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 3mdb_1_D DATA FIRST_RESID 5 DATA SEQUENCE RRRAVLELLQ RPGNARCADC GAPDPDWASY TLGVFICLSC SGIHRNIPQV DATA SEQUENCE SKVKSVRLDA WEEAQVEFMA SHGNDAARAR FESKVPSFYY RPTPSDCQLL DATA SEQUENCE REQWIRAKYE RQEFIYPEKQ EPYSAGYREG FLWKRGRDNG QFLSRKFVLT DATA SEQUENCE EREGALKYFN RXXXXEPKAV MKIEHLNATF QPAKIGHPHG LQVTYLKDNS DATA SEQUENCE TRNIFIYHED GKEIVDWFNA LRAARFHYLQ VAFPGASDAD LVPKLSRNYL DATA SEQUENCE KEGYMEKTGP XXXXXFRKRW FTMDDRRLMY FKDPLDAFAR GEVFIGSKES DATA SEQUENCE GYTVLHGFPP STQGHHWPHG ITIVTPDRKF LFACETESDQ REWVAAFQKA DATA SEQUENCE VDRPMLPQEY AV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.262 176.300 -0.063 0.000 0.893 5 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 5 R CB 0.000 30.323 30.300 0.039 0.000 0.687 6 R N 1.280 121.753 120.500 -0.046 0.000 2.241 6 R HA 0.098 4.437 4.340 -0.002 0.000 0.224 6 R C 2.595 178.813 176.300 -0.137 0.000 1.101 6 R CA 2.778 58.817 56.100 -0.102 0.000 0.995 6 R CB -1.648 28.639 30.300 -0.021 0.000 0.870 6 R HN 1.110 nan 8.270 nan 0.000 0.463 7 R N -0.111 120.330 120.500 -0.099 0.000 2.062 7 R HA 0.381 4.720 4.340 -0.002 0.000 0.229 7 R C 2.780 179.009 176.300 -0.119 0.000 1.128 7 R CA 1.622 57.665 56.100 -0.095 0.000 0.960 7 R CB -1.252 29.010 30.300 -0.063 0.000 0.855 7 R HN 0.762 nan 8.270 nan 0.000 0.432 8 A N 0.698 123.446 122.820 -0.119 0.000 2.014 8 A HA 0.337 4.656 4.320 -0.002 0.000 0.218 8 A C 2.695 180.182 177.584 -0.162 0.000 1.163 8 A CA 1.652 53.621 52.037 -0.114 0.000 0.652 8 A CB -0.713 18.239 19.000 -0.080 0.000 0.808 8 A HN 0.854 nan 8.150 nan 0.000 0.449 9 V N -0.351 119.401 119.914 -0.271 0.000 2.255 9 V HA 0.084 4.203 4.120 -0.002 0.000 0.243 9 V C 2.926 178.852 176.094 -0.280 0.000 1.038 9 V CA 2.820 64.894 62.300 -0.377 0.000 1.008 9 V CB -1.478 29.823 31.823 -0.869 0.000 0.645 9 V HN 0.742 nan 8.190 nan 0.000 0.449 10 L N -0.232 120.834 121.223 -0.261 0.000 2.064 10 L HA -0.281 4.058 4.340 -0.002 0.000 0.216 10 L C 2.614 179.374 176.870 -0.182 0.000 1.077 10 L CA 3.426 58.146 54.840 -0.201 0.000 0.766 10 L CB -1.473 40.495 42.059 -0.153 0.000 0.890 10 L HN 0.708 nan 8.230 nan 0.000 0.435 11 E N -0.195 119.912 120.200 -0.155 0.000 2.038 11 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 11 E C 2.253 178.763 176.600 -0.150 0.000 1.000 11 E CA 1.652 57.975 56.400 -0.128 0.000 0.803 11 E CB -0.252 29.390 29.700 -0.097 0.000 0.750 11 E HN 0.788 nan 8.360 nan 0.000 0.448 12 L N 0.547 121.677 121.223 -0.155 0.000 2.129 12 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 12 L C 2.937 179.607 176.870 -0.334 0.000 1.087 12 L CA 1.254 56.007 54.840 -0.145 0.000 0.757 12 L CB -0.851 41.213 42.059 0.007 0.000 0.896 12 L HN 0.219 nan 8.230 nan 0.000 0.434 13 L N -1.029 119.889 121.223 -0.509 0.000 2.551 13 L HA -0.173 4.166 4.340 -0.002 0.000 0.230 13 L C 2.629 179.314 176.870 -0.308 0.000 1.163 13 L CA 2.408 56.892 54.840 -0.595 0.000 0.826 13 L CB -2.228 39.538 42.059 -0.488 0.000 0.943 13 L HN 0.544 nan 8.230 nan 0.000 0.452 14 Q N -0.654 119.020 119.800 -0.210 0.000 2.250 14 Q HA 0.080 4.419 4.340 -0.002 0.000 0.200 14 Q C 1.968 177.912 176.000 -0.094 0.000 0.941 14 Q CA 0.619 56.345 55.803 -0.128 0.000 0.872 14 Q CB -0.375 28.303 28.738 -0.100 0.000 0.965 14 Q HN 0.759 nan 8.270 nan 0.000 0.480 15 R N 1.210 121.657 120.500 -0.087 0.000 2.873 15 R HA 0.245 4.584 4.340 -0.002 0.000 0.267 15 R C -2.329 173.956 176.300 -0.024 0.000 1.009 15 R CA -0.689 55.386 56.100 -0.041 0.000 1.152 15 R CB -0.633 29.658 30.300 -0.016 0.000 1.047 15 R HN 0.580 nan 8.270 nan 0.000 0.470 16 P HA 0.177 nan 4.420 nan 0.000 0.267 16 P C 0.913 178.231 177.300 0.029 0.000 1.205 16 P CA 1.225 64.329 63.100 0.007 0.000 0.765 16 P CB 0.542 32.247 31.700 0.008 0.000 0.828 17 G N 3.600 112.420 108.800 0.034 0.000 2.490 17 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.214 17 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.214 17 G C 0.957 175.905 174.900 0.079 0.000 1.151 17 G CA -0.152 44.986 45.100 0.063 0.000 0.684 17 G HN 0.489 nan 8.290 nan 0.000 0.518 18 N N 2.145 120.884 118.700 0.064 0.000 2.515 18 N HA 0.363 5.102 4.740 -0.002 0.000 0.191 18 N C 2.135 177.633 175.510 -0.021 0.000 1.182 18 N CA 1.485 54.561 53.050 0.044 0.000 0.879 18 N CB -0.333 38.107 38.487 -0.079 0.000 0.984 18 N HN 0.835 nan 8.380 nan 0.000 0.453 19 A N 1.176 123.993 122.820 -0.005 0.000 1.881 19 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 19 A C 1.160 178.754 177.584 0.017 0.000 1.215 19 A CA 1.398 53.432 52.037 -0.005 0.000 0.648 19 A CB -0.181 18.822 19.000 0.005 0.000 0.832 19 A HN 0.317 nan 8.150 nan 0.000 0.455 20 R N -2.761 117.769 120.500 0.049 0.000 2.854 20 R HA 0.467 4.806 4.340 -0.002 0.000 0.271 20 R C -0.413 175.955 176.300 0.113 0.000 0.996 20 R CA -0.692 55.450 56.100 0.069 0.000 0.961 20 R CB 1.134 31.468 30.300 0.058 0.000 1.182 20 R HN 0.370 nan 8.270 nan 0.000 0.479 21 C N 1.554 120.927 119.300 0.122 0.000 2.502 21 C HA 0.032 4.491 4.460 -0.002 0.000 0.404 21 C C 1.954 177.053 174.990 0.181 0.000 1.409 21 C CA 0.416 59.530 59.018 0.159 0.000 1.648 21 C CB -0.599 27.227 27.740 0.144 0.000 2.571 21 C HN 0.939 nan 8.230 nan 0.000 0.601 22 A N 3.542 126.489 122.820 0.212 0.000 2.121 22 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 22 A C 1.754 179.513 177.584 0.293 0.000 1.154 22 A CA 2.023 54.206 52.037 0.242 0.000 0.679 22 A CB -0.233 18.918 19.000 0.252 0.000 0.795 22 A HN 0.955 nan 8.150 nan 0.000 0.458 23 D N -1.405 119.176 120.400 0.303 0.000 2.995 23 D HA -0.004 4.635 4.640 -0.002 0.000 0.289 23 D C 1.930 178.456 176.300 0.377 0.000 1.116 23 D CA 1.421 55.671 54.000 0.416 0.000 0.994 23 D CB -0.601 40.447 40.800 0.413 0.000 1.209 23 D HN 0.571 nan 8.370 nan 0.000 0.458 24 C N -0.054 119.387 119.300 0.235 0.000 2.799 24 C HA 0.627 5.086 4.460 -0.002 0.000 0.267 24 C C 1.675 176.711 174.990 0.077 0.000 1.257 24 C CA 0.177 59.274 59.018 0.132 0.000 1.702 24 C CB -0.418 27.389 27.740 0.111 0.000 1.934 24 C HN 0.423 nan 8.230 nan 0.000 0.594 25 G N 1.241 110.101 108.800 0.100 0.000 2.221 25 G HA2 0.122 4.081 3.960 -0.002 0.000 0.265 25 G HA3 0.122 4.081 3.960 -0.002 0.000 0.265 25 G C 0.266 175.197 174.900 0.052 0.000 1.041 25 G CA 0.449 45.590 45.100 0.068 0.000 0.807 25 G HN 1.448 nan 8.290 nan 0.000 0.502 26 A N 0.168 123.027 122.820 0.065 0.000 2.366 26 A HA 0.731 5.050 4.320 -0.002 0.000 0.249 26 A C -1.383 176.232 177.584 0.052 0.000 1.084 26 A CA -0.733 51.336 52.037 0.054 0.000 0.794 26 A CB 0.462 19.500 19.000 0.065 0.000 1.034 26 A HN 0.281 nan 8.150 nan 0.000 0.491 27 P HA 0.313 nan 4.420 nan 0.000 0.280 27 P C -1.257 176.063 177.300 0.034 0.000 1.244 27 P CA 0.072 63.190 63.100 0.030 0.000 0.784 27 P CB 0.453 32.164 31.700 0.018 0.000 0.913 28 D N 0.784 121.198 120.400 0.024 0.000 3.437 28 D HA -0.097 4.542 4.640 -0.002 0.000 0.243 28 D C -2.107 174.224 176.300 0.051 0.000 1.104 28 D CA 0.309 54.318 54.000 0.016 0.000 1.009 28 D CB -1.406 39.397 40.800 0.004 0.000 0.937 28 D HN 0.364 nan 8.370 nan 0.000 0.417 29 P HA 0.199 nan 4.420 nan 0.000 0.275 29 P C 0.184 177.566 177.300 0.137 0.000 1.227 29 P CA -0.038 63.151 63.100 0.149 0.000 0.781 29 P CB 0.862 32.679 31.700 0.196 0.000 0.906 30 D N 0.935 121.456 120.400 0.202 0.000 2.720 30 D HA 0.174 4.813 4.640 -0.002 0.000 0.285 30 D C -0.737 175.538 176.300 -0.043 0.000 1.359 30 D CA -0.250 53.788 54.000 0.063 0.000 0.818 30 D CB -0.445 40.337 40.800 -0.029 0.000 1.108 30 D HN 0.279 nan 8.370 nan 0.000 0.474 31 W N 0.347 121.768 121.300 0.202 0.000 3.060 31 W HA 0.751 5.409 4.660 -0.002 0.000 0.346 31 W C -1.065 175.606 176.519 0.253 0.000 1.194 31 W CA -0.980 56.487 57.345 0.203 0.000 1.105 31 W CB 1.765 31.280 29.460 0.091 0.000 1.487 31 W HN 0.018 nan 8.180 nan 0.000 0.592 32 A N 0.940 124.046 122.820 0.477 0.000 2.480 32 A HA 0.495 4.814 4.320 -0.002 0.000 0.289 32 A C -1.156 176.488 177.584 0.100 0.000 1.044 32 A CA -0.547 51.627 52.037 0.228 0.000 0.761 32 A CB 1.226 20.430 19.000 0.340 0.000 1.289 32 A HN 0.458 nan 8.150 nan 0.000 0.401 33 S N 2.272 117.905 115.700 -0.113 0.000 2.423 33 S HA 0.296 4.765 4.470 -0.002 0.000 0.302 33 S C 0.720 175.254 174.600 -0.110 0.000 1.143 33 S CA -0.004 58.082 58.200 -0.190 0.000 1.080 33 S CB -0.527 62.532 63.200 -0.235 0.000 1.081 33 S HN 1.243 nan 8.310 nan 0.000 0.522 34 Y N 3.161 123.428 120.300 -0.056 0.000 2.529 34 Y HA 0.151 4.700 4.550 -0.002 0.000 0.290 34 Y C 1.847 177.657 175.900 -0.150 0.000 1.177 34 Y CA 0.631 58.728 58.100 -0.005 0.000 1.305 34 Y CB -1.197 37.214 38.460 -0.081 0.000 1.047 34 Y HN 0.637 nan 8.280 nan 0.000 0.522 35 T N -2.421 111.871 114.554 -0.437 0.000 2.976 35 T HA 0.070 4.419 4.350 -0.002 0.000 0.257 35 T C 1.606 176.225 174.700 -0.135 0.000 1.051 35 T CA 0.741 62.593 62.100 -0.414 0.000 1.141 35 T CB -0.648 67.982 68.868 -0.396 0.000 0.881 35 T HN 0.443 nan 8.240 nan 0.000 0.461 36 L N 0.761 121.944 121.223 -0.067 0.000 2.341 36 L HA 0.335 4.674 4.340 -0.002 0.000 0.214 36 L C 1.923 178.909 176.870 0.193 0.000 1.115 36 L CA 0.649 55.496 54.840 0.012 0.000 0.820 36 L CB -0.533 41.312 42.059 -0.356 0.000 0.944 36 L HN 0.641 nan 8.230 nan 0.000 0.452 37 G N 0.371 109.331 108.800 0.266 0.000 2.212 37 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.255 37 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.255 37 G C -0.172 174.711 174.900 -0.028 0.000 1.062 37 G CA 0.217 45.440 45.100 0.206 0.000 0.815 37 G HN 0.380 nan 8.290 nan 0.000 0.497 38 V N -0.941 118.898 119.914 -0.126 0.000 2.815 38 V HA 0.900 5.019 4.120 -0.002 0.000 0.314 38 V C -0.099 175.830 176.094 -0.276 0.000 1.064 38 V CA -1.710 60.518 62.300 -0.121 0.000 0.952 38 V CB 1.510 33.308 31.823 -0.041 0.000 1.020 38 V HN 0.310 nan 8.190 nan 0.000 0.439 39 F N 4.793 124.807 119.950 0.106 0.000 2.427 39 F HA 0.789 5.314 4.527 -0.003 0.000 0.346 39 F C 0.257 176.112 175.800 0.092 0.000 1.120 39 F CA -0.568 57.498 58.000 0.110 0.000 1.033 39 F CB 1.630 40.690 39.000 0.101 0.000 1.126 39 F HN 0.643 nan 8.300 nan 0.000 0.462 40 I N 1.028 121.759 120.570 0.268 0.000 2.865 40 I HA 0.611 4.781 4.170 -0.002 0.000 0.302 40 I C -0.036 176.215 176.117 0.224 0.000 1.140 40 I CA -1.103 60.293 61.300 0.160 0.000 1.021 40 I CB 1.478 39.446 38.000 -0.053 0.000 1.233 40 I HN 0.689 nan 8.210 nan 0.000 0.427 41 C N 3.668 123.068 119.300 0.167 0.000 2.832 41 C HA 0.236 4.695 4.460 -0.002 0.000 0.299 41 C C 1.781 176.839 174.990 0.113 0.000 1.440 41 C CA -0.184 58.942 59.018 0.179 0.000 2.191 41 C CB 0.344 28.155 27.740 0.118 0.000 2.243 41 C HN 0.963 nan 8.230 nan 0.000 0.720 42 L N 1.398 122.680 121.223 0.097 0.000 2.007 42 L HA 0.034 4.373 4.340 -0.002 0.000 0.205 42 L C 2.841 179.592 176.870 -0.199 0.000 1.073 42 L CA 2.563 57.320 54.840 -0.138 0.000 0.744 42 L CB -1.340 40.759 42.059 0.066 0.000 0.898 42 L HN 0.993 nan 8.230 nan 0.000 0.435 43 S N -1.104 114.556 115.700 -0.065 0.000 2.368 43 S HA -0.290 4.179 4.470 -0.002 0.000 0.226 43 S C 2.132 176.703 174.600 -0.049 0.000 1.044 43 S CA 1.989 60.159 58.200 -0.050 0.000 1.062 43 S CB -0.908 62.291 63.200 -0.002 0.000 0.931 43 S HN 0.697 nan 8.310 nan 0.000 0.440 44 C N 1.810 121.103 119.300 -0.011 0.000 2.435 44 C HA 0.020 4.479 4.460 -0.002 0.000 0.279 44 C C 3.233 178.214 174.990 -0.016 0.000 1.321 44 C CA 0.921 59.966 59.018 0.045 0.000 1.752 44 C CB -1.699 26.101 27.740 0.101 0.000 1.959 44 C HN 0.872 nan 8.230 nan 0.000 0.500 45 S N 1.612 117.193 115.700 -0.198 0.000 2.382 45 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 45 S C 2.071 176.518 174.600 -0.255 0.000 1.027 45 S CA 1.645 59.646 58.200 -0.333 0.000 0.991 45 S CB -1.045 61.699 63.200 -0.761 0.000 0.823 45 S HN 0.570 nan 8.310 nan 0.000 0.469 46 G N 2.018 110.669 108.800 -0.249 0.000 2.469 46 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.219 46 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.219 46 G C 1.415 176.265 174.900 -0.083 0.000 1.150 46 G CA 1.172 46.171 45.100 -0.169 0.000 0.763 46 G HN 0.590 nan 8.290 nan 0.000 0.561 47 I N -0.544 120.012 120.570 -0.024 0.000 2.233 47 I HA -0.108 4.061 4.170 -0.002 0.000 0.243 47 I C 2.466 178.583 176.117 -0.000 0.000 1.093 47 I CA 0.842 62.145 61.300 0.006 0.000 1.380 47 I CB -0.401 37.628 38.000 0.048 0.000 1.067 47 I HN 0.210 nan 8.210 nan 0.000 0.413 48 H N 0.385 119.391 119.070 -0.107 0.000 2.457 48 H HA -0.184 4.370 4.556 -0.002 0.000 0.297 48 H C 2.314 177.555 175.328 -0.145 0.000 1.092 48 H CA 1.206 57.171 56.048 -0.139 0.000 1.309 48 H CB -0.007 29.649 29.762 -0.176 0.000 1.382 48 H HN 0.244 nan 8.280 nan 0.000 0.535 49 R N 0.888 121.374 120.500 -0.023 0.000 2.120 49 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 49 R C 1.394 177.653 176.300 -0.068 0.000 1.123 49 R CA 1.181 57.241 56.100 -0.067 0.000 0.975 49 R CB 0.170 30.414 30.300 -0.093 0.000 0.866 49 R HN 0.255 nan 8.270 nan 0.000 0.446 50 N N -0.724 117.936 118.700 -0.067 0.000 2.336 50 N HA 0.009 4.748 4.740 -0.002 0.000 0.189 50 N C 0.188 175.652 175.510 -0.076 0.000 1.113 50 N CA 0.951 53.963 53.050 -0.064 0.000 0.858 50 N CB 1.049 39.504 38.487 -0.053 0.000 0.970 50 N HN 0.204 nan 8.380 nan 0.000 0.471 51 I N 1.000 121.507 120.570 -0.105 0.000 3.207 51 I HA 0.300 4.469 4.170 -0.002 0.000 0.343 51 I C -1.346 174.694 176.117 -0.127 0.000 1.378 51 I CA -1.643 59.584 61.300 -0.122 0.000 1.004 51 I CB -0.104 37.793 38.000 -0.172 0.000 1.836 51 I HN -0.159 nan 8.210 nan 0.000 0.513 52 P HA -0.213 nan 4.420 nan 0.000 0.215 52 P C 1.702 178.934 177.300 -0.113 0.000 1.153 52 P CA 2.603 65.639 63.100 -0.106 0.000 0.853 52 P CB 0.079 31.731 31.700 -0.080 0.000 0.788 53 Q N 0.015 119.760 119.800 -0.092 0.000 2.439 53 Q HA -0.022 4.317 4.340 -0.002 0.000 0.211 53 Q C 2.137 178.081 176.000 -0.094 0.000 0.978 53 Q CA 1.712 57.466 55.803 -0.082 0.000 0.897 53 Q CB -1.460 27.241 28.738 -0.060 0.000 0.956 53 Q HN 0.241 nan 8.270 nan 0.000 0.483 54 V N -0.976 118.867 119.914 -0.118 0.000 3.379 54 V HA 0.237 4.356 4.120 -0.002 0.000 0.249 54 V C 0.749 176.727 176.094 -0.194 0.000 1.184 54 V CA 0.944 63.164 62.300 -0.133 0.000 1.106 54 V CB 1.356 33.104 31.823 -0.125 0.000 0.826 54 V HN 0.490 nan 8.190 nan 0.000 0.465 55 S N 0.784 116.356 115.700 -0.212 0.000 2.619 55 S HA 0.545 5.014 4.470 -0.002 0.000 0.280 55 S C -1.161 173.289 174.600 -0.249 0.000 1.150 55 S CA -0.718 57.340 58.200 -0.237 0.000 0.978 55 S CB 1.244 64.342 63.200 -0.171 0.000 1.041 55 S HN 0.327 nan 8.310 nan 0.000 0.485 56 K N 2.891 123.038 120.400 -0.421 0.000 2.292 56 K HA 0.662 4.981 4.320 -0.002 0.000 0.257 56 K C -0.765 175.494 176.600 -0.569 0.000 0.940 56 K CA -0.965 55.037 56.287 -0.475 0.000 0.811 56 K CB 2.005 34.159 32.500 -0.576 0.000 1.120 56 K HN 0.555 nan 8.250 nan 0.000 0.428 57 V N -0.537 119.257 119.914 -0.199 0.000 2.604 57 V HA 0.629 4.748 4.120 -0.002 0.000 0.305 57 V C -0.727 175.491 176.094 0.206 0.000 1.043 57 V CA -0.848 61.449 62.300 -0.006 0.000 0.888 57 V CB 1.633 33.448 31.823 -0.015 0.000 0.995 57 V HN 0.723 nan 8.190 nan 0.000 0.429 58 K N 1.933 122.508 120.400 0.292 0.000 2.395 58 K HA 0.697 5.016 4.320 -0.002 0.000 0.247 58 K C -0.393 176.406 176.600 0.331 0.000 0.973 58 K CA -0.470 55.931 56.287 0.190 0.000 0.828 58 K CB 2.265 34.550 32.500 -0.360 0.000 1.272 58 K HN 0.972 nan 8.250 nan 0.000 0.439 59 S N 1.183 116.869 115.700 -0.024 0.000 2.562 59 S HA 0.304 4.773 4.470 -0.002 0.000 0.275 59 S C 1.169 175.842 174.600 0.121 0.000 1.281 59 S CA -0.082 57.819 58.200 -0.499 0.000 1.045 59 S CB 0.975 63.562 63.200 -1.023 0.000 0.962 59 S HN 0.540 nan 8.310 nan 0.000 0.503 60 V N 4.825 124.819 119.914 0.133 0.000 2.323 60 V HA 0.063 4.182 4.120 -0.002 0.000 0.244 60 V C 2.560 178.681 176.094 0.046 0.000 1.041 60 V CA 2.269 64.692 62.300 0.206 0.000 1.025 60 V CB -1.510 30.337 31.823 0.040 0.000 0.656 60 V HN 0.946 nan 8.190 nan 0.000 0.451 61 R N -0.698 119.749 120.500 -0.088 0.000 2.334 61 R HA 0.657 4.996 4.340 -0.002 0.000 0.220 61 R C 1.239 177.492 176.300 -0.078 0.000 0.917 61 R CA 0.861 56.906 56.100 -0.091 0.000 1.073 61 R CB -0.593 29.638 30.300 -0.115 0.000 1.056 61 R HN 0.705 nan 8.270 nan 0.000 0.506 62 L N -1.200 119.974 121.223 -0.081 0.000 3.689 62 L HA 0.304 4.643 4.340 -0.002 0.000 0.344 62 L C -1.189 175.670 176.870 -0.019 0.000 1.221 62 L CA -0.176 54.627 54.840 -0.062 0.000 1.171 62 L CB 1.080 43.075 42.059 -0.107 0.000 1.540 62 L HN 0.200 nan 8.230 nan 0.000 0.631 63 D N 0.432 120.851 120.400 0.030 0.000 2.547 63 D HA 0.581 5.220 4.640 -0.002 0.000 0.231 63 D C -0.423 175.941 176.300 0.107 0.000 1.099 63 D CA -0.220 53.794 54.000 0.023 0.000 0.901 63 D CB 2.594 43.364 40.800 -0.050 0.000 1.478 63 D HN -0.035 nan 8.370 nan 0.000 0.471 64 A N 0.701 123.535 122.820 0.024 0.000 2.327 64 A HA 0.556 4.875 4.320 -0.002 0.000 0.283 64 A C -1.032 176.545 177.584 -0.012 0.000 1.127 64 A CA -0.332 51.755 52.037 0.084 0.000 0.810 64 A CB 0.413 19.429 19.000 0.025 0.000 1.066 64 A HN 0.461 nan 8.150 nan 0.000 0.492 65 W N -0.091 121.169 121.300 -0.066 0.000 2.758 65 W HA 0.629 5.288 4.660 -0.002 0.000 0.355 65 W C 0.140 176.609 176.519 -0.084 0.000 1.223 65 W CA -0.191 57.099 57.345 -0.091 0.000 1.182 65 W CB 1.116 30.540 29.460 -0.060 0.000 1.464 65 W HN 0.699 nan 8.180 nan 0.000 0.630 66 E N -0.602 119.699 120.200 0.168 0.000 2.393 66 E HA 0.396 4.745 4.350 -0.002 0.000 0.273 66 E C 0.849 177.518 176.600 0.115 0.000 0.918 66 E CA -0.258 56.190 56.400 0.079 0.000 0.773 66 E CB 1.620 31.311 29.700 -0.015 0.000 1.275 66 E HN 0.405 nan 8.360 nan 0.000 0.451 67 E N 0.987 121.233 120.200 0.076 0.000 2.070 67 E HA -0.227 4.122 4.350 -0.002 0.000 0.197 67 E C 1.845 178.502 176.600 0.096 0.000 1.004 67 E CA 2.080 58.525 56.400 0.075 0.000 0.805 67 E CB -0.789 28.940 29.700 0.049 0.000 0.744 67 E HN 0.535 nan 8.360 nan 0.000 0.451 68 A N 0.282 123.153 122.820 0.084 0.000 1.972 68 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 68 A C 2.345 180.028 177.584 0.165 0.000 1.169 68 A CA 1.807 53.907 52.037 0.106 0.000 0.635 68 A CB -0.297 18.742 19.000 0.065 0.000 0.810 68 A HN 0.604 nan 8.150 nan 0.000 0.446 69 Q N -0.753 119.138 119.800 0.151 0.000 1.990 69 Q HA -0.082 4.257 4.340 -0.002 0.000 0.200 69 Q C 2.371 178.618 176.000 0.412 0.000 0.980 69 Q CA 1.605 57.553 55.803 0.242 0.000 0.832 69 Q CB -0.593 28.213 28.738 0.113 0.000 0.897 69 Q HN 0.595 nan 8.270 nan 0.000 0.427 70 V N 1.002 121.122 119.914 0.342 0.000 2.594 70 V HA -0.259 3.860 4.120 -0.002 0.000 0.253 70 V C 2.061 178.244 176.094 0.148 0.000 1.069 70 V CA 2.838 65.244 62.300 0.177 0.000 1.082 70 V CB -1.475 30.374 31.823 0.044 0.000 0.680 70 V HN 0.436 nan 8.190 nan 0.000 0.469 71 E N -0.835 119.465 120.200 0.166 0.000 2.158 71 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 71 E C 1.996 178.690 176.600 0.156 0.000 0.982 71 E CA 0.961 57.436 56.400 0.124 0.000 0.823 71 E CB -0.576 29.188 29.700 0.107 0.000 0.766 71 E HN 0.859 nan 8.360 nan 0.000 0.468 72 F N 0.707 120.729 119.950 0.120 0.000 2.084 72 F HA -0.104 4.424 4.527 0.002 0.000 0.296 72 F C 2.369 178.295 175.800 0.210 0.000 1.111 72 F CA 1.928 60.042 58.000 0.189 0.000 1.224 72 F CB -0.056 39.097 39.000 0.254 0.000 0.991 72 F HN 0.054 nan 8.300 nan 0.000 0.471 73 M N 0.756 120.579 119.600 0.372 0.000 2.089 73 M HA -0.249 4.230 4.480 -0.002 0.000 0.257 73 M C 2.524 178.877 176.300 0.088 0.000 1.071 73 M CA 1.877 57.296 55.300 0.198 0.000 1.096 73 M CB -2.232 30.489 32.600 0.201 0.000 1.330 73 M HN 0.337 nan 8.290 nan 0.000 0.403 74 A N 0.468 123.327 122.820 0.065 0.000 1.908 74 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 74 A C 2.311 179.844 177.584 -0.086 0.000 1.181 74 A CA 2.371 54.414 52.037 0.010 0.000 0.627 74 A CB -0.927 18.077 19.000 0.006 0.000 0.818 74 A HN 0.650 nan 8.150 nan 0.000 0.445 75 S N -1.550 114.013 115.700 -0.228 0.000 2.561 75 S HA 0.059 4.528 4.470 -0.002 0.000 0.225 75 S C 1.117 175.331 174.600 -0.643 0.000 0.977 75 S CA 0.539 58.468 58.200 -0.452 0.000 0.926 75 S CB -0.286 62.552 63.200 -0.604 0.000 0.769 75 S HN 0.701 nan 8.310 nan 0.000 0.533 76 H N 1.168 120.125 119.070 -0.189 0.000 4.854 76 H HA 0.647 5.203 4.556 -0.001 0.000 0.255 76 H C 1.135 176.441 175.328 -0.036 0.000 1.334 76 H CA 0.362 56.300 56.048 -0.183 0.000 0.630 76 H CB 0.027 29.555 29.762 -0.389 0.000 1.417 76 H HN 0.455 nan 8.280 nan 0.000 0.481 77 G N 0.308 109.198 108.800 0.149 0.000 2.661 77 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.685 77 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.685 77 G C 0.238 175.253 174.900 0.192 0.000 1.298 77 G CA 0.065 45.277 45.100 0.186 0.000 0.855 77 G HN 0.425 nan 8.290 nan 0.000 0.560 78 N N 0.224 119.070 118.700 0.242 0.000 2.061 78 N HA -0.090 4.649 4.740 -0.002 0.000 0.193 78 N C 1.663 177.276 175.510 0.172 0.000 1.030 78 N CA 1.972 55.153 53.050 0.217 0.000 0.856 78 N CB -0.271 38.352 38.487 0.227 0.000 1.023 78 N HN 0.593 nan 8.380 nan 0.000 0.424 79 D N 0.338 120.820 120.400 0.136 0.000 2.117 79 D HA -0.018 4.621 4.640 -0.002 0.000 0.197 79 D C 1.850 178.201 176.300 0.086 0.000 0.987 79 D CA 1.221 55.278 54.000 0.096 0.000 0.829 79 D CB -0.460 40.382 40.800 0.069 0.000 0.961 79 D HN 0.262 nan 8.370 nan 0.000 0.460 80 A N 1.033 123.909 122.820 0.094 0.000 1.883 80 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 80 A C 2.313 179.950 177.584 0.087 0.000 1.186 80 A CA 2.428 54.514 52.037 0.081 0.000 0.624 80 A CB -0.865 18.200 19.000 0.108 0.000 0.822 80 A HN 0.239 nan 8.150 nan 0.000 0.444 81 A N -0.733 122.187 122.820 0.166 0.000 1.933 81 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 81 A C 2.273 180.016 177.584 0.265 0.000 1.175 81 A CA 1.618 53.837 52.037 0.304 0.000 0.628 81 A CB -0.514 18.735 19.000 0.415 0.000 0.814 81 A HN 0.503 nan 8.150 nan 0.000 0.444 82 R N -0.432 120.175 120.500 0.178 0.000 2.120 82 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 82 R C 2.177 178.507 176.300 0.049 0.000 1.123 82 R CA 1.274 57.447 56.100 0.123 0.000 0.975 82 R CB -0.307 30.052 30.300 0.098 0.000 0.866 82 R HN 0.479 nan 8.270 nan 0.000 0.446 83 A N 0.347 123.178 122.820 0.018 0.000 2.014 83 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 83 A C 2.107 179.633 177.584 -0.095 0.000 1.163 83 A CA 0.924 52.943 52.037 -0.030 0.000 0.652 83 A CB -0.254 18.731 19.000 -0.025 0.000 0.808 83 A HN 0.282 nan 8.150 nan 0.000 0.449 84 R N -1.700 118.696 120.500 -0.173 0.000 2.055 84 R HA 0.126 4.465 4.340 -0.002 0.000 0.221 84 R C 1.312 177.359 176.300 -0.421 0.000 1.154 84 R CA 1.194 57.052 56.100 -0.404 0.000 0.975 84 R CB -0.207 29.646 30.300 -0.746 0.000 0.869 84 R HN 0.463 nan 8.270 nan 0.000 0.437 85 F N 0.407 120.336 119.950 -0.036 0.000 2.776 85 F HA 0.184 4.711 4.527 0.001 0.000 0.300 85 F C 0.944 176.694 175.800 -0.084 0.000 1.116 85 F CA 0.341 58.290 58.000 -0.085 0.000 1.375 85 F CB 0.578 39.495 39.000 -0.138 0.000 1.109 85 F HN 0.042 nan 8.300 nan 0.000 0.585 86 E N -0.616 119.617 120.200 0.054 0.000 2.693 86 E HA 0.033 4.382 4.350 -0.002 0.000 0.214 86 E C 1.674 178.249 176.600 -0.042 0.000 0.990 86 E CA 0.377 56.761 56.400 -0.026 0.000 1.047 86 E CB 0.311 30.000 29.700 -0.018 0.000 1.039 86 E HN 0.255 nan 8.360 nan 0.000 0.475 87 S N 1.363 117.044 115.700 -0.032 0.000 2.399 87 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 87 S C 1.271 175.852 174.600 -0.031 0.000 1.022 87 S CA 0.875 59.049 58.200 -0.044 0.000 0.983 87 S CB -0.149 63.010 63.200 -0.068 0.000 0.803 87 S HN 0.072 nan 8.310 nan 0.000 0.480 88 K N 1.397 121.796 120.400 -0.003 0.000 3.237 88 K HA 0.409 4.728 4.320 -0.002 0.000 0.197 88 K C -1.487 175.136 176.600 0.039 0.000 1.133 88 K CA -0.273 56.027 56.287 0.022 0.000 0.944 88 K CB 1.626 34.152 32.500 0.042 0.000 0.952 88 K HN 0.117 nan 8.250 nan 0.000 0.515 89 V N 2.830 122.661 119.914 -0.139 0.000 2.385 89 V HA 0.172 4.291 4.120 -0.002 0.000 0.269 89 V C -2.007 173.920 176.094 -0.277 0.000 1.043 89 V CA -1.906 60.155 62.300 -0.398 0.000 0.906 89 V CB 0.242 31.668 31.823 -0.661 0.000 0.995 89 V HN 0.302 nan 8.190 nan 0.000 0.467 90 P HA 0.053 nan 4.420 nan 0.000 0.265 90 P C 1.033 178.031 177.300 -0.503 0.000 1.187 90 P CA 0.129 62.993 63.100 -0.393 0.000 0.766 90 P CB 0.574 31.825 31.700 -0.749 0.000 0.820 91 S N 2.192 117.654 115.700 -0.398 0.000 2.399 91 S HA -0.207 4.262 4.470 -0.002 0.000 0.231 91 S C 1.581 175.901 174.600 -0.467 0.000 1.022 91 S CA 1.070 59.041 58.200 -0.382 0.000 0.983 91 S CB -1.330 61.673 63.200 -0.330 0.000 0.803 91 S HN 0.564 nan 8.310 nan 0.000 0.480 92 F N 0.427 120.082 119.950 -0.493 0.000 2.604 92 F HA 0.329 4.855 4.527 -0.001 0.000 0.298 92 F C 0.862 176.511 175.800 -0.252 0.000 1.131 92 F CA -1.199 56.526 58.000 -0.458 0.000 1.457 92 F CB -1.149 37.593 39.000 -0.431 0.000 1.095 92 F HN 0.117 nan 8.300 nan 0.000 0.574 93 Y N 1.510 121.409 120.300 -0.669 0.000 2.526 93 Y HA 0.077 4.627 4.550 -0.001 0.000 0.330 93 Y C 0.002 175.745 175.900 -0.261 0.000 1.156 93 Y CA -1.107 56.737 58.100 -0.427 0.000 1.419 93 Y CB 0.011 38.191 38.460 -0.467 0.000 1.250 93 Y HN 0.169 nan 8.280 nan 0.000 0.540 94 Y N 6.629 126.590 120.300 -0.566 0.000 2.393 94 Y HA 0.350 4.900 4.550 -0.001 0.000 0.338 94 Y C -0.361 175.348 175.900 -0.319 0.000 1.029 94 Y CA -0.535 57.373 58.100 -0.320 0.000 1.239 94 Y CB 0.207 38.591 38.460 -0.126 0.000 1.170 94 Y HN 0.559 nan 8.280 nan 0.000 0.515 95 R N 7.737 127.700 120.500 -0.894 0.000 2.265 95 R HA 0.374 4.713 4.340 -0.002 0.000 0.319 95 R C -2.560 173.179 176.300 -0.936 0.000 1.006 95 R CA -1.764 53.718 56.100 -1.030 0.000 0.880 95 R CB 0.788 30.570 30.300 -0.862 0.000 1.077 95 R HN 0.490 nan 8.270 nan 0.000 0.454 96 P HA 0.100 nan 4.420 nan 0.000 0.278 96 P C -0.582 176.615 177.300 -0.172 0.000 1.238 96 P CA -0.510 62.482 63.100 -0.180 0.000 0.794 96 P CB 1.225 32.908 31.700 -0.027 0.000 0.955 97 T N -0.963 113.557 114.554 -0.056 0.000 2.943 97 T HA 0.402 4.751 4.350 -0.002 0.000 0.284 97 T C -2.019 172.684 174.700 0.005 0.000 1.015 97 T CA -2.266 59.810 62.100 -0.039 0.000 1.042 97 T CB 0.902 69.753 68.868 -0.028 0.000 1.055 97 T HN 0.068 nan 8.240 nan 0.000 0.500 98 P HA -0.063 nan 4.420 nan 0.000 0.221 98 P C 1.392 178.701 177.300 0.016 0.000 1.145 98 P CA 0.931 64.045 63.100 0.023 0.000 0.795 98 P CB -0.091 31.624 31.700 0.025 0.000 0.775 99 S N -2.722 112.984 115.700 0.010 0.000 2.603 99 S HA 0.029 4.498 4.470 -0.002 0.000 0.220 99 S C 0.765 175.370 174.600 0.007 0.000 0.967 99 S CA -0.073 58.130 58.200 0.005 0.000 0.920 99 S CB -0.669 62.530 63.200 -0.002 0.000 0.773 99 S HN 0.057 nan 8.310 nan 0.000 0.529 100 D N 2.072 122.482 120.400 0.017 0.000 2.377 100 D HA 0.245 4.884 4.640 -0.002 0.000 0.245 100 D C 0.944 177.232 176.300 -0.021 0.000 1.196 100 D CA -0.188 53.817 54.000 0.008 0.000 0.962 100 D CB 1.000 41.827 40.800 0.044 0.000 1.127 100 D HN 0.483 nan 8.370 nan 0.000 0.471 101 C N -0.169 119.094 119.300 -0.062 0.000 2.580 101 C HA 0.159 4.618 4.460 -0.002 0.000 0.371 101 C C 1.877 176.817 174.990 -0.084 0.000 1.308 101 C CA -0.707 58.265 59.018 -0.077 0.000 2.428 101 C CB 0.946 28.619 27.740 -0.112 0.000 2.529 101 C HN 0.562 nan 8.230 nan 0.000 0.657 102 Q N 0.006 119.766 119.800 -0.067 0.000 2.096 102 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 102 Q C 1.838 177.799 176.000 -0.065 0.000 0.982 102 Q CA 1.903 57.678 55.803 -0.046 0.000 0.850 102 Q CB -0.374 28.342 28.738 -0.036 0.000 0.901 102 Q HN 0.896 nan 8.270 nan 0.000 0.422 103 L N 0.691 121.836 121.223 -0.129 0.000 1.970 103 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 103 L C 2.381 179.143 176.870 -0.181 0.000 1.071 103 L CA 1.702 56.432 54.840 -0.183 0.000 0.751 103 L CB -0.934 40.922 42.059 -0.337 0.000 0.889 103 L HN 0.249 nan 8.230 nan 0.000 0.432 104 L N -0.883 120.182 121.223 -0.264 0.000 2.012 104 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 104 L C 2.806 179.723 176.870 0.079 0.000 1.073 104 L CA 1.645 56.409 54.840 -0.126 0.000 0.748 104 L CB -0.496 41.468 42.059 -0.160 0.000 0.891 104 L HN 0.274 nan 8.230 nan 0.000 0.431 105 R N -0.441 120.096 120.500 0.061 0.000 2.075 105 R HA -0.188 4.151 4.340 -0.002 0.000 0.232 105 R C 2.239 178.646 176.300 0.178 0.000 1.126 105 R CA 1.546 57.735 56.100 0.150 0.000 0.963 105 R CB -0.259 30.098 30.300 0.095 0.000 0.858 105 R HN 0.413 nan 8.270 nan 0.000 0.435 106 E N 0.620 120.873 120.200 0.089 0.000 2.017 106 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 106 E C 1.972 178.619 176.600 0.079 0.000 0.997 106 E CA 1.062 57.500 56.400 0.064 0.000 0.804 106 E CB 0.156 29.866 29.700 0.017 0.000 0.757 106 E HN 0.147 nan 8.360 nan 0.000 0.448 107 Q N -0.009 119.842 119.800 0.084 0.000 2.234 107 Q HA -0.201 4.138 4.340 -0.002 0.000 0.206 107 Q C 1.753 177.893 176.000 0.233 0.000 0.980 107 Q CA 1.208 57.080 55.803 0.114 0.000 0.869 107 Q CB -0.495 28.299 28.738 0.093 0.000 0.912 107 Q HN 0.600 nan 8.270 nan 0.000 0.436 108 W N 0.747 122.108 121.300 0.102 0.000 2.379 108 W HA -0.168 4.490 4.660 -0.003 0.000 0.307 108 W C 1.586 178.131 176.519 0.043 0.000 1.200 108 W CA 0.837 58.267 57.345 0.141 0.000 1.297 108 W CB -0.152 29.396 29.460 0.146 0.000 1.140 108 W HN 0.086 nan 8.180 nan 0.000 0.507 109 I N 0.898 121.433 120.570 -0.058 0.000 2.226 109 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 109 I C 2.667 178.638 176.117 -0.243 0.000 1.100 109 I CA 1.417 62.603 61.300 -0.188 0.000 1.374 109 I CB -0.578 37.426 38.000 0.006 0.000 1.057 109 I HN -0.088 nan 8.210 nan 0.000 0.413 110 R N 0.702 121.115 120.500 -0.145 0.000 2.073 110 R HA -0.059 4.280 4.340 -0.002 0.000 0.229 110 R C 2.520 178.702 176.300 -0.196 0.000 1.120 110 R CA 1.316 57.334 56.100 -0.136 0.000 0.967 110 R CB -0.525 29.733 30.300 -0.070 0.000 0.862 110 R HN 0.341 nan 8.270 nan 0.000 0.436 111 A N 1.904 124.607 122.820 -0.195 0.000 1.873 111 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 111 A C 1.960 179.244 177.584 -0.500 0.000 1.193 111 A CA 1.582 53.433 52.037 -0.310 0.000 0.629 111 A CB -0.356 18.531 19.000 -0.188 0.000 0.826 111 A HN 0.202 nan 8.150 nan 0.000 0.447 112 K N -1.586 118.462 120.400 -0.588 0.000 1.973 112 K HA -0.151 4.168 4.320 -0.002 0.000 0.212 112 K C 1.963 178.207 176.600 -0.594 0.000 1.047 112 K CA 2.138 58.008 56.287 -0.695 0.000 0.937 112 K CB -0.404 31.290 32.500 -1.343 0.000 0.721 112 K HN 0.707 nan 8.250 nan 0.000 0.440 113 Y N 0.066 120.109 120.300 -0.428 0.000 2.436 113 Y HA 0.019 4.568 4.550 -0.003 0.000 0.288 113 Y C 2.462 178.208 175.900 -0.256 0.000 1.112 113 Y CA 0.341 58.143 58.100 -0.496 0.000 1.220 113 Y CB 0.177 38.271 38.460 -0.611 0.000 1.073 113 Y HN 0.206 nan 8.280 nan 0.000 0.552 114 E N 0.837 120.983 120.200 -0.089 0.000 2.045 114 E HA -0.058 4.291 4.350 -0.002 0.000 0.190 114 E C 2.023 178.595 176.600 -0.047 0.000 0.968 114 E CA 0.421 56.782 56.400 -0.065 0.000 0.813 114 E CB 0.114 29.765 29.700 -0.082 0.000 0.780 114 E HN 0.294 nan 8.360 nan 0.000 0.455 115 R N 0.032 120.481 120.500 -0.084 0.000 2.161 115 R HA 0.049 4.388 4.340 -0.002 0.000 0.213 115 R C 0.339 176.615 176.300 -0.040 0.000 1.055 115 R CA 0.768 56.826 56.100 -0.070 0.000 0.996 115 R CB 0.026 30.264 30.300 -0.103 0.000 0.901 115 R HN 0.280 nan 8.270 nan 0.000 0.456 116 Q N -0.147 119.603 119.800 -0.085 0.000 2.478 116 Q HA -0.224 4.115 4.340 -0.002 0.000 0.286 116 Q C 0.101 176.020 176.000 -0.136 0.000 1.299 116 Q CA 0.590 56.374 55.803 -0.032 0.000 0.826 116 Q CB -1.407 27.440 28.738 0.183 0.000 1.199 116 Q HN 0.519 nan 8.270 nan 0.000 0.451 117 E N -0.327 119.618 120.200 -0.424 0.000 2.204 117 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 117 E C 0.712 176.988 176.600 -0.540 0.000 0.990 117 E CA 1.219 57.286 56.400 -0.555 0.000 0.821 117 E CB -0.059 29.088 29.700 -0.921 0.000 0.750 117 E HN 0.549 nan 8.360 nan 0.000 0.477 118 F N -0.581 119.299 119.950 -0.117 0.000 2.639 118 F HA 0.254 4.780 4.527 -0.002 0.000 0.300 118 F C 1.553 177.255 175.800 -0.163 0.000 1.109 118 F CA -0.204 57.714 58.000 -0.138 0.000 1.335 118 F CB 0.339 39.228 39.000 -0.186 0.000 1.014 118 F HN -0.055 nan 8.300 nan 0.000 0.537 119 I N -1.601 118.878 120.570 -0.152 0.000 3.300 119 I HA 0.003 4.172 4.170 -0.002 0.000 0.279 119 I C -0.219 175.595 176.117 -0.504 0.000 1.172 119 I CA 0.287 61.345 61.300 -0.405 0.000 1.431 119 I CB 0.333 37.927 38.000 -0.676 0.000 1.240 119 I HN -0.090 nan 8.210 nan 0.000 0.453 120 Y N 1.902 122.183 120.300 -0.030 0.000 2.593 120 Y HA 0.287 4.837 4.550 -0.000 0.000 0.331 120 Y C -1.812 174.069 175.900 -0.031 0.000 0.986 120 Y CA -2.202 55.880 58.100 -0.030 0.000 1.262 120 Y CB 0.230 38.666 38.460 -0.040 0.000 1.098 120 Y HN -0.054 nan 8.280 nan 0.000 0.506 121 P HA -0.208 nan 4.420 nan 0.000 0.216 121 P C 0.963 178.295 177.300 0.054 0.000 1.150 121 P CA 1.553 64.698 63.100 0.074 0.000 0.843 121 P CB 0.420 32.164 31.700 0.072 0.000 0.787 122 E N 0.248 120.482 120.200 0.057 0.000 2.164 122 E HA -0.245 4.104 4.350 -0.002 0.000 0.206 122 E C 1.664 178.252 176.600 -0.019 0.000 1.032 122 E CA 1.643 58.055 56.400 0.020 0.000 0.832 122 E CB -0.815 28.896 29.700 0.018 0.000 0.742 122 E HN 0.375 nan 8.360 nan 0.000 0.460 123 K N 0.193 120.586 120.400 -0.012 0.000 2.442 123 K HA -0.086 4.233 4.320 -0.002 0.000 0.198 123 K C 1.470 177.991 176.600 -0.131 0.000 1.042 123 K CA 0.730 56.981 56.287 -0.059 0.000 0.958 123 K CB 0.040 32.513 32.500 -0.045 0.000 0.766 123 K HN 0.259 nan 8.250 nan 0.000 0.474 124 Q N 0.429 120.154 119.800 -0.126 0.000 2.320 124 Q HA -0.011 4.328 4.340 -0.002 0.000 0.201 124 Q C 1.489 177.205 176.000 -0.472 0.000 0.910 124 Q CA -0.059 55.569 55.803 -0.291 0.000 0.946 124 Q CB 0.402 29.185 28.738 0.076 0.000 1.062 124 Q HN 0.222 nan 8.270 nan 0.000 0.503 125 E N 1.644 121.686 120.200 -0.262 0.000 2.097 125 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 125 E C -0.924 175.532 176.600 -0.241 0.000 1.000 125 E CA 1.507 57.800 56.400 -0.178 0.000 0.804 125 E CB -0.580 29.060 29.700 -0.100 0.000 0.740 125 E HN 0.290 nan 8.360 nan 0.000 0.454 126 P HA -0.154 nan 4.420 nan 0.000 0.215 126 P C 0.950 178.151 177.300 -0.166 0.000 1.157 126 P CA 1.682 64.640 63.100 -0.236 0.000 0.868 126 P CB -0.383 31.199 31.700 -0.198 0.000 0.788 127 Y N -3.668 116.679 120.300 0.079 0.000 2.507 127 Y HA 0.514 5.062 4.550 -0.002 0.000 0.254 127 Y C 1.083 177.074 175.900 0.153 0.000 1.171 127 Y CA -0.387 57.770 58.100 0.095 0.000 1.238 127 Y CB -0.929 37.654 38.460 0.206 0.000 1.148 127 Y HN -0.224 nan 8.280 nan 0.000 0.525 128 S N -0.027 115.795 115.700 0.204 0.000 2.578 128 S HA 0.461 4.930 4.470 -0.002 0.000 0.231 128 S C 1.478 176.175 174.600 0.161 0.000 0.994 128 S CA 0.241 58.624 58.200 0.306 0.000 0.956 128 S CB 0.431 63.837 63.200 0.344 0.000 0.870 128 S HN 0.539 nan 8.310 nan 0.000 0.494 129 A N 0.823 123.696 122.820 0.089 0.000 2.345 129 A HA 0.582 4.901 4.320 -0.002 0.000 0.225 129 A C 1.724 179.361 177.584 0.089 0.000 1.243 129 A CA 0.421 52.501 52.037 0.072 0.000 0.875 129 A CB -0.737 18.296 19.000 0.056 0.000 0.929 129 A HN 0.769 nan 8.150 nan 0.000 0.502 130 G N -1.997 106.859 108.800 0.094 0.000 2.196 130 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.268 130 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.268 130 G C 0.021 175.017 174.900 0.160 0.000 0.975 130 G CA 1.105 46.263 45.100 0.097 0.000 0.648 130 G HN 1.108 nan 8.290 nan 0.000 0.538 131 Y N -0.635 119.663 120.300 -0.003 0.000 2.562 131 Y HA 0.725 5.274 4.550 -0.002 0.000 0.345 131 Y C -0.371 175.498 175.900 -0.052 0.000 1.045 131 Y CA -1.275 56.822 58.100 -0.005 0.000 1.028 131 Y CB 1.685 40.144 38.460 -0.003 0.000 1.297 131 Y HN 0.322 nan 8.280 nan 0.000 0.463 132 R N 4.094 124.196 120.500 -0.665 0.000 2.647 132 R HA 0.299 4.638 4.340 -0.002 0.000 0.260 132 R C -1.975 173.999 176.300 -0.543 0.000 1.154 132 R CA -0.481 55.294 56.100 -0.541 0.000 1.029 132 R CB 1.379 31.264 30.300 -0.692 0.000 1.262 132 R HN 0.879 nan 8.270 nan 0.000 0.437 133 E N 2.819 122.875 120.200 -0.240 0.000 2.359 133 E HA 0.863 5.212 4.350 -0.002 0.000 0.266 133 E C -0.696 176.047 176.600 0.239 0.000 0.920 133 E CA -1.115 55.328 56.400 0.072 0.000 0.788 133 E CB 2.653 32.408 29.700 0.092 0.000 1.279 133 E HN 0.707 nan 8.360 nan 0.000 0.438 134 G N 0.488 109.514 108.800 0.377 0.000 2.358 134 G HA2 0.290 4.249 3.960 -0.002 0.000 0.301 134 G HA3 0.290 4.249 3.960 -0.002 0.000 0.301 134 G C -1.750 173.318 174.900 0.280 0.000 1.539 134 G CA -1.123 44.235 45.100 0.429 0.000 0.893 134 G HN 0.293 nan 8.290 nan 0.000 0.636 135 F N 0.133 120.205 119.950 0.204 0.000 2.412 135 F HA 0.732 5.258 4.527 -0.002 0.000 0.348 135 F C 0.853 176.598 175.800 -0.091 0.000 1.102 135 F CA -0.204 57.815 58.000 0.032 0.000 1.196 135 F CB 1.399 40.327 39.000 -0.120 0.000 1.144 135 F HN 0.239 nan 8.300 nan 0.000 0.541 136 L N 1.965 123.147 121.223 -0.070 0.000 2.388 136 L HA 0.407 4.746 4.340 -0.002 0.000 0.264 136 L C -1.357 175.298 176.870 -0.358 0.000 0.998 136 L CA -0.874 53.768 54.840 -0.330 0.000 0.817 136 L CB 2.063 43.656 42.059 -0.777 0.000 1.338 136 L HN 0.570 nan 8.230 nan 0.000 0.414 137 W N 3.106 124.127 121.300 -0.464 0.000 2.387 137 W HA 0.362 5.021 4.660 -0.002 0.000 0.310 137 W C 0.245 176.612 176.519 -0.253 0.000 1.181 137 W CA -0.088 56.975 57.345 -0.470 0.000 1.333 137 W CB 0.629 29.356 29.460 -1.223 0.000 1.286 137 W HN 0.145 nan 8.180 nan 0.000 0.455 138 K N 4.374 124.836 120.400 0.103 0.000 2.206 138 K HA 0.389 4.708 4.320 -0.002 0.000 0.264 138 K C 0.018 176.579 176.600 -0.064 0.000 0.967 138 K CA -0.919 55.394 56.287 0.042 0.000 0.844 138 K CB 1.035 33.493 32.500 -0.069 0.000 1.099 138 K HN 0.434 nan 8.250 nan 0.000 0.441 139 R N 2.375 122.679 120.500 -0.326 0.000 2.438 139 R HA 0.141 4.480 4.340 -0.002 0.000 0.287 139 R C -0.058 176.050 176.300 -0.319 0.000 1.077 139 R CA -0.102 55.532 56.100 -0.777 0.000 1.034 139 R CB 0.597 30.224 30.300 -1.121 0.000 0.993 139 R HN 0.826 nan 8.270 nan 0.000 0.459 140 G N 2.917 111.564 108.800 -0.255 0.000 2.380 140 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.242 140 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.242 140 G C 0.650 175.500 174.900 -0.085 0.000 1.298 140 G CA -0.411 44.622 45.100 -0.112 0.000 0.878 140 G HN 0.891 nan 8.290 nan 0.000 0.542 141 R N 1.151 121.641 120.500 -0.018 0.000 2.112 141 R HA -0.158 4.181 4.340 -0.002 0.000 0.242 141 R C 2.257 178.552 176.300 -0.009 0.000 1.137 141 R CA 2.919 59.028 56.100 0.016 0.000 0.944 141 R CB -0.419 29.910 30.300 0.049 0.000 0.857 141 R HN 0.663 nan 8.270 nan 0.000 0.435 142 D N 0.127 120.520 120.400 -0.012 0.000 2.320 142 D HA -0.079 4.560 4.640 -0.002 0.000 0.228 142 D C 1.530 177.812 176.300 -0.031 0.000 0.978 142 D CA 0.633 54.625 54.000 -0.013 0.000 0.905 142 D CB -0.713 40.088 40.800 0.001 0.000 1.051 142 D HN 0.540 nan 8.370 nan 0.000 0.471 143 N N 0.009 118.689 118.700 -0.032 0.000 2.331 143 N HA 0.141 4.880 4.740 -0.002 0.000 0.180 143 N C 1.847 177.325 175.510 -0.053 0.000 1.019 143 N CA 1.668 54.700 53.050 -0.030 0.000 0.881 143 N CB -0.099 38.382 38.487 -0.011 0.000 0.972 143 N HN 0.931 nan 8.380 nan 0.000 0.435 144 G N -0.176 108.558 108.800 -0.109 0.000 2.143 144 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.249 144 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.249 144 G C -0.333 174.482 174.900 -0.141 0.000 0.981 144 G CA -0.033 44.969 45.100 -0.164 0.000 0.665 144 G HN 0.392 nan 8.290 nan 0.000 0.528 145 Q N -0.792 118.951 119.800 -0.095 0.000 2.230 145 Q HA 0.624 4.963 4.340 -0.002 0.000 0.248 145 Q C -0.434 175.540 176.000 -0.044 0.000 0.915 145 Q CA -0.352 55.471 55.803 0.033 0.000 0.900 145 Q CB 0.968 29.751 28.738 0.076 0.000 1.229 145 Q HN 0.234 nan 8.270 nan 0.000 0.439 146 F N 2.082 122.130 119.950 0.163 0.000 2.361 146 F HA 0.387 4.913 4.527 -0.002 0.000 0.364 146 F C 0.073 176.116 175.800 0.404 0.000 1.120 146 F CA -0.341 57.812 58.000 0.256 0.000 1.102 146 F CB 0.670 39.875 39.000 0.342 0.000 1.183 146 F HN 0.142 nan 8.300 nan 0.000 0.476 147 L N 1.947 123.416 121.223 0.410 0.000 2.354 147 L HA 0.461 4.800 4.340 -0.002 0.000 0.269 147 L C 0.201 177.062 176.870 -0.015 0.000 1.005 147 L CA -1.056 53.964 54.840 0.300 0.000 0.819 147 L CB 2.139 44.288 42.059 0.149 0.000 1.311 147 L HN 0.437 nan 8.230 nan 0.000 0.423 148 S N 2.485 117.889 115.700 -0.492 0.000 2.531 148 S HA 0.387 4.856 4.470 -0.002 0.000 0.279 148 S C -0.411 174.125 174.600 -0.107 0.000 1.305 148 S CA -0.400 57.359 58.200 -0.735 0.000 1.058 148 S CB 0.013 62.545 63.200 -1.113 0.000 0.899 148 S HN 0.482 nan 8.310 nan 0.000 0.493 149 R N 3.182 123.707 120.500 0.041 0.000 2.725 149 R HA 0.334 4.673 4.340 -0.002 0.000 0.277 149 R C -0.906 175.308 176.300 -0.143 0.000 0.987 149 R CA -0.920 55.227 56.100 0.079 0.000 0.901 149 R CB 1.601 31.910 30.300 0.015 0.000 1.207 149 R HN 0.620 nan 8.270 nan 0.000 0.463 150 K N 2.061 122.156 120.400 -0.508 0.000 2.339 150 K HA 0.234 4.553 4.320 -0.002 0.000 0.286 150 K C -0.982 175.524 176.600 -0.156 0.000 1.050 150 K CA 0.161 55.975 56.287 -0.788 0.000 0.956 150 K CB 0.382 32.392 32.500 -0.815 0.000 0.990 150 K HN 0.256 nan 8.250 nan 0.000 0.475 151 F N 2.735 122.594 119.950 -0.151 0.000 2.492 151 F HA 0.385 4.912 4.527 -0.002 0.000 0.327 151 F C -0.251 175.650 175.800 0.167 0.000 1.079 151 F CA -0.725 57.266 58.000 -0.016 0.000 0.967 151 F CB 1.938 40.741 39.000 -0.329 0.000 1.169 151 F HN 0.068 nan 8.300 nan 0.000 0.472 152 V N 4.436 124.545 119.914 0.326 0.000 2.482 152 V HA 0.341 4.460 4.120 -0.002 0.000 0.295 152 V C -1.087 175.090 176.094 0.139 0.000 1.026 152 V CA -0.738 61.682 62.300 0.200 0.000 0.856 152 V CB 1.777 33.712 31.823 0.187 0.000 1.001 152 V HN 0.517 nan 8.190 nan 0.000 0.424 153 L N 4.621 125.901 121.223 0.094 0.000 2.264 153 L HA 0.795 5.134 4.340 -0.002 0.000 0.289 153 L C 0.108 176.923 176.870 -0.092 0.000 1.044 153 L CA 0.681 55.560 54.840 0.067 0.000 0.807 153 L CB 1.540 43.698 42.059 0.165 0.000 1.192 153 L HN 0.785 nan 8.230 nan 0.000 0.425 154 T N 3.103 117.672 114.554 0.025 0.000 2.965 154 T HA 0.334 4.683 4.350 -0.002 0.000 0.306 154 T C 0.608 175.373 174.700 0.108 0.000 0.991 154 T CA -0.401 61.774 62.100 0.126 0.000 1.001 154 T CB 0.633 69.627 68.868 0.210 0.000 0.984 154 T HN 0.841 nan 8.240 nan 0.000 0.446 155 E N 2.128 122.399 120.200 0.118 0.000 2.208 155 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 155 E C 2.366 179.013 176.600 0.078 0.000 0.988 155 E CA 0.233 56.689 56.400 0.093 0.000 0.828 155 E CB 0.148 29.902 29.700 0.089 0.000 0.763 155 E HN 0.458 nan 8.360 nan 0.000 0.478 156 R N 1.418 121.968 120.500 0.083 0.000 2.096 156 R HA -0.172 4.167 4.340 -0.002 0.000 0.240 156 R C 1.413 177.744 176.300 0.052 0.000 1.139 156 R CA 1.913 58.048 56.100 0.057 0.000 0.952 156 R CB -0.597 29.735 30.300 0.053 0.000 0.854 156 R HN 0.360 nan 8.270 nan 0.000 0.436 157 E N -1.185 119.051 120.200 0.061 0.000 2.463 157 E HA 0.227 4.576 4.350 -0.002 0.000 0.193 157 E C 0.757 177.375 176.600 0.029 0.000 1.041 157 E CA 0.265 56.689 56.400 0.041 0.000 0.879 157 E CB 0.361 30.085 29.700 0.039 0.000 0.997 157 E HN 0.666 nan 8.360 nan 0.000 0.478 158 G N 1.726 110.551 108.800 0.041 0.000 2.395 158 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.292 158 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.292 158 G C -0.101 174.782 174.900 -0.028 0.000 0.953 158 G CA 0.451 45.564 45.100 0.023 0.000 1.207 158 G HN 0.455 nan 8.290 nan 0.000 0.503 159 A N -0.248 122.563 122.820 -0.015 0.000 2.605 159 A HA 0.772 5.091 4.320 -0.002 0.000 0.294 159 A C -0.852 176.717 177.584 -0.025 0.000 1.062 159 A CA -0.560 51.449 52.037 -0.047 0.000 0.682 159 A CB 1.482 20.444 19.000 -0.064 0.000 1.278 159 A HN 1.569 nan 8.150 nan 0.000 0.410 160 L N 1.858 123.052 121.223 -0.048 0.000 2.289 160 L HA 0.672 5.011 4.340 -0.002 0.000 0.285 160 L C 0.091 176.900 176.870 -0.102 0.000 1.049 160 L CA 0.065 54.900 54.840 -0.009 0.000 0.804 160 L CB 0.806 42.880 42.059 0.026 0.000 1.195 160 L HN 0.722 nan 8.230 nan 0.000 0.428 161 K N 4.039 124.374 120.400 -0.108 0.000 2.395 161 K HA 0.630 4.950 4.320 -0.002 0.000 0.247 161 K C -1.572 174.748 176.600 -0.468 0.000 0.973 161 K CA -0.850 55.231 56.287 -0.344 0.000 0.828 161 K CB 2.136 34.366 32.500 -0.450 0.000 1.272 161 K HN 0.531 nan 8.250 nan 0.000 0.439 162 Y N -0.903 118.847 120.300 -0.916 0.000 2.581 162 Y HA 0.719 5.268 4.550 -0.002 0.000 0.345 162 Y C -1.748 173.572 175.900 -0.967 0.000 1.036 162 Y CA -1.472 55.979 58.100 -1.081 0.000 1.042 162 Y CB 1.392 38.878 38.460 -1.624 0.000 1.289 162 Y HN 0.485 nan 8.280 nan 0.000 0.471 163 F N 0.337 120.089 119.950 -0.330 0.000 2.579 163 F HA 0.700 5.226 4.527 -0.002 0.000 0.324 163 F C 0.680 176.410 175.800 -0.118 0.000 1.058 163 F CA -0.323 57.520 58.000 -0.262 0.000 0.944 163 F CB 1.050 39.930 39.000 -0.199 0.000 1.245 163 F HN 0.963 nan 8.300 nan 0.000 0.477 164 N N -0.064 118.686 118.700 0.083 0.000 2.322 164 N HA 0.729 5.468 4.740 -0.002 0.000 0.270 164 N C 0.302 175.870 175.510 0.097 0.000 1.286 164 N CA -0.023 53.071 53.050 0.074 0.000 0.948 164 N CB 0.081 38.586 38.487 0.030 0.000 1.164 164 N HN 0.895 nan 8.380 nan 0.000 0.551 171 P HA 0.501 nan 4.420 nan 0.000 0.285 171 P C 1.205 178.161 177.300 -0.573 0.000 1.259 171 P CA 0.351 63.039 63.100 -0.687 0.000 0.794 171 P CB 1.720 32.879 31.700 -0.903 0.000 0.940 172 K N 1.358 121.308 120.400 -0.749 0.000 2.057 172 K HA 0.217 4.536 4.320 -0.002 0.000 0.207 172 K C 1.043 177.214 176.600 -0.715 0.000 1.049 172 K CA 1.624 57.487 56.287 -0.706 0.000 0.931 172 K CB -0.751 31.192 32.500 -0.929 0.000 0.714 172 K HN 0.848 nan 8.250 nan 0.000 0.440 173 A N -0.821 121.440 122.820 -0.932 0.000 2.488 173 A HA 0.563 4.882 4.320 -0.002 0.000 0.295 173 A C -1.345 175.913 177.584 -0.542 0.000 1.045 173 A CA -0.396 51.283 52.037 -0.598 0.000 0.703 173 A CB 2.014 20.733 19.000 -0.468 0.000 1.271 173 A HN 0.302 nan 8.150 nan 0.000 0.400 174 V N 3.689 123.385 119.914 -0.364 0.000 2.311 174 V HA 0.314 4.433 4.120 -0.002 0.000 0.275 174 V C 0.001 175.921 176.094 -0.290 0.000 1.022 174 V CA 0.108 62.226 62.300 -0.303 0.000 0.830 174 V CB 0.752 32.453 31.823 -0.203 0.000 1.012 174 V HN 0.872 nan 8.190 nan 0.000 0.452 175 M N 5.323 124.692 119.600 -0.384 0.000 2.151 175 M HA 0.350 4.829 4.480 -0.002 0.000 0.349 175 M C 0.242 176.427 176.300 -0.191 0.000 1.284 175 M CA -0.102 54.910 55.300 -0.481 0.000 1.173 175 M CB 0.298 32.455 32.600 -0.738 0.000 1.469 175 M HN 0.423 nan 8.290 nan 0.000 0.439 176 K N 1.797 122.150 120.400 -0.078 0.000 2.451 176 K HA -0.000 4.319 4.320 -0.002 0.000 0.280 176 K C 0.986 177.518 176.600 -0.112 0.000 1.020 176 K CA -0.198 56.043 56.287 -0.077 0.000 1.008 176 K CB 0.929 33.404 32.500 -0.041 0.000 0.917 176 K HN 0.570 nan 8.250 nan 0.000 0.478 177 I N 3.618 124.072 120.570 -0.193 0.000 2.493 177 I HA -0.232 3.937 4.170 -0.002 0.000 0.254 177 I C 2.166 178.014 176.117 -0.448 0.000 1.160 177 I CA 1.424 62.577 61.300 -0.246 0.000 1.445 177 I CB -0.203 37.662 38.000 -0.225 0.000 1.086 177 I HN 0.724 nan 8.210 nan 0.000 0.433 178 E N -0.825 118.941 120.200 -0.723 0.000 2.267 178 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 178 E C 0.500 176.683 176.600 -0.695 0.000 0.998 178 E CA 1.400 57.159 56.400 -1.068 0.000 0.830 178 E CB -0.388 28.769 29.700 -0.905 0.000 0.751 178 E HN 0.587 nan 8.360 nan 0.000 0.491 179 H N -0.069 118.947 119.070 -0.090 0.000 2.665 179 H HA 0.306 4.861 4.556 -0.002 0.000 0.248 179 H C -0.449 174.905 175.328 0.044 0.000 1.175 179 H CA -0.447 55.610 56.048 0.015 0.000 0.952 179 H CB 0.269 30.055 29.762 0.040 0.000 1.883 179 H HN 0.118 nan 8.280 nan 0.000 0.623 180 L N 1.725 122.999 121.223 0.084 0.000 2.305 180 L HA 0.283 4.622 4.340 -0.002 0.000 0.281 180 L C -0.150 176.767 176.870 0.079 0.000 1.085 180 L CA -0.356 54.541 54.840 0.095 0.000 0.813 180 L CB 0.726 42.806 42.059 0.035 0.000 1.157 180 L HN 0.084 nan 8.230 nan 0.000 0.436 181 N N 3.538 122.292 118.700 0.089 0.000 2.272 181 N HA 0.777 5.516 4.740 -0.002 0.000 0.305 181 N C -1.584 173.944 175.510 0.030 0.000 1.103 181 N CA -0.337 52.752 53.050 0.065 0.000 0.791 181 N CB 2.209 40.753 38.487 0.096 0.000 1.356 181 N HN 0.699 nan 8.380 nan 0.000 0.486 182 A N 1.036 123.866 122.820 0.017 0.000 2.371 182 A HA 0.739 5.058 4.320 -0.002 0.000 0.311 182 A C -0.956 176.611 177.584 -0.029 0.000 1.068 182 A CA -0.586 51.449 52.037 -0.003 0.000 0.744 182 A CB 1.373 20.422 19.000 0.082 0.000 1.239 182 A HN 0.575 nan 8.150 nan 0.000 0.435 183 T N 1.655 116.081 114.554 -0.213 0.000 3.395 183 T HA 0.497 4.846 4.350 -0.002 0.000 0.330 183 T C -1.271 173.215 174.700 -0.357 0.000 1.076 183 T CA -0.337 61.574 62.100 -0.316 0.000 1.070 183 T CB -0.054 68.552 68.868 -0.437 0.000 1.119 183 T HN 0.405 nan 8.240 nan 0.000 0.462 184 F N 3.631 123.356 119.950 -0.374 0.000 2.578 184 F HA 0.304 4.830 4.527 -0.002 0.000 0.376 184 F C 1.391 177.114 175.800 -0.129 0.000 1.085 184 F CA 0.362 58.203 58.000 -0.265 0.000 1.260 184 F CB 0.781 39.572 39.000 -0.348 0.000 1.095 184 F HN 0.376 nan 8.300 nan 0.000 0.573 185 Q N 5.067 124.955 119.800 0.148 0.000 2.719 185 Q HA 0.203 4.542 4.340 -0.002 0.000 0.376 185 Q C -1.930 174.164 176.000 0.157 0.000 0.856 185 Q CA -1.652 54.242 55.803 0.152 0.000 1.038 185 Q CB 0.584 29.436 28.738 0.190 0.000 1.418 185 Q HN 0.329 nan 8.270 nan 0.000 0.395 186 P HA -0.218 nan 4.420 nan 0.000 0.215 186 P C 1.155 178.489 177.300 0.056 0.000 1.163 186 P CA 2.129 65.289 63.100 0.100 0.000 0.894 186 P CB 0.306 32.037 31.700 0.053 0.000 0.791 187 A N -0.230 122.622 122.820 0.053 0.000 1.877 187 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 187 A C 2.324 179.926 177.584 0.030 0.000 1.186 187 A CA 1.918 53.977 52.037 0.037 0.000 0.620 187 A CB -1.262 17.771 19.000 0.056 0.000 0.822 187 A HN 0.116 nan 8.150 nan 0.000 0.443 188 K N -0.603 119.829 120.400 0.054 0.000 2.148 188 K HA 0.002 4.321 4.320 -0.002 0.000 0.204 188 K C 1.678 178.255 176.600 -0.039 0.000 1.050 188 K CA 1.290 57.569 56.287 -0.014 0.000 0.942 188 K CB -0.191 32.329 32.500 0.033 0.000 0.724 188 K HN 0.566 nan 8.250 nan 0.000 0.446 189 I N -1.130 119.468 120.570 0.047 0.000 2.867 189 I HA 0.008 4.177 4.170 -0.002 0.000 0.265 189 I C 1.391 177.519 176.117 0.019 0.000 1.162 189 I CA 0.844 62.194 61.300 0.083 0.000 1.471 189 I CB 0.384 38.510 38.000 0.209 0.000 1.123 189 I HN 0.463 nan 8.210 nan 0.000 0.440 190 G N 0.037 108.827 108.800 -0.017 0.000 2.195 190 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.224 190 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.224 190 G C 0.316 175.126 174.900 -0.150 0.000 0.990 190 G CA -0.280 44.770 45.100 -0.083 0.000 0.639 190 G HN 0.423 nan 8.290 nan 0.000 0.514 191 H N 1.426 120.356 119.070 -0.234 0.000 2.489 191 H HA 0.424 4.978 4.556 -0.002 0.000 0.343 191 H C -1.636 173.584 175.328 -0.180 0.000 1.086 191 H CA -1.043 54.800 56.048 -0.341 0.000 1.198 191 H CB 2.746 32.163 29.762 -0.574 0.000 1.490 191 H HN 0.023 nan 8.280 nan 0.000 0.504 192 P HA -0.108 nan 4.420 nan 0.000 0.226 192 P C 0.266 177.729 177.300 0.272 0.000 1.146 192 P CA 1.341 64.411 63.100 -0.050 0.000 0.773 192 P CB 0.155 31.745 31.700 -0.182 0.000 0.772 193 H N -1.340 117.926 119.070 0.326 0.000 2.592 193 H HA 0.301 4.856 4.556 -0.001 0.000 0.279 193 H C 0.995 176.572 175.328 0.415 0.000 1.089 193 H CA -0.747 55.514 56.048 0.355 0.000 1.150 193 H CB 0.472 30.477 29.762 0.405 0.000 1.575 193 H HN 0.089 nan 8.280 nan 0.000 0.547 194 G N 1.653 110.717 108.800 0.441 0.000 2.354 194 G HA2 0.280 4.239 3.960 -0.002 0.000 0.266 194 G HA3 0.280 4.239 3.960 -0.002 0.000 0.266 194 G C -0.750 174.321 174.900 0.284 0.000 1.242 194 G CA -0.228 45.068 45.100 0.326 0.000 0.923 194 G HN 0.093 nan 8.290 nan 0.000 0.476 195 L N 1.732 123.000 121.223 0.074 0.000 2.341 195 L HA 0.491 4.830 4.340 -0.002 0.000 0.278 195 L C -0.094 176.669 176.870 -0.178 0.000 1.005 195 L CA -0.776 53.888 54.840 -0.294 0.000 0.818 195 L CB 2.163 43.862 42.059 -0.599 0.000 1.259 195 L HN 0.597 nan 8.230 nan 0.000 0.418 196 Q N 3.552 123.232 119.800 -0.200 0.000 2.278 196 Q HA 0.644 4.983 4.340 -0.002 0.000 0.257 196 Q C -1.766 174.096 176.000 -0.229 0.000 0.928 196 Q CA -0.620 55.050 55.803 -0.222 0.000 0.932 196 Q CB 1.493 30.166 28.738 -0.108 0.000 1.221 196 Q HN 0.593 nan 8.270 nan 0.000 0.434 197 V N 4.170 123.938 119.914 -0.243 0.000 2.407 197 V HA 0.363 4.483 4.120 -0.002 0.000 0.291 197 V C 0.113 176.179 176.094 -0.047 0.000 1.018 197 V CA -0.643 61.584 62.300 -0.121 0.000 0.842 197 V CB 1.370 33.127 31.823 -0.110 0.000 0.996 197 V HN 0.961 nan 8.190 nan 0.000 0.426 198 T N 2.756 117.330 114.554 0.034 0.000 2.943 198 T HA 0.858 5.207 4.350 -0.002 0.000 0.284 198 T C -0.711 174.127 174.700 0.230 0.000 1.015 198 T CA -0.405 61.749 62.100 0.090 0.000 1.042 198 T CB 1.874 70.791 68.868 0.081 0.000 1.055 198 T HN 0.880 nan 8.240 nan 0.000 0.500 199 Y N -0.454 119.853 120.300 0.012 0.000 2.750 199 Y HA 0.715 5.264 4.550 -0.002 0.000 0.335 199 Y C -2.247 173.674 175.900 0.035 0.000 1.252 199 Y CA -1.792 56.327 58.100 0.031 0.000 1.064 199 Y CB 0.865 39.334 38.460 0.014 0.000 1.321 199 Y HN 0.679 nan 8.280 nan 0.000 0.451 200 L N 2.462 123.710 121.223 0.042 0.000 2.287 200 L HA 0.775 5.114 4.340 -0.002 0.000 0.287 200 L C -0.399 176.457 176.870 -0.024 0.000 1.022 200 L CA -0.140 54.658 54.840 -0.069 0.000 0.814 200 L CB 1.189 43.261 42.059 0.021 0.000 1.217 200 L HN 0.921 nan 8.230 nan 0.000 0.420 201 K N 1.908 122.222 120.400 -0.145 0.000 2.376 201 K HA 0.586 4.905 4.320 -0.002 0.000 0.257 201 K C 0.289 176.867 176.600 -0.035 0.000 0.939 201 K CA -0.078 56.194 56.287 -0.025 0.000 0.809 201 K CB 0.547 33.037 32.500 -0.018 0.000 1.121 201 K HN 0.942 nan 8.250 nan 0.000 0.425 202 D N 0.444 120.843 120.400 -0.001 0.000 2.689 202 D HA 0.027 4.666 4.640 -0.002 0.000 0.237 202 D C 1.093 177.378 176.300 -0.026 0.000 1.148 202 D CA 2.578 56.572 54.000 -0.010 0.000 0.656 202 D CB -2.501 38.291 40.800 -0.014 0.000 1.050 202 D HN 2.539 nan 8.370 nan 0.000 0.426 203 N N -2.793 115.891 118.700 -0.026 0.000 2.946 203 N HA -0.062 4.677 4.740 -0.002 0.000 0.228 203 N C 1.138 176.603 175.510 -0.074 0.000 0.873 203 N CA 2.716 55.738 53.050 -0.047 0.000 1.029 203 N CB -2.351 36.114 38.487 -0.035 0.000 1.047 203 N HN 2.516 nan 8.380 nan 0.000 0.612 204 S N -1.701 113.949 115.700 -0.083 0.000 2.687 204 S HA 0.688 5.157 4.470 -0.002 0.000 0.283 204 S C 0.082 174.595 174.600 -0.145 0.000 1.170 204 S CA 0.086 58.222 58.200 -0.108 0.000 1.008 204 S CB 1.998 65.137 63.200 -0.102 0.000 1.026 204 S HN 0.581 nan 8.310 nan 0.000 0.541 205 T N 2.144 116.611 114.554 -0.146 0.000 2.767 205 T HA 0.499 4.848 4.350 -0.002 0.000 0.284 205 T C -0.114 174.469 174.700 -0.195 0.000 0.973 205 T CA -0.536 61.464 62.100 -0.167 0.000 0.996 205 T CB 0.544 69.362 68.868 -0.084 0.000 0.927 205 T HN 0.494 nan 8.240 nan 0.000 0.456 206 R N 3.098 123.357 120.500 -0.400 0.000 2.532 206 R HA 0.513 4.852 4.340 -0.002 0.000 0.295 206 R C -0.154 176.008 176.300 -0.231 0.000 0.968 206 R CA -1.051 54.821 56.100 -0.381 0.000 0.916 206 R CB 0.847 30.717 30.300 -0.717 0.000 1.124 206 R HN 0.620 nan 8.270 nan 0.000 0.463 207 N N 0.355 119.000 118.700 -0.092 0.000 2.456 207 N HA 0.596 5.335 4.740 -0.002 0.000 0.288 207 N C -0.357 175.032 175.510 -0.202 0.000 1.059 207 N CA -0.155 52.772 53.050 -0.205 0.000 0.946 207 N CB 1.659 40.000 38.487 -0.243 0.000 1.150 207 N HN 0.706 nan 8.380 nan 0.000 0.479 208 I N 1.063 121.425 120.570 -0.346 0.000 2.465 208 I HA 0.664 4.833 4.170 -0.002 0.000 0.291 208 I C -1.080 174.743 176.117 -0.490 0.000 1.014 208 I CA -0.907 60.247 61.300 -0.244 0.000 1.093 208 I CB 0.467 38.434 38.000 -0.054 0.000 1.267 208 I HN 0.356 nan 8.210 nan 0.000 0.431 209 F N 7.168 127.095 119.950 -0.037 0.000 2.427 209 F HA 0.824 5.350 4.527 -0.002 0.000 0.348 209 F C 0.307 176.156 175.800 0.081 0.000 1.125 209 F CA -0.930 57.084 58.000 0.023 0.000 0.989 209 F CB 1.458 40.490 39.000 0.054 0.000 1.165 209 F HN 0.720 nan 8.300 nan 0.000 0.442 210 I N 1.118 121.799 120.570 0.185 0.000 3.174 210 I HA 0.853 5.022 4.170 -0.002 0.000 0.313 210 I C -1.732 174.466 176.117 0.136 0.000 1.155 210 I CA -1.381 59.959 61.300 0.067 0.000 0.977 210 I CB 2.917 40.739 38.000 -0.296 0.000 1.248 210 I HN 0.590 nan 8.210 nan 0.000 0.453 211 Y N -0.327 119.981 120.300 0.013 0.000 2.624 211 Y HA 0.607 5.156 4.550 -0.002 0.000 0.334 211 Y C -1.582 174.375 175.900 0.095 0.000 1.155 211 Y CA -1.036 57.050 58.100 -0.024 0.000 1.046 211 Y CB 0.960 39.203 38.460 -0.363 0.000 1.316 211 Y HN 0.771 nan 8.280 nan 0.000 0.457 212 H N 1.704 120.976 119.070 0.336 0.000 2.573 212 H HA 0.394 4.949 4.556 -0.001 0.000 0.351 212 H C -0.037 175.665 175.328 0.623 0.000 1.163 212 H CA -0.217 56.073 56.048 0.403 0.000 1.205 212 H CB 2.375 32.336 29.762 0.332 0.000 1.605 212 H HN 1.046 nan 8.280 nan 0.000 0.525 213 E N 1.692 122.262 120.200 0.618 0.000 2.072 213 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 213 E C -0.156 176.865 176.600 0.702 0.000 0.985 213 E CA 1.034 57.777 56.400 0.571 0.000 0.801 213 E CB 0.199 30.117 29.700 0.363 0.000 0.750 213 E HN 0.505 nan 8.360 nan 0.000 0.452 214 D N -0.812 120.053 120.400 0.774 0.000 2.280 214 D HA 0.130 4.769 4.640 -0.002 0.000 0.243 214 D C 1.028 177.399 176.300 0.119 0.000 1.129 214 D CA 0.001 54.245 54.000 0.408 0.000 0.848 214 D CB 1.360 42.317 40.800 0.263 0.000 1.107 214 D HN 0.045 nan 8.370 nan 0.000 0.471 215 G N 3.976 112.677 108.800 -0.165 0.000 2.421 215 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.216 215 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.216 215 G C 1.394 176.189 174.900 -0.175 0.000 1.171 215 G CA 0.760 45.537 45.100 -0.539 0.000 0.775 215 G HN 0.586 nan 8.290 nan 0.000 0.543 216 K N 0.256 120.614 120.400 -0.069 0.000 2.034 216 K HA -0.218 4.101 4.320 -0.002 0.000 0.214 216 K C 2.346 178.958 176.600 0.021 0.000 1.051 216 K CA 1.829 58.123 56.287 0.010 0.000 0.931 216 K CB -0.177 32.338 32.500 0.025 0.000 0.715 216 K HN 0.162 nan 8.250 nan 0.000 0.446 217 E N 0.739 120.888 120.200 -0.086 0.000 2.085 217 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 217 E C 2.009 178.646 176.600 0.062 0.000 0.994 217 E CA 0.967 57.266 56.400 -0.168 0.000 0.801 217 E CB -0.351 28.914 29.700 -0.724 0.000 0.743 217 E HN 0.370 nan 8.360 nan 0.000 0.453 218 I N 0.363 121.002 120.570 0.115 0.000 2.315 218 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 218 I C 2.134 178.518 176.117 0.444 0.000 1.117 218 I CA 0.722 62.238 61.300 0.359 0.000 1.404 218 I CB -0.172 38.050 38.000 0.370 0.000 1.071 218 I HN -0.146 nan 8.210 nan 0.000 0.419 219 V N 0.506 120.610 119.914 0.316 0.000 2.453 219 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 219 V C 2.087 178.397 176.094 0.360 0.000 1.048 219 V CA 1.763 64.284 62.300 0.368 0.000 1.049 219 V CB -0.825 31.120 31.823 0.204 0.000 0.672 219 V HN 0.330 nan 8.190 nan 0.000 0.457 220 D N -0.887 119.689 120.400 0.293 0.000 2.117 220 D HA -0.186 4.453 4.640 -0.002 0.000 0.197 220 D C 1.862 178.301 176.300 0.231 0.000 0.987 220 D CA 1.221 55.405 54.000 0.306 0.000 0.829 220 D CB -0.264 40.676 40.800 0.232 0.000 0.961 220 D HN 0.558 nan 8.370 nan 0.000 0.460 221 W N 0.413 121.814 121.300 0.168 0.000 2.333 221 W HA -0.216 4.444 4.660 -0.001 0.000 0.316 221 W C 2.216 178.793 176.519 0.096 0.000 1.215 221 W CA 0.650 58.056 57.345 0.101 0.000 1.278 221 W CB -0.653 28.836 29.460 0.047 0.000 1.154 221 W HN -0.071 nan 8.180 nan 0.000 0.486 222 F N 1.771 121.862 119.950 0.234 0.000 2.065 222 F HA -0.320 4.206 4.527 -0.002 0.000 0.298 222 F C 2.077 177.891 175.800 0.023 0.000 1.112 222 F CA 2.145 60.178 58.000 0.055 0.000 1.212 222 F CB -1.003 38.045 39.000 0.080 0.000 0.975 222 F HN -0.169 nan 8.300 nan 0.000 0.476 223 N N 0.348 118.949 118.700 -0.165 0.000 2.331 223 N HA -0.037 4.702 4.740 -0.002 0.000 0.180 223 N C 1.914 177.381 175.510 -0.072 0.000 1.019 223 N CA 1.025 53.894 53.050 -0.301 0.000 0.881 223 N CB -0.407 37.819 38.487 -0.434 0.000 0.972 223 N HN 0.425 nan 8.380 nan 0.000 0.435 224 A N 1.056 123.903 122.820 0.045 0.000 1.969 224 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 224 A C 2.324 179.871 177.584 -0.061 0.000 1.169 224 A CA 0.702 52.753 52.037 0.023 0.000 0.635 224 A CB -0.460 18.562 19.000 0.036 0.000 0.810 224 A HN 0.163 nan 8.150 nan 0.000 0.445 225 L N -1.105 120.095 121.223 -0.038 0.000 2.027 225 L HA -0.157 4.182 4.340 -0.002 0.000 0.206 225 L C 2.819 179.607 176.870 -0.138 0.000 1.074 225 L CA 1.389 56.198 54.840 -0.052 0.000 0.745 225 L CB -0.476 41.566 42.059 -0.028 0.000 0.898 225 L HN 0.314 nan 8.230 nan 0.000 0.433 226 R N 0.018 120.366 120.500 -0.253 0.000 2.105 226 R HA -0.166 4.173 4.340 -0.002 0.000 0.239 226 R C 2.403 178.584 176.300 -0.199 0.000 1.135 226 R CA 1.343 57.317 56.100 -0.211 0.000 0.967 226 R CB -0.567 29.566 30.300 -0.278 0.000 0.861 226 R HN 0.373 nan 8.270 nan 0.000 0.442 227 A N 1.121 123.654 122.820 -0.478 0.000 1.933 227 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 227 A C 2.321 179.672 177.584 -0.387 0.000 1.175 227 A CA 1.724 53.181 52.037 -0.966 0.000 0.628 227 A CB -0.494 17.712 19.000 -1.323 0.000 0.814 227 A HN 0.412 nan 8.150 nan 0.000 0.444 228 A N -0.556 122.184 122.820 -0.133 0.000 1.855 228 A HA -0.048 4.271 4.320 -0.002 0.000 0.213 228 A C 2.205 179.840 177.584 0.085 0.000 1.195 228 A CA 1.095 53.157 52.037 0.041 0.000 0.610 228 A CB -0.448 18.574 19.000 0.036 0.000 0.837 228 A HN 0.371 nan 8.150 nan 0.000 0.444 229 R N -1.118 119.414 120.500 0.054 0.000 2.112 229 R HA -0.209 4.130 4.340 -0.002 0.000 0.242 229 R C 1.922 178.342 176.300 0.199 0.000 1.137 229 R CA 1.820 57.997 56.100 0.127 0.000 0.944 229 R CB -1.402 28.943 30.300 0.074 0.000 0.857 229 R HN 0.595 nan 8.270 nan 0.000 0.435 230 F N 1.303 121.212 119.950 -0.069 0.000 2.065 230 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 230 F C 2.214 177.984 175.800 -0.050 0.000 1.112 230 F CA 1.929 59.870 58.000 -0.099 0.000 1.212 230 F CB -0.740 38.130 39.000 -0.217 0.000 0.975 230 F HN 0.193 nan 8.300 nan 0.000 0.476 231 H N -2.781 116.233 119.070 -0.093 0.000 2.389 231 H HA -0.165 4.390 4.556 -0.002 0.000 0.299 231 H C 1.979 177.257 175.328 -0.084 0.000 1.081 231 H CA 1.584 57.514 56.048 -0.196 0.000 1.345 231 H CB -0.527 29.195 29.762 -0.066 0.000 1.393 231 H HN 0.451 nan 8.280 nan 0.000 0.520 232 Y N 1.493 121.817 120.300 0.040 0.000 2.145 232 Y HA -0.219 4.330 4.550 -0.002 0.000 0.286 232 Y C 1.953 177.881 175.900 0.046 0.000 1.145 232 Y CA 1.353 59.472 58.100 0.033 0.000 1.148 232 Y CB -0.500 37.979 38.460 0.032 0.000 0.981 232 Y HN 0.079 nan 8.280 nan 0.000 0.507 233 L N 0.241 121.404 121.223 -0.100 0.000 2.201 233 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 233 L C 2.440 179.261 176.870 -0.081 0.000 1.105 233 L CA 1.238 56.021 54.840 -0.096 0.000 0.775 233 L CB -0.568 41.520 42.059 0.049 0.000 0.913 233 L HN 0.343 nan 8.230 nan 0.000 0.440 234 Q N -0.819 118.870 119.800 -0.185 0.000 2.224 234 Q HA -0.141 4.198 4.340 -0.002 0.000 0.203 234 Q C 2.202 178.133 176.000 -0.115 0.000 0.970 234 Q CA 1.081 56.783 55.803 -0.169 0.000 0.865 234 Q CB 0.135 28.707 28.738 -0.277 0.000 0.922 234 Q HN 0.398 nan 8.270 nan 0.000 0.445 235 V N -0.235 119.578 119.914 -0.168 0.000 2.575 235 V HA -0.018 4.101 4.120 -0.002 0.000 0.242 235 V C 2.005 177.965 176.094 -0.223 0.000 1.045 235 V CA 1.309 63.511 62.300 -0.163 0.000 1.065 235 V CB -0.249 31.491 31.823 -0.139 0.000 0.717 235 V HN 0.277 nan 8.190 nan 0.000 0.467 236 A N -0.643 121.947 122.820 -0.383 0.000 2.015 236 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 236 A C 0.993 178.237 177.584 -0.567 0.000 1.163 236 A CA 1.263 53.006 52.037 -0.490 0.000 0.646 236 A CB -0.374 18.198 19.000 -0.713 0.000 0.806 236 A HN 0.500 nan 8.150 nan 0.000 0.448 237 F N 0.014 119.851 119.950 -0.189 0.000 2.531 237 F HA 0.354 4.880 4.527 -0.002 0.000 0.333 237 F C -2.664 173.087 175.800 -0.083 0.000 1.292 237 F CA -2.909 55.030 58.000 -0.102 0.000 1.184 237 F CB 0.794 39.749 39.000 -0.074 0.000 1.426 237 F HN -0.050 nan 8.300 nan 0.000 0.559 238 P HA 0.287 nan 4.420 nan 0.000 0.272 238 P C 1.047 178.372 177.300 0.040 0.000 1.223 238 P CA 0.763 63.870 63.100 0.012 0.000 0.784 238 P CB 1.174 32.860 31.700 -0.022 0.000 0.923 239 G N 0.851 109.671 108.800 0.033 0.000 2.550 239 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.233 239 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.233 239 G C 0.578 175.509 174.900 0.053 0.000 1.170 239 G CA 0.198 45.322 45.100 0.040 0.000 0.693 239 G HN 0.876 nan 8.290 nan 0.000 0.512 240 A N 0.719 123.586 122.820 0.077 0.000 2.613 240 A HA 0.494 4.813 4.320 -0.002 0.000 0.230 240 A C 1.127 178.745 177.584 0.056 0.000 1.051 240 A CA 1.556 53.637 52.037 0.073 0.000 0.754 240 A CB -0.003 19.056 19.000 0.099 0.000 0.979 240 A HN 2.217 nan 8.150 nan 0.000 0.510 241 S N 0.440 116.171 115.700 0.051 0.000 2.730 241 S HA 0.421 4.890 4.470 -0.002 0.000 0.284 241 S C 0.147 174.806 174.600 0.099 0.000 1.153 241 S CA -0.235 58.003 58.200 0.064 0.000 0.995 241 S CB 1.091 64.320 63.200 0.048 0.000 1.058 241 S HN 0.587 nan 8.310 nan 0.000 0.552 242 D N 0.680 121.161 120.400 0.135 0.000 2.277 242 D HA 0.120 4.759 4.640 -0.002 0.000 0.208 242 D C 1.978 178.334 176.300 0.093 0.000 0.962 242 D CA 1.197 55.322 54.000 0.208 0.000 0.865 242 D CB -0.607 40.332 40.800 0.232 0.000 0.939 242 D HN 0.656 nan 8.370 nan 0.000 0.510 243 A N 0.816 123.666 122.820 0.049 0.000 1.969 243 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 243 A C 1.787 179.375 177.584 0.007 0.000 1.169 243 A CA 1.193 53.238 52.037 0.012 0.000 0.635 243 A CB -0.064 18.941 19.000 0.008 0.000 0.810 243 A HN 0.007 nan 8.150 nan 0.000 0.445 244 D N -0.249 120.160 120.400 0.016 0.000 2.213 244 D HA 0.017 4.656 4.640 -0.002 0.000 0.205 244 D C 1.943 178.225 176.300 -0.030 0.000 0.961 244 D CA 0.804 54.796 54.000 -0.013 0.000 0.853 244 D CB 0.004 40.791 40.800 -0.020 0.000 0.967 244 D HN 0.454 nan 8.370 nan 0.000 0.496 245 L N 0.247 121.481 121.223 0.019 0.000 2.168 245 L HA -0.030 4.309 4.340 -0.002 0.000 0.203 245 L C 2.552 179.457 176.870 0.057 0.000 1.078 245 L CA 0.258 55.121 54.840 0.039 0.000 0.780 245 L CB -0.432 41.725 42.059 0.162 0.000 0.939 245 L HN -0.151 nan 8.230 nan 0.000 0.451 246 V N 0.966 120.904 119.914 0.040 0.000 2.317 246 V HA -0.215 3.904 4.120 -0.002 0.000 0.251 246 V C -0.191 175.885 176.094 -0.030 0.000 1.065 246 V CA 2.254 64.532 62.300 -0.035 0.000 1.049 246 V CB -1.563 30.198 31.823 -0.103 0.000 0.651 246 V HN 0.367 nan 8.190 nan 0.000 0.450 247 P HA -0.059 nan 4.420 nan 0.000 0.223 247 P C 1.381 178.682 177.300 0.002 0.000 1.151 247 P CA 0.919 64.008 63.100 -0.019 0.000 0.787 247 P CB -0.054 31.631 31.700 -0.025 0.000 0.788 248 K N -1.105 119.295 120.400 0.001 0.000 2.444 248 K HA 0.197 4.517 4.320 -0.002 0.000 0.193 248 K C 1.899 178.525 176.600 0.044 0.000 1.024 248 K CA 0.174 56.468 56.287 0.012 0.000 1.077 248 K CB -1.094 31.387 32.500 -0.032 0.000 0.833 248 K HN 0.235 nan 8.250 nan 0.000 0.517 249 L N 0.728 121.977 121.223 0.044 0.000 1.988 249 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 249 L C 1.352 178.240 176.870 0.031 0.000 1.071 249 L CA 1.330 56.199 54.840 0.048 0.000 0.744 249 L CB -0.285 41.788 42.059 0.024 0.000 0.893 249 L HN 0.401 nan 8.230 nan 0.000 0.433 250 S N -1.042 114.678 115.700 0.034 0.000 2.579 250 S HA 0.642 5.111 4.470 -0.002 0.000 0.272 250 S C -0.757 173.886 174.600 0.072 0.000 1.141 250 S CA -0.958 57.268 58.200 0.044 0.000 0.843 250 S CB 2.654 65.865 63.200 0.018 0.000 1.122 250 S HN 0.160 nan 8.310 nan 0.000 0.468 251 R N 1.332 121.858 120.500 0.043 0.000 2.538 251 R HA 0.500 4.839 4.340 -0.002 0.000 0.292 251 R C -1.150 175.091 176.300 -0.098 0.000 1.008 251 R CA -0.822 55.294 56.100 0.025 0.000 0.896 251 R CB 1.488 31.824 30.300 0.060 0.000 1.187 251 R HN 0.637 nan 8.270 nan 0.000 0.440 252 N N 1.492 120.140 118.700 -0.087 0.000 2.483 252 N HA 0.173 4.912 4.740 -0.002 0.000 0.269 252 N C -0.675 174.749 175.510 -0.142 0.000 1.209 252 N CA -0.041 52.873 53.050 -0.227 0.000 0.969 252 N CB 0.546 38.980 38.487 -0.090 0.000 1.173 252 N HN 0.370 nan 8.380 nan 0.000 0.475 253 Y N 0.519 120.841 120.300 0.037 0.000 2.309 253 Y HA 0.076 4.625 4.550 -0.001 0.000 0.327 253 Y C 1.328 177.216 175.900 -0.020 0.000 1.172 253 Y CA -1.069 57.046 58.100 0.025 0.000 1.280 253 Y CB 0.758 39.246 38.460 0.047 0.000 1.234 253 Y HN 0.274 nan 8.280 nan 0.000 0.512 254 L N 1.727 123.030 121.223 0.134 0.000 2.109 254 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 254 L C 0.385 177.179 176.870 -0.127 0.000 1.086 254 L CA 1.321 56.156 54.840 -0.008 0.000 0.760 254 L CB -0.551 41.493 42.059 -0.026 0.000 0.910 254 L HN 0.590 nan 8.230 nan 0.000 0.437 255 K N -1.006 119.288 120.400 -0.176 0.000 2.598 255 K HA 0.377 4.696 4.320 -0.002 0.000 0.271 255 K C -1.374 174.992 176.600 -0.389 0.000 0.947 255 K CA -0.488 55.542 56.287 -0.428 0.000 0.854 255 K CB 1.393 33.349 32.500 -0.907 0.000 1.401 255 K HN -0.020 nan 8.250 nan 0.000 0.415 256 E N 0.689 120.662 120.200 -0.379 0.000 2.423 256 E HA 0.788 5.138 4.350 -0.002 0.000 0.269 256 E C -0.747 175.488 176.600 -0.609 0.000 0.948 256 E CA -1.324 54.855 56.400 -0.369 0.000 0.802 256 E CB 2.143 31.774 29.700 -0.115 0.000 1.339 256 E HN 0.860 nan 8.360 nan 0.000 0.445 257 G N -0.130 107.935 108.800 -1.225 0.000 2.326 257 G HA2 0.014 3.973 3.960 -0.002 0.000 0.413 257 G HA3 0.014 3.973 3.960 -0.002 0.000 0.413 257 G C -1.849 172.806 174.900 -0.407 0.000 1.444 257 G CA -1.122 43.450 45.100 -0.880 0.000 1.002 257 G HN 0.340 nan 8.290 nan 0.000 0.649 258 Y N 0.111 120.507 120.300 0.161 0.000 2.359 258 Y HA 0.676 5.226 4.550 -0.001 0.000 0.330 258 Y C 1.356 177.502 175.900 0.410 0.000 1.143 258 Y CA 0.224 58.569 58.100 0.408 0.000 1.318 258 Y CB 1.128 39.913 38.460 0.542 0.000 1.234 258 Y HN 0.512 nan 8.280 nan 0.000 0.522 259 M N 1.695 121.577 119.600 0.470 0.000 2.664 259 M HA 0.320 4.799 4.480 -0.002 0.000 0.279 259 M C -1.326 175.039 176.300 0.110 0.000 1.275 259 M CA -0.838 54.556 55.300 0.156 0.000 0.829 259 M CB 2.792 35.036 32.600 -0.592 0.000 1.727 259 M HN 0.520 nan 8.290 nan 0.000 0.459 260 E N 1.904 122.090 120.200 -0.023 0.000 2.151 260 E HA 0.352 4.701 4.350 -0.002 0.000 0.275 260 E C -1.202 175.560 176.600 0.271 0.000 0.936 260 E CA -0.540 55.864 56.400 0.006 0.000 0.777 260 E CB 1.912 31.480 29.700 -0.219 0.000 1.108 260 E HN 0.418 nan 8.360 nan 0.000 0.401 261 K N 0.935 121.479 120.400 0.240 0.000 2.280 261 K HA 0.687 5.006 4.320 -0.002 0.000 0.234 261 K C -0.587 175.853 176.600 -0.267 0.000 1.028 261 K CA -0.710 55.653 56.287 0.127 0.000 0.882 261 K CB 2.177 34.808 32.500 0.219 0.000 1.194 261 K HN 0.347 nan 8.250 nan 0.000 0.458 262 T N -0.830 113.441 114.554 -0.471 0.000 2.894 262 T HA 0.494 4.843 4.350 -0.002 0.000 0.309 262 T C -0.055 174.435 174.700 -0.351 0.000 1.208 262 T CA -0.374 61.367 62.100 -0.598 0.000 1.016 262 T CB 1.209 69.365 68.868 -1.185 0.000 1.192 262 T HN 0.828 nan 8.240 nan 0.000 0.491 263 G N 2.508 111.158 108.800 -0.251 0.000 2.583 263 G HA2 0.558 4.517 3.960 -0.002 0.000 0.275 263 G HA3 0.558 4.517 3.960 -0.002 0.000 0.275 263 G C -2.119 172.662 174.900 -0.198 0.000 1.342 263 G CA -0.760 44.244 45.100 -0.160 0.000 1.030 263 G HN 0.750 nan 8.290 nan 0.000 0.520 271 R N 2.078 122.622 120.500 0.073 0.000 2.750 271 R HA 0.490 4.830 4.340 -0.002 0.000 0.281 271 R C -0.902 175.417 176.300 0.032 0.000 0.972 271 R CA -1.304 54.819 56.100 0.038 0.000 0.912 271 R CB 3.050 33.371 30.300 0.035 0.000 1.187 271 R HN 0.534 nan 8.270 nan 0.000 0.464 272 K N 2.688 123.088 120.400 0.001 0.000 2.205 272 K HA 0.277 4.596 4.320 -0.002 0.000 0.279 272 K C -0.643 176.084 176.600 0.212 0.000 1.027 272 K CA -0.317 55.975 56.287 0.009 0.000 0.932 272 K CB 0.769 33.220 32.500 -0.083 0.000 1.032 272 K HN 0.390 nan 8.250 nan 0.000 0.466 273 R N 3.383 124.118 120.500 0.392 0.000 2.668 273 R HA 0.191 4.530 4.340 -0.002 0.000 0.272 273 R C -1.377 175.301 176.300 0.629 0.000 1.019 273 R CA -0.707 55.661 56.100 0.446 0.000 0.894 273 R CB 1.059 31.468 30.300 0.182 0.000 1.228 273 R HN 0.811 nan 8.270 nan 0.000 0.460 274 W N 4.306 125.770 121.300 0.272 0.000 2.322 274 W HA 0.397 5.056 4.660 -0.002 0.000 0.307 274 W C -1.497 175.089 176.519 0.113 0.000 1.220 274 W CA -0.328 57.052 57.345 0.058 0.000 1.210 274 W CB 0.491 29.829 29.460 -0.204 0.000 1.223 274 W HN 0.387 nan 8.180 nan 0.000 0.511 275 F N 3.092 122.806 119.950 -0.394 0.000 2.508 275 F HA 0.373 4.899 4.527 -0.002 0.000 0.325 275 F C 0.282 175.984 175.800 -0.163 0.000 1.090 275 F CA -0.466 57.431 58.000 -0.172 0.000 0.945 275 F CB 2.234 41.019 39.000 -0.360 0.000 1.156 275 F HN -0.051 nan 8.300 nan 0.000 0.463 276 T N 3.755 118.421 114.554 0.187 0.000 2.840 276 T HA 0.315 4.664 4.350 -0.002 0.000 0.287 276 T C -0.677 174.060 174.700 0.061 0.000 0.991 276 T CA -0.468 61.664 62.100 0.054 0.000 0.964 276 T CB 1.137 69.950 68.868 -0.093 0.000 0.954 276 T HN 0.429 nan 8.240 nan 0.000 0.438 277 M N 4.268 123.926 119.600 0.098 0.000 2.151 277 M HA 0.321 4.800 4.480 -0.002 0.000 0.349 277 M C -0.696 175.656 176.300 0.087 0.000 1.284 277 M CA -0.847 54.531 55.300 0.130 0.000 1.173 277 M CB -0.114 32.581 32.600 0.158 0.000 1.469 277 M HN 0.325 nan 8.290 nan 0.000 0.439 278 D N 3.992 124.435 120.400 0.073 0.000 2.473 278 D HA 0.254 4.893 4.640 -0.002 0.000 0.226 278 D C 0.363 176.747 176.300 0.139 0.000 1.089 278 D CA 0.451 54.567 54.000 0.194 0.000 0.883 278 D CB 0.365 41.270 40.800 0.175 0.000 1.029 278 D HN 0.827 nan 8.370 nan 0.000 0.517 279 D N 3.129 123.606 120.400 0.127 0.000 4.508 279 D HA -0.310 4.330 4.640 -0.002 0.000 0.178 279 D C 0.526 176.826 176.300 -0.001 0.000 0.644 279 D CA 1.906 55.943 54.000 0.061 0.000 1.244 279 D CB -0.427 40.413 40.800 0.067 0.000 0.727 279 D HN 0.519 nan 8.370 nan 0.000 0.495 280 R N -1.029 119.442 120.500 -0.048 0.000 2.437 280 R HA 0.314 4.653 4.340 -0.002 0.000 0.257 280 R C 0.002 176.178 176.300 -0.206 0.000 0.927 280 R CA -0.133 55.835 56.100 -0.221 0.000 1.078 280 R CB 0.891 30.962 30.300 -0.382 0.000 1.161 280 R HN -0.067 nan 8.270 nan 0.000 0.529 281 R N 1.365 121.844 120.500 -0.035 0.000 2.198 281 R HA 0.237 4.576 4.340 -0.002 0.000 0.339 281 R C -0.730 175.581 176.300 0.019 0.000 1.020 281 R CA -0.644 55.459 56.100 0.005 0.000 0.864 281 R CB 0.610 30.936 30.300 0.044 0.000 1.105 281 R HN 0.044 nan 8.270 nan 0.000 0.463 282 L N 4.055 125.290 121.223 0.021 0.000 2.261 282 L HA 0.520 4.859 4.340 -0.002 0.000 0.289 282 L C -0.137 176.769 176.870 0.060 0.000 1.059 282 L CA 0.435 55.330 54.840 0.092 0.000 0.816 282 L CB 0.637 42.769 42.059 0.121 0.000 1.191 282 L HN 0.639 nan 8.230 nan 0.000 0.431 283 M N 5.699 125.311 119.600 0.019 0.000 2.578 283 M HA 0.483 4.962 4.480 -0.002 0.000 0.321 283 M C -1.283 174.833 176.300 -0.307 0.000 1.182 283 M CA -0.741 54.455 55.300 -0.173 0.000 0.965 283 M CB 2.028 34.521 32.600 -0.179 0.000 1.694 283 M HN 0.609 nan 8.290 nan 0.000 0.461 284 Y N -0.556 119.240 120.300 -0.840 0.000 2.553 284 Y HA 0.868 5.417 4.550 -0.002 0.000 0.347 284 Y C -1.920 173.367 175.900 -1.021 0.000 1.019 284 Y CA -1.455 56.043 58.100 -1.003 0.000 1.032 284 Y CB 1.294 38.968 38.460 -1.310 0.000 1.284 284 Y HN 0.511 nan 8.280 nan 0.000 0.466 285 F N 0.935 120.859 119.950 -0.045 0.000 2.613 285 F HA 0.500 5.026 4.527 -0.002 0.000 0.310 285 F C 0.902 176.782 175.800 0.133 0.000 1.085 285 F CA -1.317 56.707 58.000 0.039 0.000 0.945 285 F CB 2.219 41.276 39.000 0.094 0.000 1.298 285 F HN 0.458 nan 8.300 nan 0.000 0.455 286 K N 0.156 120.736 120.400 0.299 0.000 2.063 286 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 286 K C -0.351 176.443 176.600 0.323 0.000 1.048 286 K CA 1.741 58.184 56.287 0.260 0.000 0.928 286 K CB -0.042 32.559 32.500 0.169 0.000 0.713 286 K HN 0.749 nan 8.250 nan 0.000 0.442 287 D N -2.763 117.790 120.400 0.254 0.000 2.753 287 D HA 0.146 4.785 4.640 -0.002 0.000 0.224 287 D C -2.346 173.829 176.300 -0.209 0.000 1.213 287 D CA -1.656 52.401 54.000 0.095 0.000 0.833 287 D CB 2.094 42.918 40.800 0.039 0.000 1.607 287 D HN -0.310 nan 8.370 nan 0.000 0.463 288 P HA 0.006 nan 4.420 nan 0.000 0.220 288 P C 0.756 177.618 177.300 -0.731 0.000 1.148 288 P CA 0.924 63.310 63.100 -1.189 0.000 0.803 288 P CB 0.235 30.888 31.700 -1.744 0.000 0.782 289 L N -1.701 119.158 121.223 -0.607 0.000 2.700 289 L HA 0.179 4.518 4.340 -0.002 0.000 0.234 289 L C 0.223 176.841 176.870 -0.420 0.000 1.156 289 L CA -0.390 53.957 54.840 -0.822 0.000 0.946 289 L CB -0.426 41.118 42.059 -0.859 0.000 1.216 289 L HN -0.135 nan 8.230 nan 0.000 0.493 290 D N 0.710 120.982 120.400 -0.213 0.000 2.443 290 D HA -0.016 4.623 4.640 -0.002 0.000 0.234 290 D C 1.088 177.464 176.300 0.126 0.000 1.172 290 D CA 0.591 54.584 54.000 -0.011 0.000 0.878 290 D CB 1.298 42.167 40.800 0.115 0.000 1.204 290 D HN 0.116 nan 8.370 nan 0.000 0.453 291 A N 1.276 124.178 122.820 0.137 0.000 1.897 291 A HA 0.017 4.336 4.320 -0.002 0.000 0.215 291 A C 0.654 178.320 177.584 0.137 0.000 1.181 291 A CA 0.738 52.863 52.037 0.147 0.000 0.620 291 A CB 0.239 19.297 19.000 0.097 0.000 0.821 291 A HN 0.344 nan 8.150 nan 0.000 0.443 292 F N -1.844 118.208 119.950 0.170 0.000 2.551 292 F HA 0.715 5.241 4.527 -0.002 0.000 0.316 292 F C 0.369 176.283 175.800 0.191 0.000 1.089 292 F CA -1.737 56.342 58.000 0.132 0.000 0.915 292 F CB 1.104 40.118 39.000 0.024 0.000 1.186 292 F HN 0.466 nan 8.300 nan 0.000 0.456 293 A N 1.989 124.799 122.820 -0.017 0.000 2.454 293 A HA 0.409 4.728 4.320 -0.002 0.000 0.260 293 A C 1.333 178.608 177.584 -0.515 0.000 1.106 293 A CA -0.309 51.362 52.037 -0.610 0.000 0.780 293 A CB 0.195 18.759 19.000 -0.726 0.000 1.044 293 A HN 1.017 nan 8.150 nan 0.000 0.498 294 R N 1.824 121.956 120.500 -0.614 0.000 2.092 294 R HA 0.035 4.374 4.340 -0.002 0.000 0.231 294 R C 1.068 176.950 176.300 -0.696 0.000 1.119 294 R CA 1.323 57.136 56.100 -0.478 0.000 0.970 294 R CB 0.102 30.233 30.300 -0.280 0.000 0.864 294 R HN 0.850 nan 8.270 nan 0.000 0.440 295 G N -0.678 107.280 108.800 -1.404 0.000 2.663 295 G HA2 0.374 4.333 3.960 -0.002 0.000 0.299 295 G HA3 0.374 4.333 3.960 -0.002 0.000 0.299 295 G C -1.833 172.488 174.900 -0.965 0.000 1.372 295 G CA -0.563 43.881 45.100 -1.092 0.000 0.781 295 G HN 0.082 nan 8.290 nan 0.000 0.491 296 E N -1.449 118.564 120.200 -0.313 0.000 2.375 296 E HA 0.557 4.906 4.350 -0.002 0.000 0.280 296 E C -2.068 174.544 176.600 0.020 0.000 0.972 296 E CA -0.739 55.590 56.400 -0.118 0.000 0.782 296 E CB 2.595 32.207 29.700 -0.147 0.000 1.229 296 E HN 0.433 nan 8.360 nan 0.000 0.439 297 V N 4.363 124.273 119.914 -0.005 0.000 2.482 297 V HA 0.337 4.456 4.120 -0.002 0.000 0.295 297 V C -0.579 175.486 176.094 -0.048 0.000 1.026 297 V CA -0.752 61.471 62.300 -0.127 0.000 0.856 297 V CB 1.112 32.684 31.823 -0.419 0.000 1.001 297 V HN 0.695 nan 8.190 nan 0.000 0.424 298 F N 6.517 126.418 119.950 -0.082 0.000 2.471 298 F HA 0.614 5.140 4.527 -0.002 0.000 0.353 298 F C -0.033 175.675 175.800 -0.152 0.000 1.113 298 F CA -0.098 57.853 58.000 -0.082 0.000 1.262 298 F CB 0.596 39.574 39.000 -0.035 0.000 1.146 298 F HN 0.372 nan 8.300 nan 0.000 0.578 299 I N 6.193 125.980 120.570 -1.305 0.000 2.493 299 I HA 0.337 4.506 4.170 -0.002 0.000 0.279 299 I C 0.390 175.628 176.117 -1.465 0.000 1.045 299 I CA -0.538 60.127 61.300 -1.058 0.000 1.106 299 I CB 1.045 38.771 38.000 -0.456 0.000 1.216 299 I HN 0.770 nan 8.210 nan 0.000 0.459 300 G N 3.462 111.172 108.800 -1.817 0.000 2.509 300 G HA2 0.459 4.419 3.960 -0.002 0.000 0.269 300 G HA3 0.459 4.419 3.960 -0.002 0.000 0.269 300 G C 0.008 174.757 174.900 -0.251 0.000 1.416 300 G CA -0.357 44.242 45.100 -0.834 0.000 1.052 300 G HN 0.586 nan 8.290 nan 0.000 0.542 301 S N -1.830 113.925 115.700 0.091 0.000 2.632 301 S HA 0.485 4.954 4.470 -0.002 0.000 0.271 301 S C 1.678 176.439 174.600 0.269 0.000 1.260 301 S CA 0.592 58.884 58.200 0.154 0.000 1.010 301 S CB 1.385 64.677 63.200 0.153 0.000 0.965 301 S HN 1.089 nan 8.310 nan 0.000 0.534 302 K N 1.594 122.109 120.400 0.190 0.000 2.059 302 K HA -0.208 4.111 4.320 -0.002 0.000 0.212 302 K C 1.725 178.428 176.600 0.171 0.000 1.050 302 K CA 2.489 58.879 56.287 0.172 0.000 0.927 302 K CB -1.870 30.701 32.500 0.119 0.000 0.714 302 K HN 0.886 nan 8.250 nan 0.000 0.447 303 E N 0.382 120.682 120.200 0.167 0.000 2.331 303 E HA -0.046 4.303 4.350 -0.002 0.000 0.199 303 E C 1.659 178.369 176.600 0.182 0.000 1.008 303 E CA 1.362 57.854 56.400 0.154 0.000 0.843 303 E CB 0.121 29.913 29.700 0.153 0.000 0.761 303 E HN 0.560 nan 8.360 nan 0.000 0.507 304 S N -1.541 114.322 115.700 0.272 0.000 2.554 304 S HA 0.345 4.814 4.470 -0.002 0.000 0.226 304 S C 1.167 175.862 174.600 0.158 0.000 0.980 304 S CA 0.240 58.621 58.200 0.301 0.000 0.939 304 S CB 1.221 64.752 63.200 0.552 0.000 0.832 304 S HN 0.429 nan 8.310 nan 0.000 0.486 305 G N 0.686 109.534 108.800 0.081 0.000 2.211 305 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.201 305 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.201 305 G C -0.223 174.553 174.900 -0.206 0.000 0.997 305 G CA -0.684 44.350 45.100 -0.111 0.000 0.652 305 G HN 0.461 nan 8.290 nan 0.000 0.500 306 Y N 2.037 122.397 120.300 0.099 0.000 2.319 306 Y HA 0.546 5.095 4.550 -0.002 0.000 0.328 306 Y C 1.035 176.969 175.900 0.057 0.000 1.133 306 Y CA 0.650 58.797 58.100 0.078 0.000 1.265 306 Y CB 1.621 40.125 38.460 0.073 0.000 1.218 306 Y HN 0.388 nan 8.280 nan 0.000 0.508 307 T N -1.055 113.593 114.554 0.156 0.000 2.942 307 T HA 0.634 4.983 4.350 -0.002 0.000 0.327 307 T C -1.381 173.369 174.700 0.082 0.000 1.360 307 T CA -1.014 61.151 62.100 0.110 0.000 1.055 307 T CB 0.600 69.513 68.868 0.075 0.000 1.261 307 T HN 0.311 nan 8.240 nan 0.000 0.485 308 V N 2.749 122.715 119.914 0.087 0.000 2.612 308 V HA 0.710 4.829 4.120 -0.002 0.000 0.301 308 V C -0.223 175.915 176.094 0.072 0.000 1.046 308 V CA -0.846 61.495 62.300 0.068 0.000 0.946 308 V CB 1.302 33.196 31.823 0.118 0.000 1.003 308 V HN 0.851 nan 8.190 nan 0.000 0.459 309 L N 2.966 124.217 121.223 0.046 0.000 2.409 309 L HA 0.570 4.909 4.340 -0.002 0.000 0.262 309 L C -0.534 176.367 176.870 0.051 0.000 0.992 309 L CA -0.752 54.137 54.840 0.083 0.000 0.817 309 L CB 2.443 44.545 42.059 0.070 0.000 1.350 309 L HN 0.643 nan 8.230 nan 0.000 0.411 310 H N 0.946 120.066 119.070 0.084 0.000 2.511 310 H HA 0.449 5.004 4.556 -0.002 0.000 0.346 310 H C 0.482 175.856 175.328 0.077 0.000 1.128 310 H CA 0.719 56.824 56.048 0.095 0.000 1.342 310 H CB 1.769 31.586 29.762 0.092 0.000 1.470 310 H HN 0.840 nan 8.280 nan 0.000 0.546 311 G N -0.454 108.464 108.800 0.197 0.000 2.741 311 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.222 311 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.222 311 G C -0.860 174.082 174.900 0.070 0.000 1.364 311 G CA -0.250 44.928 45.100 0.130 0.000 0.866 311 G HN 0.698 nan 8.290 nan 0.000 0.555 312 F N -0.058 119.917 119.950 0.042 0.000 2.538 312 F HA 0.899 5.425 4.527 -0.002 0.000 0.325 312 F C -1.399 174.405 175.800 0.008 0.000 1.066 312 F CA -1.397 56.604 58.000 0.002 0.000 0.946 312 F CB 0.533 39.505 39.000 -0.046 0.000 1.199 312 F HN 0.725 nan 8.300 nan 0.000 0.473 313 P HA 0.272 nan 4.420 nan 0.000 0.269 313 P C -2.062 175.239 177.300 0.003 0.000 1.217 313 P CA -0.774 62.321 63.100 -0.009 0.000 0.783 313 P CB 0.563 32.243 31.700 -0.032 0.000 0.898 314 P HA -0.074 nan 4.420 nan 0.000 0.217 314 P C 1.172 178.478 177.300 0.011 0.000 1.151 314 P CA 1.640 64.747 63.100 0.011 0.000 0.828 314 P CB -0.466 31.237 31.700 0.006 0.000 0.788 315 S N -0.863 114.837 115.700 -0.000 0.000 2.805 315 S HA 0.013 4.482 4.470 -0.002 0.000 0.230 315 S C 0.778 175.383 174.600 0.010 0.000 0.968 315 S CA 0.614 58.813 58.200 -0.001 0.000 0.976 315 S CB -1.349 61.841 63.200 -0.017 0.000 0.787 315 S HN 0.051 nan 8.310 nan 0.000 0.533 316 T N 2.751 117.322 114.554 0.028 0.000 2.794 316 T HA 0.573 4.922 4.350 -0.002 0.000 0.304 316 T C 0.349 175.112 174.700 0.104 0.000 0.973 316 T CA -0.004 62.130 62.100 0.057 0.000 0.972 316 T CB 0.769 69.665 68.868 0.046 0.000 0.952 316 T HN 0.691 nan 8.240 nan 0.000 0.509 317 Q N 1.383 121.248 119.800 0.109 0.000 2.193 317 Q HA 0.816 5.155 4.340 -0.002 0.000 0.246 317 Q C 0.493 176.619 176.000 0.211 0.000 0.959 317 Q CA -0.444 55.433 55.803 0.123 0.000 0.904 317 Q CB 1.035 29.816 28.738 0.072 0.000 1.238 317 Q HN 1.452 nan 8.270 nan 0.000 0.469 318 G N -1.906 107.003 108.800 0.181 0.000 2.617 318 G HA2 0.482 4.441 3.960 -0.002 0.000 0.686 318 G HA3 0.482 4.441 3.960 -0.002 0.000 0.686 318 G C -0.242 174.758 174.900 0.167 0.000 1.214 318 G CA 0.264 45.493 45.100 0.216 0.000 0.796 318 G HN 2.291 nan 8.290 nan 0.000 0.654 319 H N 0.401 119.519 119.070 0.079 0.000 2.690 319 H HA 0.802 5.357 4.556 -0.002 0.000 0.314 319 H C 0.662 175.947 175.328 -0.072 0.000 1.069 319 H CA 1.304 57.325 56.048 -0.045 0.000 1.436 319 H CB 0.783 30.532 29.762 -0.022 0.000 1.462 319 H HN 1.890 nan 8.280 nan 0.000 0.511 320 H N -1.013 117.922 119.070 -0.225 0.000 2.933 320 H HA 0.491 5.046 4.556 -0.002 0.000 0.310 320 H C -1.280 173.971 175.328 -0.129 0.000 1.351 320 H CA -1.447 54.343 56.048 -0.430 0.000 1.137 320 H CB 0.298 29.340 29.762 -1.200 0.000 1.853 320 H HN 0.612 nan 8.280 nan 0.000 0.539 321 W N 1.262 122.530 121.300 -0.054 0.000 2.170 321 W HA 0.241 4.900 4.660 -0.002 0.000 0.336 321 W C -1.687 174.842 176.519 0.016 0.000 1.283 321 W CA -2.106 55.231 57.345 -0.013 0.000 1.224 321 W CB -0.176 29.321 29.460 0.062 0.000 1.132 321 W HN 0.582 nan 8.180 nan 0.000 0.571 322 P HA -0.185 nan 4.420 nan 0.000 0.216 322 P C -0.299 176.896 177.300 -0.174 0.000 1.157 322 P CA 1.995 64.988 63.100 -0.178 0.000 0.880 322 P CB 0.074 31.495 31.700 -0.464 0.000 0.791 323 H N -1.114 118.060 119.070 0.173 0.000 2.597 323 H HA 0.537 5.092 4.556 -0.001 0.000 0.303 323 H C 0.813 176.233 175.328 0.153 0.000 1.057 323 H CA -0.575 55.564 56.048 0.152 0.000 1.261 323 H CB 0.495 30.335 29.762 0.132 0.000 1.397 323 H HN -0.011 nan 8.280 nan 0.000 0.461 324 G N 2.840 111.762 108.800 0.204 0.000 2.400 324 G HA2 0.534 4.494 3.960 -0.002 0.000 0.301 324 G HA3 0.534 4.494 3.960 -0.002 0.000 0.301 324 G C -0.536 174.441 174.900 0.127 0.000 1.154 324 G CA -0.557 44.617 45.100 0.124 0.000 0.852 324 G HN 0.598 nan 8.290 nan 0.000 0.511 325 I N 0.382 121.019 120.570 0.111 0.000 2.545 325 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 325 I C -0.287 175.858 176.117 0.048 0.000 1.040 325 I CA -0.647 60.708 61.300 0.093 0.000 1.068 325 I CB 2.751 40.866 38.000 0.191 0.000 1.251 325 I HN 0.252 nan 8.210 nan 0.000 0.424 326 T N 6.327 120.885 114.554 0.008 0.000 2.792 326 T HA 0.611 4.960 4.350 -0.002 0.000 0.280 326 T C -0.256 174.422 174.700 -0.037 0.000 0.990 326 T CA -0.324 61.749 62.100 -0.045 0.000 0.960 326 T CB 1.064 69.909 68.868 -0.038 0.000 0.939 326 T HN 0.273 nan 8.240 nan 0.000 0.439 327 I N 3.222 123.763 120.570 -0.049 0.000 2.354 327 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 327 I C -0.394 175.765 176.117 0.070 0.000 0.989 327 I CA -0.988 60.309 61.300 -0.005 0.000 1.188 327 I CB 1.638 39.607 38.000 -0.051 0.000 1.342 327 I HN 0.224 nan 8.210 nan 0.000 0.457 328 V N 5.355 125.300 119.914 0.053 0.000 2.328 328 V HA 0.334 4.453 4.120 -0.002 0.000 0.278 328 V C 0.466 176.569 176.094 0.014 0.000 1.021 328 V CA -0.414 61.895 62.300 0.015 0.000 0.838 328 V CB 1.326 33.140 31.823 -0.015 0.000 0.999 328 V HN 0.885 nan 8.190 nan 0.000 0.447 329 T N 2.648 117.210 114.554 0.013 0.000 2.948 329 T HA 0.494 4.843 4.350 -0.002 0.000 0.285 329 T C -1.948 172.624 174.700 -0.213 0.000 1.019 329 T CA -2.188 59.827 62.100 -0.140 0.000 1.013 329 T CB 2.028 71.028 68.868 0.221 0.000 1.117 329 T HN 0.318 nan 8.240 nan 0.000 0.533 330 P HA 0.002 nan 4.420 nan 0.000 0.223 330 P C 0.568 177.817 177.300 -0.085 0.000 1.144 330 P CA 0.883 63.873 63.100 -0.184 0.000 0.783 330 P CB 0.098 31.694 31.700 -0.173 0.000 0.771 331 D N -1.356 119.023 120.400 -0.036 0.000 2.324 331 D HA 0.093 4.732 4.640 -0.002 0.000 0.212 331 D C 1.124 177.377 176.300 -0.078 0.000 0.984 331 D CA 0.691 54.681 54.000 -0.017 0.000 0.885 331 D CB 0.458 41.293 40.800 0.059 0.000 0.996 331 D HN 0.340 nan 8.370 nan 0.000 0.505 332 R N -1.271 119.155 120.500 -0.123 0.000 2.832 332 R HA 0.390 4.729 4.340 -0.002 0.000 0.283 332 R C -1.474 174.626 176.300 -0.333 0.000 0.998 332 R CA -0.873 55.072 56.100 -0.259 0.000 0.843 332 R CB 1.100 31.167 30.300 -0.390 0.000 1.332 332 R HN -0.317 nan 8.270 nan 0.000 0.490 333 K N 0.383 120.530 120.400 -0.422 0.000 2.123 333 K HA 0.515 4.834 4.320 -0.002 0.000 0.259 333 K C -1.285 174.909 176.600 -0.676 0.000 0.960 333 K CA -0.579 55.484 56.287 -0.373 0.000 0.872 333 K CB 1.166 33.523 32.500 -0.239 0.000 1.079 333 K HN 0.270 nan 8.250 nan 0.000 0.440 334 F N 1.362 121.150 119.950 -0.271 0.000 2.477 334 F HA 0.403 4.929 4.527 -0.001 0.000 0.335 334 F C 0.169 175.507 175.800 -0.770 0.000 1.130 334 F CA -0.945 56.741 58.000 -0.523 0.000 0.948 334 F CB 1.299 40.013 39.000 -0.476 0.000 1.154 334 F HN 0.208 nan 8.300 nan 0.000 0.439 335 L N 3.823 124.660 121.223 -0.643 0.000 2.282 335 L HA 0.817 5.156 4.340 -0.002 0.000 0.288 335 L C -1.371 175.089 176.870 -0.684 0.000 1.033 335 L CA -0.841 53.702 54.840 -0.496 0.000 0.807 335 L CB 0.311 42.227 42.059 -0.239 0.000 1.209 335 L HN 0.638 nan 8.230 nan 0.000 0.423 336 F N 2.633 122.564 119.950 -0.031 0.000 2.507 336 F HA 0.757 5.283 4.527 -0.002 0.000 0.325 336 F C 0.556 176.354 175.800 -0.003 0.000 1.116 336 F CA -0.989 56.965 58.000 -0.076 0.000 0.930 336 F CB 2.154 40.966 39.000 -0.313 0.000 1.146 336 F HN 0.773 nan 8.300 nan 0.000 0.447 337 A N 2.552 125.520 122.820 0.246 0.000 2.260 337 A HA 0.660 4.979 4.320 -0.002 0.000 0.314 337 A C -0.786 177.018 177.584 0.367 0.000 1.257 337 A CA -0.509 51.651 52.037 0.206 0.000 0.871 337 A CB 0.078 19.099 19.000 0.037 0.000 1.166 337 A HN 0.892 nan 8.150 nan 0.000 0.522 338 C N 1.469 121.015 119.300 0.411 0.000 2.365 338 C HA 0.396 4.855 4.460 -0.002 0.000 0.349 338 C C 1.871 177.129 174.990 0.448 0.000 1.191 338 C CA -0.299 59.011 59.018 0.487 0.000 2.114 338 C CB 1.025 28.942 27.740 0.296 0.000 2.367 338 C HN 1.111 nan 8.230 nan 0.000 0.530 339 E N 0.656 120.873 120.200 0.029 0.000 2.110 339 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 339 E C 0.794 177.324 176.600 -0.117 0.000 0.988 339 E CA 1.466 57.488 56.400 -0.630 0.000 0.804 339 E CB 0.275 29.322 29.700 -1.089 0.000 0.745 339 E HN 0.878 nan 8.360 nan 0.000 0.458 340 T N -4.456 110.069 114.554 -0.048 0.000 2.900 340 T HA 0.486 4.835 4.350 -0.002 0.000 0.303 340 T C 0.795 175.148 174.700 -0.578 0.000 1.142 340 T CA -0.013 61.982 62.100 -0.175 0.000 1.007 340 T CB 1.637 70.426 68.868 -0.132 0.000 1.156 340 T HN 0.002 nan 8.240 nan 0.000 0.490 341 E N 1.371 121.044 120.200 -0.879 0.000 2.147 341 E HA -0.151 4.198 4.350 -0.002 0.000 0.199 341 E C 2.288 178.746 176.600 -0.238 0.000 1.005 341 E CA 2.422 58.464 56.400 -0.597 0.000 0.810 341 E CB -1.178 28.366 29.700 -0.260 0.000 0.736 341 E HN 0.775 nan 8.360 nan 0.000 0.460 342 S N 0.438 116.038 115.700 -0.167 0.000 2.353 342 S HA -0.225 4.244 4.470 -0.002 0.000 0.222 342 S C 1.888 176.442 174.600 -0.076 0.000 1.035 342 S CA 1.671 59.814 58.200 -0.094 0.000 1.025 342 S CB -0.464 62.690 63.200 -0.076 0.000 0.902 342 S HN 0.646 nan 8.310 nan 0.000 0.440 343 D N 0.794 121.160 120.400 -0.056 0.000 2.087 343 D HA -0.152 4.487 4.640 -0.002 0.000 0.192 343 D C 2.099 178.455 176.300 0.093 0.000 0.993 343 D CA 1.259 55.270 54.000 0.019 0.000 0.828 343 D CB -0.839 40.047 40.800 0.144 0.000 0.968 343 D HN 0.574 nan 8.370 nan 0.000 0.448 344 Q N 0.533 120.384 119.800 0.085 0.000 2.028 344 Q HA -0.335 4.004 4.340 -0.002 0.000 0.213 344 Q C 2.465 178.522 176.000 0.095 0.000 1.017 344 Q CA 3.229 59.104 55.803 0.120 0.000 0.875 344 Q CB -0.082 28.692 28.738 0.059 0.000 0.962 344 Q HN 0.252 nan 8.270 nan 0.000 0.413 345 R N 0.780 121.309 120.500 0.048 0.000 2.103 345 R HA -0.222 4.117 4.340 -0.002 0.000 0.242 345 R C 1.875 178.175 176.300 0.000 0.000 1.142 345 R CA 2.080 58.212 56.100 0.054 0.000 0.960 345 R CB -1.452 28.866 30.300 0.029 0.000 0.858 345 R HN 0.650 nan 8.270 nan 0.000 0.439 346 E N -1.223 118.937 120.200 -0.067 0.000 2.031 346 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 346 E C 2.098 178.550 176.600 -0.247 0.000 0.994 346 E CA 1.309 57.598 56.400 -0.185 0.000 0.800 346 E CB -0.227 29.301 29.700 -0.287 0.000 0.752 346 E HN 0.792 nan 8.360 nan 0.000 0.447 347 W N 0.793 121.951 121.300 -0.236 0.000 2.333 347 W HA -0.230 4.429 4.660 -0.001 0.000 0.316 347 W C 2.420 178.687 176.519 -0.420 0.000 1.215 347 W CA 0.667 57.742 57.345 -0.450 0.000 1.278 347 W CB -0.610 28.615 29.460 -0.392 0.000 1.154 347 W HN -0.095 nan 8.180 nan 0.000 0.486 348 V N 0.776 120.760 119.914 0.117 0.000 2.324 348 V HA -0.392 3.727 4.120 -0.002 0.000 0.250 348 V C 2.282 178.433 176.094 0.094 0.000 1.060 348 V CA 2.154 64.536 62.300 0.136 0.000 1.042 348 V CB -1.658 30.163 31.823 -0.004 0.000 0.650 348 V HN 0.310 nan 8.190 nan 0.000 0.450 349 A N -0.323 122.510 122.820 0.021 0.000 1.902 349 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 349 A C 2.426 179.995 177.584 -0.024 0.000 1.181 349 A CA 2.169 54.208 52.037 0.005 0.000 0.623 349 A CB -0.769 18.214 19.000 -0.030 0.000 0.818 349 A HN 0.594 nan 8.150 nan 0.000 0.443 350 A N -0.648 122.097 122.820 -0.125 0.000 1.845 350 A HA -0.057 4.262 4.320 -0.002 0.000 0.215 350 A C 2.050 179.621 177.584 -0.022 0.000 1.195 350 A CA 1.510 53.448 52.037 -0.165 0.000 0.616 350 A CB -1.004 17.774 19.000 -0.370 0.000 0.832 350 A HN 0.525 nan 8.150 nan 0.000 0.443 351 F N -0.570 119.429 119.950 0.082 0.000 2.065 351 F HA -0.316 4.210 4.527 -0.002 0.000 0.298 351 F C 2.791 178.610 175.800 0.032 0.000 1.112 351 F CA 1.564 59.597 58.000 0.055 0.000 1.212 351 F CB -0.378 38.663 39.000 0.070 0.000 0.975 351 F HN 0.255 nan 8.300 nan 0.000 0.476 352 Q N 1.191 121.135 119.800 0.240 0.000 2.152 352 Q HA -0.243 4.096 4.340 -0.002 0.000 0.206 352 Q C 1.964 178.022 176.000 0.097 0.000 0.985 352 Q CA 1.752 57.644 55.803 0.149 0.000 0.863 352 Q CB -0.366 28.445 28.738 0.121 0.000 0.904 352 Q HN 0.285 nan 8.270 nan 0.000 0.422 353 K N -1.068 119.374 120.400 0.070 0.000 2.063 353 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 353 K C 1.861 178.482 176.600 0.035 0.000 1.048 353 K CA 1.233 57.543 56.287 0.040 0.000 0.928 353 K CB -0.273 32.235 32.500 0.015 0.000 0.713 353 K HN 0.285 nan 8.250 nan 0.000 0.442 354 A N 0.784 123.629 122.820 0.041 0.000 1.877 354 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 354 A C 2.224 179.807 177.584 -0.002 0.000 1.186 354 A CA 1.936 53.972 52.037 -0.002 0.000 0.620 354 A CB -0.894 18.089 19.000 -0.028 0.000 0.822 354 A HN 0.305 nan 8.150 nan 0.000 0.443 355 V N -2.064 117.875 119.914 0.042 0.000 2.515 355 V HA -0.146 3.973 4.120 -0.002 0.000 0.250 355 V C 1.312 177.451 176.094 0.075 0.000 1.058 355 V CA 2.379 64.722 62.300 0.071 0.000 1.064 355 V CB -0.792 31.101 31.823 0.116 0.000 0.675 355 V HN 0.399 nan 8.190 nan 0.000 0.461 356 D N 0.312 120.750 120.400 0.063 0.000 2.349 356 D HA 0.081 4.720 4.640 -0.002 0.000 0.224 356 D C 1.177 177.504 176.300 0.046 0.000 1.029 356 D CA 0.541 54.576 54.000 0.058 0.000 0.879 356 D CB -0.065 40.767 40.800 0.054 0.000 0.906 356 D HN 0.519 nan 8.370 nan 0.000 0.528 357 R N 1.552 122.073 120.500 0.035 0.000 2.198 357 R HA 0.261 4.600 4.340 -0.002 0.000 0.339 357 R C -2.555 173.761 176.300 0.028 0.000 1.020 357 R CA -1.695 54.420 56.100 0.024 0.000 0.864 357 R CB 0.929 31.233 30.300 0.007 0.000 1.105 357 R HN -0.230 nan 8.270 nan 0.000 0.463 358 P HA -0.132 nan 4.420 nan 0.000 0.264 358 P C -0.561 176.750 177.300 0.018 0.000 1.173 358 P CA 0.875 64.007 63.100 0.054 0.000 0.761 358 P CB 0.538 32.273 31.700 0.058 0.000 0.794 359 M N 1.978 121.579 119.600 0.002 0.000 2.144 359 M HA 0.282 4.761 4.480 -0.002 0.000 0.356 359 M C 0.495 176.743 176.300 -0.088 0.000 1.217 359 M CA -0.548 54.667 55.300 -0.142 0.000 1.087 359 M CB 0.623 32.945 32.600 -0.463 0.000 1.609 359 M HN 0.134 nan 8.290 nan 0.000 0.467 360 L N 4.980 126.158 121.223 -0.074 0.000 2.462 360 L HA 0.198 4.537 4.340 -0.002 0.000 0.272 360 L C -1.745 175.137 176.870 0.019 0.000 1.166 360 L CA -1.068 53.771 54.840 -0.003 0.000 0.880 360 L CB -1.305 40.753 42.059 -0.002 0.000 1.142 360 L HN 0.581 nan 8.230 nan 0.000 0.473 361 P HA -0.239 nan 4.420 nan 0.000 0.218 361 P C 2.003 179.439 177.300 0.228 0.000 1.152 361 P CA 2.550 65.818 63.100 0.279 0.000 0.857 361 P CB 0.124 31.948 31.700 0.206 0.000 0.787 362 Q N 0.261 120.145 119.800 0.141 0.000 2.308 362 Q HA -0.255 4.084 4.340 -0.002 0.000 0.209 362 Q C 1.990 178.063 176.000 0.123 0.000 0.985 362 Q CA 2.003 57.894 55.803 0.146 0.000 0.881 362 Q CB -1.558 27.269 28.738 0.148 0.000 0.917 362 Q HN 0.452 nan 8.270 nan 0.000 0.443 363 E N -1.823 118.394 120.200 0.029 0.000 2.385 363 E HA -0.016 4.333 4.350 -0.002 0.000 0.194 363 E C 1.294 177.844 176.600 -0.083 0.000 1.013 363 E CA 0.085 56.460 56.400 -0.042 0.000 0.866 363 E CB 0.030 29.651 29.700 -0.131 0.000 0.832 363 E HN 0.862 nan 8.360 nan 0.000 0.500 364 Y N -0.118 120.230 120.300 0.079 0.000 2.352 364 Y HA -0.069 4.480 4.550 -0.002 0.000 0.292 364 Y C 2.112 178.019 175.900 0.012 0.000 1.136 364 Y CA 0.680 58.804 58.100 0.039 0.000 1.227 364 Y CB -0.011 38.475 38.460 0.042 0.000 0.991 364 Y HN 0.098 nan 8.280 nan 0.000 0.545 365 A N 0.226 123.148 122.820 0.170 0.000 2.276 365 A HA 0.155 4.474 4.320 -0.002 0.000 0.205 365 A C 0.541 178.176 177.584 0.085 0.000 1.234 365 A CA 0.594 52.703 52.037 0.120 0.000 0.797 365 A CB -1.236 17.841 19.000 0.129 0.000 0.769 365 A HN 0.112 nan 8.150 nan 0.000 0.491 366 V N 0.000 119.945 119.914 0.052 0.000 2.409 366 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 366 V CA 0.000 62.308 62.300 0.014 0.000 1.235 366 V CB 0.000 31.854 31.823 0.052 0.000 1.184 366 V HN 0.000 nan 8.190 nan 0.000 0.556