 0.258 71 L C -1.215 175.593 176.870 -0.103 0.000 0.966 71 L CA -1.852 52.922 54.840 -0.110 0.000 0.916 71 L CB 1.244 43.213 42.059 -0.150 0.000 1.475 71 L HN -0.188 nan 8.230 nan 0.000 0.418 72 E N 2.753 122.889 120.200 -0.107 0.000 2.593 72 E HA 0.397 4.749 4.350 0.003 0.000 0.232 72 E C -2.520 174.030 176.600 -0.085 0.000 1.026 72 E CA -1.615 54.731 56.400 -0.091 0.000 0.772 72 E CB 1.615 31.265 29.700 -0.083 0.000 1.310 72 E HN 0.521 nan 8.360 nan 0.000 0.413 73 P HA -0.072 nan 4.420 nan 0.000 0.263 73 P C -0.466 176.790 177.300 -0.073 0.000 1.175 73 P CA 0.259 63.307 63.100 -0.085 0.000 0.761 73 P CB 1.184 32.818 31.700 -0.109 0.000 0.794 74 V N 1.748 121.628 119.914 -0.056 0.000 3.147 74 V HA 0.605 4.727 4.120 0.003 0.000 0.299 74 V C 0.482 176.556 176.094 -0.033 0.000 1.302 74 V CA 0.628 62.901 62.300 -0.046 0.000 1.015 74 V CB 1.420 33.221 31.823 -0.037 0.000 1.086 74 V HN 0.999 nan 8.190 nan 0.000 0.437 75 G N 4.163 112.943 108.800 -0.033 0.000 2.611 75 G HA2 -0.316 3.646 3.960 0.003 0.000 0.301 75 G HA3 -0.316 3.646 3.960 0.003 0.000 0.301 75 G C 0.133 175.018 174.900 -0.026 0.000 1.233 75 G CA 0.795 45.880 45.100 -0.025 0.000 0.993 75 G HN 1.316 nan 8.290 nan 0.000 0.553 76 K N 0.098 120.492 120.400 -0.010 0.000 2.258 76 K HA 0.539 4.861 4.320 0.003 0.000 0.284 76 K C -0.395 176.203 176.600 -0.003 0.000 1.051 76 K CA -0.561 55.722 56.287 -0.007 0.000 0.923 76 K CB 0.921 33.430 32.500 0.015 0.000 1.046 76 K HN 0.403 nan 8.250 nan 0.000 0.474 77 V N 6.733 126.633 119.914 -0.024 0.000 2.398 77 V HA 0.397 4.519 4.120 0.003 0.000 0.286 77 V C -0.083 175.987 176.094 -0.040 0.000 1.026 77 V CA -0.741 61.543 62.300 -0.027 0.000 0.868 77 V CB 1.364 33.160 31.823 -0.046 0.000 0.982 77 V HN 0.715 nan 8.190 nan 0.000 0.443 78 I N 3.836 124.387 120.570 -0.032 0.000 2.389 78 I HA 0.402 4.574 4.170 0.003 0.000 0.288 78 I C -0.956 175.091 176.117 -0.118 0.000 0.999 78 I CA -0.368 60.879 61.300 -0.088 0.000 1.129 78 I CB 1.985 39.971 38.000 -0.023 0.000 1.288 78 I HN 0.532 nan 8.210 nan 0.000 0.444 79 D N 7.486 127.797 120.400 -0.147 0.000 2.460 79 D HA 0.325 4.967 4.640 0.003 0.000 0.232 79 D C -0.931 175.276 176.300 -0.154 0.000 1.079 79 D CA -0.458 53.496 54.000 -0.077 0.000 0.864 79 D CB 1.010 41.805 40.800 -0.007 0.000 1.048 79 D HN 0.091 nan 8.370 nan 0.000 0.523 80 L N 3.073 124.178 121.223 -0.196 0.000 2.319 80 L HA 0.450 4.792 4.340 0.003 0.000 0.280 80 L C 1.532 178.284 176.870 -0.196 0.000 1.099 80 L CA 0.193 54.892 54.840 -0.236 0.000 0.828 80 L CB 0.760 42.584 42.059 -0.391 0.000 1.150 80 L HN 0.713 nan 8.230 nan 0.000 0.442 81 G N 2.281 110.981 108.800 -0.167 0.000 2.289 81 G HA2 -0.291 3.671 3.960 0.003 0.000 0.280 81 G HA3 -0.291 3.671 3.960 0.003 0.000 0.280 81 G C 0.988 175.779 174.900 -0.183 0.000 1.089 81 G CA 0.275 45.273 45.100 -0.169 0.000 0.939 81 G HN 1.050 nan 8.290 nan 0.000 0.499 82 C N -1.061 118.154 119.300 -0.142 0.000 2.432 82 C HA 0.452 4.914 4.460 0.003 0.000 0.282 82 C C 2.756 177.675 174.990 -0.119 0.000 1.388 82 C CA 0.815 59.748 59.018 -0.143 0.000 1.777 82 C CB -1.249 26.420 27.740 -0.117 0.000 1.882 82 C HN 2.489 nan 8.230 nan 0.000 0.520 83 G N 1.169 109.921 108.800 -0.079 0.000 2.622 83 G HA2 -0.386 3.576 3.960 0.003 0.000 0.307 83 G HA3 -0.386 3.576 3.960 0.003 0.000 0.307 83 G C 1.049 175.947 174.900 -0.003 0.000 1.226 83 G CA 0.873 45.952 45.100 -0.036 0.000 0.997 83 G HN 0.554 nan 8.290 nan 0.000 0.551 84 R N 1.328 121.838 120.500 0.017 0.000 2.115 84 R HA 0.231 4.573 4.340 0.003 0.000 0.230 84 R C 2.162 178.532 176.300 0.117 0.000 1.111 84 R CA 1.779 57.921 56.100 0.070 0.000 0.976 84 R CB -0.352 29.994 30.300 0.077 0.000 0.870 84 R HN 1.944 nan 8.270 nan 0.000 0.445 85 G N -1.950 106.891 108.800 0.068 0.000 2.164 85 G HA2 -0.166 3.796 3.960 0.003 0.000 0.154 85 G HA3 -0.166 3.796 3.960 0.003 0.000 0.154 85 G C 0.741 175.749 174.900 0.179 0.000 1.014 85 G CA -0.011 45.110 45.100 0.035 0.000 0.683 85 G HN 0.449 nan 8.290 nan 0.000 0.500 86 G N -0.070 108.863 108.800 0.223 0.000 2.469 86 G HA2 -0.159 3.803 3.960 0.003 0.000 0.220 86 G HA3 -0.159 3.803 3.960 0.003 0.000 0.220 86 G C 1.417 176.590 174.900 0.455 0.000 1.136 86 G CA 1.787 47.081 45.100 0.323 0.000 0.759 86 G HN 0.442 nan 8.290 nan 0.000 0.562 87 W N -0.078 121.276 121.300 0.089 0.000 2.494 87 W HA 0.164 4.826 4.660 0.003 0.000 0.286 87 W C 2.704 179.259 176.519 0.060 0.000 1.218 87 W CA -0.333 57.069 57.345 0.096 0.000 1.313 87 W CB -1.206 28.277 29.460 0.038 0.000 1.105 87 W HN 0.174 nan 8.180 nan 0.000 0.561 88 C N -0.879 118.525 119.300 0.173 0.000 2.436 88 C HA -0.232 4.230 4.460 0.003 0.000 0.277 88 C C 2.500 177.461 174.990 -0.049 0.000 1.241 88 C CA 0.814 59.804 59.018 -0.047 0.000 1.721 88 C CB -1.522 26.058 27.740 -0.266 0.000 2.043 88 C HN 0.258 nan 8.230 nan 0.000 0.472 89 Y N -0.759 119.631 120.300 0.150 0.000 2.274 89 Y HA -0.167 4.385 4.550 0.003 0.000 0.290 89 Y C 2.380 178.372 175.900 0.154 0.000 1.145 89 Y CA 1.685 59.872 58.100 0.144 0.000 1.203 89 Y CB -1.039 37.516 38.460 0.158 0.000 0.984 89 Y HN 0.455 nan 8.280 nan 0.000 0.533 90 Y N -0.359 120.071 120.300 0.217 0.000 2.220 90 Y HA -0.210 4.342 4.550 0.003 0.000 0.291 90 Y C 2.175 178.114 175.900 0.064 0.000 1.129 90 Y CA 1.275 59.452 58.100 0.128 0.000 1.161 90 Y CB -0.376 38.133 38.460 0.082 0.000 0.997 90 Y HN -0.022 nan 8.280 nan 0.000 0.522 91 M N 0.003 119.529 119.600 -0.124 0.000 2.213 91 M HA -0.128 4.354 4.480 0.003 0.000 0.263 91 M C 2.339 178.527 176.300 -0.187 0.000 1.062 91 M CA 1.488 56.656 55.300 -0.219 0.000 1.105 91 M CB -1.662 30.884 32.600 -0.090 0.000 1.385 91 M HN 0.450 nan 8.290 nan 0.000 0.417 92 A N 0.179 122.938 122.820 -0.101 0.000 2.125 92 A HA -0.106 4.216 4.320 0.003 0.000 0.219 92 A C 2.130 179.624 177.584 -0.149 0.000 1.156 92 A CA 1.970 53.946 52.037 -0.103 0.000 0.671 92 A CB -0.979 18.011 19.000 -0.016 0.000 0.794 92 A HN 0.621 nan 8.150 nan 0.000 0.459 93 T N -3.177 111.306 114.554 -0.119 0.000 3.107 93 T HA 0.110 4.462 4.350 0.003 0.000 0.249 93 T C 0.477 175.152 174.700 -0.042 0.000 1.096 93 T CA -0.136 61.966 62.100 0.004 0.000 1.012 93 T CB -0.067 68.871 68.868 0.117 0.000 0.977 93 T HN 0.289 nan 8.240 nan 0.000 0.527 94 Q N 2.279 121.975 119.800 -0.173 0.000 2.279 94 Q HA 0.231 4.573 4.340 0.003 0.000 0.256 94 Q C 1.197 177.147 176.000 -0.083 0.000 0.937 94 Q CA -0.442 55.271 55.803 -0.150 0.000 0.933 94 Q CB 1.666 30.273 28.738 -0.218 0.000 1.189 94 Q HN 0.424 nan 8.270 nan 0.000 0.417 95 K N 2.725 123.101 120.400 -0.040 0.000 2.113 95 K HA -0.181 4.141 4.320 0.003 0.000 0.208 95 K C 1.022 177.596 176.600 -0.043 0.000 1.047 95 K CA 1.270 57.543 56.287 -0.024 0.000 0.928 95 K CB -0.016 32.477 32.500 -0.010 0.000 0.716 95 K HN 0.308 nan 8.250 nan 0.000 0.446 96 R N 1.127 121.594 120.500 -0.055 0.000 2.236 96 R HA 0.121 4.463 4.340 0.003 0.000 0.208 96 R C 0.402 176.667 176.300 -0.059 0.000 1.036 96 R CA 0.125 56.193 56.100 -0.053 0.000 1.001 96 R CB -0.344 29.924 30.300 -0.054 0.000 0.896 96 R HN 0.060 nan 8.270 nan 0.000 0.464 97 V N 2.729 122.597 119.914 -0.075 0.000 2.530 97 V HA 0.012 4.134 4.120 0.003 0.000 0.282 97 V C 1.439 177.485 176.094 -0.081 0.000 1.048 97 V CA 0.086 62.338 62.300 -0.080 0.000 0.997 97 V CB 1.512 33.273 31.823 -0.104 0.000 0.987 97 V HN 0.330 nan 8.190 nan 0.000 0.477 98 Q N 2.883 122.640 119.800 -0.071 0.000 2.211 98 Q HA 0.381 4.723 4.340 0.003 0.000 0.242 98 Q C 0.289 176.242 176.000 -0.078 0.000 0.825 98 Q CA -0.130 55.629 55.803 -0.073 0.000 0.951 98 Q CB 1.420 30.125 28.738 -0.056 0.000 1.130 98 Q HN 0.772 nan 8.270 nan 0.000 0.496 99 E N 0.515 120.671 120.200 -0.073 0.000 2.347 99 E HA 0.430 4.782 4.350 0.003 0.000 0.285 99 E C -1.880 174.674 176.600 -0.078 0.000 0.925 99 E CA -0.673 55.683 56.400 -0.074 0.000 0.779 99 E CB 2.616 32.284 29.700 -0.053 0.000 1.233 99 E HN 0.047 nan 8.360 nan 0.000 0.414 100 V N 4.320 124.177 119.914 -0.095 0.000 2.444 100 V HA 0.572 4.693 4.120 0.003 0.000 0.294 100 V C -0.349 175.660 176.094 -0.141 0.000 1.022 100 V CA -0.819 61.415 62.300 -0.109 0.000 0.850 100 V CB 1.573 33.326 31.823 -0.117 0.000 0.992 100 V HN 0.543 nan 8.190 nan 0.000 0.426 101 R N 2.661 123.059 120.500 -0.170 0.000 2.439 101 R HA 0.721 5.063 4.340 0.003 0.000 0.310 101 R C -0.143 175.914 176.300 -0.405 0.000 0.955 101 R CA -0.334 55.597 56.100 -0.282 0.000 0.853 101 R CB 1.851 31.997 30.300 -0.257 0.000 1.171 101 R HN 0.906 nan 8.270 nan 0.000 0.449 102 G N 2.781 111.305 108.800 -0.461 0.000 2.495 102 G HA2 0.602 4.564 3.960 0.003 0.000 0.318 102 G HA3 0.602 4.564 3.960 0.003 0.000 0.318 102 G C -1.509 173.089 174.900 -0.505 0.000 1.257 102 G CA -0.274 44.580 45.100 -0.411 0.000 0.962 102 G HN 0.448 nan 8.290 nan 0.000 0.483 103 Y N 0.018 120.262 120.300 -0.094 0.000 2.425 103 Y HA 0.687 5.239 4.550 0.003 0.000 0.344 103 Y C 0.478 176.312 175.900 -0.110 0.000 0.969 103 Y CA -0.754 57.297 58.100 -0.081 0.000 1.052 103 Y CB 3.229 41.644 38.460 -0.075 0.000 1.215 103 Y HN 0.606 nan 8.280 nan 0.000 0.451 104 T N 1.628 116.231 114.554 0.082 0.000 2.894 104 T HA 0.191 4.543 4.350 0.003 0.000 0.309 104 T C 0.493 175.177 174.700 -0.026 0.000 1.208 104 T CA -0.737 61.357 62.100 -0.010 0.000 1.016 104 T CB 1.889 70.745 68.868 -0.020 0.000 1.192 104 T HN 0.795 nan 8.240 nan 0.000 0.491 105 K N 1.886 122.226 120.400 -0.101 0.000 2.026 105 K HA 0.195 4.517 4.320 0.003 0.000 0.208 105 K C 1.136 177.675 176.600 -0.101 0.000 1.048 105 K CA 1.563 57.754 56.287 -0.160 0.000 0.929 105 K CB -0.850 31.414 32.500 -0.394 0.000 0.713 105 K HN 1.003 nan 8.250 nan 0.000 0.439 106 G N -0.381 108.392 108.800 -0.044 0.000 2.749 106 G HA2 0.016 3.978 3.960 0.003 0.000 0.242 106 G HA3 0.016 3.978 3.960 0.003 0.000 0.242 106 G C 0.271 175.205 174.900 0.057 0.000 1.364 106 G CA -0.197 44.930 45.100 0.045 0.000 0.888 106 G HN 0.991 nan 8.290 nan 0.000 0.566 107 G N -1.795 107.054 108.800 0.082 0.000 2.712 107 G HA2 0.330 4.292 3.960 0.003 0.000 0.683 107 G HA3 0.330 4.292 3.960 0.003 0.000 0.683 107 G C -1.889 173.090 174.900 0.132 0.000 1.320 107 G CA 0.371 45.524 45.100 0.088 0.000 0.847 107 G HN 1.563 nan 8.290 nan 0.000 0.553 108 P HA 0.271 nan 4.420 nan 0.000 0.258 108 P C 1.256 178.616 177.300 0.101 0.000 1.172 108 P CA 2.048 65.201 63.100 0.089 0.000 0.762 108 P CB 0.325 32.065 31.700 0.066 0.000 0.764 109 G N 2.019 110.838 108.800 0.031 0.000 2.268 109 G HA2 -0.184 3.778 3.960 0.003 0.000 0.240 109 G HA3 -0.184 3.778 3.960 0.003 0.000 0.240 109 G C 0.191 174.974 174.900 -0.196 0.000 1.010 109 G CA -0.212 44.842 45.100 -0.076 0.000 0.618 109 G HN 0.720 nan 8.290 nan 0.000 0.516 110 H N 1.147 120.228 119.070 0.018 0.000 2.479 110 H HA 0.509 5.067 4.556 0.003 0.000 0.335 110 H C -0.084 175.250 175.328 0.010 0.000 1.142 110 H CA -0.598 55.457 56.048 0.012 0.000 1.234 110 H CB 1.393 31.163 29.762 0.013 0.000 1.503 110 H HN 0.311 nan 8.280 nan 0.000 0.510 111 E N 1.876 122.141 120.200 0.108 0.000 2.392 111 E HA 0.030 4.382 4.350 0.003 0.000 0.264 111 E C 0.020 176.663 176.600 0.072 0.000 1.024 111 E CA 0.057 56.496 56.400 0.066 0.000 0.903 111 E CB 0.675 30.398 29.700 0.039 0.000 0.963 111 E HN 0.364 nan 8.360 nan 0.000 0.432 112 E N 3.332 123.567 120.200 0.058 0.000 2.214 112 E HA 0.292 4.644 4.350 0.003 0.000 0.274 112 E C -2.202 174.431 176.600 0.055 0.000 0.977 112 E CA -2.370 54.063 56.400 0.055 0.000 0.827 112 E CB 0.790 30.522 29.700 0.053 0.000 1.130 112 E HN 0.310 nan 8.360 nan 0.000 0.394 113 P HA 0.013 nan 4.420 nan 0.000 0.268 113 P C -0.534 176.825 177.300 0.098 0.000 1.204 113 P CA -0.090 63.050 63.100 0.067 0.000 0.768 113 P CB 0.639 32.364 31.700 0.042 0.000 0.842 114 Q N 2.444 122.334 119.800 0.149 0.000 2.290 114 Q HA 0.384 4.726 4.340 0.003 0.000 0.259 114 Q C -0.141 175.989 176.000 0.217 0.000 0.941 114 Q CA -0.549 55.339 55.803 0.142 0.000 0.912 114 Q CB 1.330 30.135 28.738 0.112 0.000 1.244 114 Q HN 0.491 nan 8.270 nan 0.000 0.441 115 L N 3.633 124.937 121.223 0.134 0.000 2.261 115 L HA 0.419 4.761 4.340 0.003 0.000 0.289 115 L C 0.412 177.266 176.870 -0.026 0.000 1.059 115 L CA -0.671 54.254 54.840 0.143 0.000 0.816 115 L CB 0.421 42.540 42.059 0.100 0.000 1.191 115 L HN 0.356 nan 8.230 nan 0.000 0.431 116 V N 1.204 121.033 119.914 -0.142 0.000 3.156 116 V HA 0.501 4.623 4.120 0.003 0.000 0.311 116 V C -0.411 175.353 176.094 -0.550 0.000 1.208 116 V CA -0.790 61.291 62.300 -0.365 0.000 1.063 116 V CB 2.166 33.738 31.823 -0.419 0.000 1.098 116 V HN 0.730 nan 8.190 nan 0.000 0.452 117 Q N 1.441 120.858 119.800 -0.638 0.000 2.462 117 Q HA 0.380 4.722 4.340 0.003 0.000 0.395 117 Q C 0.065 175.852 176.000 -0.355 0.000 0.911 117 Q CA -0.252 54.948 55.803 -1.005 0.000 1.112 117 Q CB 0.973 28.982 28.738 -1.214 0.000 1.350 117 Q HN 0.954 nan 8.270 nan 0.000 0.407 118 S N -0.680 114.930 115.700 -0.149 0.000 2.608 118 S HA 0.146 4.618 4.470 0.003 0.000 0.261 118 S C -0.095 174.693 174.600 0.315 0.000 1.314 118 S CA -0.741 57.493 58.200 0.057 0.000 0.992 118 S CB 0.575 63.775 63.200 -0.000 0.000 0.935 118 S HN 0.381 nan 8.310 nan 0.000 0.564 119 Y N 1.693 122.093 120.300 0.167 0.000 2.865 119 Y HA 0.288 4.839 4.550 0.003 0.000 0.338 119 Y C 1.502 177.516 175.900 0.190 0.000 1.269 119 Y CA 1.096 59.303 58.100 0.177 0.000 1.585 119 Y CB -0.743 37.771 38.460 0.089 0.000 1.224 119 Y HN 1.232 nan 8.280 nan 0.000 0.554 120 G N 5.769 114.341 108.800 -0.379 0.000 2.159 120 G HA2 -0.326 3.636 3.960 0.003 0.000 0.256 120 G HA3 -0.326 3.636 3.960 0.003 0.000 0.256 120 G C 0.925 175.741 174.900 -0.140 0.000 0.977 120 G CA 0.395 45.236 45.100 -0.432 0.000 0.652 120 G HN 1.065 nan 8.290 nan 0.000 0.531 121 W N 2.075 123.373 121.300 -0.003 0.000 2.359 121 W HA -0.184 4.477 4.660 0.002 0.000 0.275 121 W C 1.507 178.058 176.519 0.053 0.000 1.217 121 W CA 1.305 58.727 57.345 0.128 0.000 1.196 121 W CB -1.196 28.367 29.460 0.171 0.000 1.129 121 W HN 0.532 nan 8.180 nan 0.000 0.566 122 N N 3.062 121.234 118.700 -0.880 0.000 2.381 122 N HA -0.198 4.544 4.740 0.003 0.000 0.182 122 N C 1.634 176.926 175.510 -0.364 0.000 1.025 122 N CA 1.830 54.391 53.050 -0.815 0.000 0.888 122 N CB -1.218 36.736 38.487 -0.889 0.000 0.965 122 N HN 0.585 nan 8.380 nan 0.000 0.438 123 I N -2.111 118.300 120.570 -0.264 0.000 3.793 123 I HA 0.215 4.387 4.170 0.003 0.000 0.315 123 I C -0.240 175.801 176.117 -0.126 0.000 1.275 123 I CA -0.260 60.934 61.300 -0.177 0.000 1.214 123 I CB 0.134 38.033 38.000 -0.169 0.000 1.018 123 I HN -0.259 nan 8.210 nan 0.000 0.439 124 V N 1.534 121.391 119.914 -0.095 0.000 2.481 124 V HA 0.375 4.497 4.120 0.003 0.000 0.286 124 V C 0.037 176.090 176.094 -0.067 0.000 1.042 124 V CA -0.052 62.193 62.300 -0.092 0.000 0.928 124 V CB 1.279 33.034 31.823 -0.112 0.000 0.986 124 V HN 0.323 nan 8.190 nan 0.000 0.462 125 T N 6.351 120.843 114.554 -0.103 0.000 2.985 125 T HA 0.527 4.879 4.350 0.003 0.000 0.315 125 T C -0.469 174.154 174.700 -0.129 0.000 1.001 125 T CA -0.299 61.754 62.100 -0.078 0.000 1.016 125 T CB 0.746 69.574 68.868 -0.067 0.000 0.993 125 T HN 0.487 nan 8.240 nan 0.000 0.454 126 M N 2.976 122.522 119.600 -0.090 0.000 2.294 126 M HA 0.487 4.969 4.480 0.003 0.000 0.335 126 M C -0.184 176.104 176.300 -0.020 0.000 1.079 126 M CA -0.764 54.474 55.300 -0.103 0.000 0.982 126 M CB 2.139 34.684 32.600 -0.092 0.000 1.651 126 M HN 0.263 nan 8.290 nan 0.000 0.437 127 K N 1.956 122.367 120.400 0.019 0.000 2.394 127 K HA 0.467 4.789 4.320 0.003 0.000 0.260 127 K C -0.741 175.939 176.600 0.132 0.000 0.967 127 K CA -0.273 56.084 56.287 0.118 0.000 0.855 127 K CB 1.741 34.380 32.500 0.231 0.000 1.101 127 K HN 0.694 nan 8.250 nan 0.000 0.433 128 S N 2.207 117.957 115.700 0.084 0.000 2.686 128 S HA 0.524 4.996 4.470 0.003 0.000 0.270 128 S C 0.686 175.321 174.600 0.058 0.000 1.194 128 S CA 0.646 58.884 58.200 0.063 0.000 0.990 128 S CB 0.718 63.947 63.200 0.049 0.000 1.029 128 S HN 0.993 nan 8.310 nan 0.000 0.560 129 G N -0.269 108.550 108.800 0.033 0.000 2.153 129 G HA2 -0.183 3.778 3.960 0.003 0.000 0.252 129 G HA3 -0.183 3.778 3.960 0.003 0.000 0.252 129 G C -0.185 174.729 174.900 0.023 0.000 0.994 129 G CA 0.297 45.412 45.100 0.024 0.000 0.698 129 G HN 0.972 nan 8.290 nan 0.000 0.521 130 V N 1.108 121.032 119.914 0.018 0.000 2.326 130 V HA 0.402 4.524 4.120 0.003 0.000 0.281 130 V C -0.237 175.836 176.094 -0.035 0.000 1.015 130 V CA -0.994 61.305 62.300 -0.001 0.000 0.823 130 V CB 1.758 33.573 31.823 -0.014 0.000 1.009 130 V HN 0.337 nan 8.190 nan 0.000 0.436 131 D N 4.010 124.412 120.400 0.003 0.000 2.339 131 D HA 0.116 4.758 4.640 0.003 0.000 0.241 131 D C 1.204 177.420 176.300 -0.141 0.000 1.183 131 D CA -0.226 53.740 54.000 -0.057 0.000 0.859 131 D CB 2.034 42.909 40.800 0.124 0.000 1.067 131 D HN 0.425 nan 8.370 nan 0.000 0.484 132 V N 2.480 122.226 119.914 -0.279 0.000 2.867 132 V HA -0.147 3.975 4.120 0.003 0.000 0.260 132 V C 1.881 177.839 176.094 -0.228 0.000 1.099 132 V CA 1.008 63.163 62.300 -0.242 0.000 1.122 132 V CB -1.280 30.367 31.823 -0.294 0.000 0.708 132 V HN 0.440 nan 8.190 nan 0.000 0.490 133 F N -0.263 119.500 119.950 -0.311 0.000 2.451 133 F HA 0.040 4.569 4.527 0.004 0.000 0.299 133 F C 1.878 177.395 175.800 -0.471 0.000 1.101 133 F CA 1.285 59.021 58.000 -0.441 0.000 1.436 133 F CB -0.184 38.420 39.000 -0.659 0.000 1.074 133 F HN 0.239 nan 8.300 nan 0.000 0.553 134 Y N -1.384 119.019 120.300 0.172 0.000 2.481 134 Y HA 0.226 4.778 4.550 0.003 0.000 0.247 134 Y C 0.927 176.851 175.900 0.040 0.000 1.151 134 Y CA -0.577 57.579 58.100 0.092 0.000 1.238 134 Y CB 0.163 38.660 38.460 0.061 0.000 1.179 134 Y HN -0.287 nan 8.280 nan 0.000 0.524 135 R N 3.728 124.299 120.500 0.118 0.000 2.234 135 R HA 0.226 4.567 4.340 0.003 0.000 0.324 135 R C -2.572 173.728 176.300 -0.001 0.000 1.054 135 R CA -1.876 54.251 56.100 0.044 0.000 0.912 135 R CB 0.433 30.720 30.300 -0.021 0.000 1.030 135 R HN -0.035 nan 8.270 nan 0.000 0.455 136 P HA -0.025 nan 4.420 nan 0.000 0.268 136 P C -0.578 176.453 177.300 -0.448 0.000 1.205 136 P CA -0.130 62.856 63.100 -0.190 0.000 0.771 136 P CB 0.973 32.598 31.700 -0.125 0.000 0.858 137 S N 1.824 117.057 115.700 -0.778 0.000 2.576 137 S HA 0.155 4.627 4.470 0.003 0.000 0.272 137 S C -0.012 174.073 174.600 -0.859 0.000 1.352 137 S CA -0.292 56.963 58.200 -1.575 0.000 1.021 137 S CB 0.432 62.800 63.200 -1.387 0.000 0.887 137 S HN 0.512 nan 8.310 nan 0.000 0.542 138 E N -0.260 119.461 120.200 -0.799 0.000 2.336 138 E HA 0.434 4.786 4.350 0.003 0.000 0.267 138 E C -0.976 175.667 176.600 0.071 0.000 0.906 138 E CA -1.014 55.310 56.400 -0.126 0.000 0.781 138 E CB 1.622 31.409 29.700 0.144 0.000 1.261 138 E HN 0.673 nan 8.360 nan 0.000 0.436 139 C N 1.580 120.922 119.300 0.071 0.000 2.644 139 C HA 0.495 4.957 4.460 0.003 0.000 0.417 139 C C 0.549 175.623 174.990 0.139 0.000 1.304 139 C CA -0.461 58.613 59.018 0.094 0.000 2.035 139 C CB -1.414 26.354 27.740 0.047 0.000 2.673 139 C HN 0.791 nan 8.230 nan 0.000 0.602 140 C N 1.636 121.018 119.300 0.136 0.000 3.306 140 C HA 0.502 4.964 4.460 0.003 0.000 0.335 140 C C 0.192 175.234 174.990 0.088 0.000 1.382 140 C CA -0.624 58.463 59.018 0.115 0.000 1.254 140 C CB 1.028 28.858 27.740 0.149 0.000 1.555 140 C HN 0.809 nan 8.230 nan 0.000 0.463 141 D N 0.130 120.566 120.400 0.059 0.000 2.388 141 D HA 0.144 4.786 4.640 0.003 0.000 0.208 141 D C 0.087 176.415 176.300 0.046 0.000 1.035 141 D CA 1.020 55.048 54.000 0.047 0.000 0.875 141 D CB 0.758 41.572 40.800 0.023 0.000 0.984 141 D HN 0.725 nan 8.370 nan 0.000 0.508 142 T N 1.471 116.049 114.554 0.040 0.000 2.881 142 T HA 0.391 4.743 4.350 0.003 0.000 0.291 142 T C -1.000 173.727 174.700 0.045 0.000 0.990 142 T CA -0.525 61.594 62.100 0.033 0.000 0.976 142 T CB 2.213 71.076 68.868 -0.008 0.000 0.970 142 T HN -0.136 nan 8.240 nan 0.000 0.438 143 L N 5.141 126.407 121.223 0.072 0.000 2.313 143 L HA 0.725 5.067 4.340 0.003 0.000 0.283 143 L C -1.469 175.439 176.870 0.063 0.000 1.013 143 L CA -0.540 54.325 54.840 0.043 0.000 0.816 143 L CB 0.750 42.828 42.059 0.032 0.000 1.236 143 L HN 0.590 nan 8.230 nan 0.000 0.419 144 L N 4.799 126.053 121.223 0.053 0.000 2.362 144 L HA 0.715 5.057 4.340 0.003 0.000 0.271 144 L C -1.015 175.953 176.870 0.164 0.000 1.002 144 L CA -0.687 54.272 54.840 0.200 0.000 0.818 144 L CB 2.091 44.345 42.059 0.325 0.000 1.298 144 L HN 0.671 nan 8.230 nan 0.000 0.420 145 C N 1.175 120.651 119.300 0.294 0.000 2.752 145 C HA 0.432 4.894 4.460 0.003 0.000 0.360 145 C C -0.533 174.529 174.990 0.119 0.000 1.081 145 C CA -0.373 58.698 59.018 0.088 0.000 1.272 145 C CB 1.452 29.194 27.740 0.002 0.000 1.754 145 C HN 0.929 nan 8.230 nan 0.000 0.483 146 D N 3.765 124.067 120.400 -0.164 0.000 2.720 146 D HA 0.374 5.016 4.640 0.003 0.000 0.285 146 D C 0.088 176.288 176.300 -0.166 0.000 1.359 146 D CA 0.063 53.908 54.000 -0.259 0.000 0.818 146 D CB 0.068 40.330 40.800 -0.897 0.000 1.108 146 D HN 0.639 nan 8.370 nan 0.000 0.474 147 I N 0.200 120.705 120.570 -0.109 0.000 2.472 147 I HA 0.521 4.693 4.170 0.003 0.000 0.290 147 I C 0.800 176.907 176.117 -0.018 0.000 1.016 147 I CA -0.167 61.086 61.300 -0.078 0.000 1.348 147 I CB 1.722 39.650 38.000 -0.120 0.000 1.417 147 I HN 0.138 nan 8.210 nan 0.000 0.521 148 G N 5.190 113.997 108.800 0.011 0.000 3.163 148 G HA2 0.067 4.028 3.960 0.003 0.000 0.266 148 G HA3 0.067 4.028 3.960 0.003 0.000 0.266 148 G C -0.915 174.016 174.900 0.052 0.000 3.692 148 G CA -0.719 44.402 45.100 0.034 0.000 0.490 148 G HN 0.437 nan 8.290 nan 0.000 0.318 149 E N 1.959 122.205 120.200 0.077 0.000 2.104 149 E HA 0.237 4.589 4.350 0.003 0.000 0.278 149 E C 1.140 177.785 176.600 0.075 0.000 1.127 149 E CA 0.009 56.457 56.400 0.080 0.000 0.897 149 E CB 1.188 30.951 29.700 0.104 0.000 1.043 149 E HN 0.665 nan 8.360 nan 0.000 0.410 150 S N 2.235 117.980 115.700 0.075 0.000 2.573 150 S HA 0.224 4.696 4.470 0.003 0.000 0.277 150 S C 0.367 175.011 174.600 0.072 0.000 1.346 150 S CA -0.615 57.638 58.200 0.089 0.000 1.034 150 S CB 1.234 64.501 63.200 0.110 0.000 0.879 150 S HN 0.328 nan 8.310 nan 0.000 0.528 151 S N 0.185 115.930 115.700 0.076 0.000 2.546 151 S HA 0.471 4.943 4.470 0.003 0.000 0.274 151 S C 0.776 175.405 174.600 0.049 0.000 1.121 151 S CA -0.214 58.017 58.200 0.052 0.000 0.887 151 S CB 1.313 64.541 63.200 0.047 0.000 1.094 151 S HN 1.006 nan 8.310 nan 0.000 0.474 152 S N 1.993 117.703 115.700 0.016 0.000 2.474 152 S HA 0.041 4.513 4.470 0.003 0.000 0.235 152 S C 0.919 175.528 174.600 0.015 0.000 0.997 152 S CA 0.566 58.764 58.200 -0.003 0.000 0.949 152 S CB -0.293 62.882 63.200 -0.041 0.000 0.766 152 S HN 0.763 nan 8.310 nan 0.000 0.517 153 S N 0.869 116.585 115.700 0.026 0.000 2.430 153 S HA 0.661 5.133 4.470 0.003 0.000 0.289 153 S C 1.072 175.707 174.600 0.057 0.000 1.143 153 S CA -0.305 57.914 58.200 0.032 0.000 1.067 153 S CB 1.047 64.256 63.200 0.015 0.000 0.964 153 S HN 0.406 nan 8.310 nan 0.000 0.485 154 A N 4.289 127.160 122.820 0.085 0.000 2.019 154 A HA -0.061 4.261 4.320 0.003 0.000 0.219 154 A C 2.073 179.673 177.584 0.026 0.000 1.164 154 A CA 1.370 53.468 52.037 0.102 0.000 0.644 154 A CB -0.542 18.582 19.000 0.208 0.000 0.805 154 A HN 0.898 nan 8.150 nan 0.000 0.449 155 E N 0.335 120.552 120.200 0.028 0.000 2.072 155 E HA -0.109 4.243 4.350 0.003 0.000 0.190 155 E C 1.996 178.608 176.600 0.021 0.000 0.982 155 E CA 1.498 57.906 56.400 0.012 0.000 0.803 155 E CB -0.202 29.502 29.700 0.007 0.000 0.755 155 E HN 0.323 nan 8.360 nan 0.000 0.453 156 V N 1.831 121.759 119.914 0.023 0.000 2.295 156 V HA -0.244 3.878 4.120 0.003 0.000 0.246 156 V C 2.303 178.433 176.094 0.060 0.000 1.049 156 V CA 2.154 64.476 62.300 0.036 0.000 1.024 156 V CB -0.501 31.338 31.823 0.026 0.000 0.648 156 V HN 0.282 nan 8.190 nan 0.000 0.447 157 E N -0.334 119.887 120.200 0.035 0.000 2.110 157 E HA -0.270 4.082 4.350 0.003 0.000 0.193 157 E C 2.251 178.834 176.600 -0.029 0.000 0.988 157 E CA 1.295 57.704 56.400 0.016 0.000 0.804 157 E CB -0.107 29.604 29.700 0.017 0.000 0.745 157 E HN 0.710 nan 8.360 nan 0.000 0.458 158 E N 0.432 120.603 120.200 -0.049 0.000 2.051 158 E HA -0.259 4.092 4.350 0.003 0.000 0.192 158 E C 2.055 178.633 176.600 -0.036 0.000 0.991 158 E CA 1.193 57.544 56.400 -0.081 0.000 0.799 158 E CB -0.066 29.588 29.700 -0.077 0.000 0.748 158 E HN 0.268 nan 8.360 nan 0.000 0.449 159 H N 0.337 119.367 119.070 -0.067 0.000 2.353 159 H HA 0.005 4.563 4.556 0.003 0.000 0.300 159 H C 2.125 177.413 175.328 -0.067 0.000 1.090 159 H CA 1.972 57.981 56.048 -0.064 0.000 1.327 159 H CB 0.176 29.905 29.762 -0.054 0.000 1.383 159 H HN 0.036 nan 8.280 nan 0.000 0.508 160 R N -0.947 119.555 120.500 0.004 0.000 2.092 160 R HA -0.068 4.274 4.340 0.003 0.000 0.231 160 R C 2.159 178.427 176.300 -0.054 0.000 1.119 160 R CA 1.656 57.741 56.100 -0.025 0.000 0.970 160 R CB -0.154 30.177 30.300 0.052 0.000 0.864 160 R HN 0.329 nan 8.270 nan 0.000 0.440 161 T N 1.361 115.880 114.554 -0.059 0.000 2.821 161 T HA -0.025 4.327 4.350 0.003 0.000 0.267 161 T C 1.817 176.465 174.700 -0.086 0.000 1.046 161 T CA 0.730 62.794 62.100 -0.059 0.000 1.139 161 T CB 0.010 68.827 68.868 -0.085 0.000 0.871 161 T HN 0.050 nan 8.240 nan 0.000 0.454 162 I N 1.290 121.775 120.570 -0.143 0.000 2.315 162 I HA -0.073 4.099 4.170 0.003 0.000 0.248 162 I C 2.589 178.602 176.117 -0.173 0.000 1.117 162 I CA 1.215 62.419 61.300 -0.160 0.000 1.404 162 I CB -0.884 36.999 38.000 -0.195 0.000 1.071 162 I HN 0.215 nan 8.210 nan 0.000 0.419 163 R N 0.662 121.006 120.500 -0.259 0.000 2.081 163 R HA -0.137 4.205 4.340 0.003 0.000 0.235 163 R C 2.343 178.606 176.300 -0.062 0.000 1.131 163 R CA 1.408 57.334 56.100 -0.290 0.000 0.960 163 R CB -0.057 29.942 30.300 -0.503 0.000 0.856 163 R HN 0.140 nan 8.270 nan 0.000 0.436 164 V N 1.564 121.524 119.914 0.076 0.000 2.261 164 V HA -0.269 3.853 4.120 0.003 0.000 0.246 164 V C 2.434 178.607 176.094 0.132 0.000 1.047 164 V CA 1.755 64.194 62.300 0.232 0.000 1.015 164 V CB -0.425 31.490 31.823 0.152 0.000 0.642 164 V HN 0.357 nan 8.190 nan 0.000 0.446 165 L N -0.382 120.871 121.223 0.051 0.000 2.079 165 L HA -0.220 4.122 4.340 0.003 0.000 0.210 165 L C 2.560 179.453 176.870 0.039 0.000 1.081 165 L CA 1.721 56.583 54.840 0.036 0.000 0.752 165 L CB -0.617 41.420 42.059 -0.037 0.000 0.896 165 L HN 0.437 nan 8.230 nan 0.000 0.433 166 E N -0.628 119.581 120.200 0.014 0.000 2.152 166 E HA -0.207 4.145 4.350 0.003 0.000 0.192 166 E C 2.201 178.836 176.600 0.059 0.000 0.983 166 E CA 0.763 57.169 56.400 0.010 0.000 0.818 166 E CB -0.030 29.648 29.700 -0.036 0.000 0.758 166 E HN 0.372 nan 8.360 nan 0.000 0.467 167 M N 0.950 120.628 119.600 0.129 0.000 2.123 167 M HA -0.106 4.376 4.480 0.003 0.000 0.263 167 M C 2.161 178.619 176.300 0.264 0.000 1.069 167 M CA 1.281 56.720 55.300 0.230 0.000 1.133 167 M CB -0.150 32.686 32.600 0.394 0.000 1.356 167 M HN -0.009 nan 8.290 nan 0.000 0.415 168 V N 0.743 120.763 119.914 0.178 0.000 2.490 168 V HA -0.252 3.870 4.120 0.003 0.000 0.250 168 V C 2.272 178.440 176.094 0.123 0.000 1.061 168 V CA 2.057 64.440 62.300 0.139 0.000 1.064 168 V CB -0.996 30.874 31.823 0.077 0.000 0.670 168 V HN 0.554 nan 8.190 nan 0.000 0.461 169 E N -0.067 120.173 120.200 0.067 0.000 2.265 169 E HA -0.282 4.070 4.350 0.003 0.000 0.196 169 E C 1.857 178.412 176.600 -0.074 0.000 0.996 169 E CA 1.144 57.532 56.400 -0.019 0.000 0.832 169 E CB -0.062 29.661 29.700 0.039 0.000 0.756 169 E HN 0.644 nan 8.360 nan 0.000 0.491 170 D N -0.781 119.598 120.400 -0.035 0.000 2.219 170 D HA -0.145 4.497 4.640 0.003 0.000 0.205 170 D C 1.109 177.351 176.300 -0.097 0.000 0.970 170 D CA 0.934 54.808 54.000 -0.210 0.000 0.851 170 D CB -0.089 40.629 40.800 -0.137 0.000 0.943 170 D HN 0.265 nan 8.370 nan 0.000 0.488 171 W N 0.104 121.378 121.300 -0.043 0.000 2.576 171 W HA 0.254 4.916 4.660 0.003 0.000 0.275 171 W C 2.216 178.732 176.519 -0.005 0.000 1.241 171 W CA -0.044 57.307 57.345 0.010 0.000 1.328 171 W CB -0.385 29.068 29.460 -0.011 0.000 1.092 171 W HN -0.048 nan 8.180 nan 0.000 0.586 172 L N -0.231 121.044 121.223 0.087 0.000 2.072 172 L HA -0.183 4.159 4.340 0.003 0.000 0.205 172 L C 2.425 179.340 176.870 0.076 0.000 1.079 172 L CA 1.774 56.531 54.840 -0.140 0.000 0.752 172 L CB -1.035 40.585 42.059 -0.730 0.000 0.906 172 L HN 0.264 nan 8.230 nan 0.000 0.436 173 H N -1.579 117.515 119.070 0.039 0.000 2.567 173 H HA -0.003 4.555 4.556 0.003 0.000 0.276 173 H C 1.897 177.277 175.328 0.087 0.000 1.016 173 H CA -0.025 56.114 56.048 0.151 0.000 1.186 173 H CB 0.090 29.947 29.762 0.159 0.000 1.351 173 H HN 0.138 nan 8.280 nan 0.000 0.605 174 R N 0.339 120.962 120.500 0.206 0.000 2.200 174 R HA 0.079 4.421 4.340 0.003 0.000 0.208 174 R C 1.367 177.700 176.300 0.055 0.000 1.033 174 R CA 0.931 57.061 56.100 0.049 0.000 1.000 174 R CB 0.550 30.903 30.300 0.088 0.000 0.906 174 R HN 0.709 nan 8.270 nan 0.000 0.462 175 G N -0.043 108.819 108.800 0.103 0.000 2.318 175 G HA2 -0.136 3.826 3.960 0.003 0.000 0.172 175 G HA3 -0.136 3.826 3.960 0.003 0.000 0.172 175 G C -2.240 172.725 174.900 0.108 0.000 1.002 175 G CA -0.795 44.364 45.100 0.099 0.000 0.697 175 G HN 0.207 nan 8.290 nan 0.000 0.483 176 P HA 0.338 nan 4.420 nan 0.000 0.258 176 P C 0.706 178.099 177.300 0.154 0.000 1.187 176 P CA 0.271 63.440 63.100 0.114 0.000 0.767 176 P CB 0.985 32.750 31.700 0.108 0.000 0.770 177 R N 2.476 123.056 120.500 0.134 0.000 2.173 177 R HA 0.059 4.401 4.340 0.003 0.000 0.208 177 R C 0.472 176.842 176.300 0.116 0.000 1.035 177 R CA 1.093 57.280 56.100 0.145 0.000 1.004 177 R CB 0.194 30.544 30.300 0.082 0.000 0.917 177 R HN 0.430 nan 8.270 nan 0.000 0.462 178 E N 0.404 120.644 120.200 0.067 0.000 2.179 178 E HA 0.301 4.653 4.350 0.003 0.000 0.275 178 E C -0.783 175.833 176.600 0.028 0.000 0.945 178 E CA -0.546 55.815 56.400 -0.065 0.000 0.792 178 E CB 1.470 31.128 29.700 -0.071 0.000 1.125 178 E HN 0.105 nan 8.360 nan 0.000 0.397 179 F N -1.025 118.831 119.950 -0.157 0.000 2.693 179 F HA 0.595 5.124 4.527 0.003 0.000 0.309 179 F C -1.257 174.428 175.800 -0.192 0.000 1.129 179 F CA -1.251 56.633 58.000 -0.193 0.000 0.948 179 F CB 1.236 40.057 39.000 -0.297 0.000 1.315 179 F HN 0.383 nan 8.300 nan 0.000 0.447 180 C N 3.020 122.404 119.300 0.140 0.000 2.620 180 C HA 0.830 5.292 4.460 0.003 0.000 0.356 180 C C -1.615 173.584 174.990 0.348 0.000 1.082 180 C CA -0.369 58.732 59.018 0.138 0.000 1.293 180 C CB 0.394 28.087 27.740 -0.078 0.000 1.836 180 C HN 0.827 nan 8.230 nan 0.000 0.453 181 V N 6.338 126.510 119.914 0.430 0.000 2.483 181 V HA 0.436 4.558 4.120 0.003 0.000 0.297 181 V C 0.054 176.384 176.094 0.392 0.000 1.027 181 V CA -0.644 61.907 62.300 0.420 0.000 0.855 181 V CB 1.716 33.760 31.823 0.369 0.000 0.995 181 V HN 0.828 nan 8.190 nan 0.000 0.424 182 K N 3.257 123.825 120.400 0.279 0.000 2.350 182 K HA 0.428 4.750 4.320 0.003 0.000 0.279 182 K C -0.854 175.683 176.600 -0.105 0.000 1.027 182 K CA -0.194 55.965 56.287 -0.214 0.000 0.969 182 K CB 1.029 33.409 32.500 -0.200 0.000 0.954 182 K HN 0.507 nan 8.250 nan 0.000 0.474 183 V N 7.562 127.368 119.914 -0.181 0.000 2.266 183 V HA 0.011 4.133 4.120 0.003 0.000 0.271 183 V C 1.042 177.074 176.094 -0.104 0.000 1.032 183 V CA -0.543 61.709 62.300 -0.081 0.000 0.806 183 V CB 0.692 32.490 31.823 -0.040 0.000 1.052 183 V HN 0.855 nan 8.190 nan 0.000 0.449 184 L N 4.374 125.553 121.223 -0.073 0.000 1.976 184 L HA -0.141 4.201 4.340 0.003 0.000 0.223 184 L C 1.283 178.145 176.870 -0.014 0.000 1.081 184 L CA 2.381 57.202 54.840 -0.032 0.000 0.784 184 L CB -0.158 41.899 42.059 -0.003 0.000 0.896 184 L HN 0.708 nan 8.230 nan 0.000 0.438 185 C N 1.758 121.002 119.300 -0.093 0.000 2.621 185 C HA 0.493 4.955 4.460 0.003 0.000 0.272 185 C C -1.321 173.459 174.990 -0.349 0.000 1.119 185 C CA -1.311 57.554 59.018 -0.255 0.000 1.593 185 C CB 0.007 27.551 27.740 -0.327 0.000 1.749 185 C HN 0.489 nan 8.230 nan 0.000 0.420 186 P HA -0.028 nan 4.420 nan 0.000 0.241 186 P C 0.543 177.741 177.300 -0.170 0.000 1.191 186 P CA 0.873 63.875 63.100 -0.164 0.000 0.771 186 P CB -0.237 31.433 31.700 -0.050 0.000 0.929 187 Y N -3.037 117.109 120.300 -0.256 0.000 2.510 187 Y HA 0.345 4.897 4.550 0.003 0.000 0.273 187 Y C 1.126 176.957 175.900 -0.115 0.000 1.119 187 Y CA -0.678 57.283 58.100 -0.231 0.000 1.286 187 Y CB -0.884 37.344 38.460 -0.388 0.000 1.061 187 Y HN -0.279 nan 8.280 nan 0.000 0.542 188 M N 3.648 123.027 119.600 -0.369 0.000 2.217 188 M HA 0.129 4.611 4.480 0.003 0.000 0.354 188 M C -1.339 174.903 176.300 -0.097 0.000 1.225 188 M CA -2.818 52.371 55.300 -0.184 0.000 1.137 188 M CB 0.423 32.875 32.600 -0.247 0.000 1.576 188 M HN 0.018 nan 8.290 nan 0.000 0.461 189 P HA -0.226 nan 4.420 nan 0.000 0.218 189 P C 0.865 178.138 177.300 -0.046 0.000 1.152 189 P CA 1.891 64.974 63.100 -0.029 0.000 0.857 189 P CB 0.106 31.800 31.700 -0.009 0.000 0.787 190 K N -0.605 119.762 120.400 -0.056 0.000 2.097 190 K HA -0.034 4.288 4.320 0.003 0.000 0.205 190 K C 2.168 178.717 176.600 -0.084 0.000 1.050 190 K CA 0.954 57.205 56.287 -0.060 0.000 0.938 190 K CB -0.481 31.987 32.500 -0.053 0.000 0.718 190 K HN -0.000 nan 8.250 nan 0.000 0.442 191 V N 1.764 121.614 119.914 -0.107 0.000 2.358 191 V HA -0.225 3.897 4.120 0.003 0.000 0.246 191 V C 2.170 178.191 176.094 -0.121 0.000 1.047 191 V CA 1.254 63.477 62.300 -0.128 0.000 1.035 191 V CB -0.364 31.363 31.823 -0.159 0.000 0.658 191 V HN 0.270 nan 8.190 nan 0.000 0.452 192 I N 0.384 120.896 120.570 -0.096 0.000 2.163 192 I HA -0.260 3.912 4.170 0.003 0.000 0.243 192 I C 2.574 178.647 176.117 -0.073 0.000 1.085 192 I CA 2.099 63.355 61.300 -0.073 0.000 1.347 192 I CB -1.014 36.962 38.000 -0.040 0.000 1.044 192 I HN 0.533 nan 8.210 nan 0.000 0.408 193 E N 0.906 121.068 120.200 -0.063 0.000 2.072 193 E HA -0.245 4.107 4.350 0.003 0.000 0.191 193 E C 2.259 178.814 176.600 -0.075 0.000 0.985 193 E CA 1.031 57.397 56.400 -0.056 0.000 0.801 193 E CB 0.071 29.746 29.700 -0.042 0.000 0.750 193 E HN 0.110 nan 8.360 nan 0.000 0.452 194 K N 0.346 120.690 120.400 -0.093 0.000 2.057 194 K HA -0.123 4.199 4.320 0.003 0.000 0.207 194 K C 2.065 178.563 176.600 -0.170 0.000 1.049 194 K CA 1.228 57.447 56.287 -0.113 0.000 0.931 194 K CB -0.209 32.221 32.500 -0.118 0.000 0.714 194 K HN 0.245 nan 8.250 nan 0.000 0.440 195 M N 0.966 120.440 119.600 -0.209 0.000 2.117 195 M HA -0.123 4.359 4.480 0.003 0.000 0.262 195 M C 1.840 178.000 176.300 -0.234 0.000 1.065 195 M CA 1.496 56.604 55.300 -0.320 0.000 1.114 195 M CB -0.849 31.581 32.600 -0.283 0.000 1.361 195 M HN 0.179 nan 8.290 nan 0.000 0.408 196 E N -0.051 120.072 120.200 -0.128 0.000 2.085 196 E HA -0.226 4.126 4.350 0.003 0.000 0.194 196 E C 1.949 178.517 176.600 -0.054 0.000 0.994 196 E CA 1.063 57.423 56.400 -0.068 0.000 0.801 196 E CB -0.278 29.399 29.700 -0.039 0.000 0.743 196 E HN 0.246 nan 8.360 nan 0.000 0.453 197 L N 0.674 121.858 121.223 -0.065 0.000 2.072 197 L HA -0.105 4.237 4.340 0.003 0.000 0.205 197 L C 2.005 178.858 176.870 -0.029 0.000 1.079 197 L CA 1.299 56.114 54.840 -0.040 0.000 0.752 197 L CB -0.302 41.734 42.059 -0.037 0.000 0.906 197 L HN 0.076 nan 8.230 nan 0.000 0.436 198 L N -0.347 120.829 121.223 -0.078 0.000 2.131 198 L HA -0.188 4.154 4.340 0.003 0.000 0.210 198 L C 2.622 179.574 176.870 0.138 0.000 1.092 198 L CA 1.720 56.550 54.840 -0.017 0.000 0.759 198 L CB -1.098 40.719 42.059 -0.403 0.000 0.903 198 L HN 0.537 nan 8.230 nan 0.000 0.435 199 Q N -0.729 119.086 119.800 0.025 0.000 2.123 199 Q HA -0.217 4.125 4.340 0.003 0.000 0.199 199 Q C 2.392 178.503 176.000 0.186 0.000 0.966 199 Q CA 1.194 57.119 55.803 0.203 0.000 0.845 199 Q CB 0.034 28.833 28.738 0.101 0.000 0.907 199 Q HN 0.402 nan 8.270 nan 0.000 0.439 200 R N 0.099 120.648 120.500 0.081 0.000 2.073 200 R HA -0.136 4.206 4.340 0.003 0.000 0.234 200 R C 2.062 178.367 176.300 0.007 0.000 1.134 200 R CA 1.557 57.683 56.100 0.043 0.000 0.952 200 R CB -0.004 30.300 30.300 0.007 0.000 0.850 200 R HN 0.185 nan 8.270 nan 0.000 0.433 201 R N -1.297 119.165 120.500 -0.063 0.000 2.093 201 R HA -0.073 4.269 4.340 0.003 0.000 0.224 201 R C 1.015 177.059 176.300 -0.427 0.000 1.101 201 R CA 1.412 57.318 56.100 -0.323 0.000 0.979 201 R CB 0.086 30.048 30.300 -0.564 0.000 0.877 201 R HN 0.358 nan 8.270 nan 0.000 0.441 202 Y N -0.551 119.918 120.300 0.282 0.000 2.557 202 Y HA 0.315 4.867 4.550 0.003 0.000 0.247 202 Y C 1.126 177.294 175.900 0.448 0.000 1.164 202 Y CA -0.082 58.227 58.100 0.349 0.000 1.218 202 Y CB 1.055 39.713 38.460 0.330 0.000 1.210 202 Y HN 0.197 nan 8.280 nan 0.000 0.529 203 G N 0.775 109.864 108.800 0.482 0.000 2.641 203 G HA2 0.129 4.090 3.960 0.003 0.000 0.254 203 G HA3 0.129 4.090 3.960 0.003 0.000 0.254 203 G C 0.383 175.639 174.900 0.594 0.000 1.315 203 G CA -0.054 45.293 45.100 0.412 0.000 0.907 203 G HN 1.270 nan 8.290 nan 0.000 0.572 204 G N -2.580 106.447 108.800 0.378 0.000 2.728 204 G HA2 0.582 4.544 3.960 0.003 0.000 0.294 204 G HA3 0.582 4.544 3.960 0.003 0.000 0.294 204 G C 0.806 175.986 174.900 0.467 0.000 1.342 204 G CA 0.617 45.925 45.100 0.347 0.000 0.866 204 G HN 2.916 nan 8.290 nan 0.000 0.534 205 G N -2.062 107.019 108.800 0.468 0.000 2.645 205 G HA2 0.706 4.668 3.960 0.003 0.000 0.292 205 G HA3 0.706 4.668 3.960 0.003 0.000 0.292 205 G C -1.802 173.334 174.900 0.394 0.000 1.415 205 G CA -0.642 44.692 45.100 0.391 0.000 0.785 205 G HN 1.144 nan 8.290 nan 0.000 0.483 206 L N 0.540 121.902 121.223 0.232 0.000 2.282 206 L HA 0.683 5.025 4.340 0.003 0.000 0.288 206 L C -0.118 176.797 176.870 0.076 0.000 1.033 206 L CA -0.802 54.139 54.840 0.168 0.000 0.807 206 L CB 1.378 43.498 42.059 0.101 0.000 1.209 206 L HN 0.244 nan 8.230 nan 0.000 0.423 207 V N 4.097 124.027 119.914 0.027 0.000 2.540 207 V HA 0.527 4.649 4.120 0.003 0.000 0.302 207 V C -0.171 175.919 176.094 -0.006 0.000 1.035 207 V CA -1.000 61.251 62.300 -0.082 0.000 0.873 207 V CB 2.042 33.602 31.823 -0.437 0.000 0.992 207 V HN 0.660 nan 8.190 nan 0.000 0.428 208 R N 4.262 124.738 120.500 -0.039 0.000 2.234 208 R HA 0.251 4.593 4.340 0.003 0.000 0.324 208 R C -0.096 176.077 176.300 -0.211 0.000 1.054 208 R CA 0.055 56.105 56.100 -0.083 0.000 0.912 208 R CB 0.308 30.534 30.300 -0.123 0.000 1.030 208 R HN 0.738 nan 8.270 nan 0.000 0.455 209 N N 6.257 124.843 118.700 -0.191 0.000 2.408 209 N HA 0.138 4.880 4.740 0.003 0.000 0.257 209 N C -1.856 173.330 175.510 -0.539 0.000 1.064 209 N CA -1.816 50.942 53.050 -0.486 0.000 0.952 209 N CB 1.441 39.812 38.487 -0.193 0.000 1.093 209 N HN 0.482 nan 8.380 nan 0.000 0.490 210 P HA -0.093 nan 4.420 nan 0.000 0.231 210 P C 1.093 178.161 177.300 -0.387 0.000 1.158 210 P CA 0.446 63.223 63.100 -0.538 0.000 0.763 210 P CB 0.534 31.906 31.700 -0.547 0.000 0.805 211 L N -0.977 120.011 121.223 -0.392 0.000 2.509 211 L HA 0.140 4.482 4.340 0.003 0.000 0.222 211 L C 1.061 177.852 176.870 -0.132 0.000 1.123 211 L CA 0.675 55.384 54.840 -0.219 0.000 0.856 211 L CB -1.034 40.920 42.059 -0.174 0.000 0.985 211 L HN -0.094 nan 8.230 nan 0.000 0.456 212 S N 0.407 116.031 115.700 -0.127 0.000 2.579 212 S HA 0.240 4.712 4.470 0.003 0.000 0.275 212 S C 0.654 175.201 174.600 -0.089 0.000 1.345 212 S CA -0.351 57.816 58.200 -0.055 0.000 1.031 212 S CB 0.867 64.050 63.200 -0.029 0.000 0.892 212 S HN 0.215 nan 8.310 nan 0.000 0.529 213 R N 1.580 122.045 120.500 -0.058 0.000 2.531 213 R HA 0.222 4.563 4.340 0.003 0.000 0.273 213 R C 0.737 176.975 176.300 -0.103 0.000 1.070 213 R CA -0.679 55.364 56.100 -0.094 0.000 1.112 213 R CB 0.237 30.495 30.300 -0.069 0.000 1.049 213 R HN 0.554 nan 8.270 nan 0.000 0.508 214 N N 0.473 119.045 118.700 -0.213 0.000 2.573 214 N HA -0.105 4.637 4.740 0.003 0.000 0.187 214 N C 0.940 176.546 175.510 0.159 0.000 1.107 214 N CA 1.018 53.940 53.050 -0.214 0.000 0.918 214 N CB 0.046 38.089 38.487 -0.742 0.000 0.966 214 N HN 0.519 nan 8.380 nan 0.000 0.448 215 S N -1.467 114.307 115.700 0.122 0.000 2.650 215 S HA 0.060 4.532 4.470 0.003 0.000 0.219 215 S C 0.749 175.680 174.600 0.552 0.000 0.960 215 S CA -0.301 58.122 58.200 0.372 0.000 0.925 215 S CB 0.178 63.451 63.200 0.122 0.000 0.775 215 S HN 0.109 nan 8.310 nan 0.000 0.525 216 T N 0.298 115.123 114.554 0.452 0.000 2.952 216 T HA 0.293 4.645 4.350 0.003 0.000 0.305 216 T C -0.434 174.337 174.700 0.119 0.000 1.064 216 T CA -0.634 61.702 62.100 0.392 0.000 1.008 216 T CB 1.293 70.288 68.868 0.212 0.000 1.078 216 T HN 0.276 nan 8.240 nan 0.000 0.459 217 H N 3.167 122.212 119.070 -0.041 0.000 2.526 217 H HA 0.197 4.755 4.556 0.003 0.000 0.274 217 H C 0.613 175.872 175.328 -0.115 0.000 0.999 217 H CA 0.101 55.952 56.048 -0.328 0.000 1.157 217 H CB 0.343 29.902 29.762 -0.338 0.000 1.407 217 H HN 0.784 nan 8.280 nan 0.000 0.568 218 E N 0.917 121.159 120.200 0.070 0.000 2.568 218 E HA 0.048 4.400 4.350 0.003 0.000 0.262 218 E C -0.521 176.031 176.600 -0.081 0.000 0.961 218 E CA 0.418 56.803 56.400 -0.026 0.000 0.945 218 E CB 0.766 30.419 29.700 -0.078 0.000 0.924 218 E HN 0.227 nan 8.360 nan 0.000 0.467 219 M N 2.143 121.662 119.600 -0.136 0.000 2.619 219 M HA 0.359 4.841 4.480 0.003 0.000 0.297 219 M C -1.469 174.700 176.300 -0.219 0.000 1.229 219 M CA -0.933 54.316 55.300 -0.085 0.000 0.860 219 M CB 2.109 34.719 32.600 0.016 0.000 1.741 219 M HN 0.488 nan 8.290 nan 0.000 0.462 220 Y N 0.110 120.460 120.300 0.083 0.000 2.341 220 Y HA 0.305 4.857 4.550 0.003 0.000 0.337 220 Y C -0.805 175.223 175.900 0.213 0.000 1.014 220 Y CA -0.253 57.936 58.100 0.149 0.000 1.111 220 Y CB 1.095 39.617 38.460 0.104 0.000 1.194 220 Y HN 0.596 nan 8.280 nan 0.000 0.462 221 W N 6.799 128.218 121.300 0.197 0.000 2.416 221 W HA 0.546 5.209 4.660 0.004 0.000 0.318 221 W C -1.196 175.495 176.519 0.285 0.000 1.150 221 W CA -1.428 56.048 57.345 0.219 0.000 1.392 221 W CB 0.223 29.821 29.460 0.230 0.000 1.311 221 W HN 0.278 nan 8.180 nan 0.000 0.436 222 V N 4.162 124.129 119.914 0.087 0.000 2.628 222 V HA 0.482 4.604 4.120 0.003 0.000 0.306 222 V C 1.033 176.818 176.094 -0.514 0.000 1.045 222 V CA -0.192 61.961 62.300 -0.244 0.000 0.905 222 V CB 1.311 33.080 31.823 -0.089 0.000 0.997 222 V HN 0.626 nan 8.190 nan 0.000 0.436 223 S N 3.050 118.050 115.700 -1.166 0.000 2.419 223 S HA -0.098 4.374 4.470 0.003 0.000 0.235 223 S C 1.177 175.574 174.600 -0.338 0.000 1.019 223 S CA 1.094 58.649 58.200 -1.074 0.000 0.982 223 S CB -0.505 61.876 63.200 -1.365 0.000 0.789 223 S HN 0.865 nan 8.310 nan 0.000 0.490 224 R N 1.492 121.883 120.500 -0.182 0.000 3.311 224 R HA 0.670 5.012 4.340 0.003 0.000 0.332 224 R C -0.248 176.134 176.300 0.137 0.000 1.317 224 R CA 0.107 56.190 56.100 -0.029 0.000 1.192 224 R CB 0.677 30.939 30.300 -0.064 0.000 1.454 224 R HN 0.439 nan 8.270 nan 0.000 0.605 225 A N 0.179 123.103 122.820 0.172 0.000 2.566 225 A HA 0.809 5.131 4.320 0.003 0.000 0.292 225 A C -0.513 177.195 177.584 0.206 0.000 1.112 225 A CA -0.623 51.583 52.037 0.281 0.000 0.707 225 A CB 1.742 20.917 19.000 0.293 0.000 1.302 225 A HN 0.266 nan 8.150 nan 0.000 0.409 226 S N -0.960 114.861 115.700 0.202 0.000 2.790 226 S HA 0.941 5.413 4.470 0.003 0.000 0.292 226 S C -0.023 174.676 174.600 0.165 0.000 1.197 226 S CA 0.074 58.379 58.200 0.174 0.000 0.851 226 S CB 0.726 64.006 63.200 0.133 0.000 1.217 226 S HN 2.861 nan 8.310 nan 0.000 0.526 227 G N 0.862 109.746 108.800 0.139 0.000 2.617 227 G HA2 0.012 3.974 3.960 0.003 0.000 0.686 227 G HA3 0.012 3.974 3.960 0.003 0.000 0.686 227 G C -0.792 174.187 174.900 0.132 0.000 1.214 227 G CA -0.538 44.643 45.100 0.134 0.000 0.796 227 G HN 0.983 nan 8.290 nan 0.000 0.654 228 N N 0.128 118.901 118.700 0.120 0.000 2.292 228 N HA 0.036 4.778 4.740 0.003 0.000 0.258 228 N C 1.891 177.478 175.510 0.129 0.000 1.261 228 N CA 0.687 53.804 53.050 0.112 0.000 0.845 228 N CB 1.171 39.720 38.487 0.103 0.000 1.064 228 N HN 0.504 nan 8.380 nan 0.000 0.471 229 V N 4.716 124.680 119.914 0.084 0.000 2.307 229 V HA -0.214 3.908 4.120 0.003 0.000 0.245 229 V C 2.297 178.428 176.094 0.062 0.000 1.045 229 V CA 1.330 63.664 62.300 0.057 0.000 1.024 229 V CB -0.274 31.554 31.823 0.007 0.000 0.651 229 V HN 0.593 nan 8.190 nan 0.000 0.449 230 V N -0.119 119.836 119.914 0.068 0.000 2.287 230 V HA -0.327 3.795 4.120 0.003 0.000 0.248 230 V C 2.429 178.583 176.094 0.099 0.000 1.053 230 V CA 2.605 64.948 62.300 0.070 0.000 1.027 230 V CB -0.933 30.931 31.823 0.068 0.000 0.646 230 V HN 0.709 nan 8.190 nan 0.000 0.447 231 H N 0.180 119.270 119.070 0.033 0.000 2.319 231 H HA -0.169 4.389 4.556 0.003 0.000 0.299 231 H C 2.612 177.966 175.328 0.043 0.000 1.092 231 H CA 2.121 58.191 56.048 0.037 0.000 1.302 231 H CB -0.335 29.450 29.762 0.038 0.000 1.373 231 H HN 0.367 nan 8.280 nan 0.000 0.497 232 S N -1.088 114.609 115.700 -0.004 0.000 2.368 232 S HA -0.127 4.345 4.470 0.003 0.000 0.225 232 S C 2.296 176.873 174.600 -0.039 0.000 1.030 232 S CA 1.367 59.539 58.200 -0.046 0.000 0.999 232 S CB -0.648 62.584 63.200 0.053 0.000 0.844 232 S HN 0.276 nan 8.310 nan 0.000 0.459 233 V N 2.851 122.772 119.914 0.012 0.000 2.261 233 V HA -0.142 3.980 4.120 0.003 0.000 0.246 233 V C 2.451 178.576 176.094 0.052 0.000 1.047 233 V CA 1.994 64.328 62.300 0.056 0.000 1.015 233 V CB -0.960 30.892 31.823 0.048 0.000 0.642 233 V HN 0.490 nan 8.190 nan 0.000 0.446 234 N N -0.246 118.458 118.700 0.005 0.000 2.149 234 N HA -0.199 4.543 4.740 0.003 0.000 0.188 234 N C 1.775 177.254 175.510 -0.051 0.000 1.019 234 N CA 1.811 54.858 53.050 -0.004 0.000 0.857 234 N CB -0.438 38.050 38.487 0.001 0.000 0.997 234 N HN 0.478 nan 8.380 nan 0.000 0.426 235 M N 0.468 119.988 119.600 -0.133 0.000 2.108 235 M HA -0.166 4.316 4.480 0.003 0.000 0.261 235 M C 1.592 177.825 176.300 -0.112 0.000 1.066 235 M CA 1.439 56.643 55.300 -0.159 0.000 1.107 235 M CB -0.165 32.281 32.600 -0.257 0.000 1.356 235 M HN 0.031 nan 8.290 nan 0.000 0.406 236 T N 0.038 114.531 114.554 -0.103 0.000 2.821 236 T HA -0.077 4.275 4.350 0.003 0.000 0.267 236 T C 1.779 176.316 174.700 -0.271 0.000 1.046 236 T CA 1.654 63.648 62.100 -0.177 0.000 1.139 236 T CB -0.168 68.597 68.868 -0.171 0.000 0.871 236 T HN 0.460 nan 8.240 nan 0.000 0.454 237 S N 1.535 117.170 115.700 -0.110 0.000 2.383 237 S HA -0.143 4.329 4.470 0.003 0.000 0.229 237 S C 2.174 176.717 174.600 -0.094 0.000 1.030 237 S CA 1.014 59.174 58.200 -0.068 0.000 1.002 237 S CB -0.302 62.961 63.200 0.104 0.000 0.829 237 S HN 0.545 nan 8.310 nan 0.000 0.467 238 Q N 0.262 120.026 119.800 -0.061 0.000 2.079 238 Q HA -0.062 4.280 4.340 0.003 0.000 0.200 238 Q C 2.338 178.311 176.000 -0.045 0.000 0.974 238 Q CA 1.247 57.029 55.803 -0.034 0.000 0.840 238 Q CB -0.311 28.409 28.738 -0.029 0.000 0.898 238 Q HN 0.388 nan 8.270 nan 0.000 0.430 239 V N 0.843 120.706 119.914 -0.085 0.000 2.307 239 V HA -0.250 3.872 4.120 0.003 0.000 0.245 239 V C 2.150 178.206 176.094 -0.064 0.000 1.045 239 V CA 1.301 63.552 62.300 -0.081 0.000 1.024 239 V CB -0.428 31.327 31.823 -0.112 0.000 0.651 239 V HN 0.254 nan 8.190 nan 0.000 0.449 240 L N -0.759 120.382 121.223 -0.136 0.000 2.046 240 L HA -0.153 4.189 4.340 0.003 0.000 0.208 240 L C 2.230 179.220 176.870 0.201 0.000 1.077 240 L CA 1.780 56.584 54.840 -0.060 0.000 0.747 240 L CB -0.890 40.872 42.059 -0.495 0.000 0.896 240 L HN 0.230 nan 8.230 nan 0.000 0.432 241 L N -1.255 120.047 121.223 0.132 0.000 2.093 241 L HA -0.109 4.233 4.340 0.003 0.000 0.208 241 L C 2.463 179.399 176.870 0.110 0.000 1.085 241 L CA 1.216 56.159 54.840 0.173 0.000 0.755 241 L CB -1.018 41.110 42.059 0.115 0.000 0.904 241 L HN 0.400 nan 8.230 nan 0.000 0.435 242 G N -0.424 108.413 108.800 0.062 0.000 2.443 242 G HA2 -0.210 3.752 3.960 0.003 0.000 0.219 242 G HA3 -0.210 3.752 3.960 0.003 0.000 0.219 242 G C 1.661 176.574 174.900 0.023 0.000 1.131 242 G CA 0.174 45.289 45.100 0.025 0.000 0.775 242 G HN 0.297 nan 8.290 nan 0.000 0.547 243 R N -0.455 120.101 120.500 0.092 0.000 2.316 243 R HA 0.207 4.549 4.340 0.003 0.000 0.202 243 R C 2.170 178.625 176.300 0.259 0.000 1.029 243 R CA 0.373 56.540 56.100 0.113 0.000 1.018 243 R CB -0.124 30.279 30.300 0.173 0.000 0.888 243 R HN 0.409 nan 8.270 nan 0.000 0.471 244 M N -0.370 119.364 119.600 0.223 0.000 2.501 244 M HA -0.004 4.478 4.480 0.003 0.000 0.261 244 M C 0.502 176.938 176.300 0.227 0.000 1.129 244 M CA 1.232 56.634 55.300 0.171 0.000 1.126 244 M CB 0.455 33.001 32.600 -0.090 0.000 1.359 244 M HN 0.010 nan 8.290 nan 0.000 0.471 245 E N 0.789 121.050 120.200 0.100 0.000 2.585 245 E HA 0.167 4.519 4.350 0.003 0.000 0.206 245 E C -0.452 176.148 176.600 -0.001 0.000 1.007 245 E CA -0.126 56.327 56.400 0.088 0.000 1.028 245 E CB 0.443 30.172 29.700 0.047 0.000 1.087 245 E HN 0.346 nan 8.360 nan 0.000 0.455 246 K N 0.537 120.811 120.400 -0.210 0.000 2.202 246 K HA 0.299 4.621 4.320 0.003 0.000 0.264 246 K C 0.862 177.320 176.600 -0.236 0.000 1.010 246 K CA -0.154 55.874 56.287 -0.431 0.000 0.940 246 K CB 1.173 33.125 32.500 -0.913 0.000 0.983 246 K HN 0.014 nan 8.250 nan 0.000 0.475 247 R N -0.200 120.210 120.500 -0.149 0.000 2.254 247 R HA 0.021 4.363 4.340 0.003 0.000 0.193 247 R C 0.484 176.827 176.300 0.071 0.000 0.929 247 R CA 0.334 56.478 56.100 0.073 0.000 1.038 247 R CB 0.733 31.064 30.300 0.051 0.000 1.009 247 R HN 0.422 nan 8.270 nan 0.000 0.512 248 T N 0.413 114.875 114.554 -0.153 0.000 2.791 248 T HA 0.338 4.690 4.350 0.003 0.000 0.288 248 T C -1.703 172.832 174.700 -0.274 0.000 0.999 248 T CA -0.601 61.460 62.100 -0.066 0.000 0.952 248 T CB 0.409 69.249 68.868 -0.046 0.000 0.938 248 T HN 0.091 nan 8.240 nan 0.000 0.444 249 W N 5.385 126.697 121.300 0.019 0.000 2.349 249 W HA 0.449 5.111 4.660 0.003 0.000 0.309 249 W C 1.197 177.724 176.519 0.013 0.000 1.083 249 W CA -1.036 56.321 57.345 0.020 0.000 1.224 249 W CB 0.989 30.464 29.460 0.024 0.000 1.256 249 W HN 0.665 nan 8.180 nan 0.000 0.461 250 K N 2.541 123.009 120.400 0.113 0.000 2.358 250 K HA 0.512 4.834 4.320 0.003 0.000 0.200 250 K C 1.013 177.665 176.600 0.087 0.000 1.030 250 K CA 0.271 56.606 56.287 0.079 0.000 1.097 250 K CB 0.419 32.933 32.500 0.023 0.000 0.862 250 K HN 0.601 nan 8.250 nan 0.000 0.534 251 G N 2.659 111.533 108.800 0.123 0.000 2.697 251 G HA2 -0.242 3.720 3.960 0.003 0.000 0.240 251 G HA3 -0.242 3.720 3.960 0.003 0.000 0.240 251 G C -2.741 172.187 174.900 0.046 0.000 1.346 251 G CA -0.357 44.799 45.100 0.094 0.000 0.887 251 G HN 0.223 nan 8.290 nan 0.000 0.569 252 P HA 0.263 nan 4.420 nan 0.000 0.276 252 P C -0.830 176.491 177.300 0.036 0.000 1.230 252 P CA 0.035 63.142 63.100 0.013 0.000 0.776 252 P CB 1.097 32.801 31.700 0.006 0.000 0.888 253 Q N 2.256 122.070 119.800 0.024 0.000 2.278 253 Q HA 0.204 4.546 4.340 0.003 0.000 0.257 253 Q C -0.313 175.731 176.000 0.072 0.000 0.928 253 Q CA -0.648 55.187 55.803 0.052 0.000 0.932 253 Q CB 0.660 29.413 28.738 0.026 0.000 1.221 253 Q HN 0.492 nan 8.270 nan 0.000 0.434 254 Y N 1.845 122.146 120.300 0.001 0.000 2.480 254 Y HA 0.136 4.688 4.550 0.003 0.000 0.338 254 Y C -0.045 175.861 175.900 0.010 0.000 1.220 254 Y CA 0.344 58.446 58.100 0.004 0.000 1.430 254 Y CB 0.694 39.158 38.460 0.007 0.000 1.311 254 Y HN 0.673 nan 8.280 nan 0.000 0.575 255 E N 4.083 123.677 120.200 -1.010 0.000 2.335 255 E HA 0.194 4.546 4.350 0.003 0.000 0.280 255 E C -1.789 174.167 176.600 -1.073 0.000 0.918 255 E CA -0.820 55.111 56.400 -0.783 0.000 0.765 255 E CB 1.110 30.626 29.700 -0.308 0.000 1.218 255 E HN 0.727 nan 8.360 nan 0.000 0.425 256 E N 2.637 122.431 120.200 -0.676 0.000 2.360 256 E HA 0.033 4.385 4.350 0.003 0.000 0.269 256 E C -0.850 175.651 176.600 -0.166 0.000 1.022 256 E CA -0.372 55.844 56.400 -0.305 0.000 0.887 256 E CB 0.719 30.401 29.700 -0.029 0.000 0.990 256 E HN 0.441 nan 8.360 nan 0.000 0.426 257 D N 3.724 124.078 120.400 -0.076 0.000 2.336 257 D HA 0.096 4.738 4.640 0.003 0.000 0.249 257 D C -0.781 175.510 176.300 -0.014 0.000 1.213 257 D CA -0.367 53.611 54.000 -0.035 0.000 0.870 257 D CB 0.752 41.559 40.800 0.012 0.000 1.076 257 D HN 0.113 nan 8.370 nan 0.000 0.483 258 V N 4.762 124.662 119.914 -0.023 0.000 2.655 258 V HA 0.018 4.140 4.120 0.003 0.000 0.300 258 V C 1.119 177.212 176.094 -0.001 0.000 1.044 258 V CA -0.534 61.761 62.300 -0.008 0.000 1.095 258 V CB 0.748 32.570 31.823 -0.001 0.000 0.952 258 V HN 0.578 nan 8.190 nan 0.000 0.485 259 N N 3.224 121.910 118.700 -0.023 0.000 2.520 259 N HA 0.168 4.910 4.740 0.003 0.000 0.273 259 N C 0.629 176.140 175.510 0.002 0.000 1.155 259 N CA -0.182 52.833 53.050 -0.058 0.000 0.967 259 N CB 1.288 39.709 38.487 -0.110 0.000 1.092 259 N HN 0.629 nan 8.380 nan 0.000 0.457 260 L N 2.741 123.981 121.223 0.029 0.000 2.492 260 L HA 0.165 4.507 4.340 0.003 0.000 0.223 260 L C 1.476 178.407 176.870 0.101 0.000 1.132 260 L CA 0.365 55.272 54.840 0.111 0.000 0.850 260 L CB -0.812 41.343 42.059 0.159 0.000 0.966 260 L HN 0.835 nan 8.230 nan 0.000 0.454 261 G N -0.166 108.650 108.800 0.026 0.000 2.681 261 G HA2 -0.208 3.754 3.960 0.003 0.000 0.220 261 G HA3 -0.208 3.754 3.960 0.003 0.000 0.220 261 G C -0.427 174.528 174.900 0.093 0.000 1.353 261 G CA -0.206 44.902 45.100 0.013 0.000 0.872 261 G HN 0.238 nan 8.290 nan 0.000 0.557 262 S N -1.772 114.000 115.700 0.119 0.000 2.794 262 S HA 1.002 5.474 4.470 0.003 0.000 0.299 262 S C 0.455 175.258 174.600 0.339 0.000 1.179 262 S CA 1.182 59.501 58.200 0.198 0.000 0.838 262 S CB 1.173 64.431 63.200 0.096 0.000 1.206 262 S HN 3.042 nan 8.310 nan 0.000 0.523 263 G N 0.533 109.553 108.800 0.367 0.000 2.592 263 G HA2 0.134 4.096 3.960 0.003 0.000 0.684 263 G HA3 0.134 4.096 3.960 0.003 0.000 0.684 263 G C -0.345 174.781 174.900 0.376 0.000 1.291 263 G CA -0.140 45.194 45.100 0.389 0.000 0.891 263 G HN 1.553 nan 8.290 nan 0.000 0.544 264 T N -1.577 113.085 114.554 0.179 0.000 2.949 264 T HA 0.857 5.209 4.350 0.003 0.000 0.287 264 T C -0.002 174.623 174.700 -0.126 0.000 1.034 264 T CA -0.868 61.169 62.100 -0.105 0.000 1.018 264 T CB 2.099 70.861 68.868 -0.178 0.000 1.135 264 T HN 0.774 nan 8.240 nan 0.000 0.532 265 R N 0.168 120.513 120.500 -0.258 0.000 2.562 265 R HA 0.700 5.042 4.340 0.003 0.000 0.298 265 R C 0.257 176.475 176.300 -0.137 0.000 0.961 265 R CA -0.832 55.147 56.100 -0.201 0.000 0.881 265 R CB 2.036 32.145 30.300 -0.318 0.000 1.159 265 R HN 0.932 nan 8.270 nan 0.000 0.450 266 A N 0.000 122.777 122.820 -0.072 0.000 2.254 266 A HA 0.000 4.322 4.320 0.003 0.000 0.244 266 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 266 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486