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 1ryn_1_A DATA FIRST_RESID 1 DATA SEQUENCE EYTPWLIAGL GNPGNKYYGT RHNVGFEMVD RIAAEEGITM NTNQFKSLLG DATA SEQUENCE TGSIGEVPVL VVKPQSYMNY SGEAIGPLAA YYQVPLRHIL LIYDDTSLPN DATA SEQUENCE GVLRLQKKXX XXRHNGLQNV IEHLDGRREF PRLSIGIGSP PGKMDPRAFL DATA SEQUENCE LQKFSSEERV QIDTALEQGV DAVRTLVLKG FSGSTERFNL VQKLEHHH 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.707 176.600 0.178 0.000 1.382 1 E CA 0.000 56.467 56.400 0.112 0.000 0.976 1 E CB 0.000 29.757 29.700 0.094 0.000 0.812 2 Y N 2.059 122.383 120.300 0.041 0.000 2.804 2 Y HA 0.518 5.067 4.550 -0.001 0.000 0.330 2 Y C 0.082 176.020 175.900 0.062 0.000 1.092 2 Y CA -0.063 58.067 58.100 0.050 0.000 1.315 2 Y CB 0.801 39.286 38.460 0.041 0.000 1.188 2 Y HN 0.061 nan 8.280 nan 0.000 0.512 3 T N 5.364 119.751 114.554 -0.278 0.000 3.226 3 T HA 0.340 4.689 4.350 -0.000 0.000 0.378 3 T C -2.885 171.681 174.700 -0.224 0.000 1.380 3 T CA -1.719 60.236 62.100 -0.242 0.000 1.396 3 T CB 0.708 69.571 68.868 -0.008 0.000 1.044 3 T HN 0.282 nan 8.240 nan 0.000 0.586 4 P HA 0.295 nan 4.420 nan 0.000 0.272 4 P C -0.845 176.430 177.300 -0.042 0.000 1.240 4 P CA -0.465 62.509 63.100 -0.211 0.000 0.791 4 P CB 0.871 32.409 31.700 -0.269 0.000 0.978 5 W N 0.154 121.367 121.300 -0.144 0.000 2.627 5 W HA 0.470 5.130 4.660 -0.000 0.000 0.339 5 W C -0.469 176.001 176.519 -0.082 0.000 1.058 5 W CA -0.479 56.803 57.345 -0.104 0.000 1.223 5 W CB 1.316 30.677 29.460 -0.167 0.000 1.389 5 W HN 0.101 nan 8.180 nan 0.000 0.541 6 L N 5.797 127.126 121.223 0.177 0.000 2.294 6 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 6 L C -1.272 175.678 176.870 0.132 0.000 1.015 6 L CA -0.784 54.104 54.840 0.080 0.000 0.831 6 L CB 0.516 42.582 42.059 0.012 0.000 1.217 6 L HN 0.234 nan 8.230 nan 0.000 0.420 7 I N 5.190 125.817 120.570 0.094 0.000 2.306 7 I HA 0.449 4.618 4.170 -0.000 0.000 0.288 7 I C 0.497 176.653 176.117 0.065 0.000 1.036 7 I CA -0.741 60.615 61.300 0.094 0.000 1.221 7 I CB 0.958 38.986 38.000 0.047 0.000 1.385 7 I HN 0.589 nan 8.210 nan 0.000 0.472 8 A N 4.854 127.725 122.820 0.086 0.000 2.343 8 A HA 0.888 5.207 4.320 -0.000 0.000 0.316 8 A C 0.129 177.788 177.584 0.125 0.000 1.104 8 A CA -0.480 51.608 52.037 0.085 0.000 0.768 8 A CB 1.257 20.297 19.000 0.067 0.000 1.213 8 A HN 0.724 nan 8.150 nan 0.000 0.456 9 G N 1.113 110.009 108.800 0.159 0.000 2.416 9 G HA2 0.578 4.538 3.960 -0.000 0.000 0.329 9 G HA3 0.578 4.538 3.960 -0.000 0.000 0.329 9 G C -0.523 174.555 174.900 0.297 0.000 1.173 9 G CA -0.628 44.600 45.100 0.213 0.000 0.929 9 G HN 0.707 nan 8.290 nan 0.000 0.475 10 L N 0.830 122.150 121.223 0.162 0.000 2.375 10 L HA 0.891 5.231 4.340 -0.000 0.000 0.268 10 L C 0.870 177.438 176.870 -0.504 0.000 1.058 10 L CA -0.392 54.438 54.840 -0.016 0.000 0.803 10 L CB 1.663 43.706 42.059 -0.026 0.000 1.212 10 L HN 0.836 nan 8.230 nan 0.000 0.451 11 G N 0.577 108.810 108.800 -0.944 0.000 2.315 11 G HA2 0.124 4.084 3.960 -0.000 0.000 0.294 11 G HA3 0.124 4.084 3.960 -0.000 0.000 0.294 11 G C -2.027 172.165 174.900 -1.181 0.000 1.300 11 G CA -0.757 43.437 45.100 -1.510 0.000 0.843 11 G HN 0.424 nan 8.290 nan 0.000 0.527 12 N N 1.562 119.659 118.700 -1.005 0.000 2.342 12 N HA 0.593 5.332 4.740 -0.000 0.000 0.293 12 N C -2.784 172.453 175.510 -0.453 0.000 1.026 12 N CA -0.989 51.501 53.050 -0.933 0.000 0.857 12 N CB 2.552 40.071 38.487 -1.613 0.000 1.256 12 N HN 0.301 nan 8.380 nan 0.000 0.484 13 P HA 0.361 nan 4.420 nan 0.000 0.277 13 P C 0.092 177.529 177.300 0.229 0.000 1.240 13 P CA 0.188 63.344 63.100 0.094 0.000 0.798 13 P CB 0.789 32.478 31.700 -0.019 0.000 0.979 14 G N 1.456 110.424 108.800 0.280 0.000 2.770 14 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 14 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 14 G C 0.576 175.607 174.900 0.218 0.000 1.180 14 G CA -0.416 44.832 45.100 0.247 0.000 0.767 14 G HN 0.519 nan 8.290 nan 0.000 0.646 15 N N 0.046 118.810 118.700 0.107 0.000 2.242 15 N HA -0.229 4.510 4.740 -0.000 0.000 0.191 15 N C 2.224 177.760 175.510 0.043 0.000 1.005 15 N CA 1.606 54.690 53.050 0.055 0.000 0.877 15 N CB -0.078 38.400 38.487 -0.016 0.000 0.983 15 N HN 0.547 nan 8.380 nan 0.000 0.439 16 K N 0.135 120.488 120.400 -0.079 0.000 2.148 16 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 16 K C 0.849 177.215 176.600 -0.391 0.000 1.050 16 K CA 1.280 57.383 56.287 -0.307 0.000 0.942 16 K CB -0.341 31.855 32.500 -0.506 0.000 0.724 16 K HN 0.471 nan 8.250 nan 0.000 0.446 17 Y N -0.540 119.829 120.300 0.116 0.000 2.458 17 Y HA 0.099 4.648 4.550 -0.001 0.000 0.256 17 Y C 0.625 176.598 175.900 0.122 0.000 1.159 17 Y CA -1.260 56.892 58.100 0.087 0.000 1.261 17 Y CB -0.506 37.977 38.460 0.038 0.000 1.119 17 Y HN 0.009 nan 8.280 nan 0.000 0.524 18 Y N 1.363 121.750 120.300 0.146 0.000 2.729 18 Y HA 0.319 4.869 4.550 -0.001 0.000 0.331 18 Y C 1.317 177.275 175.900 0.097 0.000 1.208 18 Y CA 0.694 58.870 58.100 0.126 0.000 1.521 18 Y CB 0.176 38.696 38.460 0.101 0.000 1.233 18 Y HN 0.410 nan 8.280 nan 0.000 0.539 19 G N 3.184 111.707 108.800 -0.462 0.000 2.176 19 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 19 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 19 G C 0.218 175.057 174.900 -0.101 0.000 0.979 19 G CA 0.308 45.196 45.100 -0.354 0.000 0.641 19 G HN 1.112 nan 8.290 nan 0.000 0.530 20 T N -1.973 112.544 114.554 -0.062 0.000 2.868 20 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 20 T C 1.498 176.081 174.700 -0.195 0.000 1.028 20 T CA 0.316 62.340 62.100 -0.127 0.000 1.059 20 T CB 1.320 70.172 68.868 -0.026 0.000 0.991 20 T HN 0.296 nan 8.240 nan 0.000 0.531 21 R N -0.226 119.961 120.500 -0.523 0.000 2.103 21 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 21 R C 2.189 178.429 176.300 -0.100 0.000 1.142 21 R CA 1.685 57.374 56.100 -0.686 0.000 0.960 21 R CB -0.658 29.050 30.300 -0.986 0.000 0.858 21 R HN 0.716 nan 8.270 nan 0.000 0.439 22 H N 0.355 119.321 119.070 -0.174 0.000 2.491 22 H HA 0.012 4.567 4.556 -0.001 0.000 0.290 22 H C 1.081 176.356 175.328 -0.087 0.000 1.050 22 H CA 1.011 57.011 56.048 -0.080 0.000 1.309 22 H CB -0.039 29.664 29.762 -0.099 0.000 1.392 22 H HN 0.055 nan 8.280 nan 0.000 0.554 23 N N -0.498 118.181 118.700 -0.035 0.000 2.398 23 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 23 N C 1.845 177.366 175.510 0.018 0.000 1.122 23 N CA 0.178 53.150 53.050 -0.131 0.000 0.866 23 N CB 0.021 38.481 38.487 -0.044 0.000 0.970 23 N HN 0.128 nan 8.380 nan 0.000 0.462 24 V N 0.222 120.195 119.914 0.099 0.000 2.317 24 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 24 V C 2.066 178.220 176.094 0.101 0.000 1.065 24 V CA 2.374 64.759 62.300 0.140 0.000 1.049 24 V CB -0.878 31.074 31.823 0.215 0.000 0.651 24 V HN 0.417 nan 8.190 nan 0.000 0.450 25 G N -1.508 107.336 108.800 0.073 0.000 2.450 25 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.220 25 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.220 25 G C 1.428 176.468 174.900 0.234 0.000 1.130 25 G CA 0.933 46.098 45.100 0.108 0.000 0.760 25 G HN 0.501 nan 8.290 nan 0.000 0.557 26 F N 1.207 121.166 119.950 0.014 0.000 2.206 26 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 26 F C 2.641 178.452 175.800 0.018 0.000 1.090 26 F CA 0.628 58.635 58.000 0.012 0.000 1.323 26 F CB -0.632 38.373 39.000 0.009 0.000 1.028 26 F HN 0.285 nan 8.300 nan 0.000 0.492 27 E N -0.476 119.855 120.200 0.219 0.000 2.058 27 E HA -0.306 4.043 4.350 -0.000 0.000 0.194 27 E C 2.147 178.791 176.600 0.073 0.000 0.997 27 E CA 1.679 58.146 56.400 0.113 0.000 0.801 27 E CB -0.375 29.367 29.700 0.069 0.000 0.746 27 E HN 0.274 nan 8.360 nan 0.000 0.450 28 M N 0.745 120.388 119.600 0.073 0.000 2.080 28 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 28 M C 2.279 178.603 176.300 0.040 0.000 1.068 28 M CA 1.223 56.550 55.300 0.044 0.000 1.109 28 M CB -0.279 32.345 32.600 0.039 0.000 1.342 28 M HN 0.001 nan 8.290 nan 0.000 0.405 29 V N 0.541 120.492 119.914 0.062 0.000 2.407 29 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 29 V C 1.560 177.655 176.094 0.002 0.000 1.055 29 V CA 2.458 64.777 62.300 0.032 0.000 1.049 29 V CB -0.755 31.095 31.823 0.045 0.000 0.662 29 V HN 0.524 nan 8.190 nan 0.000 0.455 30 D N -0.444 119.960 120.400 0.006 0.000 2.178 30 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 30 D C 2.223 178.524 176.300 0.001 0.000 0.980 30 D CA 1.350 55.347 54.000 -0.005 0.000 0.842 30 D CB -0.265 40.544 40.800 0.015 0.000 0.948 30 D HN 0.379 nan 8.370 nan 0.000 0.472 31 R N 0.719 121.224 120.500 0.008 0.000 2.066 31 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 31 R C 2.221 178.516 176.300 -0.010 0.000 1.131 31 R CA 0.886 56.986 56.100 0.001 0.000 0.955 31 R CB -0.637 29.665 30.300 0.002 0.000 0.851 31 R HN 0.124 nan 8.270 nan 0.000 0.432 32 I N 0.721 121.283 120.570 -0.012 0.000 2.142 32 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 32 I C 2.445 178.545 176.117 -0.027 0.000 1.078 32 I CA 1.498 62.783 61.300 -0.025 0.000 1.343 32 I CB -0.537 37.445 38.000 -0.030 0.000 1.046 32 I HN 0.330 nan 8.210 nan 0.000 0.405 33 A N 0.827 123.633 122.820 -0.024 0.000 1.892 33 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 33 A C 2.552 180.123 177.584 -0.021 0.000 1.188 33 A CA 2.374 54.396 52.037 -0.025 0.000 0.631 33 A CB -1.152 17.831 19.000 -0.027 0.000 0.822 33 A HN 0.453 nan 8.150 nan 0.000 0.447 34 A N -0.196 122.614 122.820 -0.016 0.000 1.851 34 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 34 A C 1.926 179.501 177.584 -0.015 0.000 1.195 34 A CA 1.792 53.822 52.037 -0.012 0.000 0.622 34 A CB -0.727 18.270 19.000 -0.005 0.000 0.831 34 A HN 0.615 nan 8.150 nan 0.000 0.444 35 E N -0.129 120.061 120.200 -0.018 0.000 2.070 35 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 35 E C 1.562 178.147 176.600 -0.026 0.000 1.004 35 E CA 1.365 57.752 56.400 -0.022 0.000 0.805 35 E CB -0.338 29.346 29.700 -0.026 0.000 0.744 35 E HN 0.626 nan 8.360 nan 0.000 0.451 36 E N -0.414 119.768 120.200 -0.030 0.000 2.511 36 E HA 0.016 4.365 4.350 -0.000 0.000 0.196 36 E C 1.169 177.755 176.600 -0.023 0.000 1.066 36 E CA 0.630 57.011 56.400 -0.031 0.000 0.871 36 E CB 0.248 29.924 29.700 -0.040 0.000 0.863 36 E HN 0.423 nan 8.360 nan 0.000 0.520 37 G N 1.944 110.733 108.800 -0.018 0.000 2.176 37 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 37 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 37 G C 0.203 175.096 174.900 -0.012 0.000 1.024 37 G CA 0.179 45.272 45.100 -0.013 0.000 0.755 37 G HN 0.279 nan 8.290 nan 0.000 0.507 38 I N 1.849 122.410 120.570 -0.015 0.000 2.312 38 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 38 I C 1.069 177.178 176.117 -0.014 0.000 1.031 38 I CA -0.039 61.253 61.300 -0.014 0.000 1.293 38 I CB 1.471 39.460 38.000 -0.019 0.000 1.403 38 I HN 0.234 nan 8.210 nan 0.000 0.484 39 T N 5.741 120.290 114.554 -0.009 0.000 2.817 39 T HA 0.468 4.817 4.350 -0.000 0.000 0.293 39 T C 0.046 174.740 174.700 -0.011 0.000 0.964 39 T CA -0.782 61.312 62.100 -0.010 0.000 1.085 39 T CB 0.655 69.520 68.868 -0.005 0.000 0.921 39 T HN 0.497 nan 8.240 nan 0.000 0.502 40 M N 4.961 124.548 119.600 -0.021 0.000 3.347 40 M HA 0.321 4.801 4.480 -0.000 0.000 0.260 40 M C 0.537 176.824 176.300 -0.020 0.000 1.362 40 M CA -0.378 54.907 55.300 -0.026 0.000 1.497 40 M CB -0.509 32.061 32.600 -0.050 0.000 1.080 40 M HN 0.687 nan 8.290 nan 0.000 0.592 41 N N -0.089 118.607 118.700 -0.006 0.000 2.368 41 N HA 0.011 4.751 4.740 -0.000 0.000 0.178 41 N C -0.012 175.501 175.510 0.004 0.000 1.021 41 N CA 0.433 53.481 53.050 -0.002 0.000 0.875 41 N CB 0.463 38.952 38.487 0.004 0.000 1.020 41 N HN 0.404 nan 8.380 nan 0.000 0.433 42 T N 1.291 115.855 114.554 0.017 0.000 2.866 42 T HA -0.039 4.311 4.350 -0.000 0.000 0.293 42 T C -0.100 174.617 174.700 0.028 0.000 1.005 42 T CA 0.361 62.479 62.100 0.031 0.000 1.162 42 T CB 0.002 68.908 68.868 0.064 0.000 0.968 42 T HN 0.206 nan 8.240 nan 0.000 0.530 43 N N 3.706 122.414 118.700 0.013 0.000 2.518 43 N HA 0.229 4.969 4.740 -0.000 0.000 0.254 43 N C -0.933 174.558 175.510 -0.032 0.000 0.979 43 N CA -0.638 52.413 53.050 0.002 0.000 0.930 43 N CB 0.665 39.147 38.487 -0.008 0.000 1.152 43 N HN 0.435 nan 8.380 nan 0.000 0.505 44 Q N 2.929 122.729 119.800 0.002 0.000 2.377 44 Q HA 0.292 4.632 4.340 -0.000 0.000 0.279 44 Q C -0.707 175.328 176.000 0.058 0.000 1.049 44 Q CA -0.661 55.069 55.803 -0.122 0.000 0.825 44 Q CB 1.468 30.193 28.738 -0.022 0.000 1.401 44 Q HN 0.708 nan 8.270 nan 0.000 0.404 45 F N 0.858 120.774 119.950 -0.057 0.000 3.027 45 F HA -0.284 4.243 4.527 -0.001 0.000 0.276 45 F C 0.752 176.553 175.800 0.000 0.000 0.967 45 F CA 1.114 59.096 58.000 -0.030 0.000 0.929 45 F CB -1.571 37.416 39.000 -0.023 0.000 0.873 45 F HN 0.816 nan 8.300 nan 0.000 0.787 46 K N -1.229 119.230 120.400 0.097 0.000 3.129 46 K HA -0.206 4.114 4.320 -0.000 0.000 0.273 46 K C -0.407 176.260 176.600 0.112 0.000 1.123 46 K CA 0.994 57.341 56.287 0.100 0.000 0.800 46 K CB -1.257 31.309 32.500 0.109 0.000 1.238 46 K HN 0.581 nan 8.250 nan 0.000 0.492 47 S N -0.503 115.260 115.700 0.105 0.000 2.596 47 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 47 S C -0.680 173.951 174.600 0.051 0.000 1.155 47 S CA -1.162 57.088 58.200 0.083 0.000 0.827 47 S CB 2.100 65.361 63.200 0.101 0.000 1.130 47 S HN 0.169 nan 8.310 nan 0.000 0.467 48 L N 2.515 123.742 121.223 0.006 0.000 2.307 48 L HA 0.681 5.021 4.340 -0.000 0.000 0.284 48 L C -1.261 175.598 176.870 -0.018 0.000 1.023 48 L CA -0.872 53.959 54.840 -0.015 0.000 0.810 48 L CB 1.409 43.432 42.059 -0.060 0.000 1.231 48 L HN 0.595 nan 8.230 nan 0.000 0.423 49 L N 1.483 122.708 121.223 0.003 0.000 2.479 49 L HA 0.978 5.318 4.340 -0.000 0.000 0.255 49 L C -0.561 176.306 176.870 -0.005 0.000 1.026 49 L CA -0.711 54.126 54.840 -0.005 0.000 0.842 49 L CB 1.023 43.086 42.059 0.006 0.000 1.444 49 L HN 0.497 nan 8.230 nan 0.000 0.409 50 G N -0.559 108.228 108.800 -0.021 0.000 2.605 50 G HA2 0.763 4.723 3.960 -0.000 0.000 0.296 50 G HA3 0.763 4.723 3.960 -0.000 0.000 0.296 50 G C -1.261 173.623 174.900 -0.027 0.000 1.304 50 G CA -0.154 44.937 45.100 -0.014 0.000 0.941 50 G HN 1.091 nan 8.290 nan 0.000 0.475 51 T N -2.296 112.253 114.554 -0.009 0.000 2.893 51 T HA 0.884 5.233 4.350 -0.000 0.000 0.293 51 T C 0.214 174.918 174.700 0.006 0.000 1.027 51 T CA 0.020 62.115 62.100 -0.008 0.000 0.988 51 T CB 2.085 70.966 68.868 0.022 0.000 1.043 51 T HN 1.845 nan 8.240 nan 0.000 0.461 52 G N 0.992 109.796 108.800 0.006 0.000 2.450 52 G HA2 0.677 4.637 3.960 -0.000 0.000 0.273 52 G HA3 0.677 4.637 3.960 -0.000 0.000 0.273 52 G C -1.139 173.765 174.900 0.008 0.000 1.221 52 G CA -0.252 44.853 45.100 0.008 0.000 0.900 52 G HN 1.647 nan 8.290 nan 0.000 0.483 53 S N -1.422 114.273 115.700 -0.008 0.000 2.596 53 S HA 0.730 5.199 4.470 -0.000 0.000 0.270 53 S C -1.286 173.284 174.600 -0.049 0.000 1.155 53 S CA -0.749 57.440 58.200 -0.019 0.000 0.827 53 S CB 1.835 65.036 63.200 0.002 0.000 1.130 53 S HN 0.778 nan 8.310 nan 0.000 0.467 54 I N 2.622 123.144 120.570 -0.080 0.000 2.371 54 I HA 0.557 4.727 4.170 -0.000 0.000 0.282 54 I C 1.131 177.188 176.117 -0.100 0.000 1.031 54 I CA 0.213 61.445 61.300 -0.112 0.000 1.180 54 I CB 0.348 38.240 38.000 -0.181 0.000 1.336 54 I HN 1.265 nan 8.210 nan 0.000 0.467 55 G N 6.013 114.769 108.800 -0.073 0.000 2.556 55 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.283 55 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.283 55 G C 0.768 175.645 174.900 -0.040 0.000 1.177 55 G CA 0.454 45.518 45.100 -0.060 0.000 0.978 55 G HN 0.725 nan 8.290 nan 0.000 0.554 56 E N 0.346 120.526 120.200 -0.033 0.000 2.478 56 E HA 0.195 4.545 4.350 -0.000 0.000 0.194 56 E C 0.897 177.499 176.600 0.002 0.000 1.045 56 E CA 0.709 57.104 56.400 -0.007 0.000 0.868 56 E CB 0.154 29.855 29.700 0.002 0.000 0.885 56 E HN 0.506 nan 8.360 nan 0.000 0.505 57 V N 4.784 124.682 119.914 -0.026 0.000 2.432 57 V HA 0.201 4.320 4.120 -0.000 0.000 0.271 57 V C -2.148 173.946 176.094 0.000 0.000 1.046 57 V CA -1.699 60.593 62.300 -0.014 0.000 0.945 57 V CB 0.943 32.711 31.823 -0.092 0.000 0.992 57 V HN 0.120 nan 8.190 nan 0.000 0.471 58 P HA 0.351 nan 4.420 nan 0.000 0.276 58 P C -0.692 176.641 177.300 0.054 0.000 1.230 58 P CA 0.064 63.206 63.100 0.069 0.000 0.776 58 P CB 1.497 33.282 31.700 0.141 0.000 0.888 59 V N 1.417 121.349 119.914 0.031 0.000 3.181 59 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 59 V C -1.017 175.065 176.094 -0.019 0.000 1.214 59 V CA -1.311 61.005 62.300 0.026 0.000 1.053 59 V CB 1.951 33.772 31.823 -0.004 0.000 1.069 59 V HN 0.350 nan 8.190 nan 0.000 0.441 60 L N 1.899 123.094 121.223 -0.046 0.000 2.381 60 L HA 0.964 5.304 4.340 -0.000 0.000 0.274 60 L C -0.328 176.508 176.870 -0.057 0.000 0.988 60 L CA -1.008 53.765 54.840 -0.111 0.000 0.824 60 L CB 1.604 43.492 42.059 -0.285 0.000 1.263 60 L HN 0.777 nan 8.230 nan 0.000 0.410 61 V N 1.197 121.081 119.914 -0.050 0.000 2.513 61 V HA 0.905 5.025 4.120 -0.000 0.000 0.299 61 V C -0.267 175.807 176.094 -0.034 0.000 1.035 61 V CA -0.461 61.821 62.300 -0.029 0.000 0.889 61 V CB 1.776 33.583 31.823 -0.026 0.000 0.988 61 V HN 0.600 nan 8.190 nan 0.000 0.440 62 V N 3.457 123.360 119.914 -0.019 0.000 3.007 62 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 62 V C -0.468 175.611 176.094 -0.024 0.000 1.120 62 V CA -0.897 61.392 62.300 -0.019 0.000 0.980 62 V CB 2.343 34.170 31.823 0.006 0.000 1.033 62 V HN 0.975 nan 8.190 nan 0.000 0.429 63 K N 3.175 123.531 120.400 -0.074 0.000 2.621 63 K HA 0.478 4.798 4.320 -0.000 0.000 0.233 63 K C -2.909 173.678 176.600 -0.022 0.000 0.972 63 K CA -1.649 54.543 56.287 -0.158 0.000 0.988 63 K CB 2.124 34.238 32.500 -0.643 0.000 1.187 63 K HN 0.388 nan 8.250 nan 0.000 0.471 64 P HA -0.039 nan 4.420 nan 0.000 0.267 64 P C -0.162 177.247 177.300 0.183 0.000 1.200 64 P CA -0.053 63.134 63.100 0.146 0.000 0.772 64 P CB 0.815 32.594 31.700 0.132 0.000 0.855 65 Q N 0.843 120.725 119.800 0.136 0.000 2.179 65 Q HA 0.066 4.406 4.340 -0.000 0.000 0.213 65 Q C 1.000 177.123 176.000 0.204 0.000 0.833 65 Q CA 0.232 56.115 55.803 0.133 0.000 0.990 65 Q CB -0.364 28.433 28.738 0.098 0.000 1.132 65 Q HN 0.441 nan 8.270 nan 0.000 0.493 66 S N -1.172 114.665 115.700 0.228 0.000 2.575 66 S HA 0.162 4.632 4.470 -0.000 0.000 0.215 66 S C -0.595 174.339 174.600 0.557 0.000 0.966 66 S CA -0.417 57.987 58.200 0.340 0.000 0.911 66 S CB -0.181 63.160 63.200 0.236 0.000 0.780 66 S HN 0.244 nan 8.310 nan 0.000 0.514 67 Y N -1.535 118.827 120.300 0.103 0.000 2.558 67 Y HA -0.180 4.369 4.550 -0.000 0.000 0.021 67 Y C 0.939 176.796 175.900 -0.071 0.000 1.764 67 Y CA -0.435 57.678 58.100 0.022 0.000 1.384 67 Y CB -1.564 36.957 38.460 0.103 0.000 2.034 67 Y HN 0.183 nan 8.280 nan 0.000 0.261 68 M N 2.703 122.232 119.600 -0.120 0.000 2.758 68 M HA -0.357 4.123 4.480 -0.000 0.000 0.262 68 M C 1.371 177.524 176.300 -0.244 0.000 1.052 68 M CA 3.120 58.287 55.300 -0.221 0.000 1.059 68 M CB -0.615 31.800 32.600 -0.308 0.000 1.265 68 M HN 0.769 nan 8.290 nan 0.000 0.486 69 N N -1.558 116.892 118.700 -0.417 0.000 2.520 69 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 69 N C 0.415 175.418 175.510 -0.844 0.000 1.068 69 N CA 1.383 54.036 53.050 -0.662 0.000 0.911 69 N CB -0.770 37.288 38.487 -0.715 0.000 0.961 69 N HN 0.685 nan 8.380 nan 0.000 0.446 70 Y N -0.673 119.646 120.300 0.032 0.000 2.636 70 Y HA 0.411 4.961 4.550 -0.000 0.000 0.260 70 Y C 1.470 177.335 175.900 -0.057 0.000 1.177 70 Y CA -0.601 57.505 58.100 0.009 0.000 1.209 70 Y CB 0.241 38.724 38.460 0.039 0.000 1.166 70 Y HN -0.064 nan 8.280 nan 0.000 0.531 71 S N 0.463 116.145 115.700 -0.030 0.000 2.420 71 S HA -0.222 4.247 4.470 -0.000 0.000 0.237 71 S C 2.342 176.869 174.600 -0.122 0.000 1.023 71 S CA 1.540 59.717 58.200 -0.039 0.000 0.991 71 S CB -0.477 62.696 63.200 -0.044 0.000 0.792 71 S HN 0.805 nan 8.310 nan 0.000 0.488 72 G N 1.283 109.933 108.800 -0.249 0.000 2.443 72 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.219 72 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.219 72 G C 1.145 175.597 174.900 -0.746 0.000 1.131 72 G CA 0.292 45.077 45.100 -0.524 0.000 0.775 72 G HN 0.557 nan 8.290 nan 0.000 0.547 73 E N 0.394 120.261 120.200 -0.555 0.000 2.333 73 E HA 0.015 4.364 4.350 -0.000 0.000 0.198 73 E C 2.540 179.108 176.600 -0.054 0.000 1.007 73 E CA 0.615 56.878 56.400 -0.227 0.000 0.845 73 E CB 0.015 29.709 29.700 -0.010 0.000 0.766 73 E HN 0.490 nan 8.360 nan 0.000 0.507 74 A N 0.997 123.785 122.820 -0.053 0.000 1.944 74 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 74 A C 2.093 179.663 177.584 -0.024 0.000 1.328 74 A CA -0.034 52.023 52.037 0.033 0.000 0.693 74 A CB -0.308 18.735 19.000 0.073 0.000 0.994 74 A HN 0.034 nan 8.150 nan 0.000 0.485 75 I N 0.527 121.058 120.570 -0.066 0.000 2.118 75 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 75 I C 2.716 178.767 176.117 -0.109 0.000 1.070 75 I CA 1.401 62.646 61.300 -0.092 0.000 1.327 75 I CB -0.773 37.158 38.000 -0.114 0.000 1.034 75 I HN 0.412 nan 8.210 nan 0.000 0.405 76 G N 1.783 110.529 108.800 -0.089 0.000 2.514 76 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 76 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 76 G C -0.488 174.375 174.900 -0.063 0.000 1.198 76 G CA 1.071 46.147 45.100 -0.040 0.000 0.780 76 G HN 0.341 nan 8.290 nan 0.000 0.565 77 P HA 0.017 nan 4.420 nan 0.000 0.218 77 P C 2.185 179.199 177.300 -0.476 0.000 1.152 77 P CA 0.480 63.494 63.100 -0.143 0.000 0.826 77 P CB -0.080 31.636 31.700 0.026 0.000 0.790 78 L N -0.401 120.516 121.223 -0.511 0.000 2.012 78 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 78 L C 2.539 179.320 176.870 -0.149 0.000 1.073 78 L CA 1.845 56.354 54.840 -0.552 0.000 0.748 78 L CB -0.917 41.019 42.059 -0.206 0.000 0.891 78 L HN -0.059 nan 8.230 nan 0.000 0.431 79 A N -0.465 122.297 122.820 -0.096 0.000 1.908 79 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 79 A C 2.419 179.999 177.584 -0.007 0.000 1.181 79 A CA 1.900 53.918 52.037 -0.031 0.000 0.627 79 A CB -0.834 18.119 19.000 -0.077 0.000 0.818 79 A HN 0.527 nan 8.150 nan 0.000 0.445 80 A N -1.624 121.169 122.820 -0.046 0.000 1.877 80 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 80 A C 2.137 179.714 177.584 -0.013 0.000 1.186 80 A CA 1.655 53.678 52.037 -0.025 0.000 0.620 80 A CB -0.874 18.117 19.000 -0.016 0.000 0.822 80 A HN 0.690 nan 8.150 nan 0.000 0.443 81 Y N -0.796 119.386 120.300 -0.197 0.000 2.053 81 Y HA -0.293 4.256 4.550 -0.001 0.000 0.277 81 Y C 2.024 177.793 175.900 -0.219 0.000 1.159 81 Y CA 2.292 60.249 58.100 -0.237 0.000 1.125 81 Y CB -0.489 37.711 38.460 -0.433 0.000 0.969 81 Y HN 0.395 nan 8.280 nan 0.000 0.492 82 Y N 0.244 120.582 120.300 0.063 0.000 2.529 82 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 82 Y C 0.656 176.580 175.900 0.040 0.000 1.177 82 Y CA 0.578 58.718 58.100 0.067 0.000 1.305 82 Y CB -0.002 38.539 38.460 0.134 0.000 1.047 82 Y HN 0.137 nan 8.280 nan 0.000 0.522 83 Q N -0.511 119.343 119.800 0.089 0.000 2.481 83 Q HA -0.153 4.187 4.340 -0.000 0.000 0.283 83 Q C -0.930 175.071 176.000 0.002 0.000 1.292 83 Q CA 0.376 56.200 55.803 0.036 0.000 0.819 83 Q CB -2.041 26.731 28.738 0.056 0.000 1.202 83 Q HN 0.172 nan 8.270 nan 0.000 0.446 84 V N 2.438 122.350 119.914 -0.004 0.000 2.408 84 V HA 0.266 4.386 4.120 -0.000 0.000 0.267 84 V C -1.457 174.567 176.094 -0.117 0.000 1.047 84 V CA -1.010 61.250 62.300 -0.068 0.000 0.937 84 V CB 1.134 32.933 31.823 -0.040 0.000 0.999 84 V HN 0.112 nan 8.190 nan 0.000 0.472 85 P HA 0.089 nan 4.420 nan 0.000 0.271 85 P C 0.852 178.014 177.300 -0.229 0.000 1.218 85 P CA -0.374 62.590 63.100 -0.226 0.000 0.780 85 P CB 0.978 32.461 31.700 -0.360 0.000 0.901 86 L N 3.752 124.879 121.223 -0.160 0.000 2.010 86 L HA -0.257 4.083 4.340 -0.000 0.000 0.219 86 L C 2.476 179.290 176.870 -0.092 0.000 1.077 86 L CA 2.073 56.855 54.840 -0.098 0.000 0.773 86 L CB -0.767 41.273 42.059 -0.031 0.000 0.892 86 L HN 0.414 nan 8.230 nan 0.000 0.436 87 R N -1.171 119.215 120.500 -0.191 0.000 2.303 87 R HA -0.183 4.157 4.340 -0.000 0.000 0.225 87 R C 0.867 176.987 176.300 -0.301 0.000 1.114 87 R CA 2.044 58.021 56.100 -0.206 0.000 1.007 87 R CB -1.194 28.956 30.300 -0.250 0.000 0.861 87 R HN 0.656 nan 8.270 nan 0.000 0.471 88 H N -0.075 118.646 119.070 -0.582 0.000 2.505 88 H HA 0.361 4.917 4.556 -0.000 0.000 0.286 88 H C -0.191 174.855 175.328 -0.470 0.000 1.072 88 H CA -0.622 54.752 56.048 -1.124 0.000 1.141 88 H CB 0.470 29.446 29.762 -1.310 0.000 1.550 88 H HN 0.031 nan 8.280 nan 0.000 0.547 89 I N 2.459 122.987 120.570 -0.069 0.000 2.306 89 I HA 0.066 4.236 4.170 -0.000 0.000 0.288 89 I C -0.836 175.420 176.117 0.232 0.000 1.036 89 I CA -0.663 60.655 61.300 0.031 0.000 1.221 89 I CB 1.278 39.198 38.000 -0.134 0.000 1.385 89 I HN 0.056 nan 8.210 nan 0.000 0.472 90 L N 8.288 129.695 121.223 0.307 0.000 2.262 90 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 90 L C -0.969 176.059 176.870 0.264 0.000 1.035 90 L CA -0.135 54.915 54.840 0.351 0.000 0.820 90 L CB 0.520 42.808 42.059 0.381 0.000 1.204 90 L HN 0.382 nan 8.230 nan 0.000 0.424 91 L N 6.760 128.179 121.223 0.326 0.000 2.295 91 L HA 0.492 4.831 4.340 -0.000 0.000 0.285 91 L C -0.206 176.851 176.870 0.312 0.000 1.035 91 L CA -0.202 54.817 54.840 0.297 0.000 0.806 91 L CB 1.527 43.809 42.059 0.372 0.000 1.214 91 L HN 0.613 nan 8.230 nan 0.000 0.426 92 I N 5.232 125.950 120.570 0.248 0.000 2.406 92 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 92 I C -0.854 175.371 176.117 0.179 0.000 0.999 92 I CA -0.737 60.653 61.300 0.150 0.000 1.124 92 I CB 1.632 39.684 38.000 0.088 0.000 1.289 92 I HN 0.547 nan 8.210 nan 0.000 0.441 93 Y N 3.407 123.675 120.300 -0.053 0.000 2.656 93 Y HA 0.396 4.945 4.550 -0.000 0.000 0.334 93 Y C -1.243 174.614 175.900 -0.073 0.000 1.179 93 Y CA -1.631 56.392 58.100 -0.128 0.000 1.050 93 Y CB 0.613 38.847 38.460 -0.377 0.000 1.308 93 Y HN 0.594 nan 8.280 nan 0.000 0.456 94 D N 1.175 121.630 120.400 0.091 0.000 2.425 94 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 94 D C -1.070 175.385 176.300 0.259 0.000 1.147 94 D CA 0.297 54.404 54.000 0.178 0.000 0.879 94 D CB 1.797 42.798 40.800 0.335 0.000 1.179 94 D HN 0.631 nan 8.370 nan 0.000 0.456 95 D N 1.873 122.355 120.400 0.137 0.000 2.593 95 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 95 D C 1.002 177.404 176.300 0.170 0.000 1.140 95 D CA -0.573 53.538 54.000 0.184 0.000 0.855 95 D CB 1.880 42.708 40.800 0.047 0.000 1.267 95 D HN 0.409 nan 8.370 nan 0.000 0.532 96 T N -0.538 114.136 114.554 0.200 0.000 3.055 96 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 96 T C 1.595 176.344 174.700 0.083 0.000 1.111 96 T CA 0.973 63.161 62.100 0.147 0.000 1.118 96 T CB -0.108 68.830 68.868 0.118 0.000 0.909 96 T HN 0.252 nan 8.240 nan 0.000 0.501 97 S N 0.614 116.362 115.700 0.081 0.000 2.561 97 S HA 0.280 4.750 4.470 -0.000 0.000 0.225 97 S C 0.439 175.051 174.600 0.021 0.000 0.977 97 S CA -0.401 57.826 58.200 0.046 0.000 0.926 97 S CB -0.596 62.638 63.200 0.056 0.000 0.769 97 S HN 0.529 nan 8.310 nan 0.000 0.533 98 L N 1.551 122.782 121.223 0.014 0.000 2.362 98 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 98 L C -2.682 174.157 176.870 -0.052 0.000 1.002 98 L CA -2.927 51.894 54.840 -0.032 0.000 0.818 98 L CB 2.116 44.149 42.059 -0.044 0.000 1.298 98 L HN -0.105 nan 8.230 nan 0.000 0.420 99 P HA -0.042 nan 4.420 nan 0.000 0.271 99 P C -0.657 176.527 177.300 -0.193 0.000 1.233 99 P CA -0.375 62.613 63.100 -0.186 0.000 0.789 99 P CB 0.381 31.814 31.700 -0.444 0.000 0.951 100 N N 1.023 119.698 118.700 -0.042 0.000 2.365 100 N HA -0.052 4.687 4.740 -0.000 0.000 0.265 100 N C 1.177 176.669 175.510 -0.030 0.000 1.288 100 N CA 1.525 54.601 53.050 0.043 0.000 0.869 100 N CB -0.346 38.237 38.487 0.160 0.000 1.071 100 N HN 0.742 nan 8.380 nan 0.000 0.480 101 G N 2.225 110.998 108.800 -0.046 0.000 2.179 101 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 101 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 101 G C 0.063 174.919 174.900 -0.073 0.000 0.977 101 G CA 0.193 45.258 45.100 -0.059 0.000 0.641 101 G HN 0.554 nan 8.290 nan 0.000 0.533 102 V N 2.446 122.282 119.914 -0.130 0.000 2.427 102 V HA 0.497 4.616 4.120 -0.000 0.000 0.268 102 V C 1.064 177.107 176.094 -0.086 0.000 1.046 102 V CA -0.239 61.981 62.300 -0.133 0.000 0.970 102 V CB 1.050 32.757 31.823 -0.194 0.000 1.001 102 V HN 0.365 nan 8.190 nan 0.000 0.476 103 L N 5.482 126.667 121.223 -0.063 0.000 2.421 103 L HA 0.699 5.038 4.340 -0.000 0.000 0.263 103 L C 0.219 177.121 176.870 0.054 0.000 1.122 103 L CA -0.507 54.346 54.840 0.021 0.000 0.804 103 L CB 0.702 42.858 42.059 0.162 0.000 1.150 103 L HN 0.587 nan 8.230 nan 0.000 0.457 104 R N 1.600 122.159 120.500 0.098 0.000 2.522 104 R HA 0.580 4.920 4.340 -0.000 0.000 0.283 104 R C -1.973 174.382 176.300 0.091 0.000 1.074 104 R CA -0.513 55.650 56.100 0.104 0.000 0.925 104 R CB 1.353 31.662 30.300 0.014 0.000 1.205 104 R HN 0.609 nan 8.270 nan 0.000 0.436 105 L N 4.965 126.246 121.223 0.097 0.000 2.305 105 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 105 L C -0.765 176.076 176.870 -0.049 0.000 1.013 105 L CA -0.582 54.235 54.840 -0.039 0.000 0.819 105 L CB 1.840 43.746 42.059 -0.255 0.000 1.227 105 L HN 0.740 nan 8.230 nan 0.000 0.417 106 Q N 3.448 123.228 119.800 -0.033 0.000 2.451 106 Q HA 0.520 4.860 4.340 -0.000 0.000 0.281 106 Q C -1.063 174.906 176.000 -0.053 0.000 1.099 106 Q CA -1.063 54.714 55.803 -0.043 0.000 0.806 106 Q CB 2.180 30.896 28.738 -0.037 0.000 1.419 106 Q HN 0.271 nan 8.270 nan 0.000 0.427 107 K N 1.488 121.852 120.400 -0.061 0.000 2.934 107 K HA 0.295 4.615 4.320 -0.000 0.000 0.210 107 K C -0.668 175.870 176.600 -0.104 0.000 1.122 107 K CA -0.233 56.017 56.287 -0.062 0.000 1.033 107 K CB 0.632 33.129 32.500 -0.006 0.000 0.779 107 K HN 0.802 nan 8.250 nan 0.000 0.459 114 H N 1.902 120.990 119.070 0.030 0.000 2.604 114 H HA 0.393 4.949 4.556 -0.000 0.000 0.306 114 H C -0.049 175.255 175.328 -0.039 0.000 1.075 114 H CA -0.328 55.728 56.048 0.013 0.000 1.357 114 H CB 1.464 31.206 29.762 -0.033 0.000 1.426 114 H HN 0.593 nan 8.280 nan 0.000 0.470 115 N N 3.120 121.704 118.700 -0.194 0.000 2.171 115 N HA -0.112 4.627 4.740 -0.000 0.000 0.184 115 N C 1.987 177.468 175.510 -0.049 0.000 1.021 115 N CA 1.102 54.087 53.050 -0.108 0.000 0.854 115 N CB -0.238 38.158 38.487 -0.152 0.000 0.994 115 N HN 0.760 nan 8.380 nan 0.000 0.426 116 G N 1.979 110.780 108.800 0.002 0.000 2.446 116 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 116 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 116 G C 1.620 176.540 174.900 0.034 0.000 1.168 116 G CA 0.641 45.759 45.100 0.030 0.000 0.771 116 G HN 0.282 nan 8.290 nan 0.000 0.551 117 L N 0.009 121.269 121.223 0.062 0.000 2.131 117 L HA -0.044 4.295 4.340 -0.000 0.000 0.210 117 L C 2.641 179.523 176.870 0.020 0.000 1.092 117 L CA 2.265 57.046 54.840 -0.098 0.000 0.759 117 L CB -0.263 41.546 42.059 -0.417 0.000 0.903 117 L HN 0.316 nan 8.230 nan 0.000 0.435 118 Q N -0.432 119.390 119.800 0.037 0.000 2.123 118 Q HA -0.221 4.119 4.340 -0.000 0.000 0.199 118 Q C 2.031 178.079 176.000 0.079 0.000 0.966 118 Q CA 1.581 57.416 55.803 0.053 0.000 0.845 118 Q CB -0.251 28.510 28.738 0.038 0.000 0.907 118 Q HN 0.756 nan 8.270 nan 0.000 0.439 119 N N -0.256 118.487 118.700 0.072 0.000 2.142 119 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 119 N C 1.850 177.481 175.510 0.201 0.000 1.023 119 N CA 1.296 54.435 53.050 0.149 0.000 0.852 119 N CB 0.191 38.718 38.487 0.067 0.000 0.998 119 N HN 0.068 nan 8.380 nan 0.000 0.424 120 V N 1.836 121.792 119.914 0.070 0.000 2.295 120 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 120 V C 2.452 178.591 176.094 0.075 0.000 1.049 120 V CA 1.274 63.586 62.300 0.019 0.000 1.024 120 V CB -0.436 31.347 31.823 -0.067 0.000 0.648 120 V HN 0.271 nan 8.190 nan 0.000 0.447 121 I N 0.305 120.954 120.570 0.130 0.000 2.145 121 I HA -0.362 3.808 4.170 -0.000 0.000 0.244 121 I C 2.633 178.822 176.117 0.120 0.000 1.075 121 I CA 2.324 63.725 61.300 0.168 0.000 1.332 121 I CB -0.388 37.719 38.000 0.179 0.000 1.033 121 I HN 0.464 nan 8.210 nan 0.000 0.410 122 E N 0.495 120.771 120.200 0.127 0.000 2.097 122 E HA -0.297 4.052 4.350 -0.000 0.000 0.196 122 E C 1.987 178.586 176.600 -0.001 0.000 1.000 122 E CA 1.879 58.314 56.400 0.059 0.000 0.804 122 E CB -0.066 29.655 29.700 0.035 0.000 0.740 122 E HN 0.599 nan 8.360 nan 0.000 0.454 123 H N -0.364 118.708 119.070 0.004 0.000 2.529 123 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 123 H C 0.889 176.199 175.328 -0.030 0.000 0.999 123 H CA 0.698 56.742 56.048 -0.007 0.000 1.256 123 H CB 0.095 29.856 29.762 -0.002 0.000 1.402 123 H HN 0.164 nan 8.280 nan 0.000 0.566 124 L N 0.914 122.172 121.223 0.057 0.000 2.779 124 L HA 0.046 4.385 4.340 -0.000 0.000 0.239 124 L C 0.079 176.958 176.870 0.015 0.000 1.245 124 L CA -0.029 54.807 54.840 -0.006 0.000 1.064 124 L CB -0.283 41.723 42.059 -0.089 0.000 1.350 124 L HN 0.235 nan 8.230 nan 0.000 0.455 125 D N 1.233 121.641 120.400 0.013 0.000 2.723 125 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 125 D C 1.360 177.672 176.300 0.019 0.000 1.138 125 D CA 1.059 55.061 54.000 0.005 0.000 0.676 125 D CB -0.747 40.053 40.800 -0.001 0.000 1.069 125 D HN 0.690 nan 8.370 nan 0.000 0.430 126 G N -0.823 107.997 108.800 0.033 0.000 2.228 126 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.270 126 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.270 126 G C 0.659 175.606 174.900 0.077 0.000 0.976 126 G CA 0.569 45.698 45.100 0.049 0.000 0.636 126 G HN 0.532 nan 8.290 nan 0.000 0.542 127 R N 0.491 121.040 120.500 0.082 0.000 2.698 127 R HA 0.186 4.526 4.340 -0.000 0.000 0.266 127 R C 1.732 178.156 176.300 0.206 0.000 1.026 127 R CA 0.741 56.906 56.100 0.108 0.000 1.102 127 R CB 0.324 30.674 30.300 0.084 0.000 0.978 127 R HN 0.628 nan 8.270 nan 0.000 0.436 128 R N 1.328 121.919 120.500 0.153 0.000 2.517 128 R HA 0.098 4.438 4.340 -0.000 0.000 0.265 128 R C 0.090 176.354 176.300 -0.060 0.000 0.921 128 R CA 0.029 56.184 56.100 0.092 0.000 1.054 128 R CB 0.208 30.508 30.300 -0.001 0.000 1.340 128 R HN 0.488 nan 8.270 nan 0.000 0.551 129 E N 2.436 122.663 120.200 0.045 0.000 2.385 129 E HA 0.019 4.368 4.350 -0.000 0.000 0.201 129 E C -0.409 176.222 176.600 0.051 0.000 1.250 129 E CA 0.207 56.609 56.400 0.003 0.000 1.104 129 E CB -0.695 29.011 29.700 0.010 0.000 1.174 129 E HN 0.345 nan 8.360 nan 0.000 0.461 130 F N -0.502 119.448 119.950 -0.000 0.000 2.470 130 F HA 0.650 5.176 4.527 -0.001 0.000 0.329 130 F C -2.631 173.197 175.800 0.046 0.000 1.072 130 F CA -3.713 54.291 58.000 0.006 0.000 0.989 130 F CB 0.710 39.710 39.000 -0.000 0.000 1.193 130 F HN -0.273 nan 8.300 nan 0.000 0.481 131 P HA 0.406 nan 4.420 nan 0.000 0.278 131 P C -1.477 175.936 177.300 0.189 0.000 1.238 131 P CA -0.446 62.732 63.100 0.130 0.000 0.794 131 P CB 1.217 33.067 31.700 0.250 0.000 0.955 132 R N 1.478 122.035 120.500 0.095 0.000 2.673 132 R HA 0.625 4.964 4.340 -0.000 0.000 0.281 132 R C -1.042 175.317 176.300 0.097 0.000 0.991 132 R CA -0.898 55.308 56.100 0.177 0.000 0.896 132 R CB 1.132 31.558 30.300 0.210 0.000 1.201 132 R HN 0.297 nan 8.270 nan 0.000 0.457 133 L N 1.309 122.576 121.223 0.073 0.000 2.301 133 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 133 L C -0.980 175.746 176.870 -0.240 0.000 1.022 133 L CA 0.056 54.876 54.840 -0.033 0.000 0.854 133 L CB 1.453 43.514 42.059 0.003 0.000 1.226 133 L HN 0.614 nan 8.230 nan 0.000 0.429 134 S N 5.847 121.370 115.700 -0.297 0.000 2.537 134 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 134 S C -0.067 174.377 174.600 -0.260 0.000 1.272 134 S CA -0.310 57.572 58.200 -0.529 0.000 1.050 134 S CB 0.783 63.769 63.200 -0.358 0.000 0.961 134 S HN 0.527 nan 8.310 nan 0.000 0.496 135 I N 2.632 123.049 120.570 -0.256 0.000 2.382 135 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 135 I C 0.933 177.021 176.117 -0.048 0.000 1.007 135 I CA -0.619 60.620 61.300 -0.102 0.000 1.142 135 I CB 1.196 39.160 38.000 -0.060 0.000 1.289 135 I HN 0.679 nan 8.210 nan 0.000 0.453 136 G N 5.529 114.309 108.800 -0.033 0.000 2.491 136 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 136 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 136 G C 0.522 175.481 174.900 0.099 0.000 1.266 136 G CA -0.240 44.868 45.100 0.012 0.000 0.844 136 G HN 0.856 nan 8.290 nan 0.000 0.571 137 I N -0.685 119.990 120.570 0.176 0.000 4.338 137 I HA 0.547 4.717 4.170 -0.000 0.000 0.329 137 I C 0.929 177.250 176.117 0.340 0.000 1.378 137 I CA 0.069 61.552 61.300 0.306 0.000 1.170 137 I CB 0.025 38.219 38.000 0.324 0.000 1.206 137 I HN 1.016 nan 8.210 nan 0.000 0.432 138 G N 1.606 110.534 108.800 0.213 0.000 2.760 138 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.246 138 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.246 138 G C -0.506 174.455 174.900 0.102 0.000 1.359 138 G CA -0.115 45.081 45.100 0.161 0.000 0.861 138 G HN 0.467 nan 8.290 nan 0.000 0.541 139 S N 1.184 116.859 115.700 -0.041 0.000 2.554 139 S HA 0.768 5.237 4.470 -0.000 0.000 0.278 139 S C -1.760 172.489 174.600 -0.585 0.000 1.242 139 S CA -0.501 57.578 58.200 -0.202 0.000 1.051 139 S CB 1.145 64.265 63.200 -0.135 0.000 0.986 139 S HN 0.688 nan 8.310 nan 0.000 0.502 140 P HA 0.470 nan 4.420 nan 0.000 0.278 140 P C -2.851 174.098 177.300 -0.586 0.000 1.258 140 P CA -1.897 60.417 63.100 -1.311 0.000 0.811 140 P CB -0.306 30.891 31.700 -0.839 0.000 1.063 141 P HA 0.216 nan 4.420 nan 0.000 0.297 141 P C 0.511 177.728 177.300 -0.139 0.000 1.319 141 P CA -0.190 62.791 63.100 -0.200 0.000 0.810 141 P CB 0.549 32.182 31.700 -0.112 0.000 0.947 142 G N 2.022 110.760 108.800 -0.103 0.000 2.990 142 G HA2 0.361 4.321 3.960 -0.000 0.000 0.256 142 G HA3 0.361 4.321 3.960 -0.000 0.000 0.256 142 G C 0.205 175.078 174.900 -0.045 0.000 0.798 142 G CA 0.109 45.166 45.100 -0.070 0.000 2.012 142 G HN 0.719 nan 8.290 nan 0.000 0.598 143 K N 0.432 120.809 120.400 -0.039 0.000 2.579 143 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 143 K C 0.223 176.818 176.600 -0.009 0.000 0.950 143 K CA -0.052 56.223 56.287 -0.019 0.000 0.862 143 K CB 0.312 32.803 32.500 -0.014 0.000 1.317 143 K HN 0.784 nan 8.250 nan 0.000 0.436 144 M N 0.676 120.274 119.600 -0.002 0.000 3.008 144 M HA -0.207 4.273 4.480 -0.000 0.000 0.213 144 M C -0.505 175.798 176.300 0.005 0.000 0.575 144 M CA 1.770 57.073 55.300 0.006 0.000 0.809 144 M CB -1.376 31.232 32.600 0.014 0.000 2.887 144 M HN 1.324 nan 8.290 nan 0.000 0.325 145 D N -1.467 118.927 120.400 -0.009 0.000 9.948 145 D HA -0.105 4.534 4.640 -0.000 0.000 0.354 145 D C -2.392 173.894 176.300 -0.024 0.000 2.964 145 D CA 1.259 55.247 54.000 -0.020 0.000 2.324 145 D CB -0.399 40.391 40.800 -0.015 0.000 1.175 145 D HN 0.243 nan 8.370 nan 0.000 1.063 146 P HA 0.135 nan 4.420 nan 0.000 0.255 146 P C 0.495 177.796 177.300 0.003 0.000 1.427 146 P CA 0.354 63.424 63.100 -0.050 0.000 0.863 146 P CB 0.177 31.828 31.700 -0.080 0.000 1.444 147 R N -0.712 119.794 120.500 0.010 0.000 2.225 147 R HA 0.313 4.653 4.340 -0.000 0.000 0.194 147 R C 1.759 178.070 176.300 0.018 0.000 0.957 147 R CA 0.705 56.803 56.100 -0.003 0.000 1.042 147 R CB -1.159 29.134 30.300 -0.013 0.000 1.004 147 R HN 0.130 nan 8.270 nan 0.000 0.509 148 A N 0.484 123.333 122.820 0.048 0.000 2.095 148 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 148 A C 1.814 179.423 177.584 0.042 0.000 1.162 148 A CA -0.058 52.001 52.037 0.036 0.000 0.753 148 A CB -0.443 18.576 19.000 0.032 0.000 0.840 148 A HN 0.213 nan 8.150 nan 0.000 0.468 149 F N 0.943 120.843 119.950 -0.082 0.000 2.069 149 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 149 F C 1.778 177.490 175.800 -0.147 0.000 1.113 149 F CA 2.005 59.944 58.000 -0.102 0.000 1.214 149 F CB -0.155 38.789 39.000 -0.093 0.000 0.978 149 F HN 0.156 nan 8.300 nan 0.000 0.474 150 L N 0.093 121.248 121.223 -0.114 0.000 2.141 150 L HA -0.181 4.158 4.340 -0.000 0.000 0.209 150 L C 1.858 178.607 176.870 -0.202 0.000 1.094 150 L CA 0.807 55.486 54.840 -0.267 0.000 0.763 150 L CB -0.530 41.316 42.059 -0.355 0.000 0.908 150 L HN 0.235 nan 8.230 nan 0.000 0.437 151 L N -0.384 120.776 121.223 -0.104 0.000 2.653 151 L HA 0.116 4.456 4.340 -0.000 0.000 0.232 151 L C 0.693 177.524 176.870 -0.065 0.000 1.169 151 L CA 0.027 54.860 54.840 -0.012 0.000 0.951 151 L CB -0.081 42.013 42.059 0.058 0.000 1.181 151 L HN 0.338 nan 8.230 nan 0.000 0.460 152 Q N 0.838 120.532 119.800 -0.177 0.000 2.297 152 Q HA 0.348 4.687 4.340 -0.000 0.000 0.269 152 Q C -0.717 175.115 176.000 -0.278 0.000 1.051 152 Q CA -0.738 54.950 55.803 -0.192 0.000 0.869 152 Q CB 2.301 30.918 28.738 -0.202 0.000 1.346 152 Q HN 0.101 nan 8.270 nan 0.000 0.457 153 K N 1.190 121.477 120.400 -0.188 0.000 2.154 153 K HA 0.242 4.562 4.320 -0.000 0.000 0.264 153 K C -0.708 175.777 176.600 -0.192 0.000 1.008 153 K CA -0.250 55.940 56.287 -0.163 0.000 0.937 153 K CB 0.598 33.073 32.500 -0.043 0.000 1.002 153 K HN 0.356 nan 8.250 nan 0.000 0.469 154 F N 1.397 121.282 119.950 -0.108 0.000 2.495 154 F HA -0.027 4.500 4.527 -0.000 0.000 0.365 154 F C 1.445 177.215 175.800 -0.051 0.000 1.090 154 F CA 0.015 57.959 58.000 -0.093 0.000 1.235 154 F CB 0.723 39.676 39.000 -0.078 0.000 1.119 154 F HN 0.506 nan 8.300 nan 0.000 0.562 155 S N 1.722 117.520 115.700 0.164 0.000 2.572 155 S HA -0.048 4.421 4.470 -0.000 0.000 0.267 155 S C 1.400 176.061 174.600 0.101 0.000 1.361 155 S CA -0.202 58.060 58.200 0.104 0.000 1.009 155 S CB 1.098 64.350 63.200 0.087 0.000 0.888 155 S HN 0.698 nan 8.310 nan 0.000 0.553 156 S N 0.932 116.668 115.700 0.061 0.000 2.400 156 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 156 S C 1.758 176.372 174.600 0.024 0.000 1.025 156 S CA 1.671 59.894 58.200 0.037 0.000 0.993 156 S CB -0.677 62.539 63.200 0.027 0.000 0.808 156 S HN 0.822 nan 8.310 nan 0.000 0.478 157 E N 0.483 120.702 120.200 0.031 0.000 2.072 157 E HA -0.117 4.232 4.350 -0.000 0.000 0.190 157 E C 2.134 178.742 176.600 0.014 0.000 0.982 157 E CA 0.989 57.400 56.400 0.018 0.000 0.803 157 E CB -0.122 29.590 29.700 0.021 0.000 0.755 157 E HN 0.562 nan 8.360 nan 0.000 0.453 158 E N 0.608 120.837 120.200 0.048 0.000 2.077 158 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 158 E C 2.146 178.681 176.600 -0.108 0.000 0.989 158 E CA 0.592 57.017 56.400 0.043 0.000 0.800 158 E CB 0.115 29.950 29.700 0.226 0.000 0.746 158 E HN 0.091 nan 8.360 nan 0.000 0.452 159 R N 0.440 120.889 120.500 -0.084 0.000 2.091 159 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 159 R C 2.430 178.649 176.300 -0.136 0.000 1.136 159 R CA 0.991 56.995 56.100 -0.159 0.000 0.959 159 R CB -1.115 29.145 30.300 -0.066 0.000 0.856 159 R HN 0.143 nan 8.270 nan 0.000 0.437 160 V N 1.947 121.817 119.914 -0.074 0.000 2.218 160 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 160 V C 2.536 178.586 176.094 -0.074 0.000 1.057 160 V CA 2.316 64.583 62.300 -0.056 0.000 1.022 160 V CB -0.928 30.875 31.823 -0.034 0.000 0.645 160 V HN 0.389 nan 8.190 nan 0.000 0.451 161 Q N -0.751 119.008 119.800 -0.070 0.000 2.112 161 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 161 Q C 2.304 178.234 176.000 -0.117 0.000 0.987 161 Q CA 1.857 57.624 55.803 -0.061 0.000 0.858 161 Q CB -0.350 28.380 28.738 -0.014 0.000 0.905 161 Q HN 0.525 nan 8.270 nan 0.000 0.420 162 I N 1.470 121.904 120.570 -0.227 0.000 2.179 162 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 162 I C 1.540 177.542 176.117 -0.190 0.000 1.088 162 I CA 1.541 62.653 61.300 -0.313 0.000 1.357 162 I CB -1.162 36.439 38.000 -0.666 0.000 1.051 162 I HN 0.195 nan 8.210 nan 0.000 0.409 163 D N 0.292 120.600 120.400 -0.153 0.000 2.149 163 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 163 D C 2.162 178.425 176.300 -0.062 0.000 0.990 163 D CA 1.467 55.412 54.000 -0.092 0.000 0.839 163 D CB -0.404 40.354 40.800 -0.070 0.000 0.948 163 D HN 0.230 nan 8.370 nan 0.000 0.460 164 T N -0.025 114.495 114.554 -0.057 0.000 2.821 164 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 164 T C 1.986 176.670 174.700 -0.027 0.000 1.046 164 T CA 1.320 63.401 62.100 -0.032 0.000 1.139 164 T CB -0.298 68.556 68.868 -0.024 0.000 0.871 164 T HN 0.220 nan 8.240 nan 0.000 0.454 165 A N 1.325 124.118 122.820 -0.044 0.000 1.902 165 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 165 A C 2.271 179.846 177.584 -0.015 0.000 1.181 165 A CA 1.132 53.151 52.037 -0.030 0.000 0.623 165 A CB -0.813 18.155 19.000 -0.054 0.000 0.818 165 A HN 0.484 nan 8.150 nan 0.000 0.443 166 L N -0.704 120.498 121.223 -0.035 0.000 2.042 166 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 166 L C 2.588 179.456 176.870 -0.004 0.000 1.076 166 L CA 1.795 56.624 54.840 -0.019 0.000 0.749 166 L CB -0.733 41.309 42.059 -0.029 0.000 0.893 166 L HN 0.489 nan 8.230 nan 0.000 0.432 167 E N -0.154 120.042 120.200 -0.007 0.000 2.106 167 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 167 E C 2.235 178.846 176.600 0.019 0.000 0.984 167 E CA 1.056 57.457 56.400 0.001 0.000 0.806 167 E CB -0.028 29.669 29.700 -0.005 0.000 0.750 167 E HN 0.592 nan 8.360 nan 0.000 0.458 168 Q N -0.331 119.490 119.800 0.035 0.000 2.245 168 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 168 Q C 2.229 178.303 176.000 0.124 0.000 0.955 168 Q CA 0.978 56.828 55.803 0.080 0.000 0.870 168 Q CB 0.032 28.819 28.738 0.082 0.000 0.945 168 Q HN 0.267 nan 8.270 nan 0.000 0.461 169 G N 0.301 109.156 108.800 0.092 0.000 2.422 169 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 169 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 169 G C 1.480 176.400 174.900 0.034 0.000 1.140 169 G CA 0.384 45.539 45.100 0.091 0.000 0.775 169 G HN 0.179 nan 8.290 nan 0.000 0.545 170 V N 1.031 120.953 119.914 0.013 0.000 2.407 170 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 170 V C 2.455 178.524 176.094 -0.041 0.000 1.055 170 V CA 2.377 64.666 62.300 -0.019 0.000 1.049 170 V CB -0.181 31.631 31.823 -0.018 0.000 0.662 170 V HN 0.462 nan 8.190 nan 0.000 0.455 171 D N -0.179 120.211 120.400 -0.015 0.000 2.149 171 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 171 D C 2.096 178.348 176.300 -0.080 0.000 0.972 171 D CA 1.239 55.215 54.000 -0.040 0.000 0.835 171 D CB -0.072 40.731 40.800 0.004 0.000 0.966 171 D HN 0.367 nan 8.370 nan 0.000 0.476 172 A N -0.194 122.618 122.820 -0.012 0.000 1.930 172 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 172 A C 2.415 179.907 177.584 -0.153 0.000 1.175 172 A CA 1.283 53.278 52.037 -0.070 0.000 0.627 172 A CB -0.688 18.295 19.000 -0.028 0.000 0.815 172 A HN 0.204 nan 8.150 nan 0.000 0.443 173 V N 0.089 119.929 119.914 -0.123 0.000 2.358 173 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 173 V C 2.583 178.513 176.094 -0.273 0.000 1.047 173 V CA 2.177 64.373 62.300 -0.173 0.000 1.035 173 V CB -0.811 30.939 31.823 -0.123 0.000 0.658 173 V HN 0.524 nan 8.190 nan 0.000 0.452 174 R N -0.318 120.039 120.500 -0.238 0.000 2.152 174 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 174 R C 2.314 178.417 176.300 -0.328 0.000 1.117 174 R CA 1.789 57.732 56.100 -0.262 0.000 0.981 174 R CB -0.535 29.650 30.300 -0.190 0.000 0.870 174 R HN 0.512 nan 8.270 nan 0.000 0.451 175 T N 1.216 115.526 114.554 -0.407 0.000 2.851 175 T HA -0.062 4.287 4.350 -0.000 0.000 0.262 175 T C 1.657 176.008 174.700 -0.581 0.000 1.043 175 T CA 0.622 62.373 62.100 -0.581 0.000 1.140 175 T CB -0.096 68.193 68.868 -0.965 0.000 0.872 175 T HN 0.049 nan 8.240 nan 0.000 0.446 176 L N 1.218 122.150 121.223 -0.484 0.000 2.056 176 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 176 L C 2.377 179.041 176.870 -0.343 0.000 1.078 176 L CA 1.489 56.198 54.840 -0.219 0.000 0.749 176 L CB -0.584 41.440 42.059 -0.058 0.000 0.901 176 L HN 0.059 nan 8.230 nan 0.000 0.433 177 V N -1.181 118.364 119.914 -0.615 0.000 2.407 177 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 177 V C 2.057 177.853 176.094 -0.497 0.000 1.041 177 V CA 1.810 63.554 62.300 -0.926 0.000 1.040 177 V CB 0.031 31.177 31.823 -1.129 0.000 0.671 177 V HN 0.495 nan 8.190 nan 0.000 0.455 178 L N -1.434 119.572 121.223 -0.361 0.000 2.588 178 L HA 0.294 4.634 4.340 -0.000 0.000 0.194 178 L C 2.120 178.887 176.870 -0.172 0.000 1.070 178 L CA 1.310 56.014 54.840 -0.225 0.000 0.852 178 L CB -0.337 41.598 42.059 -0.207 0.000 1.199 178 L HN -0.015 nan 8.230 nan 0.000 0.486 179 K N 0.686 120.960 120.400 -0.211 0.000 1.965 179 K HA 0.343 4.663 4.320 -0.000 0.000 0.220 179 K C 0.232 176.736 176.600 -0.161 0.000 1.046 179 K CA 1.264 57.437 56.287 -0.189 0.000 0.974 179 K CB -0.722 31.637 32.500 -0.234 0.000 0.738 179 K HN 0.493 nan 8.250 nan 0.000 0.444 180 G N -1.276 107.387 108.800 -0.228 0.000 3.014 180 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.683 180 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.683 180 G C -0.242 174.564 174.900 -0.157 0.000 1.271 180 G CA -0.775 44.245 45.100 -0.132 0.000 0.843 180 G HN 0.112 nan 8.290 nan 0.000 0.612 181 F N 1.371 121.303 119.950 -0.030 0.000 2.333 181 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 181 F C 2.294 178.098 175.800 0.007 0.000 1.083 181 F CA 2.024 60.008 58.000 -0.027 0.000 1.395 181 F CB 0.509 39.491 39.000 -0.029 0.000 1.056 181 F HN 0.512 nan 8.300 nan 0.000 0.529 182 S N 0.191 115.981 115.700 0.150 0.000 2.497 182 S HA 0.608 5.078 4.470 -0.000 0.000 0.193 182 S C -0.060 174.606 174.600 0.111 0.000 1.360 182 S CA 0.121 58.381 58.200 0.100 0.000 1.204 182 S CB -0.721 62.503 63.200 0.041 0.000 1.171 182 S HN 0.339 nan 8.310 nan 0.000 0.502 183 G N 0.597 109.491 108.800 0.157 0.000 2.550 183 G HA2 0.488 4.447 3.960 -0.000 0.000 0.293 183 G HA3 0.488 4.447 3.960 -0.000 0.000 0.293 183 G C -0.959 174.020 174.900 0.132 0.000 1.402 183 G CA -0.316 44.860 45.100 0.127 0.000 0.784 183 G HN 0.520 nan 8.290 nan 0.000 0.482 184 S N -1.458 114.280 115.700 0.063 0.000 2.632 184 S HA 0.447 4.916 4.470 -0.000 0.000 0.271 184 S C 1.852 176.394 174.600 -0.097 0.000 1.260 184 S CA 0.875 59.081 58.200 0.009 0.000 1.010 184 S CB 1.128 64.328 63.200 0.000 0.000 0.965 184 S HN 1.448 nan 8.310 nan 0.000 0.534 185 T N 0.445 114.859 114.554 -0.232 0.000 2.897 185 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 185 T C 1.327 175.921 174.700 -0.177 0.000 1.084 185 T CA 1.654 63.472 62.100 -0.469 0.000 1.123 185 T CB -0.636 67.925 68.868 -0.512 0.000 0.865 185 T HN 0.778 nan 8.240 nan 0.000 0.496 186 E N 0.524 120.674 120.200 -0.084 0.000 2.268 186 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 186 E C 2.419 179.017 176.600 -0.003 0.000 0.995 186 E CA 0.486 56.868 56.400 -0.029 0.000 0.836 186 E CB 0.108 29.795 29.700 -0.021 0.000 0.763 186 E HN 0.366 nan 8.360 nan 0.000 0.491 187 R N -0.409 120.096 120.500 0.009 0.000 2.153 187 R HA -0.077 4.263 4.340 -0.000 0.000 0.218 187 R C 2.069 178.405 176.300 0.059 0.000 1.072 187 R CA 0.599 56.719 56.100 0.033 0.000 0.990 187 R CB -0.644 29.684 30.300 0.048 0.000 0.889 187 R HN 0.272 nan 8.270 nan 0.000 0.452 188 F N 2.753 122.638 119.950 -0.108 0.000 2.206 188 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 188 F C 1.558 177.315 175.800 -0.072 0.000 1.090 188 F CA 1.093 59.043 58.000 -0.083 0.000 1.323 188 F CB -0.079 38.763 39.000 -0.264 0.000 1.028 188 F HN -0.104 nan 8.300 nan 0.000 0.492 189 N N 0.970 119.684 118.700 0.023 0.000 2.188 189 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 189 N C 2.038 177.482 175.510 -0.110 0.000 1.018 189 N CA 1.405 54.422 53.050 -0.054 0.000 0.858 189 N CB -0.483 38.022 38.487 0.028 0.000 0.989 189 N HN 0.365 nan 8.380 nan 0.000 0.426 190 L N 0.171 121.351 121.223 -0.071 0.000 2.027 190 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 190 L C 2.078 178.900 176.870 -0.079 0.000 1.074 190 L CA 0.835 55.642 54.840 -0.055 0.000 0.745 190 L CB -0.565 41.477 42.059 -0.028 0.000 0.898 190 L HN -0.028 nan 8.230 nan 0.000 0.433 191 V N -0.424 119.422 119.914 -0.112 0.000 2.469 191 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 191 V C 2.603 178.601 176.094 -0.160 0.000 1.064 191 V CA 1.395 63.624 62.300 -0.118 0.000 1.066 191 V CB -0.501 31.253 31.823 -0.115 0.000 0.667 191 V HN 0.481 nan 8.190 nan 0.000 0.461 192 Q N 0.062 119.695 119.800 -0.278 0.000 2.046 192 Q HA -0.179 4.160 4.340 -0.000 0.000 0.200 192 Q C 2.366 178.316 176.000 -0.082 0.000 0.975 192 Q CA 1.468 57.120 55.803 -0.251 0.000 0.836 192 Q CB -0.257 28.252 28.738 -0.382 0.000 0.896 192 Q HN 0.623 nan 8.270 nan 0.000 0.428 193 K N 0.442 120.809 120.400 -0.054 0.000 2.032 193 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 193 K C 2.348 179.043 176.600 0.159 0.000 1.048 193 K CA 0.991 57.300 56.287 0.038 0.000 0.927 193 K CB -0.270 32.240 32.500 0.017 0.000 0.712 193 K HN 0.137 nan 8.250 nan 0.000 0.441 194 L N 0.882 122.161 121.223 0.093 0.000 2.012 194 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 194 L C 2.601 179.620 176.870 0.249 0.000 1.073 194 L CA 1.545 56.466 54.840 0.135 0.000 0.748 194 L CB -0.553 41.542 42.059 0.060 0.000 0.891 194 L HN 0.256 nan 8.230 nan 0.000 0.431 195 E N -0.241 120.056 120.200 0.161 0.000 2.267 195 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 195 E C 2.001 178.714 176.600 0.189 0.000 0.998 195 E CA 1.302 57.798 56.400 0.160 0.000 0.830 195 E CB -0.233 29.500 29.700 0.054 0.000 0.751 195 E HN 0.478 nan 8.360 nan 0.000 0.491 196 H N -0.949 118.170 119.070 0.081 0.000 2.518 196 H HA -0.063 4.493 4.556 -0.000 0.000 0.289 196 H C 0.780 176.029 175.328 -0.132 0.000 1.051 196 H CA 1.906 57.938 56.048 -0.027 0.000 1.280 196 H CB -0.037 29.687 29.762 -0.063 0.000 1.380 196 H HN 0.399 nan 8.280 nan 0.000 0.566 197 H N -2.034 116.993 119.070 -0.072 0.000 2.622 197 H HA 0.231 4.786 4.556 -0.001 0.000 0.269 197 H C 0.203 175.316 175.328 -0.357 0.000 0.977 197 H CA 0.186 56.092 56.048 -0.237 0.000 1.179 197 H CB 0.418 30.047 29.762 -0.222 0.000 1.458 197 H HN 0.397 nan 8.280 nan 0.000 0.531 198 H N 0.000 119.101 119.070 0.051 0.000 2.539 198 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 198 H CA 0.000 56.060 56.048 0.020 0.000 1.023 198 H CB 0.000 29.777 29.762 0.025 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496