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 1fqm_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQIH MHVGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.529 176.519 0.017 0.000 1.175 5 W CA 0.000 57.351 57.345 0.009 0.000 1.226 5 W CB 0.000 29.282 29.460 -0.296 0.000 1.126 6 G N 0.039 109.006 108.800 0.279 0.000 2.588 6 G HA2 0.486 4.414 3.960 -0.055 0.000 0.281 6 G HA3 0.486 4.414 3.960 -0.055 0.000 0.281 6 G C -2.069 172.788 174.900 -0.071 0.000 1.223 6 G CA -0.382 44.670 45.100 -0.079 0.000 0.871 6 G HN 0.482 nan 8.290 nan 0.000 0.492 7 Y N 0.741 121.056 120.300 0.025 0.000 2.641 7 Y HA 0.460 4.969 4.550 -0.068 0.000 0.248 7 Y C 1.529 177.374 175.900 -0.092 0.000 1.170 7 Y CA -0.140 57.963 58.100 0.004 0.000 1.201 7 Y CB 1.050 39.505 38.460 -0.007 0.000 1.232 7 Y HN 0.672 nan 8.280 nan 0.000 0.537 8 G N -0.118 108.677 108.800 -0.009 0.000 2.543 8 G HA2 0.158 4.085 3.960 -0.055 0.000 0.290 8 G HA3 0.158 4.085 3.960 -0.055 0.000 0.290 8 G C 0.794 175.677 174.900 -0.028 0.000 1.310 8 G CA -0.313 44.777 45.100 -0.016 0.000 1.025 8 G HN -0.003 nan 8.290 nan 0.000 0.502 9 K N -0.797 119.547 120.400 -0.093 0.000 2.063 9 K HA -0.113 4.175 4.320 -0.055 0.000 0.208 9 K C 1.838 178.294 176.600 -0.239 0.000 1.048 9 K CA 1.686 57.835 56.287 -0.229 0.000 0.928 9 K CB -0.360 31.884 32.500 -0.427 0.000 0.713 9 K HN 0.639 nan 8.250 nan 0.000 0.442 10 H N -1.455 117.611 119.070 -0.007 0.000 2.520 10 H HA 0.215 4.736 4.556 -0.057 0.000 0.284 10 H C -0.026 174.993 175.328 -0.515 0.000 1.037 10 H CA 0.400 56.284 56.048 -0.273 0.000 1.168 10 H CB 0.196 29.856 29.762 -0.170 0.000 1.497 10 H HN 0.320 nan 8.280 nan 0.000 0.547 11 N N -1.009 117.629 118.700 -0.103 0.000 2.073 11 N HA 0.065 4.772 4.740 -0.055 0.000 0.227 11 N C 0.623 176.308 175.510 0.292 0.000 1.367 11 N CA 0.217 53.302 53.050 0.058 0.000 0.775 11 N CB -0.205 38.328 38.487 0.077 0.000 1.234 11 N HN 0.162 nan 8.380 nan 0.000 0.512 12 G N 1.347 110.255 108.800 0.180 0.000 2.553 12 G HA2 0.325 4.253 3.960 -0.055 0.000 0.278 12 G HA3 0.325 4.253 3.960 -0.055 0.000 0.278 12 G C -1.491 173.036 174.900 -0.622 0.000 1.349 12 G CA -1.101 43.971 45.100 -0.046 0.000 1.037 12 G HN -0.088 nan 8.290 nan 0.000 0.508 13 P HA -0.168 nan 4.420 nan 0.000 0.217 13 P C 1.780 178.588 177.300 -0.820 0.000 1.148 13 P CA 1.699 63.739 63.100 -1.766 0.000 0.834 13 P CB 0.163 31.209 31.700 -1.089 0.000 0.783 14 E N -1.567 118.353 120.200 -0.467 0.000 2.418 14 E HA -0.194 4.123 4.350 -0.055 0.000 0.197 14 E C 1.205 177.705 176.600 -0.166 0.000 1.026 14 E CA 1.202 57.424 56.400 -0.296 0.000 0.862 14 E CB -0.854 28.641 29.700 -0.342 0.000 0.799 14 E HN 0.468 nan 8.360 nan 0.000 0.518 15 H N -1.362 117.689 119.070 -0.030 0.000 2.654 15 H HA 0.048 4.572 4.556 -0.053 0.000 0.264 15 H C 1.131 176.604 175.328 0.242 0.000 0.954 15 H CA 0.110 56.231 56.048 0.123 0.000 1.199 15 H CB -0.004 29.829 29.762 0.119 0.000 1.446 15 H HN 0.188 nan 8.280 nan 0.000 0.516 16 W N 2.030 123.458 121.300 0.214 0.000 2.305 16 W HA -0.206 4.421 4.660 -0.055 0.000 0.308 16 W C 2.507 179.131 176.519 0.176 0.000 1.226 16 W CA 1.614 59.068 57.345 0.181 0.000 1.253 16 W CB -1.398 28.107 29.460 0.076 0.000 1.146 16 W HN 0.585 nan 8.180 nan 0.000 0.507 17 H N -0.792 118.458 119.070 0.300 0.000 2.457 17 H HA -0.063 4.460 4.556 -0.055 0.000 0.297 17 H C 1.880 177.276 175.328 0.112 0.000 1.092 17 H CA 1.953 58.110 56.048 0.182 0.000 1.309 17 H CB -0.635 29.190 29.762 0.104 0.000 1.382 17 H HN 0.061 nan 8.280 nan 0.000 0.535 18 K N 0.219 120.299 120.400 -0.534 0.000 2.057 18 K HA -0.116 4.171 4.320 -0.055 0.000 0.207 18 K C 1.346 177.808 176.600 -0.231 0.000 1.049 18 K CA 1.648 57.703 56.287 -0.387 0.000 0.931 18 K CB 0.124 32.438 32.500 -0.309 0.000 0.714 18 K HN 0.517 nan 8.250 nan 0.000 0.440 19 D N -0.749 119.496 120.400 -0.258 0.000 2.301 19 D HA 0.009 4.616 4.640 -0.055 0.000 0.206 19 D C -0.137 175.631 176.300 -0.886 0.000 0.979 19 D CA 0.772 54.421 54.000 -0.585 0.000 0.874 19 D CB 0.429 40.741 40.800 -0.814 0.000 0.968 19 D HN 0.074 nan 8.370 nan 0.000 0.510 20 F N 1.142 121.078 119.950 -0.023 0.000 2.550 20 F HA 0.270 4.763 4.527 -0.056 0.000 0.348 20 F C -1.762 174.060 175.800 0.036 0.000 1.219 20 F CA -2.001 55.985 58.000 -0.023 0.000 1.203 20 F CB 1.612 40.559 39.000 -0.088 0.000 1.436 20 F HN -0.237 nan 8.300 nan 0.000 0.541 21 P HA -0.218 nan 4.420 nan 0.000 0.222 21 P C 1.815 179.203 177.300 0.147 0.000 1.142 21 P CA 1.087 64.269 63.100 0.137 0.000 0.788 21 P CB 0.553 32.298 31.700 0.075 0.000 0.767 22 I N 0.254 120.912 120.570 0.146 0.000 2.916 22 I HA -0.111 4.026 4.170 -0.055 0.000 0.267 22 I C 2.152 178.345 176.117 0.128 0.000 1.263 22 I CA 0.331 61.701 61.300 0.117 0.000 1.471 22 I CB -0.967 37.091 38.000 0.097 0.000 1.089 22 I HN -0.138 nan 8.210 nan 0.000 0.468 23 A N -0.129 122.798 122.820 0.178 0.000 2.032 23 A HA -0.213 4.074 4.320 -0.055 0.000 0.221 23 A C 2.034 179.692 177.584 0.124 0.000 1.165 23 A CA 1.528 53.678 52.037 0.188 0.000 0.645 23 A CB -0.489 18.687 19.000 0.293 0.000 0.807 23 A HN 0.493 nan 8.150 nan 0.000 0.453 24 K N -0.082 120.380 120.400 0.104 0.000 2.576 24 K HA 0.251 4.538 4.320 -0.055 0.000 0.209 24 K C 0.843 177.473 176.600 0.050 0.000 1.049 24 K CA 0.058 56.375 56.287 0.050 0.000 1.140 24 K CB 0.539 33.050 32.500 0.018 0.000 0.871 24 K HN 0.392 nan 8.250 nan 0.000 0.479 25 G N 0.816 109.656 108.800 0.066 0.000 2.611 25 G HA2 -0.029 3.899 3.960 -0.055 0.000 0.273 25 G HA3 -0.029 3.899 3.960 -0.055 0.000 0.273 25 G C 0.549 175.483 174.900 0.056 0.000 1.305 25 G CA -0.364 44.773 45.100 0.061 0.000 1.010 25 G HN 0.114 nan 8.290 nan 0.000 0.509 26 E N -0.583 119.651 120.200 0.057 0.000 2.481 26 E HA -0.021 4.296 4.350 -0.055 0.000 0.195 26 E C 1.144 177.792 176.600 0.080 0.000 1.047 26 E CA 0.371 56.806 56.400 0.058 0.000 0.867 26 E CB 0.221 29.951 29.700 0.051 0.000 0.858 26 E HN 0.644 nan 8.360 nan 0.000 0.513 27 R N 0.321 120.881 120.500 0.100 0.000 2.627 27 R HA 0.252 4.560 4.340 -0.055 0.000 0.251 27 R C -0.249 176.155 176.300 0.173 0.000 1.524 27 R CA -0.397 55.790 56.100 0.146 0.000 1.606 27 R CB 0.299 30.688 30.300 0.148 0.000 1.396 27 R HN -0.238 nan 8.270 nan 0.000 0.724 28 Q N 0.894 120.781 119.800 0.146 0.000 2.260 28 Q HA 0.425 4.732 4.340 -0.055 0.000 0.242 28 Q C -0.435 175.663 176.000 0.163 0.000 0.932 28 Q CA -0.271 55.619 55.803 0.147 0.000 0.891 28 Q CB 2.182 30.981 28.738 0.101 0.000 1.222 28 Q HN 0.381 nan 8.270 nan 0.000 0.453 29 S N 2.122 117.918 115.700 0.160 0.000 2.607 29 S HA 0.657 5.094 4.470 -0.055 0.000 0.303 29 S C -2.288 172.284 174.600 -0.046 0.000 1.086 29 S CA -1.126 57.103 58.200 0.048 0.000 0.995 29 S CB 1.987 65.233 63.200 0.077 0.000 1.084 29 S HN 0.451 nan 8.310 nan 0.000 0.507 30 P HA 0.534 nan 4.420 nan 0.000 0.293 30 P C -0.981 176.120 177.300 -0.331 0.000 1.304 30 P CA -0.436 62.289 63.100 -0.625 0.000 0.767 30 P CB 0.584 31.703 31.700 -0.969 0.000 1.247 31 V N -4.608 115.099 119.914 -0.346 0.000 3.181 31 V HA 0.560 4.648 4.120 -0.055 0.000 0.308 31 V C -0.955 175.033 176.094 -0.177 0.000 1.214 31 V CA -1.082 61.071 62.300 -0.245 0.000 1.053 31 V CB 1.424 33.012 31.823 -0.392 0.000 1.069 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.695 120.999 120.400 -0.160 0.000 2.256 32 D HA 0.469 5.076 4.640 -0.055 0.000 0.250 32 D C -0.461 175.720 176.300 -0.199 0.000 1.093 32 D CA -0.153 53.764 54.000 -0.138 0.000 0.882 32 D CB 1.070 41.800 40.800 -0.116 0.000 1.185 32 D HN 0.656 nan 8.370 nan 0.000 0.437 33 I N 3.572 123.998 120.570 -0.240 0.000 2.307 33 I HA 0.109 4.246 4.170 -0.055 0.000 0.287 33 I C 0.190 176.095 176.117 -0.354 0.000 1.054 33 I CA -0.497 60.571 61.300 -0.387 0.000 1.218 33 I CB 0.924 38.526 38.000 -0.663 0.000 1.398 33 I HN 0.381 nan 8.210 nan 0.000 0.475 34 D N 5.469 125.724 120.400 -0.241 0.000 2.359 34 D HA 0.028 4.635 4.640 -0.055 0.000 0.250 34 D C 1.036 177.242 176.300 -0.157 0.000 1.264 34 D CA 0.025 53.938 54.000 -0.146 0.000 0.911 34 D CB 1.139 41.895 40.800 -0.074 0.000 1.056 34 D HN 0.498 nan 8.370 nan 0.000 0.499 35 T N 3.129 117.577 114.554 -0.176 0.000 2.897 35 T HA -0.162 4.155 4.350 -0.055 0.000 0.271 35 T C 1.421 176.004 174.700 -0.195 0.000 1.084 35 T CA 0.997 63.014 62.100 -0.138 0.000 1.123 35 T CB -0.020 68.808 68.868 -0.066 0.000 0.865 35 T HN 0.543 nan 8.240 nan 0.000 0.496 36 H N 0.595 119.670 119.070 0.009 0.000 2.465 36 H HA 0.078 4.601 4.556 -0.055 0.000 0.289 36 H C 2.521 177.851 175.328 0.004 0.000 1.022 36 H CA 1.668 57.724 56.048 0.014 0.000 1.340 36 H CB 0.022 29.787 29.762 0.005 0.000 1.437 36 H HN 0.488 nan 8.280 nan 0.000 0.539 37 T N -1.590 113.008 114.554 0.074 0.000 3.107 37 T HA 0.410 4.728 4.350 -0.055 0.000 0.249 37 T C 0.941 175.654 174.700 0.021 0.000 1.096 37 T CA -0.070 62.055 62.100 0.042 0.000 1.012 37 T CB -0.055 68.827 68.868 0.024 0.000 0.977 37 T HN 0.242 nan 8.240 nan 0.000 0.527 38 A N 1.686 124.513 122.820 0.012 0.000 2.409 38 A HA 0.565 4.852 4.320 -0.055 0.000 0.262 38 A C 0.298 177.909 177.584 0.046 0.000 1.113 38 A CA -0.615 51.444 52.037 0.036 0.000 0.790 38 A CB 0.264 19.308 19.000 0.074 0.000 1.046 38 A HN 0.327 nan 8.150 nan 0.000 0.496 39 K N 2.931 123.363 120.400 0.054 0.000 2.267 39 K HA 0.249 4.536 4.320 -0.055 0.000 0.282 39 K C -0.746 175.882 176.600 0.046 0.000 1.078 39 K CA -0.353 55.962 56.287 0.046 0.000 0.903 39 K CB -0.130 32.389 32.500 0.033 0.000 1.111 39 K HN 0.545 nan 8.250 nan 0.000 0.475 40 Y N 3.357 123.591 120.300 -0.110 0.000 2.620 40 Y HA 0.173 4.690 4.550 -0.055 0.000 0.330 40 Y C -0.507 175.332 175.900 -0.102 0.000 1.186 40 Y CA -0.109 57.889 58.100 -0.169 0.000 1.467 40 Y CB 0.578 38.935 38.460 -0.171 0.000 1.262 40 Y HN 0.680 nan 8.280 nan 0.000 0.550 41 D N 8.877 128.976 120.400 -0.501 0.000 2.446 41 D HA 0.254 4.861 4.640 -0.055 0.000 0.251 41 D C -2.186 173.674 176.300 -0.734 0.000 1.137 41 D CA -2.112 51.593 54.000 -0.492 0.000 0.890 41 D CB 1.604 42.287 40.800 -0.195 0.000 1.071 41 D HN 0.414 nan 8.370 nan 0.000 0.528 42 P HA -0.043 nan 4.420 nan 0.000 0.242 42 P C 0.772 177.928 177.300 -0.239 0.000 1.197 42 P CA 0.341 63.084 63.100 -0.595 0.000 0.765 42 P CB 0.200 31.637 31.700 -0.439 0.000 0.936 43 S N -1.483 114.098 115.700 -0.198 0.000 2.557 43 S HA 0.158 4.595 4.470 -0.055 0.000 0.223 43 S C 0.588 175.153 174.600 -0.057 0.000 0.969 43 S CA -0.486 57.654 58.200 -0.099 0.000 0.927 43 S CB -0.800 62.352 63.200 -0.080 0.000 0.806 43 S HN -0.003 nan 8.310 nan 0.000 0.489 44 L N 2.069 123.258 121.223 -0.057 0.000 2.349 44 L HA 0.464 4.771 4.340 -0.055 0.000 0.275 44 L C 0.337 177.227 176.870 0.033 0.000 1.115 44 L CA -0.672 54.176 54.840 0.014 0.000 0.820 44 L CB 0.711 42.806 42.059 0.060 0.000 1.135 44 L HN -0.004 nan 8.230 nan 0.000 0.445 45 K N 4.098 124.522 120.400 0.039 0.000 2.202 45 K HA 0.294 4.581 4.320 -0.055 0.000 0.264 45 K C -2.308 174.329 176.600 0.060 0.000 1.010 45 K CA -1.380 54.925 56.287 0.031 0.000 0.940 45 K CB 0.506 33.013 32.500 0.010 0.000 0.983 45 K HN 0.142 nan 8.250 nan 0.000 0.475 46 P HA -0.051 nan 4.420 nan 0.000 0.267 46 P C -0.587 176.731 177.300 0.030 0.000 1.200 46 P CA -0.193 62.946 63.100 0.064 0.000 0.772 46 P CB 0.425 32.142 31.700 0.028 0.000 0.855 47 L N 2.159 123.404 121.223 0.035 0.000 2.416 47 L HA 0.191 4.498 4.340 -0.055 0.000 0.272 47 L C 0.233 177.028 176.870 -0.125 0.000 1.161 47 L CA 0.387 55.158 54.840 -0.115 0.000 0.845 47 L CB 0.601 42.524 42.059 -0.227 0.000 1.119 47 L HN 0.346 nan 8.230 nan 0.000 0.464 48 S N 4.128 119.732 115.700 -0.159 0.000 2.530 48 S HA 0.472 4.910 4.470 -0.055 0.000 0.322 48 S C -0.702 173.767 174.600 -0.219 0.000 1.085 48 S CA -0.629 57.480 58.200 -0.153 0.000 1.096 48 S CB 0.946 64.081 63.200 -0.108 0.000 0.988 48 S HN 0.389 nan 8.310 nan 0.000 0.466 49 V N 5.375 125.125 119.914 -0.272 0.000 2.294 49 V HA 0.393 4.480 4.120 -0.055 0.000 0.272 49 V C -0.055 175.821 176.094 -0.362 0.000 1.027 49 V CA -0.621 61.411 62.300 -0.447 0.000 0.823 49 V CB 1.047 32.495 31.823 -0.624 0.000 1.030 49 V HN 0.876 nan 8.190 nan 0.000 0.457 50 S N 4.922 120.502 115.700 -0.201 0.000 2.665 50 S HA 0.380 4.817 4.470 -0.055 0.000 0.230 50 S C 0.112 174.806 174.600 0.156 0.000 1.326 50 S CA -0.407 57.767 58.200 -0.043 0.000 1.055 50 S CB -0.106 63.086 63.200 -0.013 0.000 1.178 50 S HN 0.643 nan 8.310 nan 0.000 0.489 51 Y N 1.115 121.385 120.300 -0.050 0.000 2.493 51 Y HA 0.088 4.606 4.550 -0.052 0.000 0.275 51 Y C 1.788 177.666 175.900 -0.036 0.000 1.183 51 Y CA -1.442 56.627 58.100 -0.053 0.000 1.258 51 Y CB -0.789 37.630 38.460 -0.068 0.000 1.108 51 Y HN 0.485 nan 8.280 nan 0.000 0.521 52 D N 0.626 121.099 120.400 0.121 0.000 2.204 52 D HA -0.236 4.372 4.640 -0.055 0.000 0.189 52 D C 1.167 177.498 176.300 0.051 0.000 1.006 52 D CA 1.780 55.816 54.000 0.059 0.000 0.855 52 D CB 0.220 41.039 40.800 0.032 0.000 0.946 52 D HN 0.059 nan 8.370 nan 0.000 0.448 53 Q N -0.113 119.719 119.800 0.053 0.000 2.490 53 Q HA 0.466 4.773 4.340 -0.055 0.000 0.397 53 Q C -0.921 175.116 176.000 0.061 0.000 0.937 53 Q CA -0.334 55.497 55.803 0.046 0.000 1.108 53 Q CB 0.596 29.356 28.738 0.035 0.000 1.336 53 Q HN 0.384 nan 8.270 nan 0.000 0.410 54 A N 0.302 123.164 122.820 0.070 0.000 2.466 54 A HA 0.351 4.638 4.320 -0.055 0.000 0.238 54 A C 0.067 177.756 177.584 0.175 0.000 1.074 54 A CA 0.471 52.573 52.037 0.107 0.000 0.774 54 A CB 0.423 19.467 19.000 0.074 0.000 1.015 54 A HN 0.273 nan 8.150 nan 0.000 0.498 55 T N 1.956 116.679 114.554 0.282 0.000 3.077 55 T HA 0.411 4.728 4.350 -0.055 0.000 0.359 55 T C 0.032 174.816 174.700 0.139 0.000 1.108 55 T CA -0.047 62.161 62.100 0.181 0.000 1.170 55 T CB 0.287 69.225 68.868 0.117 0.000 1.045 55 T HN 0.953 nan 8.240 nan 0.000 0.505 56 S N 2.805 118.464 115.700 -0.069 0.000 2.593 56 S HA 0.585 5.022 4.470 -0.055 0.000 0.269 56 S C 0.817 175.281 174.600 -0.228 0.000 1.334 56 S CA -0.737 57.147 58.200 -0.527 0.000 1.015 56 S CB 1.076 64.079 63.200 -0.328 0.000 0.912 56 S HN 0.552 nan 8.310 nan 0.000 0.541 57 L N 0.085 121.172 121.223 -0.226 0.000 2.775 57 L HA 0.458 4.765 4.340 -0.055 0.000 0.175 57 L C 0.925 177.785 176.870 -0.016 0.000 1.110 57 L CA -0.121 54.672 54.840 -0.078 0.000 0.862 57 L CB 0.186 42.215 42.059 -0.051 0.000 1.381 57 L HN 0.560 nan 8.230 nan 0.000 0.499 58 R N -0.362 120.129 120.500 -0.016 0.000 2.764 58 R HA 0.595 4.902 4.340 -0.055 0.000 0.270 58 R C -1.600 174.690 176.300 -0.016 0.000 1.014 58 R CA -0.656 55.460 56.100 0.027 0.000 0.904 58 R CB 3.189 33.491 30.300 0.004 0.000 1.236 58 R HN -0.025 nan 8.270 nan 0.000 0.466 59 I N 1.825 122.359 120.570 -0.059 0.000 2.569 59 I HA 0.534 4.671 4.170 -0.055 0.000 0.296 59 I C -1.668 174.397 176.117 -0.088 0.000 1.028 59 I CA -1.050 60.137 61.300 -0.189 0.000 1.082 59 I CB 1.848 39.499 38.000 -0.582 0.000 1.264 59 I HN 0.507 nan 8.210 nan 0.000 0.429 60 L N 7.162 128.364 121.223 -0.035 0.000 2.434 60 L HA 0.544 4.851 4.340 -0.055 0.000 0.260 60 L C -1.617 175.270 176.870 0.029 0.000 0.983 60 L CA -0.382 54.455 54.840 -0.006 0.000 0.820 60 L CB 1.974 44.033 42.059 0.001 0.000 1.361 60 L HN 0.616 nan 8.230 nan 0.000 0.410 61 N N 2.369 121.079 118.700 0.017 0.000 2.527 61 N HA 0.210 4.917 4.740 -0.055 0.000 0.236 61 N C -0.389 175.118 175.510 -0.004 0.000 0.999 61 N CA -0.365 52.702 53.050 0.028 0.000 0.935 61 N CB 0.565 39.060 38.487 0.014 0.000 1.132 61 N HN 0.758 nan 8.380 nan 0.000 0.511 62 N N 2.990 121.687 118.700 -0.005 0.000 2.370 62 N HA 0.130 4.837 4.740 -0.055 0.000 0.198 62 N C 1.074 176.453 175.510 -0.218 0.000 1.156 62 N CA 0.439 53.458 53.050 -0.053 0.000 0.839 62 N CB -0.081 38.422 38.487 0.027 0.000 0.989 62 N HN 0.644 nan 8.380 nan 0.000 0.468 63 G N -0.383 108.319 108.800 -0.162 0.000 2.195 63 G HA2 -0.322 3.605 3.960 -0.055 0.000 0.246 63 G HA3 -0.322 3.605 3.960 -0.055 0.000 0.246 63 G C 0.605 175.395 174.900 -0.182 0.000 0.984 63 G CA 0.541 45.507 45.100 -0.223 0.000 0.633 63 G HN 0.620 nan 8.290 nan 0.000 0.525 64 H N -0.085 119.063 119.070 0.131 0.000 3.017 64 H HA 0.681 5.242 4.556 0.009 0.000 0.255 64 H C 1.054 176.511 175.328 0.216 0.000 0.990 64 H CA 0.895 57.094 56.048 0.252 0.000 1.205 64 H CB 1.037 30.889 29.762 0.149 0.000 1.460 64 H HN 1.079 nan 8.280 nan 0.000 0.478 65 A N 0.485 123.400 122.820 0.158 0.000 2.490 65 A HA 0.402 4.689 4.320 -0.055 0.000 0.292 65 A C -1.638 175.956 177.584 0.016 0.000 1.047 65 A CA -0.959 51.077 52.037 -0.001 0.000 0.632 65 A CB -0.035 18.855 19.000 -0.182 0.000 1.323 65 A HN 0.207 nan 8.150 nan 0.000 0.448 66 F N 0.276 120.227 119.950 0.002 0.000 2.375 66 F HA 0.788 5.273 4.527 -0.070 0.000 0.333 66 F C -0.198 175.601 175.800 -0.002 0.000 1.104 66 F CA -0.575 57.405 58.000 -0.033 0.000 1.149 66 F CB 0.839 39.799 39.000 -0.067 0.000 1.190 66 F HN 0.417 nan 8.300 nan 0.000 0.533 67 N N 2.053 120.855 118.700 0.170 0.000 2.480 67 N HA 0.421 5.129 4.740 -0.055 0.000 0.289 67 N C -1.689 173.878 175.510 0.094 0.000 1.073 67 N CA -0.692 52.423 53.050 0.108 0.000 0.885 67 N CB 2.229 40.764 38.487 0.079 0.000 1.421 67 N HN 0.520 nan 8.380 nan 0.000 0.503 68 V N 1.324 121.307 119.914 0.115 0.000 2.406 68 V HA 0.277 4.364 4.120 -0.055 0.000 0.272 68 V C 0.332 176.463 176.094 0.061 0.000 1.043 68 V CA -0.376 61.925 62.300 0.002 0.000 0.915 68 V CB 0.897 32.733 31.823 0.021 0.000 0.988 68 V HN 0.637 nan 8.190 nan 0.000 0.466 69 E N 3.884 124.051 120.200 -0.053 0.000 2.214 69 E HA 0.641 4.958 4.350 -0.055 0.000 0.274 69 E C -1.393 175.111 176.600 -0.161 0.000 0.977 69 E CA -0.347 56.062 56.400 0.015 0.000 0.827 69 E CB 1.182 30.888 29.700 0.010 0.000 1.130 69 E HN 0.420 nan 8.360 nan 0.000 0.394 70 F N 1.244 121.224 119.950 0.049 0.000 2.579 70 F HA 0.253 4.748 4.527 -0.054 0.000 0.324 70 F C -0.037 175.798 175.800 0.059 0.000 1.058 70 F CA -0.989 57.042 58.000 0.052 0.000 0.944 70 F CB 1.412 40.421 39.000 0.015 0.000 1.245 70 F HN 0.349 nan 8.300 nan 0.000 0.477 71 D N 1.609 122.154 120.400 0.242 0.000 2.336 71 D HA 0.088 4.695 4.640 -0.055 0.000 0.249 71 D C -0.176 176.246 176.300 0.203 0.000 1.213 71 D CA -0.124 53.981 54.000 0.176 0.000 0.870 71 D CB 0.530 41.404 40.800 0.123 0.000 1.076 71 D HN 0.555 nan 8.370 nan 0.000 0.483 72 D N 1.142 121.682 120.400 0.234 0.000 2.525 72 D HA -0.057 4.550 4.640 -0.055 0.000 0.229 72 D C 1.139 177.616 176.300 0.296 0.000 1.202 72 D CA -0.214 53.950 54.000 0.273 0.000 0.828 72 D CB -0.184 40.915 40.800 0.498 0.000 1.008 72 D HN 0.209 nan 8.370 nan 0.000 0.493 73 S N -0.374 115.448 115.700 0.203 0.000 2.447 73 S HA -0.124 4.313 4.470 -0.055 0.000 0.233 73 S C 0.906 175.594 174.600 0.146 0.000 1.006 73 S CA 0.403 58.709 58.200 0.177 0.000 0.957 73 S CB -0.485 62.786 63.200 0.119 0.000 0.773 73 S HN 0.607 nan 8.310 nan 0.000 0.507 74 Q N -0.743 119.119 119.800 0.104 0.000 2.648 74 Q HA 0.422 4.730 4.340 -0.055 0.000 0.300 74 Q C -2.088 173.921 176.000 0.015 0.000 0.954 74 Q CA -1.084 54.753 55.803 0.056 0.000 0.757 74 Q CB 0.226 28.992 28.738 0.046 0.000 1.482 74 Q HN -0.095 nan 8.270 nan 0.000 0.437 75 D N 1.329 121.720 120.400 -0.015 0.000 2.540 75 D HA 0.083 4.690 4.640 -0.055 0.000 0.237 75 D C -0.072 176.223 176.300 -0.008 0.000 1.181 75 D CA 0.415 54.392 54.000 -0.037 0.000 1.119 75 D CB 0.490 41.261 40.800 -0.049 0.000 1.119 75 D HN 0.403 nan 8.370 nan 0.000 0.498 76 K N 0.553 120.956 120.400 0.005 0.000 2.157 76 K HA 0.215 4.502 4.320 -0.055 0.000 0.207 76 K C 0.752 177.372 176.600 0.033 0.000 1.030 76 K CA 0.280 56.583 56.287 0.027 0.000 0.965 76 K CB 0.498 33.029 32.500 0.050 0.000 0.877 76 K HN 0.157 nan 8.250 nan 0.000 0.460 77 A N 2.142 124.967 122.820 0.008 0.000 2.328 77 A HA 0.485 4.772 4.320 -0.055 0.000 0.318 77 A C -0.422 177.219 177.584 0.094 0.000 1.347 77 A CA -0.641 51.414 52.037 0.029 0.000 0.842 77 A CB 0.303 19.134 19.000 -0.281 0.000 1.148 77 A HN 0.097 nan 8.150 nan 0.000 0.499 78 V N 0.430 120.449 119.914 0.176 0.000 3.046 78 V HA 0.909 4.996 4.120 -0.055 0.000 0.316 78 V C -0.978 175.171 176.094 0.092 0.000 1.104 78 V CA -1.109 61.264 62.300 0.122 0.000 1.006 78 V CB 1.783 33.609 31.823 0.005 0.000 1.058 78 V HN 0.713 nan 8.190 nan 0.000 0.440 79 L N 2.114 123.325 121.223 -0.021 0.000 2.381 79 L HA 0.802 5.110 4.340 -0.055 0.000 0.274 79 L C -0.258 176.531 176.870 -0.134 0.000 0.988 79 L CA 0.084 54.795 54.840 -0.216 0.000 0.824 79 L CB 1.556 43.262 42.059 -0.588 0.000 1.263 79 L HN 0.969 nan 8.230 nan 0.000 0.410 80 K N 2.299 122.612 120.400 -0.146 0.000 2.430 80 K HA 0.902 5.189 4.320 -0.055 0.000 0.268 80 K C -0.212 176.315 176.600 -0.122 0.000 1.043 80 K CA -0.601 55.634 56.287 -0.086 0.000 0.899 80 K CB 1.496 33.960 32.500 -0.059 0.000 1.472 80 K HN 0.813 nan 8.250 nan 0.000 0.451 81 G N -0.055 108.698 108.800 -0.078 0.000 2.645 81 G HA2 0.063 3.990 3.960 -0.055 0.000 0.246 81 G HA3 0.063 3.990 3.960 -0.055 0.000 0.246 81 G C 0.547 175.391 174.900 -0.092 0.000 1.322 81 G CA 0.112 45.171 45.100 -0.069 0.000 0.898 81 G HN 1.338 nan 8.290 nan 0.000 0.573 82 G N -0.868 107.908 108.800 -0.040 0.000 2.611 82 G HA2 -0.077 3.851 3.960 -0.055 0.000 0.301 82 G HA3 -0.077 3.851 3.960 -0.055 0.000 0.301 82 G C -0.309 174.604 174.900 0.021 0.000 1.233 82 G CA 1.773 46.880 45.100 0.011 0.000 0.993 82 G HN 1.589 nan 8.290 nan 0.000 0.553 83 P HA 0.236 nan 4.420 nan 0.000 0.249 83 P C 0.719 177.996 177.300 -0.039 0.000 1.229 83 P CA 0.269 63.375 63.100 0.010 0.000 0.788 83 P CB 0.005 31.727 31.700 0.037 0.000 1.072 84 L N 0.694 121.862 121.223 -0.092 0.000 2.349 84 L HA 0.292 4.599 4.340 -0.055 0.000 0.275 84 L C 0.290 177.181 176.870 0.035 0.000 1.115 84 L CA -0.164 54.642 54.840 -0.057 0.000 0.820 84 L CB 0.156 42.115 42.059 -0.167 0.000 1.135 84 L HN -0.248 nan 8.230 nan 0.000 0.445 85 D N 2.443 122.906 120.400 0.104 0.000 2.280 85 D HA 0.571 5.178 4.640 -0.055 0.000 0.236 85 D C 0.511 176.856 176.300 0.074 0.000 1.082 85 D CA 0.593 54.631 54.000 0.063 0.000 0.834 85 D CB 1.826 42.654 40.800 0.045 0.000 1.100 85 D HN 0.764 nan 8.370 nan 0.000 0.486 86 G N 2.237 111.043 108.800 0.010 0.000 2.545 86 G HA2 -0.143 3.784 3.960 -0.055 0.000 0.216 86 G HA3 -0.143 3.784 3.960 -0.055 0.000 0.216 86 G C -0.566 174.319 174.900 -0.026 0.000 1.314 86 G CA -0.575 44.491 45.100 -0.057 0.000 0.906 86 G HN 0.521 nan 8.290 nan 0.000 0.563 87 T N 0.288 114.757 114.554 -0.142 0.000 2.863 87 T HA 0.650 4.968 4.350 -0.055 0.000 0.285 87 T C -1.396 173.154 174.700 -0.249 0.000 1.009 87 T CA -0.151 61.885 62.100 -0.106 0.000 0.989 87 T CB 1.657 70.444 68.868 -0.135 0.000 1.004 87 T HN 0.561 nan 8.240 nan 0.000 0.455 88 Y N 1.362 121.541 120.300 -0.202 0.000 2.338 88 Y HA 0.469 4.986 4.550 -0.056 0.000 0.333 88 Y C 0.646 176.412 175.900 -0.223 0.000 0.968 88 Y CA -1.059 56.907 58.100 -0.223 0.000 1.123 88 Y CB 1.380 39.746 38.460 -0.156 0.000 1.165 88 Y HN 0.335 nan 8.280 nan 0.000 0.452 89 R N 2.721 122.985 120.500 -0.393 0.000 2.308 89 R HA 0.334 4.641 4.340 -0.055 0.000 0.305 89 R C -0.859 175.302 176.300 -0.232 0.000 1.053 89 R CA -1.021 54.838 56.100 -0.402 0.000 0.957 89 R CB 1.009 30.848 30.300 -0.768 0.000 1.022 89 R HN 0.523 nan 8.270 nan 0.000 0.461 90 L N 4.457 125.585 121.223 -0.159 0.000 2.462 90 L HA 0.072 4.380 4.340 -0.055 0.000 0.272 90 L C 0.530 177.277 176.870 -0.205 0.000 1.166 90 L CA 0.863 55.437 54.840 -0.443 0.000 0.880 90 L CB 0.504 42.112 42.059 -0.751 0.000 1.142 90 L HN 0.796 nan 8.230 nan 0.000 0.473 91 I N 2.622 123.143 120.570 -0.081 0.000 3.971 91 I HA 0.199 4.336 4.170 -0.055 0.000 0.303 91 I C -0.175 176.046 176.117 0.174 0.000 1.233 91 I CA 0.028 61.415 61.300 0.145 0.000 1.346 91 I CB 0.358 38.502 38.000 0.240 0.000 1.273 91 I HN 0.867 nan 8.210 nan 0.000 0.448 92 Q N 0.785 120.621 119.800 0.060 0.000 2.472 92 Q HA 0.533 4.840 4.340 -0.055 0.000 0.281 92 Q C -1.801 174.247 176.000 0.080 0.000 0.997 92 Q CA -0.760 55.146 55.803 0.171 0.000 0.828 92 Q CB 2.001 30.808 28.738 0.116 0.000 1.443 92 Q HN 0.208 nan 8.270 nan 0.000 0.390 93 I N 3.121 123.799 120.570 0.179 0.000 2.466 93 I HA 0.521 4.658 4.170 -0.055 0.000 0.289 93 I C -0.630 175.471 176.117 -0.028 0.000 1.026 93 I CA -0.746 60.592 61.300 0.063 0.000 1.078 93 I CB 1.691 39.838 38.000 0.246 0.000 1.249 93 I HN 0.794 nan 8.210 nan 0.000 0.429 94 H N 5.189 124.169 119.070 -0.149 0.000 2.977 94 H HA 0.673 5.199 4.556 -0.050 0.000 0.350 94 H C -1.814 173.119 175.328 -0.658 0.000 1.238 94 H CA -1.230 54.481 56.048 -0.562 0.000 1.124 94 H CB 2.720 32.270 29.762 -0.354 0.000 1.866 94 H HN 0.535 nan 8.280 nan 0.000 0.550 95 M N 1.891 121.018 119.600 -0.788 0.000 2.395 95 M HA 0.299 4.746 4.480 -0.055 0.000 0.307 95 M C -1.761 174.265 176.300 -0.457 0.000 1.091 95 M CA -0.675 54.300 55.300 -0.541 0.000 0.919 95 M CB 2.285 34.589 32.600 -0.493 0.000 1.662 95 M HN 0.679 nan 8.290 nan 0.000 0.440 96 H N 2.962 121.989 119.070 -0.071 0.000 2.488 96 H HA 0.600 5.125 4.556 -0.051 0.000 0.322 96 H C -1.182 174.161 175.328 0.025 0.000 1.078 96 H CA -0.386 55.678 56.048 0.027 0.000 1.260 96 H CB 2.035 31.842 29.762 0.075 0.000 1.425 96 H HN 0.527 nan 8.280 nan 0.000 0.471 97 V N 2.571 122.579 119.914 0.158 0.000 2.962 97 V HA 0.703 4.790 4.120 -0.055 0.000 0.313 97 V C -0.043 176.182 176.094 0.218 0.000 1.099 97 V CA -0.479 61.900 62.300 0.131 0.000 0.971 97 V CB 2.331 34.205 31.823 0.086 0.000 1.028 97 V HN 0.902 nan 8.190 nan 0.000 0.430 98 G N 1.765 110.666 108.800 0.169 0.000 2.552 98 G HA2 0.476 4.403 3.960 -0.055 0.000 0.318 98 G HA3 0.476 4.403 3.960 -0.055 0.000 0.318 98 G C 0.765 175.773 174.900 0.179 0.000 1.240 98 G CA 0.227 45.469 45.100 0.237 0.000 1.002 98 G HN 1.221 nan 8.290 nan 0.000 0.493 99 S N -1.389 114.424 115.700 0.189 0.000 2.503 99 S HA 0.290 4.727 4.470 -0.055 0.000 0.217 99 S C 0.676 175.337 174.600 0.101 0.000 0.999 99 S CA -0.020 58.258 58.200 0.130 0.000 0.914 99 S CB -0.244 63.034 63.200 0.129 0.000 0.782 99 S HN 0.319 nan 8.310 nan 0.000 0.520 100 L N 0.764 122.047 121.223 0.099 0.000 2.350 100 L HA 0.519 4.827 4.340 -0.055 0.000 0.260 100 L C 0.039 176.938 176.870 0.047 0.000 1.015 100 L CA -0.933 53.947 54.840 0.066 0.000 0.821 100 L CB 1.500 43.595 42.059 0.059 0.000 1.370 100 L HN -0.172 nan 8.230 nan 0.000 0.416 101 D N 1.468 121.888 120.400 0.032 0.000 2.182 101 D HA -0.104 4.503 4.640 -0.055 0.000 0.201 101 D C 1.681 177.967 176.300 -0.022 0.000 0.986 101 D CA 1.466 55.477 54.000 0.019 0.000 0.847 101 D CB 0.097 40.908 40.800 0.018 0.000 0.942 101 D HN 0.785 nan 8.370 nan 0.000 0.467 102 G N -0.254 108.524 108.800 -0.037 0.000 3.327 102 G HA2 0.092 4.019 3.960 -0.055 0.000 0.240 102 G HA3 0.092 4.019 3.960 -0.055 0.000 0.240 102 G C 0.104 174.930 174.900 -0.124 0.000 1.222 102 G CA -0.187 44.859 45.100 -0.089 0.000 0.871 102 G HN 0.324 nan 8.290 nan 0.000 0.525 103 Q N -3.010 116.719 119.800 -0.118 0.000 2.522 103 Q HA 0.590 4.897 4.340 -0.055 0.000 0.285 103 Q C 0.070 175.907 176.000 -0.271 0.000 0.982 103 Q CA -0.470 55.187 55.803 -0.243 0.000 0.805 103 Q CB 1.388 30.080 28.738 -0.077 0.000 1.457 103 Q HN 0.447 nan 8.270 nan 0.000 0.394 104 G N 0.805 109.193 108.800 -0.688 0.000 3.514 104 G HA2 -0.170 3.757 3.960 -0.055 0.000 0.197 104 G HA3 -0.170 3.757 3.960 -0.055 0.000 0.197 104 G C 0.051 174.696 174.900 -0.425 0.000 1.098 104 G CA 0.075 44.902 45.100 -0.454 0.000 0.884 104 G HN 1.233 nan 8.290 nan 0.000 0.433 105 S N 0.620 116.142 115.700 -0.296 0.000 2.593 105 S HA 0.584 5.022 4.470 -0.055 0.000 0.269 105 S C 0.851 175.365 174.600 -0.144 0.000 1.334 105 S CA 0.709 58.899 58.200 -0.017 0.000 1.015 105 S CB 2.072 65.450 63.200 0.297 0.000 0.912 105 S HN 0.414 nan 8.310 nan 0.000 0.541 106 E N 0.768 120.997 120.200 0.050 0.000 2.079 106 E HA 0.030 4.347 4.350 -0.055 0.000 0.191 106 E C -0.107 176.449 176.600 -0.074 0.000 0.961 106 E CA 0.503 56.899 56.400 -0.007 0.000 0.823 106 E CB -0.160 29.494 29.700 -0.077 0.000 0.789 106 E HN 0.779 nan 8.360 nan 0.000 0.459 107 H N 0.636 119.794 119.070 0.146 0.000 2.629 107 H HA 0.136 4.659 4.556 -0.055 0.000 0.357 107 H C 0.025 175.465 175.328 0.187 0.000 1.121 107 H CA 0.404 56.541 56.048 0.148 0.000 1.406 107 H CB 0.973 30.874 29.762 0.231 0.000 1.456 107 H HN 0.016 nan 8.280 nan 0.000 0.579 108 T N -0.828 113.802 114.554 0.128 0.000 2.907 108 T HA 0.595 4.912 4.350 -0.055 0.000 0.292 108 T C -0.802 173.847 174.700 -0.085 0.000 1.043 108 T CA -1.025 61.056 62.100 -0.031 0.000 1.003 108 T CB 1.249 70.059 68.868 -0.097 0.000 1.084 108 T HN 0.268 nan 8.240 nan 0.000 0.483 109 V N 2.616 122.439 119.914 -0.151 0.000 2.350 109 V HA 0.344 4.431 4.120 -0.055 0.000 0.285 109 V C -0.373 175.630 176.094 -0.151 0.000 1.014 109 V CA -0.604 61.582 62.300 -0.189 0.000 0.831 109 V CB 0.668 32.432 31.823 -0.098 0.000 1.000 109 V HN 1.116 nan 8.190 nan 0.000 0.433 110 D N 4.870 125.181 120.400 -0.148 0.000 2.708 110 D HA -0.182 4.425 4.640 -0.055 0.000 0.236 110 D C 1.082 177.326 176.300 -0.094 0.000 1.146 110 D CA 0.957 54.903 54.000 -0.091 0.000 0.662 110 D CB -0.435 40.338 40.800 -0.044 0.000 1.059 110 D HN 0.817 nan 8.370 nan 0.000 0.428 111 K N -2.687 117.647 120.400 -0.110 0.000 3.587 111 K HA -0.239 4.049 4.320 -0.055 0.000 0.294 111 K C 0.576 177.088 176.600 -0.145 0.000 1.279 111 K CA 1.297 57.520 56.287 -0.108 0.000 1.004 111 K CB -1.278 31.174 32.500 -0.080 0.000 1.276 111 K HN 0.537 nan 8.250 nan 0.000 0.459 112 K N 2.269 122.558 120.400 -0.185 0.000 2.298 112 K HA 0.155 4.442 4.320 -0.055 0.000 0.280 112 K C -0.329 176.053 176.600 -0.363 0.000 1.032 112 K CA 0.216 56.335 56.287 -0.280 0.000 0.958 112 K CB 0.499 32.798 32.500 -0.335 0.000 0.978 112 K HN 0.003 nan 8.250 nan 0.000 0.472 113 K N 2.769 122.935 120.400 -0.390 0.000 2.164 113 K HA 0.254 4.541 4.320 -0.055 0.000 0.258 113 K C -1.015 175.298 176.600 -0.478 0.000 0.951 113 K CA -0.677 55.388 56.287 -0.371 0.000 0.844 113 K CB 1.115 33.398 32.500 -0.362 0.000 1.099 113 K HN 0.361 nan 8.250 nan 0.000 0.435 114 Y N -0.231 119.917 120.300 -0.253 0.000 2.519 114 Y HA 0.251 4.767 4.550 -0.056 0.000 0.324 114 Y C 1.308 177.147 175.900 -0.101 0.000 1.214 114 Y CA -0.294 57.716 58.100 -0.151 0.000 1.260 114 Y CB 1.286 39.689 38.460 -0.095 0.000 1.311 114 Y HN 0.753 nan 8.280 nan 0.000 0.505 115 A N 0.858 123.754 122.820 0.127 0.000 2.067 115 A HA 0.369 4.656 4.320 -0.055 0.000 0.219 115 A C 0.704 178.335 177.584 0.078 0.000 1.158 115 A CA 1.581 53.662 52.037 0.073 0.000 0.661 115 A CB -0.538 18.519 19.000 0.095 0.000 0.801 115 A HN 0.758 nan 8.150 nan 0.000 0.452 116 A N -1.649 121.248 122.820 0.128 0.000 2.586 116 A HA 0.638 4.925 4.320 -0.055 0.000 0.291 116 A C -1.051 176.622 177.584 0.147 0.000 1.062 116 A CA -0.251 51.843 52.037 0.095 0.000 0.666 116 A CB 0.653 19.671 19.000 0.029 0.000 1.281 116 A HN 0.212 nan 8.150 nan 0.000 0.421 117 E N 0.624 120.881 120.200 0.094 0.000 2.260 117 E HA 0.518 4.836 4.350 -0.055 0.000 0.266 117 E C -1.882 174.661 176.600 -0.095 0.000 0.887 117 E CA -0.650 55.781 56.400 0.050 0.000 0.777 117 E CB 1.345 31.108 29.700 0.105 0.000 1.205 117 E HN 0.517 nan 8.360 nan 0.000 0.414 118 L N 4.155 125.331 121.223 -0.079 0.000 2.312 118 L HA 0.372 4.679 4.340 -0.055 0.000 0.281 118 L C -0.817 176.056 176.870 0.005 0.000 1.070 118 L CA -0.068 54.718 54.840 -0.090 0.000 0.805 118 L CB 0.876 42.936 42.059 0.001 0.000 1.174 118 L HN 0.641 nan 8.230 nan 0.000 0.434 119 H N 4.485 123.483 119.070 -0.119 0.000 2.589 119 H HA 0.485 5.008 4.556 -0.056 0.000 0.335 119 H C -1.046 174.150 175.328 -0.220 0.000 1.019 119 H CA -0.954 55.036 56.048 -0.097 0.000 1.213 119 H CB 1.563 31.284 29.762 -0.068 0.000 1.472 119 H HN 0.311 nan 8.280 nan 0.000 0.508 120 L N 4.613 125.871 121.223 0.059 0.000 2.283 120 L HA 0.225 4.532 4.340 -0.055 0.000 0.281 120 L C -0.441 176.359 176.870 -0.116 0.000 1.033 120 L CA -0.513 54.301 54.840 -0.042 0.000 0.848 120 L CB 1.195 43.307 42.059 0.088 0.000 1.226 120 L HN 0.383 nan 8.230 nan 0.000 0.429 121 V N 2.878 122.678 119.914 -0.191 0.000 2.488 121 V HA 0.301 4.388 4.120 -0.055 0.000 0.277 121 V C -0.254 175.713 176.094 -0.211 0.000 1.046 121 V CA -0.461 61.788 62.300 -0.085 0.000 0.986 121 V CB 0.359 32.222 31.823 0.066 0.000 0.989 121 V HN 0.642 nan 8.190 nan 0.000 0.475 122 H N 3.545 122.665 119.070 0.083 0.000 2.690 122 H HA 0.648 5.173 4.556 -0.052 0.000 0.368 122 H C -0.610 174.915 175.328 0.329 0.000 1.150 122 H CA -0.661 55.459 56.048 0.120 0.000 1.174 122 H CB 1.615 31.400 29.762 0.039 0.000 1.684 122 H HN 0.796 nan 8.280 nan 0.000 0.538 123 W N 1.139 122.669 121.300 0.384 0.000 2.761 123 W HA 0.444 5.071 4.660 -0.056 0.000 0.340 123 W C -0.781 175.761 176.519 0.038 0.000 1.072 123 W CA -0.910 56.605 57.345 0.284 0.000 1.215 123 W CB 1.007 30.626 29.460 0.266 0.000 1.420 123 W HN 0.434 nan 8.180 nan 0.000 0.519 124 N N 2.897 121.588 118.700 -0.014 0.000 2.431 124 N HA 0.018 4.726 4.740 -0.055 0.000 0.265 124 N C 0.565 175.932 175.510 -0.239 0.000 1.184 124 N CA 0.509 53.183 53.050 -0.628 0.000 0.943 124 N CB 0.953 39.168 38.487 -0.453 0.000 1.080 124 N HN 0.529 nan 8.380 nan 0.000 0.477 128 Y N 1.168 121.518 120.300 0.083 0.000 2.442 128 Y HA 0.371 4.888 4.550 -0.055 0.000 0.250 128 Y C 1.810 177.750 175.900 0.067 0.000 1.113 128 Y CA 0.468 58.608 58.100 0.067 0.000 1.273 128 Y CB 1.369 39.855 38.460 0.044 0.000 1.138 128 Y HN 0.416 nan 8.280 nan 0.000 0.522 129 G N 0.456 109.416 108.800 0.267 0.000 2.956 129 G HA2 -0.271 3.656 3.960 -0.055 0.000 0.210 129 G HA3 -0.271 3.656 3.960 -0.055 0.000 0.210 129 G C -0.118 174.803 174.900 0.035 0.000 1.316 129 G CA 0.331 45.529 45.100 0.163 0.000 0.819 129 G HN 0.447 nan 8.290 nan 0.000 0.544 130 D N -1.668 118.541 120.400 -0.318 0.000 2.692 130 D HA 0.547 5.154 4.640 -0.055 0.000 0.303 130 D C 0.623 176.222 176.300 -1.169 0.000 1.278 130 D CA -0.142 53.267 54.000 -0.984 0.000 0.852 130 D CB -0.145 40.396 40.800 -0.431 0.000 1.375 130 D HN 0.373 nan 8.370 nan 0.000 0.453 131 F N 0.843 119.912 119.950 -1.467 0.000 2.126 131 F HA 0.066 4.563 4.527 -0.050 0.000 0.299 131 F C 2.189 177.760 175.800 -0.382 0.000 1.096 131 F CA 2.679 60.136 58.000 -0.906 0.000 1.255 131 F CB -0.441 38.172 39.000 -0.646 0.000 0.997 131 F HN 0.511 nan 8.300 nan 0.000 0.479 132 G N 0.381 109.048 108.800 -0.223 0.000 2.440 132 G HA2 -0.238 3.689 3.960 -0.055 0.000 0.218 132 G HA3 -0.238 3.689 3.960 -0.055 0.000 0.218 132 G C 1.766 176.522 174.900 -0.240 0.000 1.154 132 G CA 0.763 45.758 45.100 -0.175 0.000 0.767 132 G HN 0.209 nan 8.290 nan 0.000 0.552 133 K N 0.893 121.155 120.400 -0.230 0.000 2.062 133 K HA 0.112 4.399 4.320 -0.055 0.000 0.205 133 K C 2.905 179.348 176.600 -0.261 0.000 1.051 133 K CA 1.058 57.234 56.287 -0.186 0.000 0.941 133 K CB -0.758 31.689 32.500 -0.087 0.000 0.719 133 K HN 0.252 nan 8.250 nan 0.000 0.440 134 A N 1.700 124.376 122.820 -0.240 0.000 1.940 134 A HA -0.130 4.158 4.320 -0.055 0.000 0.219 134 A C 2.138 179.521 177.584 -0.335 0.000 1.176 134 A CA 1.870 53.794 52.037 -0.189 0.000 0.631 134 A CB -0.794 18.252 19.000 0.077 0.000 0.814 134 A HN 0.184 nan 8.150 nan 0.000 0.446 135 V N -2.770 116.876 119.914 -0.445 0.000 3.623 135 V HA 0.014 4.101 4.120 -0.055 0.000 0.274 135 V C 1.030 176.972 176.094 -0.253 0.000 1.244 135 V CA 1.397 63.473 62.300 -0.375 0.000 1.182 135 V CB -1.014 30.536 31.823 -0.456 0.000 0.925 135 V HN 0.613 nan 8.190 nan 0.000 0.462 136 Q N -0.223 119.414 119.800 -0.272 0.000 2.194 136 Q HA 0.316 4.623 4.340 -0.055 0.000 0.214 136 Q C -0.135 175.712 176.000 -0.255 0.000 0.838 136 Q CA -0.076 55.597 55.803 -0.218 0.000 0.972 136 Q CB 0.675 29.294 28.738 -0.199 0.000 1.131 136 Q HN 0.626 nan 8.270 nan 0.000 0.498 137 Q N 0.650 120.256 119.800 -0.324 0.000 2.365 137 Q HA 0.224 4.532 4.340 -0.055 0.000 0.269 137 Q C -1.986 173.929 176.000 -0.143 0.000 1.061 137 Q CA -2.062 53.545 55.803 -0.326 0.000 0.816 137 Q CB 1.712 30.007 28.738 -0.738 0.000 1.325 137 Q HN -0.067 nan 8.270 nan 0.000 0.446 138 P HA -0.125 nan 4.420 nan 0.000 0.225 138 P C 0.047 177.369 177.300 0.037 0.000 1.148 138 P CA 1.225 64.322 63.100 -0.005 0.000 0.779 138 P CB 0.431 32.139 31.700 0.012 0.000 0.780 139 D N -1.675 118.776 120.400 0.086 0.000 2.720 139 D HA 0.154 4.761 4.640 -0.055 0.000 0.285 139 D C 1.439 177.922 176.300 0.305 0.000 1.359 139 D CA -0.548 53.561 54.000 0.180 0.000 0.818 139 D CB -0.876 40.048 40.800 0.205 0.000 1.108 139 D HN 0.000 nan 8.370 nan 0.000 0.474 140 G N 0.124 109.038 108.800 0.189 0.000 2.551 140 G HA2 0.203 4.130 3.960 -0.055 0.000 0.216 140 G HA3 0.203 4.130 3.960 -0.055 0.000 0.216 140 G C 0.587 175.679 174.900 0.321 0.000 1.137 140 G CA 0.251 45.499 45.100 0.247 0.000 0.798 140 G HN 0.288 nan 8.290 nan 0.000 0.536 141 L N -0.538 120.841 121.223 0.260 0.000 2.333 141 L HA 0.786 5.094 4.340 -0.055 0.000 0.263 141 L C -0.686 176.215 176.870 0.052 0.000 1.014 141 L CA -1.234 53.755 54.840 0.248 0.000 0.820 141 L CB 2.472 44.573 42.059 0.070 0.000 1.352 141 L HN -0.030 nan 8.230 nan 0.000 0.421 142 A N 1.515 124.279 122.820 -0.094 0.000 2.414 142 A HA 0.732 5.019 4.320 -0.055 0.000 0.286 142 A C -1.223 176.173 177.584 -0.313 0.000 1.073 142 A CA -0.414 51.339 52.037 -0.473 0.000 0.727 142 A CB 1.537 19.930 19.000 -1.011 0.000 1.215 142 A HN 0.326 nan 8.150 nan 0.000 0.430 143 V N 3.075 122.650 119.914 -0.565 0.000 2.448 143 V HA 0.427 4.514 4.120 -0.055 0.000 0.295 143 V C -0.526 175.373 176.094 -0.325 0.000 1.025 143 V CA -0.571 61.415 62.300 -0.524 0.000 0.859 143 V CB 1.514 32.623 31.823 -1.191 0.000 0.988 143 V HN 0.809 nan 8.190 nan 0.000 0.431 144 L N 5.075 126.274 121.223 -0.039 0.000 2.261 144 L HA 0.749 5.056 4.340 -0.055 0.000 0.289 144 L C 0.611 177.579 176.870 0.163 0.000 1.059 144 L CA 0.384 55.245 54.840 0.035 0.000 0.816 144 L CB 0.592 42.700 42.059 0.081 0.000 1.191 144 L HN 0.730 nan 8.230 nan 0.000 0.431 145 G N 6.418 115.345 108.800 0.212 0.000 2.332 145 G HA2 0.617 4.544 3.960 -0.055 0.000 0.310 145 G HA3 0.617 4.544 3.960 -0.055 0.000 0.310 145 G C -0.822 174.027 174.900 -0.086 0.000 1.123 145 G CA -0.429 44.817 45.100 0.243 0.000 0.873 145 G HN 0.586 nan 8.290 nan 0.000 0.460 146 I N 1.973 122.470 120.570 -0.122 0.000 2.478 146 I HA 0.288 4.426 4.170 -0.055 0.000 0.287 146 I C -0.726 175.254 176.117 -0.229 0.000 1.042 146 I CA -0.649 60.536 61.300 -0.193 0.000 1.067 146 I CB 1.854 39.837 38.000 -0.029 0.000 1.233 146 I HN 0.243 nan 8.210 nan 0.000 0.431 147 F N 5.834 125.720 119.950 -0.107 0.000 2.406 147 F HA 0.376 4.870 4.527 -0.055 0.000 0.327 147 F C 0.048 175.768 175.800 -0.133 0.000 1.153 147 F CA -0.337 57.520 58.000 -0.239 0.000 1.218 147 F CB 0.445 38.936 39.000 -0.849 0.000 1.215 147 F HN 0.172 nan 8.300 nan 0.000 0.570 148 L N 2.241 123.571 121.223 0.178 0.000 2.362 148 L HA 0.463 4.770 4.340 -0.055 0.000 0.275 148 L C -0.479 176.528 176.870 0.228 0.000 0.998 148 L CA -0.715 54.219 54.840 0.156 0.000 0.820 148 L CB 1.841 43.970 42.059 0.117 0.000 1.270 148 L HN 0.633 nan 8.230 nan 0.000 0.415 149 K N 2.314 122.836 120.400 0.202 0.000 2.422 149 K HA 0.733 5.020 4.320 -0.055 0.000 0.251 149 K C -1.269 175.415 176.600 0.140 0.000 0.933 149 K CA -0.842 55.570 56.287 0.208 0.000 0.798 149 K CB 2.002 34.652 32.500 0.249 0.000 1.238 149 K HN 0.187 nan 8.250 nan 0.000 0.428 150 V N 2.623 122.605 119.914 0.113 0.000 2.599 150 V HA 0.353 4.440 4.120 -0.055 0.000 0.300 150 V C 0.824 176.965 176.094 0.079 0.000 1.034 150 V CA 1.147 63.502 62.300 0.093 0.000 1.115 150 V CB 0.172 32.039 31.823 0.074 0.000 0.934 150 V HN 1.069 nan 8.190 nan 0.000 0.485 151 G N 3.539 112.385 108.800 0.076 0.000 2.795 151 G HA2 0.405 4.333 3.960 -0.055 0.000 0.127 151 G HA3 0.405 4.333 3.960 -0.055 0.000 0.127 151 G C -0.271 174.665 174.900 0.060 0.000 1.203 151 G CA 0.193 45.331 45.100 0.063 0.000 1.145 151 G HN 0.881 nan 8.290 nan 0.000 0.580 152 S N 0.168 115.902 115.700 0.057 0.000 2.601 152 S HA 0.655 5.092 4.470 -0.055 0.000 0.271 152 S C 0.599 175.238 174.600 0.066 0.000 1.305 152 S CA 0.476 58.708 58.200 0.053 0.000 1.022 152 S CB 1.266 64.493 63.200 0.044 0.000 0.940 152 S HN 1.885 nan 8.310 nan 0.000 0.525 153 A N 1.467 124.323 122.820 0.061 0.000 2.540 153 A HA 0.347 4.634 4.320 -0.055 0.000 0.239 153 A C 0.343 177.977 177.584 0.084 0.000 1.061 153 A CA -0.157 51.923 52.037 0.073 0.000 0.758 153 A CB -0.256 18.777 19.000 0.056 0.000 0.991 153 A HN 0.753 nan 8.150 nan 0.000 0.502 154 K N 3.634 124.102 120.400 0.113 0.000 2.268 154 K HA 0.427 4.714 4.320 -0.055 0.000 0.276 154 K C -2.237 174.442 176.600 0.132 0.000 1.080 154 K CA -2.342 54.019 56.287 0.125 0.000 0.910 154 K CB 1.004 33.598 32.500 0.157 0.000 1.163 154 K HN 0.282 nan 8.250 nan 0.000 0.465 155 P HA -0.161 nan 4.420 nan 0.000 0.215 155 P C 0.938 178.330 177.300 0.154 0.000 1.157 155 P CA 1.459 64.621 63.100 0.104 0.000 0.874 155 P CB 0.234 31.978 31.700 0.074 0.000 0.790 156 G N -0.635 108.269 108.800 0.173 0.000 2.442 156 G HA2 -0.225 3.702 3.960 -0.055 0.000 0.219 156 G HA3 -0.225 3.702 3.960 -0.055 0.000 0.219 156 G C 1.448 176.591 174.900 0.405 0.000 1.141 156 G CA 0.522 45.779 45.100 0.262 0.000 0.763 156 G HN 0.244 nan 8.290 nan 0.000 0.554 157 L N -0.412 121.006 121.223 0.325 0.000 2.313 157 L HA 0.033 4.341 4.340 -0.055 0.000 0.214 157 L C 2.826 179.863 176.870 0.278 0.000 1.119 157 L CA 0.635 55.702 54.840 0.378 0.000 0.809 157 L CB -0.115 42.204 42.059 0.433 0.000 0.933 157 L HN 0.223 nan 8.230 nan 0.000 0.449 158 Q N 0.669 120.581 119.800 0.187 0.000 2.170 158 Q HA -0.221 4.086 4.340 -0.055 0.000 0.203 158 Q C 1.949 178.005 176.000 0.093 0.000 0.976 158 Q CA 1.575 57.429 55.803 0.085 0.000 0.858 158 Q CB 0.097 28.878 28.738 0.070 0.000 0.907 158 Q HN 0.115 nan 8.270 nan 0.000 0.433 159 K N -0.961 119.558 120.400 0.199 0.000 2.063 159 K HA -0.099 4.188 4.320 -0.055 0.000 0.208 159 K C 1.887 178.636 176.600 0.247 0.000 1.048 159 K CA 1.440 57.873 56.287 0.244 0.000 0.928 159 K CB -0.599 32.168 32.500 0.446 0.000 0.713 159 K HN 0.089 nan 8.250 nan 0.000 0.442 160 V N -0.019 119.974 119.914 0.132 0.000 2.323 160 V HA -0.200 3.887 4.120 -0.055 0.000 0.244 160 V C 2.159 178.110 176.094 -0.239 0.000 1.041 160 V CA 1.370 63.563 62.300 -0.178 0.000 1.025 160 V CB -0.417 31.209 31.823 -0.327 0.000 0.656 160 V HN 0.033 nan 8.190 nan 0.000 0.451 161 V N 0.557 120.318 119.914 -0.254 0.000 2.278 161 V HA -0.338 3.750 4.120 -0.055 0.000 0.251 161 V C 2.117 178.071 176.094 -0.233 0.000 1.062 161 V CA 2.393 64.445 62.300 -0.413 0.000 1.038 161 V CB -0.769 30.818 31.823 -0.393 0.000 0.646 161 V HN 0.586 nan 8.190 nan 0.000 0.447 162 D N -1.061 119.272 120.400 -0.112 0.000 2.392 162 D HA -0.060 4.547 4.640 -0.055 0.000 0.228 162 D C 1.459 177.734 176.300 -0.042 0.000 1.003 162 D CA 0.835 54.799 54.000 -0.059 0.000 0.917 162 D CB 0.422 41.215 40.800 -0.011 0.000 0.890 162 D HN 0.417 nan 8.370 nan 0.000 0.532 163 V N -0.050 119.824 119.914 -0.066 0.000 3.432 163 V HA 0.098 4.185 4.120 -0.055 0.000 0.298 163 V C 1.797 177.819 176.094 -0.120 0.000 1.464 163 V CA 0.063 62.331 62.300 -0.053 0.000 1.046 163 V CB 0.187 32.035 31.823 0.041 0.000 0.887 163 V HN 0.045 nan 8.190 nan 0.000 0.441 164 L N 0.302 121.424 121.223 -0.168 0.000 2.079 164 L HA -0.181 4.127 4.340 -0.055 0.000 0.210 164 L C 2.237 179.047 176.870 -0.100 0.000 1.081 164 L CA 2.275 57.019 54.840 -0.161 0.000 0.752 164 L CB -0.464 41.477 42.059 -0.197 0.000 0.896 164 L HN 0.414 nan 8.230 nan 0.000 0.433 165 D N -0.518 119.831 120.400 -0.084 0.000 2.178 165 D HA -0.143 4.465 4.640 -0.055 0.000 0.201 165 D C 2.244 178.516 176.300 -0.046 0.000 0.980 165 D CA 1.135 55.100 54.000 -0.058 0.000 0.842 165 D CB 0.177 40.947 40.800 -0.050 0.000 0.948 165 D HN 0.100 nan 8.370 nan 0.000 0.472 166 S N -0.321 115.351 115.700 -0.047 0.000 2.370 166 S HA -0.124 4.313 4.470 -0.055 0.000 0.226 166 S C 1.628 176.207 174.600 -0.036 0.000 1.033 166 S CA 1.207 59.386 58.200 -0.035 0.000 1.011 166 S CB -0.314 62.870 63.200 -0.028 0.000 0.852 166 S HN 0.575 nan 8.310 nan 0.000 0.457 167 I N -0.845 119.695 120.570 -0.050 0.000 3.731 167 I HA 0.416 4.553 4.170 -0.055 0.000 0.341 167 I C 1.172 177.270 176.117 -0.032 0.000 1.532 167 I CA -0.318 60.957 61.300 -0.042 0.000 1.163 167 I CB 0.142 38.109 38.000 -0.055 0.000 1.339 167 I HN -0.046 nan 8.210 nan 0.000 0.449 168 K N 1.762 122.142 120.400 -0.033 0.000 2.074 168 K HA -0.102 4.185 4.320 -0.055 0.000 0.209 168 K C 0.763 177.350 176.600 -0.021 0.000 1.048 168 K CA 1.942 58.212 56.287 -0.029 0.000 0.926 168 K CB -0.004 32.479 32.500 -0.028 0.000 0.713 168 K HN 0.696 nan 8.250 nan 0.000 0.444 169 T N -1.414 113.130 114.554 -0.016 0.000 2.950 169 T HA 0.229 4.546 4.350 -0.055 0.000 0.288 169 T C -0.546 174.146 174.700 -0.013 0.000 1.035 169 T CA -1.087 61.007 62.100 -0.010 0.000 1.028 169 T CB 1.843 70.707 68.868 -0.008 0.000 1.109 169 T HN 0.073 nan 8.240 nan 0.000 0.514 170 K N 0.177 120.569 120.400 -0.014 0.000 2.472 170 K HA 0.308 4.595 4.320 -0.055 0.000 0.280 170 K C 1.315 177.895 176.600 -0.035 0.000 1.028 170 K CA 1.176 57.442 56.287 -0.035 0.000 1.045 170 K CB -0.688 31.778 32.500 -0.057 0.000 0.902 170 K HN 1.104 nan 8.250 nan 0.000 0.478 171 G N 3.338 112.118 108.800 -0.034 0.000 2.195 171 G HA2 -0.229 3.698 3.960 -0.055 0.000 0.224 171 G HA3 -0.229 3.698 3.960 -0.055 0.000 0.224 171 G C -0.304 174.585 174.900 -0.018 0.000 0.990 171 G CA -0.150 44.934 45.100 -0.026 0.000 0.639 171 G HN 0.590 nan 8.290 nan 0.000 0.514 172 K N 1.413 121.802 120.400 -0.018 0.000 2.205 172 K HA 0.561 4.848 4.320 -0.055 0.000 0.279 172 K C 0.245 176.834 176.600 -0.018 0.000 1.027 172 K CA 0.480 56.757 56.287 -0.017 0.000 0.932 172 K CB 1.340 33.830 32.500 -0.018 0.000 1.032 172 K HN 0.493 nan 8.250 nan 0.000 0.466 173 S N 0.521 116.211 115.700 -0.016 0.000 2.599 173 S HA 0.862 5.299 4.470 -0.055 0.000 0.287 173 S C -1.102 173.491 174.600 -0.012 0.000 1.105 173 S CA -0.993 57.197 58.200 -0.017 0.000 0.899 173 S CB 2.179 65.373 63.200 -0.010 0.000 1.100 173 S HN 0.650 nan 8.310 nan 0.000 0.482 174 A N 0.662 123.477 122.820 -0.008 0.000 2.587 174 A HA 0.671 4.958 4.320 -0.055 0.000 0.293 174 A C -1.048 176.568 177.584 0.054 0.000 1.087 174 A CA -0.719 51.328 52.037 0.018 0.000 0.692 174 A CB 1.223 20.235 19.000 0.019 0.000 1.291 174 A HN 0.931 nan 8.150 nan 0.000 0.407 175 D N -0.046 120.391 120.400 0.062 0.000 2.455 175 D HA 0.201 4.809 4.640 -0.055 0.000 0.241 175 D C -1.133 175.264 176.300 0.162 0.000 1.138 175 D CA 0.644 54.685 54.000 0.069 0.000 0.877 175 D CB 0.422 41.239 40.800 0.028 0.000 1.187 175 D HN 0.328 nan 8.370 nan 0.000 0.451 176 F N 2.547 122.447 119.950 -0.084 0.000 2.605 176 F HA 0.077 4.579 4.527 -0.043 0.000 0.391 176 F C 0.122 175.873 175.800 -0.081 0.000 1.429 176 F CA -0.431 57.507 58.000 -0.103 0.000 1.138 176 F CB 0.270 39.169 39.000 -0.169 0.000 1.198 176 F HN 0.190 nan 8.300 nan 0.000 0.516 177 T N -1.763 112.721 114.554 -0.117 0.000 2.813 177 T HA 0.183 4.500 4.350 -0.055 0.000 0.297 177 T C 0.691 175.299 174.700 -0.153 0.000 1.036 177 T CA -0.187 61.849 62.100 -0.107 0.000 1.044 177 T CB 0.754 69.587 68.868 -0.059 0.000 0.993 177 T HN 0.359 nan 8.240 nan 0.000 0.535 178 N N -0.817 117.835 118.700 -0.081 0.000 2.747 178 N HA -0.177 4.530 4.740 -0.055 0.000 0.249 178 N C -0.907 174.569 175.510 -0.056 0.000 1.107 178 N CA 0.489 53.500 53.050 -0.065 0.000 0.707 178 N CB -1.652 36.791 38.487 -0.074 0.000 1.054 178 N HN 0.728 nan 8.380 nan 0.000 0.555 179 F N 2.004 121.834 119.950 -0.199 0.000 2.404 179 F HA 0.361 4.860 4.527 -0.046 0.000 0.354 179 F C 0.146 175.983 175.800 0.062 0.000 1.122 179 F CA -1.348 56.567 58.000 -0.142 0.000 1.080 179 F CB 0.865 39.759 39.000 -0.177 0.000 1.131 179 F HN -0.126 nan 8.300 nan 0.000 0.471 180 D N 8.953 128.987 120.400 -0.611 0.000 2.411 180 D HA 0.262 4.869 4.640 -0.055 0.000 0.225 180 D C -1.704 174.148 176.300 -0.748 0.000 1.156 180 D CA -2.556 51.170 54.000 -0.457 0.000 0.874 180 D CB 1.377 42.037 40.800 -0.233 0.000 1.034 180 D HN 0.327 nan 8.370 nan 0.000 0.502 181 P HA -0.096 nan 4.420 nan 0.000 0.231 181 P C 1.023 178.356 177.300 0.055 0.000 1.158 181 P CA 0.385 63.351 63.100 -0.223 0.000 0.763 181 P CB 0.379 31.952 31.700 -0.213 0.000 0.805 182 R N -0.218 120.315 120.500 0.055 0.000 2.189 182 R HA 0.013 4.320 4.340 -0.055 0.000 0.223 182 R C 2.356 178.678 176.300 0.037 0.000 1.092 182 R CA 1.162 57.323 56.100 0.102 0.000 0.989 182 R CB -0.781 29.550 30.300 0.051 0.000 0.876 182 R HN 0.228 nan 8.270 nan 0.000 0.457 183 G N 0.017 108.807 108.800 -0.018 0.000 2.848 183 G HA2 -0.049 3.878 3.960 -0.055 0.000 0.208 183 G HA3 -0.049 3.878 3.960 -0.055 0.000 0.208 183 G C 1.015 175.973 174.900 0.096 0.000 1.152 183 G CA 0.017 45.131 45.100 0.023 0.000 0.789 183 G HN 0.168 nan 8.290 nan 0.000 0.531 184 L N -0.065 121.234 121.223 0.127 0.000 2.693 184 L HA 0.412 4.719 4.340 -0.055 0.000 0.235 184 L C 0.262 177.204 176.870 0.120 0.000 1.127 184 L CA -0.104 54.840 54.840 0.173 0.000 0.914 184 L CB 0.274 42.484 42.059 0.253 0.000 1.193 184 L HN 0.051 nan 8.230 nan 0.000 0.502 185 L N 1.696 122.968 121.223 0.082 0.000 2.309 185 L HA 0.446 4.753 4.340 -0.055 0.000 0.282 185 L C -1.940 174.942 176.870 0.019 0.000 1.036 185 L CA -1.791 53.072 54.840 0.038 0.000 0.806 185 L CB 1.167 43.226 42.059 -0.000 0.000 1.220 185 L HN -0.148 nan 8.230 nan 0.000 0.429 186 P HA 0.154 nan 4.420 nan 0.000 0.277 186 P C -0.067 177.219 177.300 -0.024 0.000 1.271 186 P CA -0.442 62.655 63.100 -0.005 0.000 0.795 186 P CB 1.122 32.813 31.700 -0.015 0.000 1.101 187 E N -0.414 119.771 120.200 -0.026 0.000 2.058 187 E HA -0.091 4.226 4.350 -0.055 0.000 0.194 187 E C 0.932 177.501 176.600 -0.052 0.000 0.997 187 E CA 1.128 57.507 56.400 -0.035 0.000 0.801 187 E CB -0.236 29.445 29.700 -0.032 0.000 0.746 187 E HN 0.360 nan 8.360 nan 0.000 0.450 188 S N -0.164 115.494 115.700 -0.069 0.000 2.554 188 S HA 0.225 4.663 4.470 -0.055 0.000 0.278 188 S C 0.377 174.924 174.600 -0.089 0.000 1.242 188 S CA -0.557 57.587 58.200 -0.093 0.000 1.051 188 S CB 0.682 63.797 63.200 -0.142 0.000 0.986 188 S HN 0.158 nan 8.310 nan 0.000 0.502 189 L N 2.902 124.085 121.223 -0.067 0.000 2.818 189 L HA 0.306 4.613 4.340 -0.055 0.000 0.243 189 L C -0.196 176.707 176.870 0.055 0.000 1.185 189 L CA -0.276 54.554 54.840 -0.017 0.000 0.988 189 L CB -0.010 42.042 42.059 -0.011 0.000 1.292 189 L HN 0.549 nan 8.230 nan 0.000 0.519 190 D N 1.136 121.468 120.400 -0.115 0.000 2.424 190 D HA 0.223 4.830 4.640 -0.055 0.000 0.244 190 D C -0.446 175.735 176.300 -0.199 0.000 1.134 190 D CA 0.694 54.550 54.000 -0.240 0.000 0.881 190 D CB 0.706 41.099 40.800 -0.678 0.000 1.191 190 D HN 0.120 nan 8.370 nan 0.000 0.445 191 Y N -1.321 118.917 120.300 -0.103 0.000 2.655 191 Y HA 0.633 5.150 4.550 -0.054 0.000 0.336 191 Y C -1.455 174.460 175.900 0.025 0.000 1.154 191 Y CA -1.467 56.582 58.100 -0.086 0.000 1.055 191 Y CB 1.135 39.591 38.460 -0.007 0.000 1.295 191 Y HN 0.218 nan 8.280 nan 0.000 0.465 192 W N 0.970 122.516 121.300 0.411 0.000 2.666 192 W HA 0.627 5.253 4.660 -0.056 0.000 0.334 192 W C -0.762 176.002 176.519 0.409 0.000 1.051 192 W CA -0.736 56.793 57.345 0.306 0.000 1.224 192 W CB 2.333 31.951 29.460 0.263 0.000 1.405 192 W HN 0.728 nan 8.180 nan 0.000 0.513 193 T N 2.858 117.769 114.554 0.595 0.000 2.916 193 T HA 0.699 5.016 4.350 -0.055 0.000 0.305 193 T C -1.685 173.278 174.700 0.438 0.000 1.119 193 T CA -0.188 62.187 62.100 0.458 0.000 1.008 193 T CB 1.463 70.556 68.868 0.376 0.000 1.129 193 T HN 0.334 nan 8.240 nan 0.000 0.480 194 Y N 1.401 121.842 120.300 0.234 0.000 2.662 194 Y HA 0.712 5.228 4.550 -0.056 0.000 0.334 194 Y C -3.293 172.740 175.900 0.221 0.000 1.185 194 Y CA -2.380 55.834 58.100 0.190 0.000 1.074 194 Y CB 0.473 39.030 38.460 0.162 0.000 1.330 194 Y HN 0.404 nan 8.280 nan 0.000 0.458 195 P HA 0.465 nan 4.420 nan 0.000 0.287 195 P C -0.424 176.957 177.300 0.134 0.000 1.294 195 P CA 0.469 63.597 63.100 0.046 0.000 0.776 195 P CB 1.707 33.472 31.700 0.108 0.000 0.889 196 G N 2.067 110.941 108.800 0.123 0.000 3.195 196 G HA2 0.656 4.584 3.960 -0.055 0.000 0.217 196 G HA3 0.656 4.584 3.960 -0.055 0.000 0.217 196 G C -0.802 174.283 174.900 0.308 0.000 1.166 196 G CA -0.397 44.909 45.100 0.344 0.000 0.812 196 G HN 0.603 nan 8.290 nan 0.000 0.617 197 S N -1.581 114.381 115.700 0.437 0.000 2.740 197 S HA 0.737 5.174 4.470 -0.055 0.000 0.300 197 S C -0.488 174.347 174.600 0.392 0.000 1.147 197 S CA -0.746 57.632 58.200 0.296 0.000 0.871 197 S CB 1.064 64.384 63.200 0.199 0.000 1.173 197 S HN 0.546 nan 8.310 nan 0.000 0.510 198 L N 1.225 122.571 121.223 0.205 0.000 2.452 198 L HA 0.321 4.628 4.340 -0.055 0.000 0.267 198 L C 1.627 178.634 176.870 0.228 0.000 1.188 198 L CA -0.005 54.961 54.840 0.209 0.000 0.821 198 L CB 0.976 43.073 42.059 0.063 0.000 1.102 198 L HN 1.096 nan 8.230 nan 0.000 0.470 199 T N -3.782 110.946 114.554 0.289 0.000 3.105 199 T HA 0.105 4.422 4.350 -0.055 0.000 0.253 199 T C 0.394 175.174 174.700 0.133 0.000 1.047 199 T CA -0.034 62.211 62.100 0.242 0.000 0.944 199 T CB -0.311 68.724 68.868 0.278 0.000 1.016 199 T HN 0.699 nan 8.240 nan 0.000 0.544 200 T N -0.778 113.681 114.554 -0.159 0.000 2.900 200 T HA 0.620 4.937 4.350 -0.055 0.000 0.295 200 T C -3.379 170.646 174.700 -1.125 0.000 1.044 200 T CA -2.421 59.197 62.100 -0.805 0.000 0.995 200 T CB 1.739 70.275 68.868 -0.553 0.000 1.072 200 T HN -0.252 nan 8.240 nan 0.000 0.473 201 P HA 0.085 nan 4.420 nan 0.000 0.264 201 P C -1.549 175.043 177.300 -1.181 0.000 1.179 201 P CA -0.895 61.028 63.100 -1.962 0.000 0.763 201 P CB 0.149 30.117 31.700 -2.886 0.000 0.806 202 P HA 0.034 nan 4.420 nan 0.000 0.247 202 P C 0.170 177.173 177.300 -0.494 0.000 1.225 202 P CA 0.349 62.936 63.100 -0.856 0.000 0.768 202 P CB -0.086 31.446 31.700 -0.279 0.000 1.020 203 L N -2.483 118.483 121.223 -0.427 0.000 3.737 203 L HA -0.202 4.105 4.340 -0.055 0.000 0.418 203 L C 0.260 177.099 176.870 -0.052 0.000 1.216 203 L CA 0.047 54.779 54.840 -0.179 0.000 0.915 203 L CB -2.281 39.702 42.059 -0.127 0.000 1.834 203 L HN 0.084 nan 8.230 nan 0.000 0.943 204 L N 0.709 121.896 121.223 -0.060 0.000 2.455 204 L HA 0.045 4.352 4.340 -0.055 0.000 0.272 204 L C 1.207 178.083 176.870 0.010 0.000 1.174 204 L CA 0.317 55.142 54.840 -0.025 0.000 0.869 204 L CB 0.199 42.224 42.059 -0.057 0.000 1.130 204 L HN 0.164 nan 8.230 nan 0.000 0.474 205 E N 2.883 123.096 120.200 0.022 0.000 1.892 205 E HA 0.104 4.422 4.350 -0.055 0.000 0.271 205 E C -0.141 176.468 176.600 0.016 0.000 1.146 205 E CA -0.249 56.179 56.400 0.046 0.000 1.096 205 E CB 0.146 29.882 29.700 0.060 0.000 1.155 205 E HN 0.652 nan 8.360 nan 0.000 0.458 206 C N 1.268 120.567 119.300 -0.002 0.000 3.642 206 C HA 0.188 4.616 4.460 -0.055 0.000 0.305 206 C C 0.591 175.563 174.990 -0.030 0.000 1.492 206 C CA -0.575 58.427 59.018 -0.027 0.000 1.809 206 C CB -0.188 27.508 27.740 -0.073 0.000 2.639 206 C HN 0.473 nan 8.230 nan 0.000 0.672 207 V N 1.445 121.322 119.914 -0.061 0.000 2.581 207 V HA 0.601 4.688 4.120 -0.055 0.000 0.303 207 V C -0.434 175.516 176.094 -0.240 0.000 1.041 207 V CA 0.388 62.565 62.300 -0.205 0.000 0.907 207 V CB 1.878 33.420 31.823 -0.468 0.000 0.994 207 V HN 0.284 nan 8.190 nan 0.000 0.442 208 T N 7.335 121.709 114.554 -0.301 0.000 2.762 208 T HA 0.354 4.671 4.350 -0.055 0.000 0.303 208 T C -0.714 173.753 174.700 -0.389 0.000 0.977 208 T CA 0.240 62.177 62.100 -0.272 0.000 0.961 208 T CB -0.044 68.672 68.868 -0.252 0.000 0.944 208 T HN 0.728 nan 8.240 nan 0.000 0.481 209 W N 3.670 124.744 121.300 -0.375 0.000 2.272 209 W HA 0.551 5.176 4.660 -0.059 0.000 0.318 209 W C 0.084 176.470 176.519 -0.220 0.000 1.255 209 W CA -0.728 56.409 57.345 -0.345 0.000 1.200 209 W CB 0.559 29.692 29.460 -0.545 0.000 1.170 209 W HN 0.448 nan 8.180 nan 0.000 0.549 210 I N 4.657 125.283 120.570 0.093 0.000 2.493 210 I HA 0.162 4.300 4.170 -0.055 0.000 0.279 210 I C -0.870 175.319 176.117 0.119 0.000 1.045 210 I CA -0.817 60.498 61.300 0.026 0.000 1.106 210 I CB 0.902 38.727 38.000 -0.292 0.000 1.216 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.880 126.932 119.914 0.231 0.000 2.350 211 V HA 0.346 4.434 4.120 -0.055 0.000 0.276 211 V C 0.412 176.643 176.094 0.228 0.000 1.028 211 V CA -0.560 61.824 62.300 0.140 0.000 0.860 211 V CB 1.404 33.283 31.823 0.093 0.000 0.990 211 V HN 0.490 nan 8.190 nan 0.000 0.453 212 L N 4.683 125.933 121.223 0.046 0.000 2.416 212 L HA 0.251 4.558 4.340 -0.055 0.000 0.272 212 L C 1.743 178.639 176.870 0.044 0.000 1.161 212 L CA 0.003 54.853 54.840 0.017 0.000 0.845 212 L CB 0.464 42.498 42.059 -0.041 0.000 1.119 212 L HN 0.693 nan 8.230 nan 0.000 0.464 213 K N 2.644 122.916 120.400 -0.214 0.000 2.057 213 K HA -0.093 4.194 4.320 -0.055 0.000 0.206 213 K C 0.619 177.188 176.600 -0.052 0.000 1.050 213 K CA 1.030 57.110 56.287 -0.345 0.000 0.935 213 K CB 0.257 32.118 32.500 -1.066 0.000 0.715 213 K HN 0.632 nan 8.250 nan 0.000 0.439 214 E N 2.548 122.679 120.200 -0.114 0.000 2.152 214 E HA 0.156 4.473 4.350 -0.055 0.000 0.285 214 E C -2.372 174.232 176.600 0.007 0.000 1.043 214 E CA -2.488 53.883 56.400 -0.048 0.000 0.839 214 E CB 1.077 30.724 29.700 -0.088 0.000 1.069 214 E HN 0.141 nan 8.360 nan 0.000 0.399 215 P HA 0.118 nan 4.420 nan 0.000 0.276 215 P C -0.091 177.238 177.300 0.048 0.000 1.244 215 P CA -0.214 62.905 63.100 0.032 0.000 0.801 215 P CB 0.811 32.503 31.700 -0.012 0.000 1.006 216 I N -2.102 118.503 120.570 0.058 0.000 2.566 216 I HA 0.488 4.625 4.170 -0.055 0.000 0.303 216 I C -0.032 176.140 176.117 0.091 0.000 0.983 216 I CA -0.678 60.663 61.300 0.068 0.000 1.235 216 I CB 1.337 39.381 38.000 0.075 0.000 1.386 216 I HN 0.089 nan 8.210 nan 0.000 0.494 217 S N 3.062 118.815 115.700 0.090 0.000 2.617 217 S HA 0.713 5.150 4.470 -0.055 0.000 0.283 217 S C -0.310 174.359 174.600 0.115 0.000 1.189 217 S CA -0.657 57.603 58.200 0.100 0.000 1.036 217 S CB 1.818 65.068 63.200 0.083 0.000 1.014 217 S HN 0.644 nan 8.310 nan 0.000 0.522 218 V N -0.018 119.972 119.914 0.126 0.000 2.841 218 V HA 0.795 4.882 4.120 -0.055 0.000 0.310 218 V C 0.008 176.176 176.094 0.123 0.000 1.090 218 V CA -1.173 61.217 62.300 0.150 0.000 0.930 218 V CB 1.379 33.325 31.823 0.206 0.000 1.014 218 V HN 0.885 nan 8.190 nan 0.000 0.425 219 S N 2.245 118.010 115.700 0.109 0.000 2.600 219 S HA 0.263 4.700 4.470 -0.055 0.000 0.265 219 S C 1.154 175.803 174.600 0.083 0.000 1.325 219 S CA 0.284 58.532 58.200 0.079 0.000 1.002 219 S CB 1.148 64.383 63.200 0.058 0.000 0.921 219 S HN 1.001 nan 8.310 nan 0.000 0.554 220 S N 1.437 117.175 115.700 0.063 0.000 2.383 220 S HA -0.131 4.307 4.470 -0.055 0.000 0.229 220 S C 1.695 176.324 174.600 0.049 0.000 1.030 220 S CA 1.725 59.961 58.200 0.059 0.000 1.002 220 S CB -0.598 62.628 63.200 0.043 0.000 0.829 220 S HN 0.843 nan 8.310 nan 0.000 0.467 221 E N 1.584 121.802 120.200 0.031 0.000 2.077 221 E HA -0.135 4.182 4.350 -0.055 0.000 0.193 221 E C 2.283 178.872 176.600 -0.017 0.000 0.989 221 E CA 1.050 57.453 56.400 0.004 0.000 0.800 221 E CB -0.253 29.444 29.700 -0.005 0.000 0.746 221 E HN 0.539 nan 8.360 nan 0.000 0.452 222 Q N 0.189 119.991 119.800 0.002 0.000 2.050 222 Q HA -0.137 4.170 4.340 -0.055 0.000 0.202 222 Q C 2.346 178.374 176.000 0.046 0.000 0.980 222 Q CA 1.532 57.307 55.803 -0.046 0.000 0.840 222 Q CB -0.188 28.598 28.738 0.080 0.000 0.898 222 Q HN 0.153 nan 8.270 nan 0.000 0.424 223 V N 1.405 121.435 119.914 0.193 0.000 2.282 223 V HA -0.304 3.783 4.120 -0.055 0.000 0.249 223 V C 2.248 178.447 176.094 0.174 0.000 1.057 223 V CA 1.776 64.234 62.300 0.264 0.000 1.032 223 V CB -0.637 31.294 31.823 0.180 0.000 0.645 223 V HN 0.361 nan 8.190 nan 0.000 0.447 224 L N -0.611 120.660 121.223 0.080 0.000 2.042 224 L HA -0.218 4.089 4.340 -0.055 0.000 0.210 224 L C 2.607 179.481 176.870 0.006 0.000 1.076 224 L CA 1.753 56.618 54.840 0.042 0.000 0.749 224 L CB -0.663 41.406 42.059 0.017 0.000 0.893 224 L HN 0.319 nan 8.230 nan 0.000 0.432 225 K N -0.348 120.010 120.400 -0.070 0.000 2.097 225 K HA -0.120 4.168 4.320 -0.055 0.000 0.205 225 K C 2.006 178.518 176.600 -0.147 0.000 1.050 225 K CA 1.302 57.492 56.287 -0.163 0.000 0.938 225 K CB -0.232 32.095 32.500 -0.287 0.000 0.718 225 K HN 0.183 nan 8.250 nan 0.000 0.442 226 F N 1.133 121.085 119.950 0.004 0.000 2.451 226 F HA -0.068 4.422 4.527 -0.063 0.000 0.299 226 F C 1.957 177.769 175.800 0.020 0.000 1.101 226 F CA 0.684 58.700 58.000 0.026 0.000 1.436 226 F CB 0.106 39.154 39.000 0.079 0.000 1.074 226 F HN -0.087 nan 8.300 nan 0.000 0.553 227 R N -0.088 120.510 120.500 0.165 0.000 2.334 227 R HA 0.054 4.361 4.340 -0.055 0.000 0.220 227 R C 1.275 177.586 176.300 0.018 0.000 0.917 227 R CA 0.130 56.278 56.100 0.081 0.000 1.073 227 R CB 0.027 30.373 30.300 0.077 0.000 1.056 227 R HN 0.221 nan 8.270 nan 0.000 0.506 228 K N 0.444 120.848 120.400 0.007 0.000 2.404 228 K HA 0.163 4.450 4.320 -0.055 0.000 0.194 228 K C 0.437 177.015 176.600 -0.036 0.000 1.023 228 K CA 0.077 56.350 56.287 -0.022 0.000 1.094 228 K CB 0.403 32.883 32.500 -0.034 0.000 0.841 228 K HN 0.081 nan 8.250 nan 0.000 0.523 229 L N 1.126 122.329 121.223 -0.033 0.000 2.476 229 L HA 0.048 4.355 4.340 -0.055 0.000 0.255 229 L C 0.127 176.933 176.870 -0.107 0.000 1.218 229 L CA 0.066 54.877 54.840 -0.048 0.000 0.819 229 L CB 0.311 42.364 42.059 -0.011 0.000 1.119 229 L HN 0.128 nan 8.230 nan 0.000 0.485 230 N N -0.753 117.892 118.700 -0.091 0.000 2.272 230 N HA 0.284 4.991 4.740 -0.055 0.000 0.305 230 N C -0.132 175.346 175.510 -0.053 0.000 1.103 230 N CA -0.733 52.265 53.050 -0.087 0.000 0.791 230 N CB 1.808 40.286 38.487 -0.015 0.000 1.356 230 N HN 0.333 nan 8.380 nan 0.000 0.486 231 F N 0.551 120.505 119.950 0.006 0.000 2.234 231 F HA -0.008 4.464 4.527 -0.092 0.000 0.296 231 F C 1.615 177.381 175.800 -0.056 0.000 1.089 231 F CA 0.253 58.240 58.000 -0.021 0.000 1.343 231 F CB -0.264 38.744 39.000 0.014 0.000 1.040 231 F HN 0.495 nan 8.300 nan 0.000 0.498 232 N N 0.862 119.669 118.700 0.178 0.000 2.399 232 N HA 0.136 4.844 4.740 -0.055 0.000 0.250 232 N C 0.430 175.957 175.510 0.028 0.000 1.272 232 N CA 0.386 53.482 53.050 0.076 0.000 0.928 232 N CB 0.652 39.179 38.487 0.067 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.750 108.053 108.800 0.005 0.000 2.504 233 G HA2 0.141 4.069 3.960 -0.055 0.000 0.288 233 G HA3 0.141 4.069 3.960 -0.055 0.000 0.288 233 G C -0.447 174.452 174.900 -0.002 0.000 1.182 233 G CA -0.606 44.489 45.100 -0.008 0.000 0.894 233 G HN 0.762 nan 8.290 nan 0.000 0.521 234 E N -0.519 119.678 120.200 -0.006 0.000 2.414 234 E HA 0.345 4.662 4.350 -0.055 0.000 0.263 234 E C 1.343 177.941 176.600 -0.003 0.000 1.000 234 E CA 0.883 57.281 56.400 -0.004 0.000 0.914 234 E CB 0.110 29.805 29.700 -0.007 0.000 0.948 234 E HN 1.027 nan 8.360 nan 0.000 0.444 235 G N 3.547 112.346 108.800 -0.001 0.000 2.217 235 G HA2 -0.279 3.649 3.960 -0.055 0.000 0.246 235 G HA3 -0.279 3.649 3.960 -0.055 0.000 0.246 235 G C 0.034 174.935 174.900 0.002 0.000 0.990 235 G CA 0.413 45.513 45.100 -0.000 0.000 0.627 235 G HN 0.601 nan 8.290 nan 0.000 0.522 236 E N 0.869 121.072 120.200 0.005 0.000 2.254 236 E HA 0.489 4.806 4.350 -0.055 0.000 0.261 236 E C -2.454 174.156 176.600 0.016 0.000 1.051 236 E CA -2.057 54.348 56.400 0.008 0.000 0.902 236 E CB 0.724 30.428 29.700 0.008 0.000 1.168 236 E HN 0.095 nan 8.360 nan 0.000 0.423 237 P HA -0.050 nan 4.420 nan 0.000 0.265 237 P C -0.804 176.519 177.300 0.038 0.000 1.193 237 P CA 0.281 63.397 63.100 0.026 0.000 0.765 237 P CB 0.357 32.073 31.700 0.027 0.000 0.823 238 E N 2.865 123.087 120.200 0.036 0.000 2.351 238 E HA -0.010 4.307 4.350 -0.055 0.000 0.266 238 E C -0.617 176.023 176.600 0.067 0.000 1.031 238 E CA 0.126 56.552 56.400 0.042 0.000 0.911 238 E CB 0.213 29.929 29.700 0.027 0.000 0.986 238 E HN 0.368 nan 8.360 nan 0.000 0.446 239 E N 5.014 125.273 120.200 0.097 0.000 2.267 239 E HA 0.204 4.521 4.350 -0.055 0.000 0.248 239 E C -0.646 176.022 176.600 0.113 0.000 0.899 239 E CA -0.442 56.059 56.400 0.168 0.000 0.764 239 E CB 1.147 31.013 29.700 0.277 0.000 1.227 239 E HN 0.529 nan 8.360 nan 0.000 0.421 240 L N 2.997 124.239 121.223 0.031 0.000 2.540 240 L HA 0.049 4.356 4.340 -0.055 0.000 0.276 240 L C 0.761 177.400 176.870 -0.385 0.000 1.212 240 L CA 0.497 55.277 54.840 -0.100 0.000 0.893 240 L CB 0.209 42.244 42.059 -0.039 0.000 1.138 240 L HN 0.543 nan 8.230 nan 0.000 0.491 241 M N 6.305 125.519 119.600 -0.644 0.000 2.821 241 M HA 0.281 4.729 4.480 -0.055 0.000 0.305 241 M C -0.774 175.192 176.300 -0.557 0.000 1.466 241 M CA -0.292 54.249 55.300 -1.265 0.000 1.526 241 M CB -0.232 31.876 32.600 -0.820 0.000 1.321 241 M HN 0.438 nan 8.290 nan 0.000 0.492 242 V N 0.609 120.314 119.914 -0.348 0.000 3.007 242 V HA 0.578 4.666 4.120 -0.055 0.000 0.311 242 V C -0.345 175.845 176.094 0.159 0.000 1.120 242 V CA -0.895 61.400 62.300 -0.007 0.000 0.980 242 V CB 1.941 33.794 31.823 0.050 0.000 1.033 242 V HN 0.705 nan 8.190 nan 0.000 0.429 243 D N 2.108 122.654 120.400 0.242 0.000 2.746 243 D HA -0.148 4.459 4.640 -0.055 0.000 0.236 243 D C 0.271 176.527 176.300 -0.073 0.000 1.129 243 D CA 1.375 55.522 54.000 0.246 0.000 0.691 243 D CB -0.928 39.954 40.800 0.137 0.000 1.077 243 D HN 1.081 nan 8.370 nan 0.000 0.432 244 N N 0.606 119.297 118.700 -0.015 0.000 3.250 244 N HA 0.069 4.776 4.740 -0.055 0.000 0.307 244 N C -0.107 175.113 175.510 -0.483 0.000 1.355 244 N CA -0.484 52.144 53.050 -0.704 0.000 1.192 244 N CB -0.531 37.845 38.487 -0.185 0.000 1.478 244 N HN 0.454 nan 8.380 nan 0.000 0.543 245 W N -0.382 120.751 121.300 -0.278 0.000 2.844 245 W HA 0.522 5.148 4.660 -0.056 0.000 0.340 245 W C -0.625 176.017 176.519 0.205 0.000 1.093 245 W CA -1.070 56.297 57.345 0.036 0.000 1.212 245 W CB 0.785 30.263 29.460 0.030 0.000 1.422 245 W HN -0.098 nan 8.180 nan 0.000 0.515 246 R N 4.100 124.855 120.500 0.425 0.000 2.349 246 R HA 0.413 4.721 4.340 -0.055 0.000 0.299 246 R C -2.094 174.373 176.300 0.279 0.000 1.027 246 R CA -1.444 54.792 56.100 0.226 0.000 0.958 246 R CB 1.497 31.949 30.300 0.253 0.000 1.047 246 R HN 0.181 nan 8.270 nan 0.000 0.468 247 P HA 0.060 nan 4.420 nan 0.000 0.274 247 P C -0.922 176.428 177.300 0.084 0.000 1.256 247 P CA -0.302 62.947 63.100 0.248 0.000 0.795 247 P CB 0.594 32.367 31.700 0.122 0.000 1.038 248 A N 1.829 124.676 122.820 0.045 0.000 2.531 248 A HA 0.108 4.395 4.320 -0.055 0.000 0.236 248 A C 0.490 178.048 177.584 -0.043 0.000 1.062 248 A CA 0.233 52.243 52.037 -0.044 0.000 0.760 248 A CB -0.422 18.543 19.000 -0.058 0.000 0.995 248 A HN 0.443 nan 8.150 nan 0.000 0.501 249 Q N 0.784 120.548 119.800 -0.061 0.000 2.248 249 Q HA 0.471 4.779 4.340 -0.055 0.000 0.263 249 Q C -2.540 173.433 176.000 -0.044 0.000 1.007 249 Q CA -2.096 53.684 55.803 -0.038 0.000 0.877 249 Q CB 0.489 29.223 28.738 -0.008 0.000 1.315 249 Q HN 0.483 nan 8.270 nan 0.000 0.454 250 P HA -0.010 nan 4.420 nan 0.000 0.264 250 P C 0.460 177.744 177.300 -0.026 0.000 1.193 250 P CA -0.084 62.998 63.100 -0.031 0.000 0.763 250 P CB 0.416 32.103 31.700 -0.021 0.000 0.810 251 L N 3.035 124.231 121.223 -0.044 0.000 2.465 251 L HA -0.096 4.212 4.340 -0.055 0.000 0.224 251 L C 0.975 177.844 176.870 -0.001 0.000 1.145 251 L CA 1.389 56.203 54.840 -0.044 0.000 0.834 251 L CB -0.655 41.356 42.059 -0.080 0.000 0.944 251 L HN 0.275 nan 8.230 nan 0.000 0.451 252 K N -0.747 119.654 120.400 0.001 0.000 1.867 252 K HA -0.353 3.934 4.320 -0.055 0.000 0.140 252 K C 0.785 177.395 176.600 0.016 0.000 1.408 252 K CA 1.928 58.223 56.287 0.014 0.000 0.461 252 K CB -1.607 30.912 32.500 0.030 0.000 0.594 252 K HN 0.266 nan 8.250 nan 0.000 0.888 253 N N 1.723 120.440 118.700 0.029 0.000 2.279 253 N HA 0.093 4.800 4.740 -0.055 0.000 0.226 253 N C -0.326 175.208 175.510 0.041 0.000 1.126 253 N CA 0.089 53.156 53.050 0.028 0.000 0.846 253 N CB 0.257 38.761 38.487 0.027 0.000 1.050 253 N HN 0.166 nan 8.380 nan 0.000 0.502 254 R N 0.295 120.827 120.500 0.053 0.000 2.641 254 R HA 0.140 4.447 4.340 -0.055 0.000 0.269 254 R C 0.099 176.438 176.300 0.065 0.000 1.074 254 R CA 0.018 56.167 56.100 0.082 0.000 1.133 254 R CB 0.612 30.993 30.300 0.135 0.000 1.029 254 R HN 0.214 nan 8.270 nan 0.000 0.488 255 Q N 2.245 122.101 119.800 0.093 0.000 2.333 255 Q HA 0.354 4.661 4.340 -0.055 0.000 0.267 255 Q C -1.170 174.907 176.000 0.128 0.000 1.012 255 Q CA -0.573 55.278 55.803 0.080 0.000 0.824 255 Q CB 1.265 30.045 28.738 0.069 0.000 1.290 255 Q HN 0.507 nan 8.270 nan 0.000 0.449 256 I N 3.681 124.310 120.570 0.098 0.000 2.353 256 I HA 0.346 4.483 4.170 -0.055 0.000 0.293 256 I C -0.111 176.102 176.117 0.160 0.000 0.992 256 I CA -0.483 60.912 61.300 0.159 0.000 1.268 256 I CB 1.320 39.346 38.000 0.044 0.000 1.387 256 I HN 0.436 nan 8.210 nan 0.000 0.478 257 K N 4.469 124.996 120.400 0.212 0.000 2.166 257 K HA 0.849 5.137 4.320 -0.055 0.000 0.245 257 K C -0.750 175.961 176.600 0.185 0.000 0.967 257 K CA -0.778 55.599 56.287 0.150 0.000 0.863 257 K CB 2.204 34.769 32.500 0.109 0.000 1.107 257 K HN 0.678 nan 8.250 nan 0.000 0.436 258 A N 0.312 123.151 122.820 0.031 0.000 2.380 258 A HA 0.353 4.640 4.320 -0.055 0.000 0.315 258 A C 0.357 177.769 177.584 -0.287 0.000 1.101 258 A CA -0.641 51.263 52.037 -0.222 0.000 0.771 258 A CB 1.271 19.920 19.000 -0.585 0.000 1.287 258 A HN 0.731 nan 8.150 nan 0.000 0.436 259 S N -0.124 115.296 115.700 -0.467 0.000 2.556 259 S HA 0.387 4.824 4.470 -0.055 0.000 0.216 259 S C 0.052 174.690 174.600 0.063 0.000 0.970 259 S CA 0.087 58.092 58.200 -0.324 0.000 0.912 259 S CB -0.735 61.913 63.200 -0.920 0.000 0.790 259 S HN 1.155 nan 8.310 nan 0.000 0.504 260 F N -0.522 119.340 119.950 -0.146 0.000 2.620 260 F HA 0.814 5.308 4.527 -0.055 0.000 0.320 260 F C -0.309 175.118 175.800 -0.621 0.000 1.069 260 F CA -1.693 56.116 58.000 -0.318 0.000 0.953 260 F CB 1.025 39.836 39.000 -0.316 0.000 1.322 260 F HN -0.266 nan 8.300 nan 0.000 0.479 261 K N 0.000 119.954 120.400 -0.744 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 261 K CA 0.000 55.842 56.287 -0.741 0.000 0.838 261 K CB 0.000 32.110 32.500 -0.650 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543