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 3bwc_1_A DATA FIRST_RESID 12 DATA SEQUENCE SELISGGWFR EENDQWPGQA XSLRVEKVLY DAPTKFQHLT IFESDPKGPW DATA SEQUENCE GTVXALDGCI QVTDYDEFVY HEVLGHTSLC SHPKPERVLI IGGGDGGVLR DATA SEQUENCE EVLRHGTVEH CDLVDIDGEV XEQSKQHFPQ ISRSLADPRA TVRVGDGLAF DATA SEQUENCE VRQTPDNTYD VVIIDTTXXX XXXXXXFGEA FYKDVLRILK PDGIcCNQGE DATA SEQUENCE SIWLDLELIE KXSRFIRETG FASVQYALXH VPTYPCGSIG TLVcSKKAGV DATA SEQUENCE DVTKPLRPVE DXPFAKDLKY YDSEXHKASF ALPRFARHIN N 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.601 174.600 0.002 0.000 1.055 12 S CA 0.000 58.202 58.200 0.003 0.000 1.107 12 S CB 0.000 63.204 63.200 0.007 0.000 0.593 13 E N 0.419 120.625 120.200 0.012 0.000 2.870 13 E HA 0.322 4.672 4.350 0.001 0.000 0.185 13 E C -0.395 176.207 176.600 0.004 0.000 1.084 13 E CA -0.460 55.942 56.400 0.002 0.000 1.246 13 E CB 0.109 29.806 29.700 -0.006 0.000 1.382 13 E HN 0.182 nan 8.360 nan 0.000 0.492 14 L N 3.128 124.363 121.223 0.019 0.000 2.706 14 L HA 0.019 4.360 4.340 0.001 0.000 0.282 14 L C 0.206 177.064 176.870 -0.019 0.000 1.219 14 L CA 1.158 55.997 54.840 -0.001 0.000 0.935 14 L CB -0.425 41.642 42.059 0.013 0.000 1.204 14 L HN 0.278 nan 8.230 nan 0.000 0.491 15 I N 2.657 123.209 120.570 -0.029 0.000 2.530 15 I HA 0.213 4.383 4.170 0.001 0.000 0.297 15 I C 0.337 176.431 176.117 -0.039 0.000 1.011 15 I CA -0.441 60.845 61.300 -0.024 0.000 1.107 15 I CB 1.970 39.964 38.000 -0.009 0.000 1.285 15 I HN 0.523 nan 8.210 nan 0.000 0.436 16 S N 4.930 120.613 115.700 -0.029 0.000 2.515 16 S HA 0.363 4.834 4.470 0.001 0.000 0.285 16 S C 0.850 175.433 174.600 -0.028 0.000 1.265 16 S CA 0.588 58.768 58.200 -0.033 0.000 1.079 16 S CB 0.748 63.939 63.200 -0.016 0.000 0.877 16 S HN 1.114 nan 8.310 nan 0.000 0.493 17 G N 2.633 111.403 108.800 -0.050 0.000 2.232 17 G HA2 -0.164 3.797 3.960 0.001 0.000 0.226 17 G HA3 -0.164 3.797 3.960 0.001 0.000 0.226 17 G C 0.445 175.348 174.900 0.005 0.000 0.996 17 G CA -0.220 44.864 45.100 -0.026 0.000 0.626 17 G HN 1.075 nan 8.290 nan 0.000 0.509 18 G N -1.119 107.678 108.800 -0.004 0.000 2.588 18 G HA2 0.442 4.402 3.960 0.001 0.000 0.278 18 G HA3 0.442 4.402 3.960 0.001 0.000 0.278 18 G C -0.595 174.322 174.900 0.028 0.000 1.307 18 G CA -0.348 44.800 45.100 0.081 0.000 1.016 18 G HN 0.328 nan 8.290 nan 0.000 0.503 19 W N -0.991 120.257 121.300 -0.087 0.000 2.656 19 W HA 0.494 5.155 4.660 0.001 0.000 0.327 19 W C -0.738 175.715 176.519 -0.111 0.000 1.041 19 W CA -0.931 56.360 57.345 -0.090 0.000 1.229 19 W CB 1.520 30.940 29.460 -0.066 0.000 1.397 19 W HN 0.366 nan 8.180 nan 0.000 0.479 20 F N 4.963 124.813 119.950 -0.167 0.000 2.438 20 F HA 0.438 4.965 4.527 0.001 0.000 0.356 20 F C 0.297 176.095 175.800 -0.004 0.000 1.099 20 F CA -0.505 57.379 58.000 -0.193 0.000 1.185 20 F CB 0.458 39.179 39.000 -0.465 0.000 1.115 20 F HN 0.264 nan 8.300 nan 0.000 0.526 21 R N 6.137 126.211 120.500 -0.710 0.000 2.360 21 R HA 0.231 4.572 4.340 0.001 0.000 0.318 21 R C -1.032 174.824 176.300 -0.739 0.000 0.950 21 R CA -0.602 55.197 56.100 -0.502 0.000 0.837 21 R CB 0.978 31.117 30.300 -0.268 0.000 1.165 21 R HN 0.848 nan 8.270 nan 0.000 0.458 22 E N 3.575 123.476 120.200 -0.498 0.000 2.227 22 E HA 0.151 4.502 4.350 0.001 0.000 0.282 22 E C -1.252 175.229 176.600 -0.197 0.000 1.015 22 E CA -0.289 55.922 56.400 -0.315 0.000 0.823 22 E CB 1.190 30.837 29.700 -0.089 0.000 1.081 22 E HN 0.637 nan 8.360 nan 0.000 0.396 23 E N 3.648 123.753 120.200 -0.158 0.000 2.388 23 E HA 0.255 4.606 4.350 0.001 0.000 0.282 23 E C -1.848 174.711 176.600 -0.070 0.000 1.026 23 E CA -0.547 55.790 56.400 -0.106 0.000 0.820 23 E CB 1.159 30.799 29.700 -0.100 0.000 1.226 23 E HN 0.748 nan 8.360 nan 0.000 0.432 24 N N 1.239 119.920 118.700 -0.033 0.000 3.116 24 N HA 0.341 5.082 4.740 0.001 0.000 0.244 24 N C -1.419 174.108 175.510 0.028 0.000 1.485 24 N CA -0.820 52.224 53.050 -0.010 0.000 0.884 24 N CB 1.349 39.826 38.487 -0.017 0.000 1.415 24 N HN 0.170 nan 8.380 nan 0.000 0.524 25 D N -0.685 119.730 120.400 0.025 0.000 2.447 25 D HA 0.104 4.745 4.640 0.001 0.000 0.265 25 D C 0.801 177.135 176.300 0.058 0.000 1.250 25 D CA 0.612 54.632 54.000 0.034 0.000 1.046 25 D CB 0.390 41.199 40.800 0.015 0.000 1.095 25 D HN 0.875 nan 8.370 nan 0.000 0.555 26 Q N -1.268 118.558 119.800 0.044 0.000 2.414 26 Q HA -0.243 4.098 4.340 0.001 0.000 0.150 26 Q C -0.395 175.656 176.000 0.084 0.000 1.083 26 Q CA 1.613 57.449 55.803 0.055 0.000 1.241 26 Q CB -1.275 27.510 28.738 0.078 0.000 1.177 26 Q HN 0.731 nan 8.270 nan 0.000 0.985 27 W N 2.593 123.892 121.300 -0.002 0.000 1.590 27 W HA 0.488 5.148 4.660 0.001 0.000 0.299 27 W C -2.562 173.944 176.519 -0.022 0.000 0.872 27 W CA -1.483 55.859 57.345 -0.005 0.000 1.961 27 W CB 1.207 30.662 29.460 -0.008 0.000 2.140 27 W HN 0.138 nan 8.180 nan 0.000 0.433 28 P HA 0.330 nan 4.420 nan 0.000 0.278 28 P C 0.685 178.105 177.300 0.199 0.000 1.266 28 P CA 0.539 63.716 63.100 0.129 0.000 0.807 28 P CB 1.375 33.082 31.700 0.012 0.000 1.094 29 G N -0.909 107.976 108.800 0.141 0.000 2.160 29 G HA2 -0.232 3.729 3.960 0.001 0.000 0.251 29 G HA3 -0.232 3.729 3.960 0.001 0.000 0.251 29 G C -0.077 174.947 174.900 0.207 0.000 1.008 29 G CA 0.406 45.584 45.100 0.129 0.000 0.724 29 G HN 0.855 nan 8.290 nan 0.000 0.514 30 Q N -0.886 119.045 119.800 0.218 0.000 2.379 30 Q HA 0.769 5.110 4.340 0.001 0.000 0.278 30 Q C -0.527 175.454 176.000 -0.032 0.000 1.068 30 Q CA -0.129 55.719 55.803 0.074 0.000 0.816 30 Q CB 2.128 30.814 28.738 -0.086 0.000 1.387 30 Q HN 1.236 nan 8.270 nan 0.000 0.413 34 L N 1.738 123.135 121.223 0.289 0.000 2.401 34 L HA 0.592 4.933 4.340 0.001 0.000 0.266 34 L C 0.095 176.789 176.870 -0.293 0.000 0.991 34 L CA -0.717 54.162 54.840 0.066 0.000 0.818 34 L CB 1.929 44.071 42.059 0.137 0.000 1.321 34 L HN 0.580 nan 8.230 nan 0.000 0.413 35 R N 1.577 121.542 120.500 -0.892 0.000 2.490 35 R HA 0.386 4.727 4.340 0.001 0.000 0.280 35 R C -1.158 174.822 176.300 -0.532 0.000 1.077 35 R CA -0.408 54.904 56.100 -1.315 0.000 1.065 35 R CB 1.113 30.582 30.300 -1.385 0.000 1.003 35 R HN 0.375 nan 8.270 nan 0.000 0.470 36 V N 4.769 124.380 119.914 -0.506 0.000 2.348 36 V HA 0.047 4.168 4.120 0.001 0.000 0.270 36 V C 0.967 176.972 176.094 -0.148 0.000 1.037 36 V CA -0.214 61.905 62.300 -0.301 0.000 0.872 36 V CB 1.143 32.708 31.823 -0.431 0.000 1.002 36 V HN 0.852 nan 8.190 nan 0.000 0.464 37 E N 4.490 124.672 120.200 -0.029 0.000 2.086 37 E HA 0.018 4.369 4.350 0.001 0.000 0.190 37 E C 0.725 177.323 176.600 -0.003 0.000 0.975 37 E CA 1.123 57.510 56.400 -0.023 0.000 0.813 37 E CB 0.292 29.990 29.700 -0.004 0.000 0.768 37 E HN 0.632 nan 8.360 nan 0.000 0.457 38 K N -0.365 120.055 120.400 0.033 0.000 2.589 38 K HA 0.274 4.595 4.320 0.001 0.000 0.253 38 K C -1.710 174.925 176.600 0.059 0.000 0.974 38 K CA -0.550 55.753 56.287 0.026 0.000 0.835 38 K CB 1.697 34.205 32.500 0.014 0.000 1.272 38 K HN -0.110 nan 8.250 nan 0.000 0.444 39 V N 6.784 126.719 119.914 0.034 0.000 2.439 39 V HA 0.090 4.210 4.120 0.001 0.000 0.271 39 V C 1.196 177.298 176.094 0.013 0.000 1.040 39 V CA -0.003 62.326 62.300 0.049 0.000 1.002 39 V CB 0.737 32.568 31.823 0.013 0.000 1.000 39 V HN 0.799 nan 8.190 nan 0.000 0.477 40 L N 4.652 125.859 121.223 -0.028 0.000 2.298 40 L HA 0.275 4.616 4.340 0.001 0.000 0.209 40 L C 0.218 177.074 176.870 -0.024 0.000 1.084 40 L CA 0.780 55.537 54.840 -0.138 0.000 0.816 40 L CB 0.098 41.842 42.059 -0.525 0.000 0.967 40 L HN 0.617 nan 8.230 nan 0.000 0.460 41 Y N -0.446 119.773 120.300 -0.135 0.000 2.521 41 Y HA 0.395 4.946 4.550 0.001 0.000 0.332 41 Y C -1.924 173.963 175.900 -0.022 0.000 1.121 41 Y CA -1.518 56.547 58.100 -0.059 0.000 1.037 41 Y CB 1.782 40.209 38.460 -0.054 0.000 1.330 41 Y HN -0.114 nan 8.280 nan 0.000 0.452 42 D N 4.077 124.208 120.400 -0.448 0.000 2.312 42 D HA 0.669 5.309 4.640 0.001 0.000 0.229 42 D C -1.796 174.270 176.300 -0.390 0.000 1.337 42 D CA 0.345 54.202 54.000 -0.238 0.000 0.964 42 D CB 0.696 41.487 40.800 -0.015 0.000 1.456 42 D HN 0.869 nan 8.370 nan 0.000 0.547 43 A N 3.186 125.677 122.820 -0.550 0.000 2.599 43 A HA 0.726 5.047 4.320 0.001 0.000 0.294 43 A C -2.992 174.363 177.584 -0.383 0.000 1.055 43 A CA -1.205 50.620 52.037 -0.354 0.000 0.683 43 A CB 1.894 20.674 19.000 -0.367 0.000 1.278 43 A HN 0.219 nan 8.150 nan 0.000 0.412 44 P HA 0.313 nan 4.420 nan 0.000 0.282 44 P C 0.398 177.737 177.300 0.065 0.000 1.262 44 P CA 0.389 63.556 63.100 0.110 0.000 0.773 44 P CB 0.951 32.779 31.700 0.215 0.000 0.879 45 T N 0.412 115.015 114.554 0.081 0.000 2.793 45 T HA 0.226 4.576 4.350 0.001 0.000 0.299 45 T C 1.372 176.080 174.700 0.014 0.000 1.038 45 T CA -0.448 61.705 62.100 0.089 0.000 0.948 45 T CB 0.570 69.526 68.868 0.147 0.000 1.231 45 T HN 0.239 nan 8.240 nan 0.000 0.538 46 K N -0.466 119.888 120.400 -0.077 0.000 2.209 46 K HA 0.013 4.334 4.320 0.001 0.000 0.204 46 K C 1.377 177.627 176.600 -0.583 0.000 1.048 46 K CA 1.439 57.485 56.287 -0.402 0.000 0.940 46 K CB -0.260 31.837 32.500 -0.671 0.000 0.729 46 K HN 0.581 nan 8.250 nan 0.000 0.451 47 F N -0.015 119.960 119.950 0.042 0.000 2.711 47 F HA 0.120 4.648 4.527 0.001 0.000 0.296 47 F C 0.749 176.579 175.800 0.050 0.000 1.096 47 F CA -0.506 57.519 58.000 0.041 0.000 1.280 47 F CB 0.549 39.568 39.000 0.032 0.000 1.060 47 F HN -0.085 nan 8.300 nan 0.000 0.608 48 Q N -1.026 118.910 119.800 0.226 0.000 2.630 48 Q HA 0.268 4.609 4.340 0.001 0.000 0.295 48 Q C -1.693 174.415 176.000 0.179 0.000 0.944 48 Q CA -0.969 54.942 55.803 0.181 0.000 0.766 48 Q CB 1.648 30.483 28.738 0.161 0.000 1.471 48 Q HN 0.146 nan 8.270 nan 0.000 0.416 49 H N 0.834 119.966 119.070 0.103 0.000 2.723 49 H HA 0.442 4.999 4.556 0.001 0.000 0.294 49 H C -1.299 174.112 175.328 0.138 0.000 1.079 49 H CA -0.340 55.775 56.048 0.111 0.000 1.411 49 H CB 0.776 30.592 29.762 0.089 0.000 1.439 49 H HN 0.468 nan 8.280 nan 0.000 0.474 50 L N 5.506 126.630 121.223 -0.166 0.000 2.272 50 L HA 0.406 4.746 4.340 0.001 0.000 0.289 50 L C -0.774 176.117 176.870 0.035 0.000 1.032 50 L CA -0.001 54.852 54.840 0.022 0.000 0.810 50 L CB 1.232 43.364 42.059 0.121 0.000 1.205 50 L HN 0.685 nan 8.230 nan 0.000 0.422 51 T N 6.673 121.304 114.554 0.130 0.000 2.824 51 T HA 0.664 5.015 4.350 0.001 0.000 0.282 51 T C -0.418 174.365 174.700 0.139 0.000 0.993 51 T CA -0.216 61.990 62.100 0.177 0.000 0.967 51 T CB 1.007 70.031 68.868 0.259 0.000 0.960 51 T HN 0.424 nan 8.240 nan 0.000 0.441 52 I N 4.586 125.247 120.570 0.152 0.000 2.499 52 I HA 0.633 4.803 4.170 0.001 0.000 0.288 52 I C -1.054 175.083 176.117 0.033 0.000 1.048 52 I CA -1.107 60.205 61.300 0.019 0.000 1.062 52 I CB 1.594 39.564 38.000 -0.049 0.000 1.238 52 I HN 0.674 nan 8.210 nan 0.000 0.426 53 F N 2.935 122.794 119.950 -0.151 0.000 2.645 53 F HA 0.681 5.208 4.527 0.001 0.000 0.310 53 F C -0.683 175.034 175.800 -0.139 0.000 1.102 53 F CA -1.170 56.738 58.000 -0.152 0.000 0.952 53 F CB 1.235 40.151 39.000 -0.139 0.000 1.326 53 F HN 0.257 nan 8.300 nan 0.000 0.456 54 E N 1.991 122.215 120.200 0.039 0.000 2.223 54 E HA 0.377 4.728 4.350 0.001 0.000 0.282 54 E C -0.202 176.478 176.600 0.133 0.000 1.046 54 E CA -0.197 56.193 56.400 -0.017 0.000 0.857 54 E CB 1.027 30.720 29.700 -0.011 0.000 1.055 54 E HN 0.818 nan 8.360 nan 0.000 0.409 55 S N 3.261 118.988 115.700 0.045 0.000 2.641 55 S HA 0.139 4.610 4.470 0.001 0.000 0.261 55 S C 0.259 174.897 174.600 0.062 0.000 1.257 55 S CA -0.871 57.412 58.200 0.139 0.000 0.983 55 S CB 0.486 63.760 63.200 0.123 0.000 0.990 55 S HN 0.601 nan 8.310 nan 0.000 0.572 56 D N 1.339 121.755 120.400 0.027 0.000 2.472 56 D HA 0.121 4.762 4.640 0.001 0.000 0.248 56 D C -1.488 174.813 176.300 0.002 0.000 1.174 56 D CA -1.374 52.616 54.000 -0.016 0.000 0.883 56 D CB 0.986 41.761 40.800 -0.042 0.000 1.149 56 D HN 0.223 nan 8.370 nan 0.000 0.488 57 P HA -0.121 nan 4.420 nan 0.000 0.220 57 P C 0.879 178.165 177.300 -0.023 0.000 1.148 57 P CA 1.006 64.098 63.100 -0.014 0.000 0.803 57 P CB 0.296 31.989 31.700 -0.012 0.000 0.782 58 K N -0.638 119.751 120.400 -0.019 0.000 2.432 58 K HA 0.149 4.469 4.320 0.001 0.000 0.196 58 K C 1.395 177.969 176.600 -0.044 0.000 1.038 58 K CA 0.369 56.641 56.287 -0.024 0.000 0.986 58 K CB -0.755 31.741 32.500 -0.007 0.000 0.782 58 K HN 0.150 nan 8.250 nan 0.000 0.485 59 G N 2.040 110.817 108.800 -0.038 0.000 2.522 59 G HA2 0.300 4.261 3.960 0.001 0.000 0.304 59 G HA3 0.300 4.261 3.960 0.001 0.000 0.304 59 G C -1.895 172.886 174.900 -0.198 0.000 1.210 59 G CA -1.024 44.027 45.100 -0.082 0.000 0.960 59 G HN -0.082 nan 8.290 nan 0.000 0.497 60 P HA 0.088 nan 4.420 nan 0.000 0.257 60 P C 0.957 177.855 177.300 -0.670 0.000 1.241 60 P CA 0.098 62.746 63.100 -0.753 0.000 0.816 60 P CB 0.417 31.233 31.700 -1.472 0.000 1.150 61 W N 1.318 122.462 121.300 -0.261 0.000 2.436 61 W HA 0.096 4.756 4.660 0.001 0.000 0.284 61 W C 1.513 178.019 176.519 -0.021 0.000 1.225 61 W CA 2.133 59.429 57.345 -0.082 0.000 1.271 61 W CB -0.916 28.515 29.460 -0.048 0.000 1.114 61 W HN 0.105 nan 8.180 nan 0.000 0.559 62 G N 0.427 109.304 108.800 0.128 0.000 2.550 62 G HA2 -0.310 3.651 3.960 0.001 0.000 0.277 62 G HA3 -0.310 3.651 3.960 0.001 0.000 0.277 62 G C -0.045 174.853 174.900 -0.002 0.000 1.190 62 G CA 0.442 45.576 45.100 0.056 0.000 0.971 62 G HN 0.018 nan 8.290 nan 0.000 0.559 63 T N 1.078 115.604 114.554 -0.046 0.000 2.870 63 T HA 0.512 4.863 4.350 0.001 0.000 0.300 63 T C 0.524 175.195 174.700 -0.048 0.000 0.989 63 T CA 0.244 62.229 62.100 -0.192 0.000 1.139 63 T CB 1.536 70.109 68.868 -0.493 0.000 0.920 63 T HN 0.877 nan 8.240 nan 0.000 0.537 67 L N 2.039 123.310 121.223 0.080 0.000 2.349 67 L HA 0.485 4.826 4.340 0.001 0.000 0.278 67 L C -0.504 176.443 176.870 0.128 0.000 0.996 67 L CA -0.697 54.202 54.840 0.097 0.000 0.825 67 L CB 1.669 43.754 42.059 0.044 0.000 1.243 67 L HN 0.836 nan 8.230 nan 0.000 0.412 68 D N 3.356 123.864 120.400 0.180 0.000 2.708 68 D HA -0.199 4.442 4.640 0.001 0.000 0.236 68 D C 1.190 177.571 176.300 0.135 0.000 1.146 68 D CA 1.571 55.665 54.000 0.157 0.000 0.662 68 D CB -0.725 40.136 40.800 0.101 0.000 1.059 68 D HN 1.107 nan 8.370 nan 0.000 0.428 69 G N -1.826 107.103 108.800 0.215 0.000 2.184 69 G HA2 -0.369 3.592 3.960 0.001 0.000 0.264 69 G HA3 -0.369 3.592 3.960 0.001 0.000 0.264 69 G C 0.501 175.558 174.900 0.261 0.000 0.975 69 G CA 0.423 45.666 45.100 0.239 0.000 0.642 69 G HN 0.631 nan 8.290 nan 0.000 0.536 70 C N 1.375 120.782 119.300 0.179 0.000 2.281 70 C HA 0.628 5.089 4.460 0.001 0.000 0.325 70 C C 1.093 176.133 174.990 0.083 0.000 1.282 70 C CA -1.061 58.018 59.018 0.102 0.000 1.640 70 C CB 0.241 27.995 27.740 0.024 0.000 2.288 70 C HN 0.425 nan 8.230 nan 0.000 0.507 71 I N 4.048 124.658 120.570 0.066 0.000 2.662 71 I HA -0.036 4.135 4.170 0.001 0.000 0.285 71 I C 1.151 177.222 176.117 -0.077 0.000 1.161 71 I CA 0.719 61.999 61.300 -0.034 0.000 1.415 71 I CB 0.670 38.629 38.000 -0.068 0.000 1.385 71 I HN 0.720 nan 8.210 nan 0.000 0.552 72 Q N 5.272 125.003 119.800 -0.114 0.000 2.423 72 Q HA 0.273 4.614 4.340 0.001 0.000 0.231 72 Q C -0.279 175.591 176.000 -0.217 0.000 0.894 72 Q CA 0.618 56.325 55.803 -0.160 0.000 0.938 72 Q CB 1.187 29.843 28.738 -0.135 0.000 1.079 72 Q HN 0.505 nan 8.270 nan 0.000 0.552 73 V N 1.400 121.179 119.914 -0.225 0.000 2.733 73 V HA 0.538 4.659 4.120 0.001 0.000 0.306 73 V C -0.491 175.500 176.094 -0.171 0.000 1.084 73 V CA -0.736 61.404 62.300 -0.268 0.000 0.905 73 V CB 1.969 33.490 31.823 -0.503 0.000 1.010 73 V HN 0.256 nan 8.190 nan 0.000 0.424 74 T N -1.547 112.985 114.554 -0.036 0.000 2.909 74 T HA 0.403 4.754 4.350 0.001 0.000 0.299 74 T C 0.234 175.090 174.700 0.260 0.000 1.073 74 T CA -0.651 61.542 62.100 0.155 0.000 0.999 74 T CB 2.066 71.076 68.868 0.238 0.000 1.098 74 T HN 0.439 nan 8.240 nan 0.000 0.477 75 D N 0.326 120.941 120.400 0.359 0.000 2.190 75 D HA -0.104 4.537 4.640 0.001 0.000 0.200 75 D C 1.182 177.686 176.300 0.341 0.000 0.992 75 D CA 1.430 55.633 54.000 0.337 0.000 0.854 75 D CB -0.167 40.793 40.800 0.266 0.000 0.936 75 D HN 0.622 nan 8.370 nan 0.000 0.462 76 Y N 2.021 122.434 120.300 0.189 0.000 2.092 76 Y HA -0.166 4.384 4.550 0.001 0.000 0.282 76 Y C 1.681 177.647 175.900 0.109 0.000 1.126 76 Y CA 1.863 60.035 58.100 0.120 0.000 1.111 76 Y CB -0.251 38.166 38.460 -0.071 0.000 0.987 76 Y HN -0.010 nan 8.280 nan 0.000 0.489 77 D N -0.872 119.515 120.400 -0.022 0.000 2.349 77 D HA -0.068 4.573 4.640 0.001 0.000 0.214 77 D C 1.711 177.696 176.300 -0.525 0.000 1.063 77 D CA 0.478 54.207 54.000 -0.451 0.000 0.847 77 D CB -0.615 40.049 40.800 -0.226 0.000 0.933 77 D HN 0.445 nan 8.370 nan 0.000 0.513 78 E N 1.530 121.609 120.200 -0.203 0.000 2.164 78 E HA -0.282 4.069 4.350 0.001 0.000 0.206 78 E C 1.645 178.118 176.600 -0.213 0.000 1.032 78 E CA 1.547 57.847 56.400 -0.167 0.000 0.832 78 E CB -0.516 29.238 29.700 0.091 0.000 0.742 78 E HN 0.528 nan 8.360 nan 0.000 0.460 79 F N -0.177 119.771 119.950 -0.002 0.000 2.216 79 F HA -0.082 4.446 4.527 0.001 0.000 0.300 79 F C 2.277 178.051 175.800 -0.043 0.000 1.085 79 F CA 0.810 58.837 58.000 0.045 0.000 1.326 79 F CB -1.069 37.982 39.000 0.085 0.000 1.027 79 F HN -0.171 nan 8.300 nan 0.000 0.497 80 V N 0.689 120.191 119.914 -0.687 0.000 2.220 80 V HA -0.339 3.782 4.120 0.001 0.000 0.246 80 V C 2.363 178.186 176.094 -0.452 0.000 1.049 80 V CA 2.418 64.296 62.300 -0.703 0.000 1.003 80 V CB -1.203 30.086 31.823 -0.891 0.000 0.634 80 V HN 0.534 nan 8.190 nan 0.000 0.444 81 Y N 0.644 120.631 120.300 -0.521 0.000 2.224 81 Y HA -0.248 4.303 4.550 0.001 0.000 0.289 81 Y C 2.504 178.243 175.900 -0.268 0.000 1.146 81 Y CA 2.122 59.971 58.100 -0.418 0.000 1.182 81 Y CB -0.418 37.766 38.460 -0.460 0.000 0.983 81 Y HN 0.457 nan 8.280 nan 0.000 0.524 82 H N -0.891 118.114 119.070 -0.109 0.000 2.372 82 H HA -0.065 4.491 4.556 0.001 0.000 0.301 82 H C 2.009 177.216 175.328 -0.201 0.000 1.065 82 H CA 1.175 57.127 56.048 -0.161 0.000 1.364 82 H CB 0.102 29.848 29.762 -0.026 0.000 1.406 82 H HN 0.418 nan 8.280 nan 0.000 0.521 83 E N 0.457 120.691 120.200 0.057 0.000 2.072 83 E HA -0.124 4.227 4.350 0.001 0.000 0.191 83 E C 2.306 178.899 176.600 -0.012 0.000 0.985 83 E CA 1.050 57.534 56.400 0.140 0.000 0.801 83 E CB 0.126 30.094 29.700 0.447 0.000 0.750 83 E HN 0.192 nan 8.360 nan 0.000 0.452 84 V N 1.150 121.021 119.914 -0.071 0.000 2.261 84 V HA -0.255 3.866 4.120 0.001 0.000 0.246 84 V C 2.263 178.206 176.094 -0.252 0.000 1.047 84 V CA 1.389 63.624 62.300 -0.108 0.000 1.015 84 V CB -0.373 31.339 31.823 -0.185 0.000 0.642 84 V HN 0.175 nan 8.190 nan 0.000 0.446 85 L N 0.817 121.808 121.223 -0.387 0.000 2.017 85 L HA -0.071 4.270 4.340 0.001 0.000 0.208 85 L C 2.560 179.247 176.870 -0.305 0.000 1.073 85 L CA 2.422 57.032 54.840 -0.382 0.000 0.745 85 L CB -1.430 40.313 42.059 -0.527 0.000 0.894 85 L HN 0.366 nan 8.230 nan 0.000 0.432 86 G N -1.834 106.749 108.800 -0.361 0.000 2.433 86 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 86 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 86 G C 1.501 176.158 174.900 -0.404 0.000 1.186 86 G CA 0.803 45.646 45.100 -0.428 0.000 0.779 86 G HN 0.443 nan 8.290 nan 0.000 0.543 87 H N 0.071 119.011 119.070 -0.216 0.000 2.431 87 H HA 0.051 4.608 4.556 0.001 0.000 0.295 87 H C 2.910 178.078 175.328 -0.267 0.000 1.038 87 H CA 1.423 57.294 56.048 -0.296 0.000 1.360 87 H CB -0.625 28.675 29.762 -0.769 0.000 1.433 87 H HN 0.238 nan 8.280 nan 0.000 0.536 88 T N 1.010 115.468 114.554 -0.160 0.000 2.803 88 T HA -0.165 4.186 4.350 0.001 0.000 0.269 88 T C 2.358 177.156 174.700 0.164 0.000 1.052 88 T CA 1.768 63.928 62.100 0.100 0.000 1.136 88 T CB -0.160 68.675 68.868 -0.055 0.000 0.864 88 T HN 0.505 nan 8.240 nan 0.000 0.467 89 S N 1.491 117.206 115.700 0.025 0.000 2.348 89 S HA 0.049 4.519 4.470 0.001 0.000 0.219 89 S C 1.989 176.615 174.600 0.042 0.000 1.033 89 S CA 0.468 58.684 58.200 0.026 0.000 0.974 89 S CB -0.717 62.448 63.200 -0.059 0.000 0.868 89 S HN 0.218 nan 8.310 nan 0.000 0.459 90 L N 1.595 122.787 121.223 -0.052 0.000 2.093 90 L HA 0.050 4.391 4.340 0.001 0.000 0.208 90 L C 2.665 179.571 176.870 0.061 0.000 1.085 90 L CA 1.062 55.830 54.840 -0.120 0.000 0.755 90 L CB -0.926 40.797 42.059 -0.560 0.000 0.904 90 L HN 0.461 nan 8.230 nan 0.000 0.435 91 C N -1.484 117.929 119.300 0.189 0.000 2.449 91 C HA -0.028 4.433 4.460 0.001 0.000 0.283 91 C C 2.536 177.649 174.990 0.205 0.000 1.453 91 C CA 0.582 59.757 59.018 0.262 0.000 1.779 91 C CB -1.269 26.692 27.740 0.369 0.000 1.779 91 C HN 0.438 nan 8.230 nan 0.000 0.546 92 S N -1.534 114.298 115.700 0.221 0.000 2.575 92 S HA 0.027 4.497 4.470 0.001 0.000 0.215 92 S C 0.462 175.143 174.600 0.134 0.000 0.966 92 S CA 0.120 58.423 58.200 0.171 0.000 0.911 92 S CB -0.310 63.008 63.200 0.196 0.000 0.780 92 S HN 0.723 nan 8.310 nan 0.000 0.514 93 H N 1.163 120.267 119.070 0.057 0.000 2.457 93 H HA 0.253 4.809 4.556 0.001 0.000 0.335 93 H C -2.304 173.051 175.328 0.043 0.000 1.115 93 H CA -1.988 54.085 56.048 0.041 0.000 1.219 93 H CB 2.076 31.854 29.762 0.025 0.000 1.471 93 H HN -0.107 nan 8.280 nan 0.000 0.491 94 P HA -0.072 nan 4.420 nan 0.000 0.216 94 P C -0.292 177.069 177.300 0.102 0.000 1.153 94 P CA 1.418 64.483 63.100 -0.059 0.000 0.848 94 P CB 0.441 32.051 31.700 -0.150 0.000 0.787 95 K N -1.443 119.129 120.400 0.287 0.000 2.865 95 K HA 0.186 4.507 4.320 0.001 0.000 0.259 95 K C -2.988 173.798 176.600 0.310 0.000 1.236 95 K CA -1.437 55.009 56.287 0.265 0.000 1.024 95 K CB 1.171 33.763 32.500 0.153 0.000 1.344 95 K HN -0.107 nan 8.250 nan 0.000 0.558 96 P HA 0.134 nan 4.420 nan 0.000 0.279 96 P C -0.409 176.863 177.300 -0.047 0.000 1.318 96 P CA 0.098 63.104 63.100 -0.157 0.000 0.819 96 P CB 1.195 32.762 31.700 -0.221 0.000 0.927 97 E N 2.377 122.561 120.200 -0.026 0.000 2.256 97 E HA 0.082 4.433 4.350 0.001 0.000 0.198 97 E C 0.691 177.318 176.600 0.045 0.000 0.908 97 E CA 0.096 56.512 56.400 0.027 0.000 0.915 97 E CB 0.447 30.175 29.700 0.045 0.000 0.890 97 E HN 0.299 nan 8.360 nan 0.000 0.484 98 R N 1.414 121.944 120.500 0.050 0.000 2.343 98 R HA 0.397 4.737 4.340 0.001 0.000 0.320 98 R C -1.474 174.953 176.300 0.213 0.000 0.956 98 R CA -0.273 55.917 56.100 0.149 0.000 0.836 98 R CB 1.377 31.738 30.300 0.100 0.000 1.151 98 R HN -0.138 nan 8.270 nan 0.000 0.450 99 V N 5.305 125.345 119.914 0.210 0.000 2.735 99 V HA 0.460 4.580 4.120 0.001 0.000 0.310 99 V C -1.050 174.991 176.094 -0.089 0.000 1.061 99 V CA -0.993 61.333 62.300 0.042 0.000 0.913 99 V CB 1.856 33.631 31.823 -0.079 0.000 1.005 99 V HN 0.570 nan 8.190 nan 0.000 0.428 100 L N 5.483 126.458 121.223 -0.414 0.000 2.346 100 L HA 0.711 5.052 4.340 0.001 0.000 0.276 100 L C -0.818 175.864 176.870 -0.314 0.000 1.006 100 L CA -0.057 54.426 54.840 -0.596 0.000 0.817 100 L CB 1.452 42.813 42.059 -1.163 0.000 1.272 100 L HN 0.572 nan 8.230 nan 0.000 0.421 101 I N 6.084 126.505 120.570 -0.249 0.000 2.410 101 I HA 0.350 4.521 4.170 0.001 0.000 0.286 101 I C -0.832 175.189 176.117 -0.159 0.000 1.009 101 I CA -0.525 60.670 61.300 -0.176 0.000 1.111 101 I CB 1.644 39.546 38.000 -0.163 0.000 1.262 101 I HN 0.475 nan 8.210 nan 0.000 0.443 102 I N 6.049 126.569 120.570 -0.083 0.000 2.325 102 I HA 0.610 4.780 4.170 0.001 0.000 0.291 102 I C 0.974 177.082 176.117 -0.014 0.000 1.019 102 I CA 0.536 61.812 61.300 -0.040 0.000 1.302 102 I CB 0.855 38.901 38.000 0.076 0.000 1.401 102 I HN 0.853 nan 8.210 nan 0.000 0.485 103 G N 4.251 113.019 108.800 -0.053 0.000 2.512 103 G HA2 0.174 4.134 3.960 0.001 0.000 0.240 103 G HA3 0.174 4.134 3.960 0.001 0.000 0.240 103 G C 0.613 175.471 174.900 -0.070 0.000 1.246 103 G CA -0.076 44.995 45.100 -0.047 0.000 0.919 103 G HN 1.721 nan 8.290 nan 0.000 0.577 104 G N -1.030 107.742 108.800 -0.047 0.000 2.249 104 G HA2 0.153 4.114 3.960 0.001 0.000 0.273 104 G HA3 0.153 4.114 3.960 0.001 0.000 0.273 104 G C 1.948 176.784 174.900 -0.108 0.000 1.036 104 G CA 1.251 46.309 45.100 -0.069 0.000 0.824 104 G HN 2.387 nan 8.290 nan 0.000 0.504 105 G N 0.668 109.409 108.800 -0.098 0.000 2.448 105 G HA2 -0.061 3.900 3.960 0.001 0.000 0.219 105 G HA3 -0.061 3.900 3.960 0.001 0.000 0.219 105 G C 1.292 176.129 174.900 -0.105 0.000 1.127 105 G CA 1.551 46.590 45.100 -0.101 0.000 0.766 105 G HN 0.862 nan 8.290 nan 0.000 0.552 106 D N -0.960 119.367 120.400 -0.121 0.000 2.218 106 D HA 0.179 4.819 4.640 0.001 0.000 0.204 106 D C 1.889 178.096 176.300 -0.155 0.000 0.976 106 D CA 1.320 55.233 54.000 -0.145 0.000 0.853 106 D CB -0.398 40.281 40.800 -0.201 0.000 0.939 106 D HN 0.535 nan 8.370 nan 0.000 0.481 107 G N -1.079 107.607 108.800 -0.190 0.000 2.176 107 G HA2 -0.225 3.736 3.960 0.001 0.000 0.232 107 G HA3 -0.225 3.736 3.960 0.001 0.000 0.232 107 G C 1.120 175.853 174.900 -0.278 0.000 0.986 107 G CA 0.325 45.310 45.100 -0.191 0.000 0.643 107 G HN 0.669 nan 8.290 nan 0.000 0.522 108 G N 0.209 108.704 108.800 -0.508 0.000 2.404 108 G HA2 0.072 4.033 3.960 0.001 0.000 0.215 108 G HA3 0.072 4.033 3.960 0.001 0.000 0.215 108 G C 1.783 176.332 174.900 -0.585 0.000 1.174 108 G CA 2.024 46.626 45.100 -0.831 0.000 0.780 108 G HN 0.902 nan 8.290 nan 0.000 0.537 109 V N 0.799 120.409 119.914 -0.506 0.000 2.343 109 V HA -0.131 3.989 4.120 0.001 0.000 0.247 109 V C 2.703 178.663 176.094 -0.225 0.000 1.051 109 V CA 1.598 63.748 62.300 -0.250 0.000 1.036 109 V CB -0.458 31.263 31.823 -0.170 0.000 0.654 109 V HN 0.337 nan 8.190 nan 0.000 0.451 110 L N 0.556 121.651 121.223 -0.213 0.000 2.012 110 L HA -0.204 4.136 4.340 0.001 0.000 0.210 110 L C 2.606 179.381 176.870 -0.158 0.000 1.073 110 L CA 2.258 56.992 54.840 -0.177 0.000 0.748 110 L CB -0.779 41.182 42.059 -0.163 0.000 0.891 110 L HN 0.238 nan 8.230 nan 0.000 0.431 111 R N -0.752 119.654 120.500 -0.156 0.000 2.091 111 R HA -0.186 4.155 4.340 0.001 0.000 0.238 111 R C 2.026 178.254 176.300 -0.119 0.000 1.136 111 R CA 1.748 57.777 56.100 -0.118 0.000 0.959 111 R CB -0.196 30.048 30.300 -0.094 0.000 0.856 111 R HN 0.457 nan 8.270 nan 0.000 0.437 112 E N 0.297 120.412 120.200 -0.143 0.000 2.072 112 E HA -0.130 4.221 4.350 0.001 0.000 0.190 112 E C 2.119 178.617 176.600 -0.170 0.000 0.982 112 E CA 1.448 57.738 56.400 -0.183 0.000 0.803 112 E CB -0.348 29.143 29.700 -0.348 0.000 0.755 112 E HN 0.433 nan 8.360 nan 0.000 0.453 113 V N -0.594 119.222 119.914 -0.162 0.000 2.407 113 V HA -0.165 3.956 4.120 0.001 0.000 0.248 113 V C 2.316 178.400 176.094 -0.017 0.000 1.055 113 V CA 1.306 63.554 62.300 -0.086 0.000 1.049 113 V CB -0.865 30.864 31.823 -0.157 0.000 0.662 113 V HN 0.109 nan 8.190 nan 0.000 0.455 114 L N -0.381 120.791 121.223 -0.085 0.000 2.362 114 L HA -0.007 4.333 4.340 0.001 0.000 0.219 114 L C 3.022 179.813 176.870 -0.133 0.000 1.134 114 L CA 1.194 55.982 54.840 -0.086 0.000 0.807 114 L CB -0.540 41.463 42.059 -0.094 0.000 0.927 114 L HN 0.289 nan 8.230 nan 0.000 0.447 115 R N -0.998 119.342 120.500 -0.266 0.000 2.127 115 R HA -0.073 4.268 4.340 0.001 0.000 0.238 115 R C 0.430 176.335 176.300 -0.659 0.000 1.134 115 R CA 0.542 56.262 56.100 -0.634 0.000 0.975 115 R CB -0.352 29.204 30.300 -1.240 0.000 0.865 115 R HN 0.437 nan 8.270 nan 0.000 0.447 116 H N -0.437 118.438 119.070 -0.325 0.000 2.899 116 H HA 0.014 4.570 4.556 0.001 0.000 0.303 116 H C 1.222 176.567 175.328 0.029 0.000 1.042 116 H CA 0.202 56.244 56.048 -0.010 0.000 1.479 116 H CB 1.341 31.137 29.762 0.057 0.000 1.493 116 H HN 0.289 nan 8.280 nan 0.000 0.534 117 G N 2.457 111.365 108.800 0.180 0.000 2.471 117 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 117 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 117 G C 1.694 176.666 174.900 0.119 0.000 1.125 117 G CA 0.945 46.119 45.100 0.124 0.000 0.775 117 G HN 0.641 nan 8.290 nan 0.000 0.548 118 T N -0.800 113.847 114.554 0.154 0.000 2.867 118 T HA -0.003 4.348 4.350 0.001 0.000 0.268 118 T C 1.170 175.923 174.700 0.089 0.000 1.057 118 T CA 0.384 62.557 62.100 0.121 0.000 1.136 118 T CB -0.380 68.572 68.868 0.140 0.000 0.874 118 T HN -0.055 nan 8.240 nan 0.000 0.466 119 V N 2.963 122.929 119.914 0.086 0.000 2.425 119 V HA 0.071 4.191 4.120 0.001 0.000 0.276 119 V C 1.267 177.392 176.094 0.052 0.000 1.017 119 V CA 0.210 62.539 62.300 0.048 0.000 1.062 119 V CB 0.194 32.029 31.823 0.021 0.000 0.997 119 V HN 0.525 nan 8.190 nan 0.000 0.476 120 E N 2.771 123.011 120.200 0.067 0.000 2.190 120 E HA 0.069 4.419 4.350 0.001 0.000 0.191 120 E C 0.257 176.940 176.600 0.137 0.000 0.978 120 E CA 0.455 56.905 56.400 0.084 0.000 0.839 120 E CB 0.447 30.194 29.700 0.078 0.000 0.787 120 E HN 0.828 nan 8.360 nan 0.000 0.473 121 H N -1.204 117.882 119.070 0.025 0.000 3.038 121 H HA 0.328 4.884 4.556 0.001 0.000 0.362 121 H C -1.977 173.381 175.328 0.050 0.000 1.167 121 H CA -0.975 55.094 56.048 0.035 0.000 1.197 121 H CB 1.829 31.616 29.762 0.041 0.000 1.840 121 H HN 0.038 nan 8.280 nan 0.000 0.540 122 C N 4.730 123.696 119.300 -0.556 0.000 2.431 122 C HA 0.457 4.917 4.460 0.001 0.000 0.321 122 C C -1.235 173.527 174.990 -0.379 0.000 1.202 122 C CA -0.574 58.262 59.018 -0.303 0.000 1.398 122 C CB 0.249 27.860 27.740 -0.215 0.000 2.047 122 C HN 0.808 nan 8.230 nan 0.000 0.465 123 D N 4.374 124.738 120.400 -0.060 0.000 2.232 123 D HA 0.393 5.033 4.640 0.001 0.000 0.242 123 D C -0.606 175.595 176.300 -0.165 0.000 1.093 123 D CA 0.224 54.220 54.000 -0.007 0.000 0.845 123 D CB 1.932 42.892 40.800 0.267 0.000 1.124 123 D HN 0.635 nan 8.370 nan 0.000 0.467 124 L N 2.536 123.640 121.223 -0.198 0.000 2.325 124 L HA 0.408 4.748 4.340 0.001 0.000 0.281 124 L C -1.370 175.327 176.870 -0.287 0.000 1.004 124 L CA -0.645 54.059 54.840 -0.226 0.000 0.823 124 L CB 1.425 43.377 42.059 -0.177 0.000 1.236 124 L HN 0.051 nan 8.230 nan 0.000 0.415 125 V N 4.270 123.978 119.914 -0.343 0.000 2.349 125 V HA 0.424 4.545 4.120 0.001 0.000 0.284 125 V C -0.689 175.261 176.094 -0.241 0.000 1.014 125 V CA -0.593 61.478 62.300 -0.382 0.000 0.826 125 V CB 1.277 32.702 31.823 -0.664 0.000 1.009 125 V HN 0.672 nan 8.190 nan 0.000 0.431 126 D N 3.076 123.357 120.400 -0.198 0.000 2.362 126 D HA 0.377 5.018 4.640 0.001 0.000 0.247 126 D C 0.683 176.857 176.300 -0.211 0.000 1.050 126 D CA -0.538 53.360 54.000 -0.171 0.000 0.839 126 D CB 2.754 43.471 40.800 -0.139 0.000 1.283 126 D HN 0.461 nan 8.370 nan 0.000 0.477 127 I N 1.734 122.136 120.570 -0.281 0.000 2.761 127 I HA -0.089 4.082 4.170 0.001 0.000 0.261 127 I C 0.236 175.949 176.117 -0.674 0.000 1.198 127 I CA 0.703 61.702 61.300 -0.501 0.000 1.482 127 I CB 0.381 38.006 38.000 -0.625 0.000 1.100 127 I HN 0.230 nan 8.210 nan 0.000 0.445 128 D N 0.140 120.314 120.400 -0.377 0.000 2.427 128 D HA 0.206 4.847 4.640 0.001 0.000 0.226 128 D C 0.947 177.225 176.300 -0.037 0.000 1.076 128 D CA -0.090 53.831 54.000 -0.132 0.000 0.849 128 D CB 1.662 42.457 40.800 -0.009 0.000 1.052 128 D HN 0.238 nan 8.370 nan 0.000 0.515 129 G N 2.907 111.722 108.800 0.024 0.000 2.484 129 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 129 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 129 G C 1.147 176.049 174.900 0.004 0.000 1.130 129 G CA 0.303 45.408 45.100 0.009 0.000 0.784 129 G HN 0.515 nan 8.290 nan 0.000 0.543 130 E N -0.109 120.108 120.200 0.029 0.000 2.208 130 E HA 0.046 4.397 4.350 0.001 0.000 0.193 130 E C 1.200 177.756 176.600 -0.073 0.000 0.988 130 E CA -0.295 56.094 56.400 -0.019 0.000 0.828 130 E CB 0.143 29.853 29.700 0.017 0.000 0.763 130 E HN 0.236 nan 8.360 nan 0.000 0.478 134 Q N 0.940 120.676 119.800 -0.105 0.000 2.230 134 Q HA 0.133 4.474 4.340 0.001 0.000 0.202 134 Q C 1.938 177.994 176.000 0.094 0.000 0.963 134 Q CA 1.047 56.814 55.803 -0.060 0.000 0.866 134 Q CB 0.005 28.615 28.738 -0.213 0.000 0.931 134 Q HN 0.074 nan 8.270 nan 0.000 0.452 135 S N 0.949 116.698 115.700 0.082 0.000 2.387 135 S HA -0.067 4.404 4.470 0.001 0.000 0.226 135 S C 1.797 176.467 174.600 0.116 0.000 1.026 135 S CA 0.874 59.183 58.200 0.182 0.000 0.972 135 S CB 0.040 63.274 63.200 0.055 0.000 0.814 135 S HN 0.334 nan 8.310 nan 0.000 0.477 136 K N 1.150 121.557 120.400 0.011 0.000 2.063 136 K HA -0.150 4.171 4.320 0.001 0.000 0.208 136 K C 2.428 178.978 176.600 -0.083 0.000 1.048 136 K CA 1.295 57.565 56.287 -0.028 0.000 0.928 136 K CB -0.127 32.344 32.500 -0.048 0.000 0.713 136 K HN 0.348 nan 8.250 nan 0.000 0.442 137 Q N -0.368 119.328 119.800 -0.174 0.000 2.062 137 Q HA -0.111 4.229 4.340 0.001 0.000 0.196 137 Q C 1.447 177.155 176.000 -0.486 0.000 0.967 137 Q CA 1.138 56.706 55.803 -0.392 0.000 0.832 137 Q CB 0.331 28.696 28.738 -0.621 0.000 0.899 137 Q HN 0.488 nan 8.270 nan 0.000 0.442 138 H N -2.325 116.685 119.070 -0.100 0.000 2.740 138 H HA 0.135 4.691 4.556 0.001 0.000 0.265 138 H C -0.330 174.645 175.328 -0.588 0.000 0.978 138 H CA 0.208 56.071 56.048 -0.309 0.000 1.198 138 H CB 0.675 30.228 29.762 -0.349 0.000 1.467 138 H HN 0.119 nan 8.280 nan 0.000 0.511 139 F N 1.994 121.967 119.950 0.039 0.000 2.564 139 F HA 0.275 4.802 4.527 0.001 0.000 0.329 139 F C -1.802 173.995 175.800 -0.005 0.000 1.458 139 F CA -1.942 56.071 58.000 0.022 0.000 1.117 139 F CB 1.464 40.477 39.000 0.022 0.000 1.383 139 F HN -0.075 nan 8.300 nan 0.000 0.571 140 P HA -0.181 nan 4.420 nan 0.000 0.218 140 P C 1.034 178.365 177.300 0.052 0.000 1.149 140 P CA 1.405 64.527 63.100 0.038 0.000 0.817 140 P CB 0.395 32.092 31.700 -0.005 0.000 0.785 141 Q N -0.629 119.218 119.800 0.078 0.000 2.378 141 Q HA 0.054 4.395 4.340 0.001 0.000 0.205 141 Q C 2.290 178.334 176.000 0.074 0.000 0.954 141 Q CA 0.850 56.696 55.803 0.071 0.000 0.901 141 Q CB -0.345 28.444 28.738 0.086 0.000 0.981 141 Q HN 0.430 nan 8.270 nan 0.000 0.483 142 I N 0.457 121.087 120.570 0.100 0.000 2.628 142 I HA -0.116 4.055 4.170 0.001 0.000 0.255 142 I C 2.020 178.129 176.117 -0.013 0.000 1.119 142 I CA 0.963 62.291 61.300 0.046 0.000 1.448 142 I CB -0.107 37.925 38.000 0.054 0.000 1.133 142 I HN 0.048 nan 8.210 nan 0.000 0.438 143 S N 0.582 116.291 115.700 0.015 0.000 2.562 143 S HA 0.052 4.522 4.470 0.001 0.000 0.221 143 S C 1.891 176.475 174.600 -0.026 0.000 0.975 143 S CA 0.013 58.202 58.200 -0.017 0.000 0.918 143 S CB -0.351 62.853 63.200 0.007 0.000 0.772 143 S HN 0.289 nan 8.310 nan 0.000 0.531 144 R N 1.892 122.383 120.500 -0.015 0.000 2.139 144 R HA -0.122 4.219 4.340 0.001 0.000 0.243 144 R C 2.577 178.855 176.300 -0.036 0.000 1.145 144 R CA 1.730 57.818 56.100 -0.021 0.000 0.976 144 R CB -0.586 29.707 30.300 -0.011 0.000 0.866 144 R HN 0.732 nan 8.270 nan 0.000 0.449 145 S N 0.626 116.296 115.700 -0.051 0.000 2.419 145 S HA -0.103 4.368 4.470 0.001 0.000 0.233 145 S C 1.946 176.502 174.600 -0.073 0.000 1.016 145 S CA 0.863 59.023 58.200 -0.068 0.000 0.974 145 S CB -0.389 62.756 63.200 -0.091 0.000 0.786 145 S HN 0.266 nan 8.310 nan 0.000 0.492 146 L N 0.886 122.067 121.223 -0.070 0.000 2.191 146 L HA 0.019 4.360 4.340 0.001 0.000 0.212 146 L C 2.636 179.472 176.870 -0.056 0.000 1.103 146 L CA 1.107 55.905 54.840 -0.071 0.000 0.769 146 L CB -0.568 41.452 42.059 -0.065 0.000 0.908 146 L HN 0.497 nan 8.230 nan 0.000 0.438 147 A N -1.609 121.184 122.820 -0.045 0.000 2.379 147 A HA -0.000 4.320 4.320 0.001 0.000 0.236 147 A C 0.547 178.113 177.584 -0.031 0.000 1.272 147 A CA -0.260 51.757 52.037 -0.033 0.000 0.886 147 A CB -0.374 18.611 19.000 -0.026 0.000 0.962 147 A HN 0.220 nan 8.150 nan 0.000 0.504 148 D N 0.490 120.865 120.400 -0.042 0.000 2.389 148 D HA 0.135 4.776 4.640 0.001 0.000 0.247 148 D C -1.546 174.736 176.300 -0.030 0.000 1.128 148 D CA -1.453 52.524 54.000 -0.038 0.000 0.884 148 D CB 1.387 42.154 40.800 -0.054 0.000 1.194 148 D HN -0.019 nan 8.370 nan 0.000 0.441 149 P HA -0.122 nan 4.420 nan 0.000 0.216 149 P C 0.927 178.238 177.300 0.018 0.000 1.153 149 P CA 1.247 64.352 63.100 0.008 0.000 0.858 149 P CB 0.192 31.900 31.700 0.013 0.000 0.789 150 R N -1.041 119.455 120.500 -0.007 0.000 2.323 150 R HA 0.234 4.574 4.340 0.001 0.000 0.198 150 R C 0.666 176.855 176.300 -0.184 0.000 0.988 150 R CA 0.042 56.128 56.100 -0.022 0.000 1.041 150 R CB -0.131 30.154 30.300 -0.025 0.000 0.926 150 R HN 0.145 nan 8.270 nan 0.000 0.476 151 A N 0.645 123.372 122.820 -0.155 0.000 2.317 151 A HA 0.450 4.770 4.320 0.001 0.000 0.327 151 A C -0.470 177.036 177.584 -0.130 0.000 1.178 151 A CA -0.291 51.614 52.037 -0.220 0.000 0.817 151 A CB 1.337 20.249 19.000 -0.147 0.000 1.189 151 A HN -0.018 nan 8.150 nan 0.000 0.489 152 T N 2.243 116.715 114.554 -0.136 0.000 2.791 152 T HA 0.467 4.818 4.350 0.001 0.000 0.288 152 T C -0.581 174.097 174.700 -0.037 0.000 0.999 152 T CA -0.193 61.917 62.100 0.017 0.000 0.952 152 T CB 0.841 69.832 68.868 0.205 0.000 0.938 152 T HN 0.423 nan 8.240 nan 0.000 0.444 153 V N 5.566 125.452 119.914 -0.047 0.000 2.370 153 V HA 0.485 4.606 4.120 0.001 0.000 0.279 153 V C 0.379 176.429 176.094 -0.073 0.000 1.029 153 V CA -0.754 61.497 62.300 -0.081 0.000 0.870 153 V CB 0.954 32.731 31.823 -0.076 0.000 0.984 153 V HN 0.685 nan 8.190 nan 0.000 0.451 154 R N 3.113 123.540 120.500 -0.122 0.000 2.514 154 R HA 0.655 4.996 4.340 0.001 0.000 0.301 154 R C -1.215 175.010 176.300 -0.125 0.000 0.962 154 R CA -0.782 55.251 56.100 -0.112 0.000 0.882 154 R CB 2.404 32.610 30.300 -0.156 0.000 1.143 154 R HN 0.502 nan 8.270 nan 0.000 0.452 155 V N 2.830 122.699 119.914 -0.075 0.000 2.304 155 V HA 0.586 4.707 4.120 0.001 0.000 0.262 155 V C 0.405 176.459 176.094 -0.066 0.000 1.061 155 V CA -0.152 62.103 62.300 -0.075 0.000 0.872 155 V CB 0.814 32.619 31.823 -0.030 0.000 1.077 155 V HN 1.035 nan 8.190 nan 0.000 0.480 156 G N 3.098 111.827 108.800 -0.117 0.000 2.451 156 G HA2 0.371 4.332 3.960 0.001 0.000 0.292 156 G HA3 0.371 4.332 3.960 0.001 0.000 0.292 156 G C -1.816 173.009 174.900 -0.125 0.000 1.427 156 G CA -0.752 44.296 45.100 -0.085 0.000 0.792 156 G HN 0.417 nan 8.290 nan 0.000 0.498 157 D N -0.334 120.022 120.400 -0.073 0.000 2.390 157 D HA 0.418 5.059 4.640 0.001 0.000 0.249 157 D C 1.574 177.861 176.300 -0.022 0.000 1.144 157 D CA 0.793 54.748 54.000 -0.076 0.000 0.880 157 D CB 1.368 42.148 40.800 -0.033 0.000 1.182 157 D HN 0.515 nan 8.370 nan 0.000 0.451 158 G N 2.953 111.711 108.800 -0.070 0.000 2.448 158 G HA2 -0.158 3.802 3.960 0.001 0.000 0.218 158 G HA3 -0.158 3.802 3.960 0.001 0.000 0.218 158 G C 1.449 176.378 174.900 0.049 0.000 1.135 158 G CA 0.204 45.306 45.100 0.002 0.000 0.784 158 G HN 0.478 nan 8.290 nan 0.000 0.543 159 L N 1.429 122.565 121.223 -0.145 0.000 2.017 159 L HA 0.038 4.378 4.340 0.001 0.000 0.208 159 L C 3.245 180.147 176.870 0.053 0.000 1.073 159 L CA 1.924 56.710 54.840 -0.090 0.000 0.745 159 L CB -0.801 41.117 42.059 -0.234 0.000 0.894 159 L HN 0.256 nan 8.230 nan 0.000 0.432 160 A N -1.511 121.338 122.820 0.049 0.000 1.930 160 A HA -0.235 4.086 4.320 0.001 0.000 0.217 160 A C 2.276 179.926 177.584 0.109 0.000 1.175 160 A CA 1.437 53.517 52.037 0.071 0.000 0.627 160 A CB -0.903 18.138 19.000 0.068 0.000 0.815 160 A HN 0.379 nan 8.150 nan 0.000 0.443 161 F N 1.167 121.122 119.950 0.009 0.000 2.102 161 F HA -0.183 4.345 4.527 0.001 0.000 0.298 161 F C 2.366 178.193 175.800 0.045 0.000 1.105 161 F CA 2.224 60.240 58.000 0.026 0.000 1.239 161 F CB -0.275 38.736 39.000 0.018 0.000 0.991 161 F HN 0.122 nan 8.300 nan 0.000 0.474 162 V N -0.952 119.044 119.914 0.136 0.000 2.626 162 V HA -0.169 3.952 4.120 0.001 0.000 0.252 162 V C 2.418 178.488 176.094 -0.040 0.000 1.067 162 V CA 1.983 64.303 62.300 0.033 0.000 1.081 162 V CB -1.106 30.762 31.823 0.076 0.000 0.686 162 V HN 0.399 nan 8.190 nan 0.000 0.468 163 R N 0.032 120.526 120.500 -0.011 0.000 2.115 163 R HA -0.062 4.278 4.340 0.001 0.000 0.230 163 R C 2.215 178.479 176.300 -0.060 0.000 1.111 163 R CA 1.719 57.806 56.100 -0.020 0.000 0.976 163 R CB -0.058 30.249 30.300 0.011 0.000 0.870 163 R HN 0.665 nan 8.270 nan 0.000 0.445 164 Q N -0.929 118.808 119.800 -0.106 0.000 2.319 164 Q HA 0.102 4.443 4.340 0.001 0.000 0.202 164 Q C -0.435 175.440 176.000 -0.209 0.000 0.896 164 Q CA 0.115 55.838 55.803 -0.133 0.000 0.942 164 Q CB 1.444 30.114 28.738 -0.114 0.000 1.083 164 Q HN 0.056 nan 8.270 nan 0.000 0.510 165 T N 3.040 117.439 114.554 -0.260 0.000 2.832 165 T HA 0.247 4.598 4.350 0.001 0.000 0.296 165 T C -2.293 172.321 174.700 -0.144 0.000 0.968 165 T CA -1.294 60.652 62.100 -0.257 0.000 1.107 165 T CB 0.959 69.688 68.868 -0.231 0.000 0.916 165 T HN -0.033 nan 8.240 nan 0.000 0.517 166 P HA 0.209 nan 4.420 nan 0.000 0.273 166 P C -0.474 176.773 177.300 -0.089 0.000 1.250 166 P CA -0.573 62.464 63.100 -0.104 0.000 0.793 166 P CB 0.374 32.008 31.700 -0.108 0.000 1.011 167 D N 0.660 121.017 120.400 -0.071 0.000 2.423 167 D HA 0.034 4.674 4.640 0.001 0.000 0.238 167 D C 0.280 176.542 176.300 -0.063 0.000 1.142 167 D CA 0.551 54.516 54.000 -0.058 0.000 0.884 167 D CB -0.470 40.299 40.800 -0.052 0.000 1.199 167 D HN 0.304 nan 8.370 nan 0.000 0.438 168 N N 0.931 119.605 118.700 -0.043 0.000 2.714 168 N HA -0.166 4.575 4.740 0.001 0.000 0.253 168 N C 0.205 175.666 175.510 -0.081 0.000 1.024 168 N CA 0.683 53.710 53.050 -0.038 0.000 0.726 168 N CB -1.299 37.168 38.487 -0.034 0.000 0.908 168 N HN 0.405 nan 8.380 nan 0.000 0.542 169 T N -1.795 112.681 114.554 -0.130 0.000 3.004 169 T HA 0.050 4.400 4.350 0.001 0.000 0.243 169 T C 0.478 174.948 174.700 -0.382 0.000 1.020 169 T CA 0.838 62.740 62.100 -0.330 0.000 1.145 169 T CB 0.117 68.654 68.868 -0.552 0.000 0.876 169 T HN 0.301 nan 8.240 nan 0.000 0.449 170 Y N 1.445 121.751 120.300 0.011 0.000 2.457 170 Y HA 0.393 4.944 4.550 0.001 0.000 0.333 170 Y C 0.973 176.869 175.900 -0.006 0.000 1.119 170 Y CA -1.472 56.633 58.100 0.008 0.000 1.143 170 Y CB 0.999 39.472 38.460 0.020 0.000 1.230 170 Y HN -0.040 nan 8.280 nan 0.000 0.469 171 D N 0.593 121.056 120.400 0.105 0.000 2.216 171 D HA 0.069 4.710 4.640 0.001 0.000 0.208 171 D C -0.393 175.818 176.300 -0.148 0.000 0.960 171 D CA 1.172 55.114 54.000 -0.097 0.000 0.861 171 D CB 0.604 41.158 40.800 -0.411 0.000 0.985 171 D HN 0.153 nan 8.370 nan 0.000 0.493 172 V N 1.099 120.964 119.914 -0.082 0.000 2.760 172 V HA 0.325 4.445 4.120 0.001 0.000 0.309 172 V C -0.388 175.663 176.094 -0.071 0.000 1.077 172 V CA -0.874 61.383 62.300 -0.072 0.000 0.910 172 V CB 2.940 34.676 31.823 -0.145 0.000 1.008 172 V HN -0.279 nan 8.190 nan 0.000 0.424 173 V N 5.551 125.431 119.914 -0.057 0.000 2.378 173 V HA 0.523 4.644 4.120 0.001 0.000 0.288 173 V C -0.328 175.718 176.094 -0.079 0.000 1.016 173 V CA -0.313 61.922 62.300 -0.108 0.000 0.840 173 V CB 1.577 33.359 31.823 -0.069 0.000 0.994 173 V HN 0.704 nan 8.190 nan 0.000 0.431 174 I N 5.929 126.439 120.570 -0.101 0.000 2.330 174 I HA 0.447 4.617 4.170 0.001 0.000 0.289 174 I C -0.313 175.791 176.117 -0.021 0.000 1.001 174 I CA -0.310 60.946 61.300 -0.074 0.000 1.193 174 I CB 1.574 39.504 38.000 -0.117 0.000 1.345 174 I HN 0.456 nan 8.210 nan 0.000 0.461 175 I N 5.691 126.291 120.570 0.049 0.000 2.310 175 I HA 0.103 4.273 4.170 0.001 0.000 0.287 175 I C 0.132 176.320 176.117 0.118 0.000 1.073 175 I CA -0.051 61.335 61.300 0.143 0.000 1.216 175 I CB 0.496 38.670 38.000 0.290 0.000 1.415 175 I HN 0.511 nan 8.210 nan 0.000 0.480 176 D N 4.973 125.426 120.400 0.090 0.000 3.057 176 D HA 0.090 4.730 4.640 0.001 0.000 0.246 176 D C -0.233 176.127 176.300 0.100 0.000 1.238 176 D CA 0.248 54.320 54.000 0.121 0.000 0.949 176 D CB 0.255 41.111 40.800 0.094 0.000 1.086 176 D HN 0.423 nan 8.370 nan 0.000 0.487 177 T N -0.046 114.555 114.554 0.078 0.000 4.054 177 T HA 0.150 4.501 4.350 0.001 0.000 0.353 177 T C 0.072 174.679 174.700 -0.155 0.000 0.979 177 T CA -0.534 61.548 62.100 -0.030 0.000 1.047 177 T CB 0.432 69.291 68.868 -0.015 0.000 1.121 177 T HN -0.022 nan 8.240 nan 0.000 0.469 189 G N 0.521 109.550 108.800 0.381 0.000 2.582 189 G HA2 0.299 4.259 3.960 0.001 0.000 0.232 189 G HA3 0.299 4.259 3.960 0.001 0.000 0.232 189 G C 1.027 176.347 174.900 0.700 0.000 1.458 189 G CA 0.344 45.684 45.100 0.400 0.000 1.062 189 G HN 0.404 nan 8.290 nan 0.000 0.566 190 E N -0.991 119.560 120.200 0.585 0.000 2.158 190 E HA 0.135 4.486 4.350 0.001 0.000 0.191 190 E C 2.317 179.124 176.600 0.346 0.000 0.982 190 E CA 0.963 57.711 56.400 0.579 0.000 0.823 190 E CB -0.246 29.714 29.700 0.432 0.000 0.766 190 E HN 0.329 nan 8.360 nan 0.000 0.468 191 A N 1.023 124.006 122.820 0.272 0.000 1.972 191 A HA -0.129 4.192 4.320 0.001 0.000 0.219 191 A C 1.967 179.658 177.584 0.178 0.000 1.169 191 A CA 1.258 53.401 52.037 0.177 0.000 0.635 191 A CB -0.837 18.247 19.000 0.140 0.000 0.810 191 A HN 0.480 nan 8.150 nan 0.000 0.446 192 F N -0.693 119.304 119.950 0.079 0.000 2.084 192 F HA -0.110 4.417 4.527 0.001 0.000 0.296 192 F C 1.998 177.760 175.800 -0.063 0.000 1.111 192 F CA 1.456 59.414 58.000 -0.070 0.000 1.224 192 F CB -0.517 38.345 39.000 -0.230 0.000 0.991 192 F HN 0.270 nan 8.300 nan 0.000 0.471 193 Y N 0.452 120.731 120.300 -0.035 0.000 2.373 193 Y HA -0.070 4.480 4.550 0.001 0.000 0.293 193 Y C 2.326 178.187 175.900 -0.064 0.000 1.129 193 Y CA 0.927 58.971 58.100 -0.094 0.000 1.226 193 Y CB -0.441 38.091 38.460 0.120 0.000 1.000 193 Y HN -0.086 nan 8.280 nan 0.000 0.549 194 K N 0.310 120.750 120.400 0.066 0.000 2.057 194 K HA -0.157 4.163 4.320 0.001 0.000 0.207 194 K C 1.381 177.935 176.600 -0.078 0.000 1.049 194 K CA 1.364 57.633 56.287 -0.029 0.000 0.931 194 K CB -0.432 32.067 32.500 -0.002 0.000 0.714 194 K HN 0.362 nan 8.250 nan 0.000 0.440 195 D N 0.433 120.777 120.400 -0.094 0.000 2.117 195 D HA -0.108 4.533 4.640 0.001 0.000 0.198 195 D C 2.020 178.237 176.300 -0.140 0.000 0.982 195 D CA 0.772 54.705 54.000 -0.112 0.000 0.828 195 D CB -0.053 40.687 40.800 -0.100 0.000 0.967 195 D HN -0.105 nan 8.370 nan 0.000 0.464 196 V N 1.268 121.037 119.914 -0.243 0.000 2.343 196 V HA -0.217 3.904 4.120 0.001 0.000 0.247 196 V C 2.502 178.632 176.094 0.060 0.000 1.051 196 V CA 1.021 63.237 62.300 -0.140 0.000 1.036 196 V CB -0.433 31.234 31.823 -0.260 0.000 0.654 196 V HN 0.132 nan 8.190 nan 0.000 0.451 197 L N 1.289 122.510 121.223 -0.005 0.000 2.017 197 L HA -0.181 4.160 4.340 0.001 0.000 0.208 197 L C 2.747 179.514 176.870 -0.171 0.000 1.073 197 L CA 2.282 56.942 54.840 -0.301 0.000 0.745 197 L CB -0.711 40.907 42.059 -0.735 0.000 0.894 197 L HN 0.466 nan 8.230 nan 0.000 0.432 198 R N 0.395 120.820 120.500 -0.124 0.000 2.090 198 R HA -0.072 4.269 4.340 0.001 0.000 0.228 198 R C 2.230 178.506 176.300 -0.040 0.000 1.110 198 R CA 1.794 57.843 56.100 -0.085 0.000 0.973 198 R CB -1.213 29.040 30.300 -0.078 0.000 0.869 198 R HN 0.623 nan 8.270 nan 0.000 0.440 199 I N -0.534 120.032 120.570 -0.008 0.000 2.830 199 I HA 0.088 4.259 4.170 0.001 0.000 0.263 199 I C 0.416 176.592 176.117 0.098 0.000 1.230 199 I CA 0.269 61.596 61.300 0.045 0.000 1.480 199 I CB -0.116 37.949 38.000 0.108 0.000 1.095 199 I HN -0.009 nan 8.210 nan 0.000 0.455 200 L N 2.254 123.533 121.223 0.093 0.000 2.417 200 L HA 0.250 4.590 4.340 0.001 0.000 0.268 200 L C 0.551 177.465 176.870 0.073 0.000 1.158 200 L CA -0.090 54.824 54.840 0.123 0.000 0.819 200 L CB 0.750 42.904 42.059 0.158 0.000 1.112 200 L HN 0.126 nan 8.230 nan 0.000 0.458 201 K N 3.047 123.502 120.400 0.091 0.000 2.120 201 K HA 0.138 4.459 4.320 0.001 0.000 0.245 201 K C -1.555 175.089 176.600 0.074 0.000 1.024 201 K CA -1.327 55.000 56.287 0.067 0.000 0.906 201 K CB 0.368 32.917 32.500 0.081 0.000 1.051 201 K HN 0.271 nan 8.250 nan 0.000 0.491 202 P HA -0.184 nan 4.420 nan 0.000 0.216 202 P C -0.198 177.125 177.300 0.039 0.000 1.150 202 P CA 1.438 64.553 63.100 0.025 0.000 0.843 202 P CB 0.208 31.913 31.700 0.009 0.000 0.787 203 D N -0.920 119.510 120.400 0.051 0.000 2.460 203 D HA 0.141 4.782 4.640 0.001 0.000 0.229 203 D C 1.073 177.444 176.300 0.118 0.000 1.170 203 D CA 0.158 54.165 54.000 0.011 0.000 0.827 203 D CB -0.376 40.353 40.800 -0.118 0.000 0.973 203 D HN 0.067 nan 8.370 nan 0.000 0.496 204 G N 0.600 109.522 108.800 0.204 0.000 2.483 204 G HA2 0.344 4.305 3.960 0.001 0.000 0.248 204 G HA3 0.344 4.305 3.960 0.001 0.000 0.248 204 G C -0.005 175.054 174.900 0.265 0.000 1.248 204 G CA -0.267 45.002 45.100 0.282 0.000 0.838 204 G HN 0.061 nan 8.290 nan 0.000 0.566 205 I N 1.016 121.740 120.570 0.255 0.000 2.436 205 I HA 0.251 4.422 4.170 0.001 0.000 0.289 205 I C 0.371 176.538 176.117 0.082 0.000 1.010 205 I CA -0.742 60.658 61.300 0.167 0.000 1.098 205 I CB 1.144 39.248 38.000 0.173 0.000 1.266 205 I HN 0.611 nan 8.210 nan 0.000 0.434 206 c N 6.511 125.116 118.600 0.009 0.000 2.358 206 c HA 0.786 5.357 4.570 0.001 0.000 0.342 206 c C 0.045 174.090 174.090 -0.075 0.000 1.234 206 c CA -0.535 55.751 56.329 -0.072 0.000 1.969 206 c CB 0.621 42.962 42.510 -0.281 0.000 2.346 206 c HN 0.965 nan 8.230 nan 0.000 0.525 207 C N 6.666 125.938 119.300 -0.047 0.000 2.482 207 C HA 0.800 5.261 4.460 0.001 0.000 0.317 207 C C -0.852 174.139 174.990 0.001 0.000 1.197 207 C CA -0.149 58.844 59.018 -0.042 0.000 1.432 207 C CB 0.807 28.504 27.740 -0.072 0.000 2.062 207 C HN 1.058 nan 8.230 nan 0.000 0.471 208 N N 2.580 121.292 118.700 0.021 0.000 2.284 208 N HA 0.422 5.162 4.740 0.001 0.000 0.289 208 N C -1.257 174.277 175.510 0.040 0.000 1.179 208 N CA -0.337 52.767 53.050 0.091 0.000 0.774 208 N CB 2.170 40.784 38.487 0.211 0.000 1.548 208 N HN 0.851 nan 8.380 nan 0.000 0.473 209 Q N 0.887 120.732 119.800 0.075 0.000 2.293 209 Q HA 0.531 4.871 4.340 0.001 0.000 0.263 209 Q C 0.384 176.423 176.000 0.064 0.000 1.002 209 Q CA -0.679 55.170 55.803 0.075 0.000 0.910 209 Q CB 0.590 29.441 28.738 0.188 0.000 1.185 209 Q HN 0.531 nan 8.270 nan 0.000 0.401 210 G N 2.477 111.299 108.800 0.037 0.000 2.522 210 G HA2 0.278 4.239 3.960 0.001 0.000 0.304 210 G HA3 0.278 4.239 3.960 0.001 0.000 0.304 210 G C -0.381 174.592 174.900 0.121 0.000 1.210 210 G CA -0.663 44.516 45.100 0.132 0.000 0.960 210 G HN 0.662 nan 8.290 nan 0.000 0.497 211 E N -0.416 119.879 120.200 0.158 0.000 2.385 211 E HA 0.254 4.605 4.350 0.001 0.000 0.254 211 E C 0.203 176.886 176.600 0.138 0.000 1.228 211 E CA -0.363 56.108 56.400 0.118 0.000 0.956 211 E CB 1.110 30.870 29.700 0.101 0.000 1.116 211 E HN 0.293 nan 8.360 nan 0.000 0.507 212 S N 0.237 116.028 115.700 0.153 0.000 2.548 212 S HA 0.103 4.573 4.470 0.001 0.000 0.277 212 S C 1.449 176.120 174.600 0.117 0.000 1.315 212 S CA -0.557 57.760 58.200 0.195 0.000 1.050 212 S CB -0.019 63.405 63.200 0.373 0.000 0.918 212 S HN 0.494 nan 8.310 nan 0.000 0.497 213 I N 1.732 122.308 120.570 0.009 0.000 2.830 213 I HA 0.058 4.229 4.170 0.001 0.000 0.263 213 I C 1.201 177.267 176.117 -0.085 0.000 1.230 213 I CA 0.571 61.756 61.300 -0.192 0.000 1.480 213 I CB -0.245 37.488 38.000 -0.445 0.000 1.095 213 I HN 0.595 nan 8.210 nan 0.000 0.455 214 W N 1.636 123.081 121.300 0.241 0.000 2.587 214 W HA 0.142 4.802 4.660 0.001 0.000 0.307 214 W C 2.226 178.865 176.519 0.200 0.000 1.138 214 W CA 0.151 57.633 57.345 0.228 0.000 1.450 214 W CB -0.457 29.135 29.460 0.220 0.000 1.149 214 W HN 0.113 nan 8.180 nan 0.000 0.512 215 L N -1.712 119.799 121.223 0.479 0.000 2.558 215 L HA 0.295 4.636 4.340 0.001 0.000 0.225 215 L C -0.178 176.834 176.870 0.236 0.000 1.128 215 L CA 1.524 56.594 54.840 0.384 0.000 0.868 215 L CB -0.482 41.842 42.059 0.442 0.000 1.006 215 L HN -0.149 nan 8.230 nan 0.000 0.454 216 D N -0.881 119.634 120.400 0.191 0.000 3.449 216 D HA 0.099 4.740 4.640 0.001 0.000 0.262 216 D C 0.616 176.953 176.300 0.062 0.000 1.343 216 D CA -0.149 53.920 54.000 0.115 0.000 0.787 216 D CB 0.228 41.095 40.800 0.111 0.000 1.412 216 D HN 0.056 nan 8.370 nan 0.000 0.652 217 L N 0.955 122.210 121.223 0.053 0.000 2.131 217 L HA 0.009 4.350 4.340 0.001 0.000 0.210 217 L C 1.612 178.480 176.870 -0.004 0.000 1.092 217 L CA 1.979 56.815 54.840 -0.007 0.000 0.759 217 L CB 0.112 42.203 42.059 0.054 0.000 0.903 217 L HN 0.051 nan 8.230 nan 0.000 0.435 218 E N -0.455 119.763 120.200 0.029 0.000 2.106 218 E HA -0.186 4.165 4.350 0.001 0.000 0.192 218 E C 2.138 178.748 176.600 0.017 0.000 0.984 218 E CA 1.301 57.719 56.400 0.030 0.000 0.806 218 E CB -0.380 29.338 29.700 0.030 0.000 0.750 218 E HN 0.517 nan 8.360 nan 0.000 0.458 219 L N 0.175 121.406 121.223 0.014 0.000 2.217 219 L HA -0.063 4.277 4.340 0.001 0.000 0.211 219 L C 1.869 178.740 176.870 0.002 0.000 1.107 219 L CA 0.773 55.618 54.840 0.008 0.000 0.783 219 L CB 0.005 42.074 42.059 0.018 0.000 0.919 219 L HN 0.163 nan 8.230 nan 0.000 0.442 220 I N -0.321 120.235 120.570 -0.023 0.000 2.179 220 I HA -0.299 3.872 4.170 0.001 0.000 0.242 220 I C 2.298 178.389 176.117 -0.042 0.000 1.088 220 I CA 1.404 62.669 61.300 -0.057 0.000 1.357 220 I CB -0.323 37.544 38.000 -0.222 0.000 1.051 220 I HN 0.291 nan 8.210 nan 0.000 0.409 221 E N 0.859 121.037 120.200 -0.036 0.000 2.051 221 E HA -0.152 4.199 4.350 0.001 0.000 0.192 221 E C 1.018 177.641 176.600 0.038 0.000 0.991 221 E CA 0.921 57.325 56.400 0.008 0.000 0.799 221 E CB -0.005 29.730 29.700 0.058 0.000 0.748 221 E HN 0.427 nan 8.360 nan 0.000 0.449 225 R N 0.094 120.643 120.500 0.082 0.000 2.073 225 R HA 0.083 4.424 4.340 0.001 0.000 0.229 225 R C 2.144 178.502 176.300 0.097 0.000 1.120 225 R CA 1.767 57.915 56.100 0.080 0.000 0.967 225 R CB -0.518 29.831 30.300 0.081 0.000 0.862 225 R HN 0.488 nan 8.270 nan 0.000 0.436 226 F N 1.139 121.080 119.950 -0.014 0.000 2.126 226 F HA -0.178 4.349 4.527 0.001 0.000 0.299 226 F C 1.721 177.503 175.800 -0.031 0.000 1.096 226 F CA 1.532 59.520 58.000 -0.020 0.000 1.255 226 F CB -0.190 38.787 39.000 -0.039 0.000 0.997 226 F HN -0.026 nan 8.300 nan 0.000 0.479 227 I N 0.140 120.577 120.570 -0.222 0.000 2.286 227 I HA -0.259 3.912 4.170 0.001 0.000 0.248 227 I C 2.637 178.734 176.117 -0.033 0.000 1.115 227 I CA 1.187 62.327 61.300 -0.267 0.000 1.392 227 I CB -0.453 37.436 38.000 -0.184 0.000 1.065 227 I HN 0.115 nan 8.210 nan 0.000 0.418 228 R N 0.384 120.880 120.500 -0.007 0.000 2.075 228 R HA -0.123 4.218 4.340 0.001 0.000 0.232 228 R C 2.118 178.416 176.300 -0.003 0.000 1.126 228 R CA 0.989 57.114 56.100 0.042 0.000 0.963 228 R CB -0.112 30.210 30.300 0.038 0.000 0.858 228 R HN 0.305 nan 8.270 nan 0.000 0.435 229 E N -0.111 120.059 120.200 -0.050 0.000 2.204 229 E HA -0.096 4.254 4.350 0.001 0.000 0.194 229 E C 1.824 178.358 176.600 -0.109 0.000 0.989 229 E CA 1.160 57.525 56.400 -0.059 0.000 0.824 229 E CB -0.182 29.499 29.700 -0.031 0.000 0.756 229 E HN 0.280 nan 8.360 nan 0.000 0.477 230 T N -0.758 113.678 114.554 -0.195 0.000 2.833 230 T HA -0.028 4.323 4.350 0.001 0.000 0.269 230 T C 1.440 176.043 174.700 -0.162 0.000 1.054 230 T CA 1.591 63.572 62.100 -0.199 0.000 1.135 230 T CB 0.021 68.743 68.868 -0.244 0.000 0.869 230 T HN 0.456 nan 8.240 nan 0.000 0.466 231 G N -0.322 108.394 108.800 -0.141 0.000 2.935 231 G HA2 -0.030 3.930 3.960 0.001 0.000 0.213 231 G HA3 -0.030 3.930 3.960 0.001 0.000 0.213 231 G C -0.013 174.764 174.900 -0.205 0.000 0.984 231 G CA -0.867 44.118 45.100 -0.193 0.000 0.790 231 G HN 0.370 nan 8.290 nan 0.000 0.538 232 F N 1.795 121.712 119.950 -0.054 0.000 2.529 232 F HA 0.516 5.044 4.527 0.001 0.000 0.365 232 F C 1.832 177.617 175.800 -0.025 0.000 1.102 232 F CA 0.559 58.541 58.000 -0.030 0.000 1.271 232 F CB 1.244 40.231 39.000 -0.023 0.000 1.120 232 F HN 0.143 nan 8.300 nan 0.000 0.579 233 A N 2.372 125.289 122.820 0.163 0.000 1.877 233 A HA 0.003 4.324 4.320 0.001 0.000 0.216 233 A C 0.884 178.516 177.584 0.080 0.000 1.186 233 A CA 1.591 53.679 52.037 0.084 0.000 0.620 233 A CB -0.505 18.530 19.000 0.059 0.000 0.822 233 A HN 0.681 nan 8.150 nan 0.000 0.443 234 S N -2.633 113.124 115.700 0.096 0.000 2.564 234 S HA 0.622 5.093 4.470 0.001 0.000 0.274 234 S C -1.106 173.520 174.600 0.044 0.000 1.124 234 S CA -0.227 58.006 58.200 0.055 0.000 0.869 234 S CB 1.644 64.859 63.200 0.025 0.000 1.105 234 S HN 1.130 nan 8.310 nan 0.000 0.472 235 V N 1.710 121.641 119.914 0.028 0.000 2.733 235 V HA 0.667 4.788 4.120 0.001 0.000 0.306 235 V C -1.905 174.220 176.094 0.053 0.000 1.084 235 V CA -0.235 62.076 62.300 0.018 0.000 0.905 235 V CB 1.890 33.714 31.823 0.001 0.000 1.010 235 V HN 1.007 nan 8.190 nan 0.000 0.424 236 Q N 4.579 124.437 119.800 0.096 0.000 2.347 236 Q HA 0.351 4.692 4.340 0.001 0.000 0.271 236 Q C -1.642 174.557 176.000 0.331 0.000 1.064 236 Q CA -0.423 55.498 55.803 0.197 0.000 0.800 236 Q CB 2.765 31.563 28.738 0.099 0.000 1.304 236 Q HN 0.874 nan 8.270 nan 0.000 0.438 237 Y N 1.194 121.588 120.300 0.158 0.000 2.350 237 Y HA 0.534 5.085 4.550 0.001 0.000 0.340 237 Y C -0.749 175.088 175.900 -0.105 0.000 1.006 237 Y CA -0.466 57.645 58.100 0.019 0.000 1.166 237 Y CB 0.925 39.349 38.460 -0.060 0.000 1.168 237 Y HN 0.661 nan 8.280 nan 0.000 0.502 238 A N 7.176 129.534 122.820 -0.771 0.000 2.304 238 A HA 0.604 4.924 4.320 0.001 0.000 0.323 238 A C -1.528 175.529 177.584 -0.879 0.000 1.195 238 A CA -0.656 50.744 52.037 -1.062 0.000 0.826 238 A CB 0.881 19.099 19.000 -1.304 0.000 1.184 238 A HN 0.792 nan 8.150 nan 0.000 0.496 242 V N 4.708 124.654 119.914 0.054 0.000 2.326 242 V HA 0.196 4.317 4.120 0.001 0.000 0.281 242 V C -1.533 174.618 176.094 0.096 0.000 1.015 242 V CA -1.338 60.956 62.300 -0.010 0.000 0.823 242 V CB 1.688 33.461 31.823 -0.083 0.000 1.009 242 V HN 0.595 nan 8.190 nan 0.000 0.436 243 P HA -0.107 nan 4.420 nan 0.000 0.220 243 P C 1.378 178.822 177.300 0.239 0.000 1.148 243 P CA 1.339 64.579 63.100 0.233 0.000 0.803 243 P CB 0.115 32.012 31.700 0.328 0.000 0.782 244 T N -5.658 109.013 114.554 0.194 0.000 3.067 244 T HA -0.063 4.287 4.350 0.001 0.000 0.261 244 T C 0.724 175.442 174.700 0.029 0.000 1.110 244 T CA -0.084 62.051 62.100 0.059 0.000 1.113 244 T CB -1.006 67.856 68.868 -0.011 0.000 0.917 244 T HN -0.063 nan 8.240 nan 0.000 0.499 245 Y N 3.150 123.428 120.300 -0.037 0.000 2.346 245 Y HA 0.288 4.838 4.550 0.001 0.000 0.330 245 Y C -1.474 174.401 175.900 -0.043 0.000 1.178 245 Y CA -2.259 55.814 58.100 -0.045 0.000 1.331 245 Y CB 1.013 39.455 38.460 -0.031 0.000 1.253 245 Y HN -0.085 nan 8.280 nan 0.000 0.529 246 P HA -0.334 nan 4.420 nan 0.000 0.222 246 P C 1.043 178.241 177.300 -0.170 0.000 1.157 246 P CA 2.887 65.802 63.100 -0.308 0.000 0.905 246 P CB -0.196 31.248 31.700 -0.427 0.000 0.792 247 C N -4.541 114.769 119.300 0.016 0.000 2.855 247 C HA 0.749 5.209 4.460 0.001 0.000 0.279 247 C C 1.734 176.775 174.990 0.085 0.000 1.270 247 C CA -0.165 58.860 59.018 0.012 0.000 1.702 247 C CB -0.943 26.875 27.740 0.130 0.000 1.949 247 C HN 0.478 nan 8.230 nan 0.000 0.618 248 G N 1.550 110.444 108.800 0.157 0.000 2.155 248 G HA2 -0.115 3.845 3.960 0.001 0.000 0.257 248 G HA3 -0.115 3.845 3.960 0.001 0.000 0.257 248 G C 0.045 175.054 174.900 0.181 0.000 0.983 248 G CA 0.707 45.906 45.100 0.164 0.000 0.676 248 G HN 1.920 nan 8.290 nan 0.000 0.528 249 S N -1.263 114.561 115.700 0.206 0.000 2.599 249 S HA 0.684 5.155 4.470 0.001 0.000 0.269 249 S C -0.554 174.037 174.600 -0.014 0.000 1.135 249 S CA -0.354 57.910 58.200 0.108 0.000 1.027 249 S CB 1.760 65.072 63.200 0.186 0.000 1.129 249 S HN 0.984 nan 8.310 nan 0.000 0.458 250 I N 2.495 122.918 120.570 -0.246 0.000 3.204 250 I HA 0.891 5.061 4.170 0.001 0.000 0.313 250 I C 0.687 176.681 176.117 -0.205 0.000 1.082 250 I CA -0.290 60.763 61.300 -0.411 0.000 1.033 250 I CB 1.770 39.357 38.000 -0.689 0.000 1.304 250 I HN 0.940 nan 8.210 nan 0.000 0.536 251 G N 0.297 108.973 108.800 -0.206 0.000 2.921 251 G HA2 0.551 4.511 3.960 0.001 0.000 0.291 251 G HA3 0.551 4.511 3.960 0.001 0.000 0.291 251 G C -1.588 173.049 174.900 -0.438 0.000 1.370 251 G CA -0.315 44.494 45.100 -0.486 0.000 0.847 251 G HN 0.519 nan 8.290 nan 0.000 0.532 252 T N -0.198 113.963 114.554 -0.655 0.000 3.032 252 T HA 0.504 4.854 4.350 0.001 0.000 0.312 252 T C -1.087 173.424 174.700 -0.315 0.000 1.078 252 T CA -0.457 61.426 62.100 -0.361 0.000 1.028 252 T CB 0.951 69.633 68.868 -0.310 0.000 1.091 252 T HN 0.402 nan 8.240 nan 0.000 0.457 253 L N 4.760 125.923 121.223 -0.099 0.000 2.278 253 L HA 0.512 4.853 4.340 0.001 0.000 0.287 253 L C -0.206 176.658 176.870 -0.010 0.000 1.072 253 L CA -0.819 54.021 54.840 -0.000 0.000 0.819 253 L CB 1.340 43.434 42.059 0.057 0.000 1.176 253 L HN 0.389 nan 8.230 nan 0.000 0.435 254 V N 3.331 123.273 119.914 0.047 0.000 2.318 254 V HA 0.198 4.319 4.120 0.001 0.000 0.271 254 V C 0.144 176.243 176.094 0.008 0.000 1.030 254 V CA -0.590 61.739 62.300 0.050 0.000 0.844 254 V CB 0.763 32.685 31.823 0.165 0.000 1.015 254 V HN 0.842 nan 8.190 nan 0.000 0.460 255 c N 3.017 121.565 118.600 -0.088 0.000 2.364 255 c HA 0.790 5.361 4.570 0.001 0.000 0.356 255 c C 0.667 174.719 174.090 -0.064 0.000 1.201 255 c CA -0.699 55.526 56.329 -0.174 0.000 2.227 255 c CB 1.039 43.208 42.510 -0.569 0.000 2.387 255 c HN 0.724 nan 8.230 nan 0.000 0.546 256 S N -0.012 115.720 115.700 0.053 0.000 2.561 256 S HA 0.353 4.824 4.470 0.001 0.000 0.303 256 S C 0.572 175.351 174.600 0.298 0.000 1.110 256 S CA -0.597 57.692 58.200 0.148 0.000 1.034 256 S CB 1.022 64.270 63.200 0.080 0.000 1.010 256 S HN 0.876 nan 8.310 nan 0.000 0.482 257 K N 3.043 123.633 120.400 0.317 0.000 2.076 257 K HA 0.096 4.417 4.320 0.001 0.000 0.204 257 K C 0.522 177.175 176.600 0.088 0.000 1.051 257 K CA 0.858 57.275 56.287 0.216 0.000 0.949 257 K CB -0.067 32.515 32.500 0.137 0.000 0.726 257 K HN 0.377 nan 8.250 nan 0.000 0.443 258 K N 0.998 121.441 120.400 0.072 0.000 2.295 258 K HA 0.201 4.521 4.320 0.001 0.000 0.270 258 K C -1.134 175.482 176.600 0.027 0.000 1.011 258 K CA -0.053 56.252 56.287 0.029 0.000 0.953 258 K CB 1.242 33.748 32.500 0.010 0.000 0.956 258 K HN 0.237 nan 8.250 nan 0.000 0.477 259 A N 2.273 125.100 122.820 0.011 0.000 2.302 259 A HA 0.548 4.869 4.320 0.001 0.000 0.285 259 A C 0.632 178.216 177.584 -0.001 0.000 1.105 259 A CA -0.020 52.021 52.037 0.008 0.000 0.816 259 A CB 0.003 19.004 19.000 0.002 0.000 1.067 259 A HN 1.223 nan 8.150 nan 0.000 0.489 260 G N -0.356 108.443 108.800 -0.003 0.000 2.248 260 G HA2 0.125 4.086 3.960 0.001 0.000 0.263 260 G HA3 0.125 4.086 3.960 0.001 0.000 0.263 260 G C -0.043 174.848 174.900 -0.015 0.000 1.082 260 G CA 0.351 45.446 45.100 -0.010 0.000 0.863 260 G HN 2.228 nan 8.290 nan 0.000 0.495 261 V N -2.829 117.076 119.914 -0.015 0.000 2.577 261 V HA 0.782 4.903 4.120 0.001 0.000 0.303 261 V C -0.680 175.394 176.094 -0.033 0.000 1.042 261 V CA -1.282 61.004 62.300 -0.022 0.000 0.872 261 V CB 2.341 34.154 31.823 -0.017 0.000 0.998 261 V HN 0.190 nan 8.190 nan 0.000 0.423 262 D N 3.497 123.869 120.400 -0.047 0.000 2.443 262 D HA 0.375 5.016 4.640 0.001 0.000 0.221 262 D C 1.004 177.245 176.300 -0.098 0.000 1.097 262 D CA -0.024 53.930 54.000 -0.078 0.000 0.865 262 D CB 1.809 42.567 40.800 -0.070 0.000 1.034 262 D HN 0.662 nan 8.370 nan 0.000 0.511 263 V N 1.866 121.697 119.914 -0.139 0.000 3.217 263 V HA -0.062 4.059 4.120 0.001 0.000 0.264 263 V C 1.833 177.765 176.094 -0.270 0.000 1.135 263 V CA 1.659 63.887 62.300 -0.120 0.000 1.142 263 V CB -1.134 30.636 31.823 -0.089 0.000 0.754 263 V HN 0.611 nan 8.190 nan 0.000 0.484 264 T N -1.871 112.364 114.554 -0.531 0.000 2.995 264 T HA 0.039 4.389 4.350 0.001 0.000 0.269 264 T C 0.777 175.459 174.700 -0.030 0.000 1.091 264 T CA 0.625 62.322 62.100 -0.672 0.000 1.128 264 T CB -0.352 68.220 68.868 -0.492 0.000 0.891 264 T HN 0.610 nan 8.240 nan 0.000 0.492 265 K N 2.289 122.658 120.400 -0.053 0.000 2.274 265 K HA 0.455 4.775 4.320 0.001 0.000 0.262 265 K C -3.063 173.430 176.600 -0.177 0.000 0.961 265 K CA -2.581 53.668 56.287 -0.063 0.000 0.833 265 K CB 1.748 34.215 32.500 -0.054 0.000 1.102 265 K HN 0.016 nan 8.250 nan 0.000 0.436 266 P HA -0.082 nan 4.420 nan 0.000 0.261 266 P C 0.290 177.507 177.300 -0.137 0.000 1.203 266 P CA -0.134 62.730 63.100 -0.393 0.000 0.767 266 P CB 0.460 31.948 31.700 -0.352 0.000 0.785 267 L N 4.833 126.017 121.223 -0.065 0.000 2.046 267 L HA -0.058 4.283 4.340 0.001 0.000 0.208 267 L C 0.597 177.465 176.870 -0.004 0.000 1.077 267 L CA 1.768 56.595 54.840 -0.022 0.000 0.747 267 L CB -0.227 41.832 42.059 0.001 0.000 0.896 267 L HN 0.248 nan 8.230 nan 0.000 0.432 268 R N 1.072 121.587 120.500 0.026 0.000 2.371 268 R HA 0.376 4.717 4.340 0.001 0.000 0.312 268 R C -2.369 173.957 176.300 0.044 0.000 0.980 268 R CA -1.977 54.150 56.100 0.045 0.000 0.867 268 R CB 0.732 31.087 30.300 0.092 0.000 1.163 268 R HN 0.096 nan 8.270 nan 0.000 0.492 269 P HA -0.059 nan 4.420 nan 0.000 0.267 269 P C 0.786 178.084 177.300 -0.003 0.000 1.205 269 P CA -0.072 63.022 63.100 -0.010 0.000 0.765 269 P CB 1.357 33.033 31.700 -0.041 0.000 0.828 270 V N 2.817 122.746 119.914 0.025 0.000 2.913 270 V HA -0.196 3.925 4.120 0.001 0.000 0.260 270 V C 1.853 177.819 176.094 -0.213 0.000 1.098 270 V CA 1.823 64.083 62.300 -0.066 0.000 1.121 270 V CB -0.969 30.896 31.823 0.071 0.000 0.714 270 V HN 0.419 nan 8.190 nan 0.000 0.487 271 E N 0.351 120.468 120.200 -0.139 0.000 2.204 271 E HA -0.087 4.264 4.350 0.001 0.000 0.195 271 E C 0.880 177.395 176.600 -0.143 0.000 0.990 271 E CA 0.848 57.161 56.400 -0.145 0.000 0.821 271 E CB -0.205 29.434 29.700 -0.102 0.000 0.750 271 E HN 0.673 nan 8.360 nan 0.000 0.477 275 F N 0.694 120.608 119.950 -0.061 0.000 2.771 275 F HA 0.593 5.121 4.527 0.001 0.000 0.299 275 F C 1.732 177.484 175.800 -0.080 0.000 1.177 275 F CA 0.341 58.300 58.000 -0.068 0.000 1.450 275 F CB -0.995 37.955 39.000 -0.084 0.000 1.114 275 F HN 0.018 nan 8.300 nan 0.000 0.587 276 A N 1.519 124.015 122.820 -0.541 0.000 1.948 276 A HA -0.229 4.092 4.320 0.001 0.000 0.220 276 A C 2.180 179.684 177.584 -0.133 0.000 1.177 276 A CA 1.859 53.666 52.037 -0.384 0.000 0.636 276 A CB -0.679 18.113 19.000 -0.347 0.000 0.815 276 A HN 0.530 nan 8.150 nan 0.000 0.449 277 K N -0.561 119.785 120.400 -0.091 0.000 2.487 277 K HA 0.008 4.329 4.320 0.001 0.000 0.192 277 K C 0.364 176.958 176.600 -0.010 0.000 1.027 277 K CA 0.779 57.038 56.287 -0.046 0.000 1.054 277 K CB 0.085 32.558 32.500 -0.046 0.000 0.824 277 K HN 0.372 nan 8.250 nan 0.000 0.510 278 D N 0.437 120.856 120.400 0.031 0.000 2.346 278 D HA 0.036 4.677 4.640 0.001 0.000 0.206 278 D C 0.375 176.707 176.300 0.054 0.000 1.001 278 D CA 0.329 54.360 54.000 0.052 0.000 0.871 278 D CB 0.215 41.074 40.800 0.099 0.000 0.943 278 D HN 0.070 nan 8.370 nan 0.000 0.518 279 L N 0.653 121.925 121.223 0.082 0.000 2.439 279 L HA 0.188 4.528 4.340 0.001 0.000 0.269 279 L C 1.386 178.271 176.870 0.024 0.000 1.179 279 L CA 0.075 54.981 54.840 0.110 0.000 0.828 279 L CB 0.909 43.074 42.059 0.177 0.000 1.106 279 L HN -0.254 nan 8.230 nan 0.000 0.467 280 K N 0.979 121.362 120.400 -0.028 0.000 2.354 280 K HA 0.030 4.350 4.320 0.001 0.000 0.194 280 K C 0.382 177.005 176.600 0.038 0.000 1.038 280 K CA 0.393 56.526 56.287 -0.258 0.000 1.052 280 K CB 0.590 32.476 32.500 -1.024 0.000 0.861 280 K HN 0.544 nan 8.250 nan 0.000 0.535 281 Y N -1.008 119.405 120.300 0.187 0.000 3.116 281 Y HA 0.159 4.709 4.550 0.001 0.000 0.220 281 Y C -0.232 175.805 175.900 0.229 0.000 0.965 281 Y CA -0.720 57.562 58.100 0.304 0.000 1.476 281 Y CB 0.455 39.202 38.460 0.479 0.000 1.493 281 Y HN -0.103 nan 8.280 nan 0.000 0.423 282 Y N 3.747 124.275 120.300 0.381 0.000 2.425 282 Y HA 0.397 4.948 4.550 0.001 0.000 0.331 282 Y C -0.627 175.329 175.900 0.093 0.000 1.157 282 Y CA 0.207 58.466 58.100 0.266 0.000 1.372 282 Y CB 0.331 39.010 38.460 0.365 0.000 1.253 282 Y HN 0.443 nan 8.280 nan 0.000 0.536 283 D N 0.853 120.886 120.400 -0.611 0.000 2.692 283 D HA 0.181 4.822 4.640 0.001 0.000 0.303 283 D C 0.032 175.929 176.300 -0.673 0.000 1.278 283 D CA -0.591 53.085 54.000 -0.539 0.000 0.852 283 D CB 0.894 41.554 40.800 -0.234 0.000 1.375 283 D HN 0.357 nan 8.370 nan 0.000 0.453 284 S N -0.890 114.603 115.700 -0.344 0.000 2.383 284 S HA -0.080 4.390 4.470 0.001 0.000 0.229 284 S C 0.809 175.336 174.600 -0.122 0.000 1.030 284 S CA 0.927 59.004 58.200 -0.205 0.000 1.002 284 S CB -0.363 62.763 63.200 -0.124 0.000 0.829 284 S HN 0.357 nan 8.310 nan 0.000 0.467 288 K N 1.014 121.641 120.400 0.377 0.000 2.032 288 K HA -0.039 4.282 4.320 0.001 0.000 0.209 288 K C 2.062 178.814 176.600 0.253 0.000 1.048 288 K CA 1.473 57.947 56.287 0.311 0.000 0.927 288 K CB -0.145 32.442 32.500 0.146 0.000 0.712 288 K HN 0.325 nan 8.250 nan 0.000 0.441 289 A N 1.489 124.394 122.820 0.142 0.000 1.969 289 A HA -0.162 4.159 4.320 0.001 0.000 0.218 289 A C 2.189 179.808 177.584 0.057 0.000 1.169 289 A CA 1.924 54.017 52.037 0.093 0.000 0.635 289 A CB -0.661 18.375 19.000 0.060 0.000 0.810 289 A HN 0.415 nan 8.150 nan 0.000 0.445 290 S N -0.737 114.956 115.700 -0.011 0.000 2.419 290 S HA -0.142 4.329 4.470 0.001 0.000 0.235 290 S C 1.354 175.752 174.600 -0.336 0.000 1.019 290 S CA 1.409 59.476 58.200 -0.222 0.000 0.982 290 S CB -0.759 62.200 63.200 -0.402 0.000 0.789 290 S HN 0.414 nan 8.310 nan 0.000 0.490 291 F N 2.198 122.144 119.950 -0.006 0.000 2.797 291 F HA 0.501 5.029 4.527 0.001 0.000 0.302 291 F C 1.390 177.196 175.800 0.009 0.000 1.130 291 F CA -0.167 57.834 58.000 0.001 0.000 1.387 291 F CB -0.282 38.727 39.000 0.014 0.000 1.107 291 F HN 0.225 nan 8.300 nan 0.000 0.577 292 A N 1.946 124.843 122.820 0.129 0.000 2.350 292 A HA 0.557 4.877 4.320 0.001 0.000 0.293 292 A C -0.241 177.354 177.584 0.018 0.000 1.231 292 A CA -0.231 51.849 52.037 0.073 0.000 0.883 292 A CB -0.322 18.719 19.000 0.069 0.000 1.133 292 A HN 0.269 nan 8.150 nan 0.000 0.533 293 L N 3.483 124.692 121.223 -0.022 0.000 2.334 293 L HA 0.447 4.788 4.340 0.001 0.000 0.272 293 L C -2.071 174.702 176.870 -0.162 0.000 1.020 293 L CA -2.262 52.508 54.840 -0.116 0.000 0.812 293 L CB 1.354 43.300 42.059 -0.187 0.000 1.264 293 L HN 0.427 nan 8.230 nan 0.000 0.439 294 P HA 0.073 nan 4.420 nan 0.000 0.266 294 P C 0.402 177.539 177.300 -0.272 0.000 1.193 294 P CA -0.132 62.840 63.100 -0.213 0.000 0.770 294 P CB 0.564 32.088 31.700 -0.293 0.000 0.836 295 R N 1.304 121.766 120.500 -0.064 0.000 2.119 295 R HA -0.200 4.141 4.340 0.001 0.000 0.246 295 R C 2.084 178.377 176.300 -0.011 0.000 1.146 295 R CA 1.996 58.090 56.100 -0.011 0.000 0.962 295 R CB -0.745 29.597 30.300 0.070 0.000 0.863 295 R HN 0.633 nan 8.270 nan 0.000 0.442 296 F N -1.157 118.784 119.950 -0.014 0.000 2.333 296 F HA 0.036 4.564 4.527 0.001 0.000 0.300 296 F C 1.628 177.433 175.800 0.009 0.000 1.083 296 F CA 0.977 58.973 58.000 -0.006 0.000 1.395 296 F CB -0.206 38.764 39.000 -0.050 0.000 1.056 296 F HN -0.134 nan 8.300 nan 0.000 0.529 297 A N 0.191 122.494 122.820 -0.860 0.000 2.431 297 A HA 0.267 4.587 4.320 0.001 0.000 0.239 297 A C 2.143 179.359 177.584 -0.613 0.000 1.230 297 A CA -0.193 51.362 52.037 -0.803 0.000 0.928 297 A CB -0.676 17.642 19.000 -1.136 0.000 1.006 297 A HN 0.382 nan 8.150 nan 0.000 0.520 298 R N 0.752 121.049 120.500 -0.339 0.000 2.096 298 R HA -0.199 4.142 4.340 0.001 0.000 0.235 298 R C 2.061 178.256 176.300 -0.174 0.000 1.127 298 R CA 1.889 57.870 56.100 -0.198 0.000 0.968 298 R CB -0.520 29.736 30.300 -0.073 0.000 0.861 298 R HN 0.859 nan 8.270 nan 0.000 0.440 299 H N -0.267 118.750 119.070 -0.087 0.000 2.492 299 H HA -0.142 4.414 4.556 0.001 0.000 0.296 299 H C 1.946 177.244 175.328 -0.051 0.000 1.095 299 H CA 1.419 57.435 56.048 -0.053 0.000 1.281 299 H CB -0.614 29.122 29.762 -0.042 0.000 1.374 299 H HN 0.309 nan 8.280 nan 0.000 0.545 300 I N 1.347 121.609 120.570 -0.515 0.000 2.208 300 I HA -0.273 3.898 4.170 0.001 0.000 0.245 300 I C 1.607 177.665 176.117 -0.099 0.000 1.097 300 I CA 1.495 62.615 61.300 -0.299 0.000 1.363 300 I CB -0.214 37.539 38.000 -0.412 0.000 1.051 300 I HN 0.211 nan 8.210 nan 0.000 0.413 301 N N -0.002 118.655 118.700 -0.073 0.000 2.356 301 N HA 0.038 4.779 4.740 0.001 0.000 0.178 301 N C 0.036 175.551 175.510 0.009 0.000 1.075 301 N CA 0.102 53.158 53.050 0.010 0.000 0.889 301 N CB -0.146 38.379 38.487 0.062 0.000 0.999 301 N HN 0.231 nan 8.380 nan 0.000 0.464 302 N N 0.000 118.700 118.700 0.001 0.000 1.763 302 N HA 0.000 4.741 4.740 0.001 0.000 0.220 302 N CA 0.000 53.061 53.050 0.018 0.000 0.885 302 N CB 0.000 38.501 38.487 0.024 0.000 1.341 302 N HN 0.000 nan 8.380 nan 0.000 0.667