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 2bix_1_A DATA FIRST_RESID 12 DATA SEQUENCE QRSYSPQDWL RGYQSQPQEW DYWVEDVEGS IPPDLQGTLY RNGPGLLEIG DATA SEQUENCE DRPLKHPFDG DGMVTAFKFP GDGRVHFQSK FVRTQGYVEE QKAGKMIYRG DATA SEQUENCE VFGSQPAGGW LKTIFDLRLK NIANTNITYW GDRLLALWEG GQPHRLEPSN DATA SEQUENCE LATIGLDDLG GILAEGQPLS AHPRIDPAST FDGGQPCYVT FSIKSSLSST DATA SEQUENCE LTLLELDPQG KLLRQKTETF PGFAFIHDFA ITPHYAIFLQ NNVTLNGLPY DATA SEQUENCE LFGLRGAGEC VQFHPDKPAQ IILVPRDGGE IKRIPVQAGF VFHHANAFEE DATA SEQUENCE NGKIILDSIC YNSLPQVDTD GDFRSTNFDN LDPGQLWRFT IDPAAATVEK DATA SEQUENCE QLMVSRCCEF PVVHPQQVGR PYRYVYMGAA HHSTGNAPLQ AILKVDLESG DATA SEQUENCE TETLRSFAPH GFAGEPIFVP RPGGVAEDDG WLLCLIYKAD LHRSELVILD DATA SEQUENCE AQDITAPAIA TLKLKHHIPY PLHGSWAQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.092 176.000 0.154 0.000 1.003 12 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 12 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 13 R N 0.099 120.633 120.500 0.057 0.000 2.679 13 R HA 0.129 4.469 4.340 0.000 0.000 0.268 13 R C 0.981 177.257 176.300 -0.041 0.000 1.044 13 R CA 0.862 56.963 56.100 0.001 0.000 1.105 13 R CB 0.269 30.334 30.300 -0.392 0.000 0.989 13 R HN 0.645 nan 8.270 nan 0.000 0.447 14 S N 1.092 116.761 115.700 -0.052 0.000 2.614 14 S HA 0.092 4.563 4.470 0.000 0.000 0.230 14 S C -0.352 174.191 174.600 -0.094 0.000 0.952 14 S CA -0.513 57.570 58.200 -0.196 0.000 0.949 14 S CB -0.195 62.714 63.200 -0.485 0.000 0.786 14 S HN 0.632 nan 8.310 nan 0.000 0.478 15 Y N -1.209 119.034 120.300 -0.094 0.000 2.670 15 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 15 Y C -0.893 175.079 175.900 0.121 0.000 1.185 15 Y CA -1.115 57.005 58.100 0.034 0.000 1.053 15 Y CB 0.906 39.431 38.460 0.108 0.000 1.298 15 Y HN 0.048 nan 8.280 nan 0.000 0.459 16 S N 1.136 117.012 115.700 0.294 0.000 2.521 16 S HA 0.547 5.017 4.470 0.000 0.000 0.295 16 S C -2.546 172.323 174.600 0.448 0.000 1.098 16 S CA -1.633 56.679 58.200 0.187 0.000 0.999 16 S CB 2.025 65.323 63.200 0.163 0.000 1.034 16 S HN 0.505 nan 8.310 nan 0.000 0.483 17 P HA -0.174 nan 4.420 nan 0.000 0.216 17 P C 1.412 178.984 177.300 0.454 0.000 1.150 17 P CA 1.435 64.849 63.100 0.522 0.000 0.843 17 P CB 0.063 31.981 31.700 0.364 0.000 0.787 18 Q N -0.777 119.199 119.800 0.294 0.000 2.119 18 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 18 Q C 1.632 177.765 176.000 0.221 0.000 0.972 18 Q CA 1.285 57.213 55.803 0.207 0.000 0.847 18 Q CB -1.242 27.581 28.738 0.142 0.000 0.903 18 Q HN 0.289 nan 8.270 nan 0.000 0.433 19 D N 0.558 121.141 120.400 0.304 0.000 2.087 19 D HA -0.155 4.485 4.640 0.000 0.000 0.192 19 D C 1.468 177.917 176.300 0.247 0.000 0.993 19 D CA 1.138 55.353 54.000 0.359 0.000 0.828 19 D CB -0.515 40.620 40.800 0.558 0.000 0.968 19 D HN 0.357 nan 8.370 nan 0.000 0.448 20 W N 1.427 122.704 121.300 -0.038 0.000 2.304 20 W HA -0.201 4.460 4.660 0.000 0.000 0.315 20 W C 1.887 178.412 176.519 0.011 0.000 1.233 20 W CA 1.497 58.573 57.345 -0.449 0.000 1.261 20 W CB -0.696 28.678 29.460 -0.142 0.000 1.150 20 W HN 0.001 nan 8.180 nan 0.000 0.494 21 L N 0.298 121.461 121.223 -0.101 0.000 2.201 21 L HA -0.123 4.217 4.340 0.000 0.000 0.212 21 L C 2.753 179.542 176.870 -0.135 0.000 1.105 21 L CA 1.392 56.087 54.840 -0.240 0.000 0.775 21 L CB -0.844 41.156 42.059 -0.099 0.000 0.913 21 L HN -0.032 nan 8.230 nan 0.000 0.440 22 R N 0.304 120.774 120.500 -0.050 0.000 2.127 22 R HA -0.158 4.183 4.340 0.000 0.000 0.238 22 R C 2.115 178.286 176.300 -0.215 0.000 1.134 22 R CA 1.376 57.442 56.100 -0.056 0.000 0.975 22 R CB -0.388 29.965 30.300 0.089 0.000 0.865 22 R HN 0.403 nan 8.270 nan 0.000 0.447 23 G N -1.521 106.951 108.800 -0.546 0.000 2.679 23 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 23 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 23 G C 0.345 174.527 174.900 -1.198 0.000 1.137 23 G CA 0.116 44.273 45.100 -1.571 0.000 0.787 23 G HN 0.298 nan 8.290 nan 0.000 0.534 24 Y N 1.012 121.027 120.300 -0.476 0.000 2.645 24 Y HA 0.324 4.874 4.550 0.000 0.000 0.307 24 Y C 1.120 177.011 175.900 -0.016 0.000 1.151 24 Y CA -0.878 57.124 58.100 -0.164 0.000 1.291 24 Y CB -0.057 38.417 38.460 0.022 0.000 1.135 24 Y HN 0.177 nan 8.280 nan 0.000 0.523 25 Q N -0.081 119.799 119.800 0.133 0.000 2.241 25 Q HA 0.322 4.662 4.340 0.000 0.000 0.254 25 Q C 0.252 176.460 176.000 0.348 0.000 0.917 25 Q CA -0.518 55.405 55.803 0.200 0.000 0.919 25 Q CB 1.397 30.194 28.738 0.098 0.000 1.237 25 Q HN 0.180 nan 8.270 nan 0.000 0.434 26 S N 2.078 117.940 115.700 0.269 0.000 2.559 26 S HA -0.066 4.404 4.470 0.000 0.000 0.282 26 S C 0.000 174.782 174.600 0.303 0.000 1.336 26 S CA -0.007 58.352 58.200 0.264 0.000 1.037 26 S CB 0.387 63.715 63.200 0.213 0.000 0.853 26 S HN 0.458 nan 8.310 nan 0.000 0.523 27 Q N 2.306 122.264 119.800 0.262 0.000 2.700 27 Q HA 0.314 4.654 4.340 0.000 0.000 0.249 27 Q C -1.987 174.246 176.000 0.389 0.000 1.033 27 Q CA -2.200 53.758 55.803 0.258 0.000 0.804 27 Q CB 0.970 29.766 28.738 0.097 0.000 1.164 27 Q HN 0.281 nan 8.270 nan 0.000 0.500 28 P HA -0.147 nan 4.420 nan 0.000 0.219 28 P C -0.099 177.301 177.300 0.166 0.000 1.150 28 P CA 0.595 63.800 63.100 0.175 0.000 0.814 28 P CB 0.393 32.131 31.700 0.065 0.000 0.787 29 Q N 1.066 120.920 119.800 0.089 0.000 2.288 29 Q HA 0.092 4.432 4.340 0.000 0.000 0.258 29 Q C -0.362 175.485 176.000 -0.255 0.000 0.957 29 Q CA -0.126 55.567 55.803 -0.184 0.000 0.919 29 Q CB 0.495 28.934 28.738 -0.498 0.000 1.185 29 Q HN 0.233 nan 8.270 nan 0.000 0.408 30 E N 3.473 123.538 120.200 -0.226 0.000 2.301 30 E HA 0.165 4.515 4.350 0.000 0.000 0.275 30 E C -1.144 175.261 176.600 -0.326 0.000 1.030 30 E CA -0.170 56.161 56.400 -0.114 0.000 0.852 30 E CB 0.742 30.448 29.700 0.010 0.000 1.060 30 E HN 0.428 nan 8.360 nan 0.000 0.401 31 W N 0.906 122.200 121.300 -0.010 0.000 2.762 31 W HA 0.459 5.119 4.660 0.000 0.000 0.355 31 W C -0.377 176.147 176.519 0.007 0.000 1.124 31 W CA -0.398 56.998 57.345 0.084 0.000 1.141 31 W CB 1.149 30.757 29.460 0.248 0.000 1.432 31 W HN 0.292 nan 8.180 nan 0.000 0.586 32 D N 0.805 121.451 120.400 0.410 0.000 2.400 32 D HA 0.194 4.834 4.640 0.000 0.000 0.197 32 D C -1.777 174.756 176.300 0.388 0.000 1.295 32 D CA -0.365 53.736 54.000 0.168 0.000 0.878 32 D CB 0.341 41.204 40.800 0.106 0.000 1.659 32 D HN 0.379 nan 8.370 nan 0.000 0.546 33 Y N -0.107 120.372 120.300 0.299 0.000 2.687 33 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 33 Y C -1.802 174.185 175.900 0.144 0.000 1.189 33 Y CA -1.577 56.663 58.100 0.235 0.000 1.097 33 Y CB 0.390 38.994 38.460 0.240 0.000 1.342 33 Y HN 0.098 nan 8.280 nan 0.000 0.461 34 W N 2.997 124.447 121.300 0.249 0.000 2.345 34 W HA 0.505 5.165 4.660 0.000 0.000 0.308 34 W C 0.042 176.730 176.519 0.281 0.000 1.273 34 W CA -0.664 56.753 57.345 0.120 0.000 1.243 34 W CB 1.539 30.977 29.460 -0.037 0.000 1.260 34 W HN 0.571 nan 8.180 nan 0.000 0.509 35 V N 6.099 126.236 119.914 0.372 0.000 2.521 35 V HA 0.014 4.134 4.120 0.000 0.000 0.286 35 V C 0.759 176.998 176.094 0.242 0.000 1.034 35 V CA 0.493 62.995 62.300 0.336 0.000 1.045 35 V CB 1.064 33.014 31.823 0.211 0.000 0.974 35 V HN 0.682 nan 8.190 nan 0.000 0.480 36 E N 3.630 123.936 120.200 0.175 0.000 2.162 36 E HA 0.057 4.407 4.350 0.000 0.000 0.193 36 E C 0.394 177.031 176.600 0.062 0.000 0.953 36 E CA 0.288 56.752 56.400 0.107 0.000 0.849 36 E CB 0.038 29.783 29.700 0.076 0.000 0.810 36 E HN 0.880 nan 8.360 nan 0.000 0.470 37 D N 1.879 122.303 120.400 0.039 0.000 2.470 37 D HA 0.088 4.728 4.640 0.000 0.000 0.226 37 D C -0.914 175.398 176.300 0.020 0.000 1.196 37 D CA -0.124 53.885 54.000 0.014 0.000 0.979 37 D CB 0.116 40.906 40.800 -0.016 0.000 1.059 37 D HN -0.170 nan 8.370 nan 0.000 0.515 38 V N 2.029 121.961 119.914 0.029 0.000 2.487 38 V HA 0.499 4.620 4.120 0.000 0.000 0.298 38 V C -0.456 175.649 176.094 0.019 0.000 1.028 38 V CA -0.749 61.569 62.300 0.029 0.000 0.860 38 V CB 1.749 33.603 31.823 0.050 0.000 0.991 38 V HN 0.270 nan 8.190 nan 0.000 0.427 39 E N 4.472 124.680 120.200 0.012 0.000 2.313 39 E HA 0.650 5.000 4.350 0.000 0.000 0.272 39 E C 0.661 177.267 176.600 0.010 0.000 1.038 39 E CA 0.305 56.711 56.400 0.010 0.000 0.863 39 E CB 1.574 31.279 29.700 0.009 0.000 1.060 39 E HN 1.515 nan 8.360 nan 0.000 0.402 40 G N 1.871 110.676 108.800 0.009 0.000 2.593 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 40 G C -0.451 174.453 174.900 0.006 0.000 1.312 40 G CA -0.333 44.771 45.100 0.006 0.000 0.896 40 G HN 0.499 nan 8.290 nan 0.000 0.574 41 S N -0.562 115.138 115.700 -0.000 0.000 2.594 41 S HA 0.608 5.078 4.470 0.000 0.000 0.296 41 S C 0.205 174.791 174.600 -0.023 0.000 1.124 41 S CA -0.462 57.737 58.200 -0.002 0.000 1.011 41 S CB 1.085 64.285 63.200 0.001 0.000 1.016 41 S HN 0.691 nan 8.310 nan 0.000 0.485 42 I N 5.229 125.791 120.570 -0.013 0.000 2.556 42 I HA 0.191 4.361 4.170 0.000 0.000 0.284 42 I C -1.942 174.110 176.117 -0.107 0.000 1.114 42 I CA -1.616 59.654 61.300 -0.050 0.000 1.418 42 I CB 0.423 38.460 38.000 0.061 0.000 1.394 42 I HN 0.352 nan 8.210 nan 0.000 0.552 43 P HA 0.006 nan 4.420 nan 0.000 0.265 43 P C -2.063 175.116 177.300 -0.202 0.000 1.193 43 P CA -0.935 62.004 63.100 -0.269 0.000 0.765 43 P CB 0.023 31.316 31.700 -0.677 0.000 0.823 44 P HA -0.053 nan 4.420 nan 0.000 0.235 44 P C 0.470 177.762 177.300 -0.013 0.000 1.177 44 P CA 0.944 64.030 63.100 -0.023 0.000 0.785 44 P CB 0.245 31.951 31.700 0.011 0.000 0.885 45 D N -0.486 119.907 120.400 -0.012 0.000 2.339 45 D HA 0.001 4.641 4.640 0.000 0.000 0.217 45 D C 0.620 176.927 176.300 0.012 0.000 1.050 45 D CA -0.168 53.878 54.000 0.076 0.000 0.856 45 D CB -0.578 40.340 40.800 0.197 0.000 0.922 45 D HN 0.148 nan 8.370 nan 0.000 0.518 46 L N 1.969 122.975 121.223 -0.362 0.000 2.282 46 L HA 0.267 4.608 4.340 0.000 0.000 0.287 46 L C -0.859 175.921 176.870 -0.150 0.000 1.075 46 L CA -0.101 54.370 54.840 -0.616 0.000 0.839 46 L CB 0.409 41.607 42.059 -1.434 0.000 1.219 46 L HN -0.056 nan 8.230 nan 0.000 0.434 47 Q N 4.124 124.011 119.800 0.145 0.000 2.323 47 Q HA 0.912 5.252 4.340 0.000 0.000 0.271 47 Q C -0.262 175.890 176.000 0.253 0.000 1.048 47 Q CA -0.769 55.172 55.803 0.230 0.000 0.792 47 Q CB 2.424 31.247 28.738 0.142 0.000 1.280 47 Q HN 0.816 nan 8.270 nan 0.000 0.441 48 G N 0.800 109.640 108.800 0.066 0.000 2.352 48 G HA2 0.203 4.164 3.960 0.000 0.000 0.283 48 G HA3 0.203 4.164 3.960 0.000 0.000 0.283 48 G C -1.413 173.159 174.900 -0.547 0.000 1.308 48 G CA -0.742 44.062 45.100 -0.493 0.000 0.892 48 G HN 0.459 nan 8.290 nan 0.000 0.504 49 T N 0.321 114.352 114.554 -0.871 0.000 2.841 49 T HA 0.556 4.907 4.350 0.000 0.000 0.283 49 T C -0.897 173.476 174.700 -0.544 0.000 1.000 49 T CA -0.337 61.401 62.100 -0.603 0.000 0.977 49 T CB 1.720 70.081 68.868 -0.846 0.000 0.979 49 T HN 0.891 nan 8.240 nan 0.000 0.446 50 L N 4.624 125.851 121.223 0.006 0.000 2.287 50 L HA 0.484 4.825 4.340 0.000 0.000 0.280 50 L C -1.484 175.422 176.870 0.060 0.000 1.055 50 L CA -0.499 54.495 54.840 0.257 0.000 0.863 50 L CB -0.519 41.855 42.059 0.526 0.000 1.245 50 L HN 0.547 nan 8.230 nan 0.000 0.432 51 Y N 4.393 124.768 120.300 0.124 0.000 2.308 51 Y HA 0.675 5.225 4.550 0.000 0.000 0.329 51 Y C 0.490 176.442 175.900 0.087 0.000 1.111 51 Y CA -0.281 57.850 58.100 0.051 0.000 1.179 51 Y CB 1.118 39.587 38.460 0.016 0.000 1.201 51 Y HN 0.624 nan 8.280 nan 0.000 0.483 52 R N 2.127 122.752 120.500 0.210 0.000 2.707 52 R HA 0.545 4.885 4.340 0.000 0.000 0.272 52 R C -1.936 174.410 176.300 0.077 0.000 1.011 52 R CA -0.668 55.518 56.100 0.144 0.000 0.893 52 R CB 1.490 31.869 30.300 0.132 0.000 1.233 52 R HN 0.671 nan 8.270 nan 0.000 0.464 53 N N 0.341 119.079 118.700 0.064 0.000 2.380 53 N HA 0.806 5.546 4.740 0.000 0.000 0.290 53 N C -1.479 174.056 175.510 0.042 0.000 1.236 53 N CA 0.060 53.128 53.050 0.030 0.000 0.780 53 N CB 2.381 40.900 38.487 0.052 0.000 1.438 53 N HN 0.878 nan 8.380 nan 0.000 0.491 54 G N 0.304 109.122 108.800 0.028 0.000 2.356 54 G HA2 0.279 4.240 3.960 0.000 0.000 0.294 54 G HA3 0.279 4.240 3.960 0.000 0.000 0.294 54 G C -3.245 171.698 174.900 0.071 0.000 1.423 54 G CA -0.715 44.433 45.100 0.080 0.000 0.806 54 G HN 0.394 nan 8.290 nan 0.000 0.527 55 P HA 0.285 nan 4.420 nan 0.000 0.271 55 P C 0.480 177.856 177.300 0.127 0.000 1.216 55 P CA 0.425 63.623 63.100 0.164 0.000 0.771 55 P CB 1.669 33.512 31.700 0.239 0.000 0.864 56 G N 2.021 110.912 108.800 0.153 0.000 3.342 56 G HA2 0.257 4.217 3.960 0.000 0.000 0.252 56 G HA3 0.257 4.217 3.960 0.000 0.000 0.252 56 G C -0.462 174.689 174.900 0.419 0.000 1.011 56 G CA 0.189 45.384 45.100 0.158 0.000 0.869 56 G HN 0.366 nan 8.290 nan 0.000 0.514 57 L N 1.050 122.504 121.223 0.385 0.000 2.372 57 L HA 0.581 4.921 4.340 0.000 0.000 0.274 57 L C 0.113 177.107 176.870 0.205 0.000 0.988 57 L CA -0.450 54.559 54.840 0.282 0.000 0.833 57 L CB 1.942 44.134 42.059 0.221 0.000 1.236 57 L HN -0.041 nan 8.230 nan 0.000 0.410 58 L N 4.073 125.407 121.223 0.185 0.000 2.769 58 L HA 0.371 4.711 4.340 0.000 0.000 0.240 58 L C -0.066 176.891 176.870 0.146 0.000 1.163 58 L CA 0.029 54.969 54.840 0.166 0.000 0.962 58 L CB -0.027 42.148 42.059 0.193 0.000 1.258 58 L HN 0.592 nan 8.230 nan 0.000 0.513 59 E N 0.334 120.607 120.200 0.121 0.000 2.422 59 E HA 0.284 4.635 4.350 0.000 0.000 0.289 59 E C -1.393 175.249 176.600 0.071 0.000 0.985 59 E CA -0.496 55.960 56.400 0.094 0.000 0.812 59 E CB 1.059 30.807 29.700 0.079 0.000 1.226 59 E HN -0.007 nan 8.360 nan 0.000 0.419 60 I N 2.870 123.475 120.570 0.058 0.000 2.362 60 I HA 0.523 4.693 4.170 0.000 0.000 0.289 60 I C 1.212 177.338 176.117 0.016 0.000 0.994 60 I CA 0.543 61.862 61.300 0.032 0.000 1.158 60 I CB 1.312 39.336 38.000 0.040 0.000 1.315 60 I HN 0.994 nan 8.210 nan 0.000 0.451 61 G N 5.753 114.551 108.800 -0.003 0.000 2.602 61 G HA2 -0.351 3.609 3.960 0.000 0.000 0.310 61 G HA3 -0.351 3.609 3.960 0.000 0.000 0.310 61 G C 0.544 175.448 174.900 0.007 0.000 1.183 61 G CA 0.633 45.729 45.100 -0.007 0.000 0.979 61 G HN 0.782 nan 8.290 nan 0.000 0.545 62 D N 1.073 121.478 120.400 0.009 0.000 2.369 62 D HA 0.107 4.747 4.640 0.000 0.000 0.211 62 D C 0.874 177.188 176.300 0.022 0.000 1.077 62 D CA 0.014 54.022 54.000 0.014 0.000 0.842 62 D CB 0.004 40.809 40.800 0.008 0.000 0.947 62 D HN 0.562 nan 8.370 nan 0.000 0.509 63 R N 1.538 122.056 120.500 0.029 0.000 2.229 63 R HA 0.417 4.757 4.340 0.000 0.000 0.328 63 R C -2.637 173.697 176.300 0.057 0.000 1.009 63 R CA -1.603 54.521 56.100 0.041 0.000 0.864 63 R CB 1.080 31.406 30.300 0.044 0.000 1.085 63 R HN 0.028 nan 8.270 nan 0.000 0.453 64 P HA 0.181 nan 4.420 nan 0.000 0.282 64 P C -0.114 177.252 177.300 0.110 0.000 1.249 64 P CA -0.380 62.769 63.100 0.081 0.000 0.806 64 P CB 0.746 32.481 31.700 0.058 0.000 0.984 65 L N 2.420 123.731 121.223 0.146 0.000 2.436 65 L HA 0.215 4.555 4.340 0.000 0.000 0.265 65 L C 1.806 178.804 176.870 0.213 0.000 1.168 65 L CA -0.084 54.855 54.840 0.166 0.000 0.815 65 L CB 0.348 42.499 42.059 0.154 0.000 1.109 65 L HN 0.469 nan 8.230 nan 0.000 0.462 66 K N 0.567 121.090 120.400 0.206 0.000 2.432 66 K HA -0.017 4.304 4.320 0.000 0.000 0.196 66 K C -0.228 176.557 176.600 0.308 0.000 1.038 66 K CA 0.630 57.058 56.287 0.235 0.000 0.986 66 K CB 0.239 32.853 32.500 0.190 0.000 0.782 66 K HN 0.643 nan 8.250 nan 0.000 0.485 67 H N -2.207 116.890 119.070 0.045 0.000 3.140 67 H HA 0.142 4.698 4.556 0.000 0.000 0.336 67 H C -2.531 172.532 175.328 -0.442 0.000 1.142 67 H CA -1.309 54.550 56.048 -0.315 0.000 1.308 67 H CB 1.956 31.585 29.762 -0.222 0.000 1.970 67 H HN -0.211 nan 8.280 nan 0.000 0.521 68 P HA -0.130 nan 4.420 nan 0.000 0.221 68 P C 0.976 178.392 177.300 0.193 0.000 1.145 68 P CA 0.912 63.737 63.100 -0.459 0.000 0.795 68 P CB 0.048 31.301 31.700 -0.744 0.000 0.775 69 F N 0.001 120.120 119.950 0.282 0.000 2.699 69 F HA -0.031 4.496 4.527 0.000 0.000 0.298 69 F C 1.309 177.304 175.800 0.326 0.000 1.154 69 F CA 0.310 58.439 58.000 0.215 0.000 1.457 69 F CB -1.095 37.768 39.000 -0.228 0.000 1.106 69 F HN -0.008 nan 8.300 nan 0.000 0.585 70 D N -0.513 120.166 120.400 0.464 0.000 2.340 70 D HA 0.104 4.744 4.640 0.000 0.000 0.217 70 D C 1.439 177.868 176.300 0.215 0.000 1.081 70 D CA 0.177 54.389 54.000 0.353 0.000 0.842 70 D CB 0.067 41.049 40.800 0.304 0.000 0.934 70 D HN 0.096 nan 8.370 nan 0.000 0.511 71 G N 0.347 109.278 108.800 0.218 0.000 2.483 71 G HA2 0.057 4.017 3.960 0.000 0.000 0.248 71 G HA3 0.057 4.017 3.960 0.000 0.000 0.248 71 G C 0.067 175.044 174.900 0.128 0.000 1.248 71 G CA -0.414 44.791 45.100 0.175 0.000 0.838 71 G HN -0.083 nan 8.290 nan 0.000 0.566 72 D N 0.501 120.993 120.400 0.153 0.000 2.425 72 D HA 0.231 4.871 4.640 0.000 0.000 0.247 72 D C 1.051 177.406 176.300 0.092 0.000 1.147 72 D CA 0.464 54.533 54.000 0.115 0.000 0.879 72 D CB 1.288 42.221 40.800 0.222 0.000 1.179 72 D HN 0.413 nan 8.370 nan 0.000 0.456 73 G N 2.085 110.856 108.800 -0.049 0.000 2.380 73 G HA2 0.287 4.247 3.960 0.000 0.000 0.242 73 G HA3 0.287 4.247 3.960 0.000 0.000 0.242 73 G C -0.171 174.596 174.900 -0.222 0.000 1.298 73 G CA -0.317 44.724 45.100 -0.098 0.000 0.878 73 G HN 0.447 nan 8.290 nan 0.000 0.542 74 M N 3.599 123.014 119.600 -0.309 0.000 2.213 74 M HA 0.442 4.922 4.480 0.000 0.000 0.286 74 M C -1.253 174.845 176.300 -0.336 0.000 1.008 74 M CA -0.621 54.331 55.300 -0.580 0.000 0.937 74 M CB 1.956 33.972 32.600 -0.972 0.000 1.600 74 M HN 0.241 nan 8.290 nan 0.000 0.450 75 V N 3.407 123.143 119.914 -0.296 0.000 2.539 75 V HA 0.683 4.803 4.120 0.000 0.000 0.292 75 V C 0.242 176.197 176.094 -0.231 0.000 1.045 75 V CA -0.370 61.818 62.300 -0.187 0.000 0.945 75 V CB 1.820 33.563 31.823 -0.132 0.000 0.993 75 V HN 0.914 nan 8.190 nan 0.000 0.464 76 T N 1.029 115.471 114.554 -0.186 0.000 2.907 76 T HA 0.888 5.238 4.350 0.000 0.000 0.292 76 T C -0.627 173.876 174.700 -0.328 0.000 1.043 76 T CA -0.629 61.250 62.100 -0.369 0.000 1.003 76 T CB 2.060 70.770 68.868 -0.264 0.000 1.084 76 T HN 1.139 nan 8.240 nan 0.000 0.483 77 A N 1.702 124.117 122.820 -0.674 0.000 2.422 77 A HA 0.764 5.084 4.320 0.000 0.000 0.302 77 A C -1.434 175.718 177.584 -0.720 0.000 1.041 77 A CA -0.877 50.826 52.037 -0.555 0.000 0.708 77 A CB 0.967 19.650 19.000 -0.528 0.000 1.257 77 A HN 0.771 nan 8.150 nan 0.000 0.414 78 F N 2.608 122.333 119.950 -0.375 0.000 2.366 78 F HA 0.377 4.904 4.527 0.000 0.000 0.366 78 F C 0.599 176.128 175.800 -0.451 0.000 1.096 78 F CA -0.445 57.338 58.000 -0.361 0.000 1.060 78 F CB 1.747 40.672 39.000 -0.125 0.000 1.282 78 F HN 0.382 nan 8.300 nan 0.000 0.450 79 K N 4.248 124.394 120.400 -0.423 0.000 2.201 79 K HA 0.415 4.736 4.320 0.000 0.000 0.278 79 K C -1.372 175.011 176.600 -0.362 0.000 1.027 79 K CA -0.349 55.746 56.287 -0.321 0.000 0.909 79 K CB 0.782 33.092 32.500 -0.317 0.000 1.062 79 K HN 0.431 nan 8.250 nan 0.000 0.465 80 F N 5.922 125.893 119.950 0.035 0.000 2.403 80 F HA 0.291 4.819 4.527 0.000 0.000 0.355 80 F C -1.401 174.447 175.800 0.080 0.000 1.119 80 F CA -2.026 56.033 58.000 0.098 0.000 1.007 80 F CB 1.720 40.798 39.000 0.130 0.000 1.194 80 F HN 0.433 nan 8.300 nan 0.000 0.443 81 P HA 0.133 nan 4.420 nan 0.000 0.227 81 P C 1.068 178.458 177.300 0.150 0.000 1.161 81 P CA 1.089 64.296 63.100 0.179 0.000 0.788 81 P CB 0.584 32.403 31.700 0.198 0.000 0.822 82 G N -0.255 108.645 108.800 0.168 0.000 2.175 82 G HA2 -0.145 3.815 3.960 0.000 0.000 0.182 82 G HA3 -0.145 3.815 3.960 0.000 0.000 0.182 82 G C -0.012 174.934 174.900 0.077 0.000 1.003 82 G CA 0.186 45.352 45.100 0.109 0.000 0.666 82 G HN 0.504 nan 8.290 nan 0.000 0.506 83 D N -0.196 120.255 120.400 0.085 0.000 2.957 83 D HA 0.437 5.077 4.640 0.000 0.000 0.352 83 D C 1.361 177.690 176.300 0.048 0.000 1.352 83 D CA 0.105 54.135 54.000 0.050 0.000 0.831 83 D CB -0.152 40.664 40.800 0.027 0.000 1.147 83 D HN 1.358 nan 8.370 nan 0.000 0.467 84 G N 1.367 110.207 108.800 0.067 0.000 2.234 84 G HA2 -0.309 3.652 3.960 0.000 0.000 0.260 84 G HA3 -0.309 3.652 3.960 0.000 0.000 0.260 84 G C 0.440 175.400 174.900 0.101 0.000 0.987 84 G CA 0.090 45.229 45.100 0.064 0.000 0.625 84 G HN 0.499 nan 8.290 nan 0.000 0.532 85 R N -0.686 119.896 120.500 0.137 0.000 2.720 85 R HA 0.747 5.087 4.340 0.000 0.000 0.272 85 R C -0.773 175.681 176.300 0.256 0.000 0.991 85 R CA -0.218 56.007 56.100 0.209 0.000 1.010 85 R CB 2.476 32.886 30.300 0.182 0.000 1.141 85 R HN 0.487 nan 8.270 nan 0.000 0.494 86 V N 1.649 121.705 119.914 0.237 0.000 2.808 86 V HA 0.321 4.441 4.120 0.000 0.000 0.308 86 V C -1.352 174.670 176.094 -0.120 0.000 1.099 86 V CA -0.514 61.723 62.300 -0.105 0.000 0.920 86 V CB 1.800 33.407 31.823 -0.360 0.000 1.014 86 V HN 0.844 nan 8.190 nan 0.000 0.425 87 H N 5.230 123.907 119.070 -0.655 0.000 2.499 87 H HA 0.596 5.152 4.556 0.000 0.000 0.340 87 H C -1.841 173.065 175.328 -0.702 0.000 1.148 87 H CA -0.866 54.556 56.048 -1.043 0.000 1.215 87 H CB 1.826 30.570 29.762 -1.697 0.000 1.529 87 H HN 0.694 nan 8.280 nan 0.000 0.510 88 F N 4.421 123.871 119.950 -0.834 0.000 2.507 88 F HA 0.285 4.812 4.527 0.000 0.000 0.328 88 F C -1.289 173.918 175.800 -0.987 0.000 1.136 88 F CA -0.435 56.938 58.000 -1.046 0.000 0.930 88 F CB 1.259 39.570 39.000 -1.148 0.000 1.166 88 F HN 0.557 nan 8.300 nan 0.000 0.436 89 Q N 3.546 122.480 119.800 -1.445 0.000 2.399 89 Q HA 0.666 5.006 4.340 0.000 0.000 0.276 89 Q C -1.303 174.032 176.000 -1.108 0.000 1.098 89 Q CA -1.338 53.872 55.803 -0.989 0.000 0.827 89 Q CB 2.340 30.666 28.738 -0.688 0.000 1.386 89 Q HN 0.614 nan 8.270 nan 0.000 0.443 90 S N 1.106 116.487 115.700 -0.530 0.000 2.626 90 S HA 0.514 4.985 4.470 0.000 0.000 0.275 90 S C -1.504 172.991 174.600 -0.175 0.000 1.175 90 S CA -0.811 57.177 58.200 -0.353 0.000 0.982 90 S CB 1.110 64.262 63.200 -0.080 0.000 1.093 90 S HN 0.470 nan 8.310 nan 0.000 0.472 91 K N 2.711 122.979 120.400 -0.219 0.000 2.469 91 K HA 0.465 4.786 4.320 0.000 0.000 0.254 91 K C -1.264 175.184 176.600 -0.253 0.000 0.939 91 K CA -0.550 55.654 56.287 -0.138 0.000 0.812 91 K CB 1.360 33.802 32.500 -0.097 0.000 1.301 91 K HN 0.607 nan 8.250 nan 0.000 0.433 92 F N 0.738 120.583 119.950 -0.175 0.000 2.418 92 F HA 0.111 4.638 4.527 0.000 0.000 0.341 92 F C 0.836 176.419 175.800 -0.361 0.000 1.120 92 F CA -0.363 57.435 58.000 -0.337 0.000 1.232 92 F CB 0.784 39.455 39.000 -0.548 0.000 1.175 92 F HN 0.025 nan 8.300 nan 0.000 0.569 93 V N 4.607 124.359 119.914 -0.270 0.000 2.488 93 V HA 0.171 4.291 4.120 0.000 0.000 0.277 93 V C 0.572 176.495 176.094 -0.286 0.000 1.046 93 V CA -0.736 61.412 62.300 -0.254 0.000 0.986 93 V CB 0.713 32.357 31.823 -0.299 0.000 0.989 93 V HN 0.551 nan 8.190 nan 0.000 0.475 94 R N 3.451 123.884 120.500 -0.112 0.000 3.710 94 R HA 0.143 4.483 4.340 0.000 0.000 0.201 94 R C 0.642 176.973 176.300 0.051 0.000 1.641 94 R CA -0.115 56.020 56.100 0.057 0.000 1.390 94 R CB -0.114 30.255 30.300 0.115 0.000 1.341 94 R HN 0.906 nan 8.270 nan 0.000 0.728 95 T N -2.530 112.008 114.554 -0.026 0.000 2.882 95 T HA 0.004 4.354 4.350 0.000 0.000 0.287 95 T C 1.354 176.118 174.700 0.108 0.000 1.014 95 T CA -0.700 61.386 62.100 -0.023 0.000 1.049 95 T CB 1.657 70.386 68.868 -0.231 0.000 1.001 95 T HN 0.191 nan 8.240 nan 0.000 0.525 96 Q N 1.915 121.786 119.800 0.118 0.000 2.096 96 Q HA -0.033 4.308 4.340 0.000 0.000 0.208 96 Q C 2.297 178.344 176.000 0.078 0.000 0.993 96 Q CA 2.663 58.521 55.803 0.092 0.000 0.862 96 Q CB -1.244 27.544 28.738 0.084 0.000 0.915 96 Q HN 0.995 nan 8.270 nan 0.000 0.416 97 G N -1.215 107.585 108.800 0.000 0.000 2.394 97 G HA2 -0.285 3.675 3.960 0.000 0.000 0.214 97 G HA3 -0.285 3.675 3.960 0.000 0.000 0.214 97 G C 1.349 176.303 174.900 0.090 0.000 1.176 97 G CA 0.701 45.799 45.100 -0.003 0.000 0.786 97 G HN 0.489 nan 8.290 nan 0.000 0.533 98 Y N 1.824 122.090 120.300 -0.058 0.000 2.114 98 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 98 Y C 2.845 178.729 175.900 -0.026 0.000 1.165 98 Y CA 2.323 60.394 58.100 -0.047 0.000 1.148 98 Y CB -0.565 37.857 38.460 -0.063 0.000 0.972 98 Y HN 0.133 nan 8.280 nan 0.000 0.504 99 V N -0.742 119.166 119.914 -0.008 0.000 2.307 99 V HA -0.235 3.885 4.120 0.000 0.000 0.245 99 V C 1.918 177.957 176.094 -0.093 0.000 1.045 99 V CA 2.277 64.520 62.300 -0.096 0.000 1.024 99 V CB -0.879 30.954 31.823 0.017 0.000 0.651 99 V HN 0.507 nan 8.190 nan 0.000 0.449 100 E N 0.416 120.616 120.200 -0.001 0.000 2.070 100 E HA -0.259 4.091 4.350 0.000 0.000 0.197 100 E C 2.201 178.787 176.600 -0.023 0.000 1.004 100 E CA 2.024 58.437 56.400 0.021 0.000 0.805 100 E CB -0.251 29.518 29.700 0.116 0.000 0.744 100 E HN 0.776 nan 8.360 nan 0.000 0.451 101 E N 0.117 120.299 120.200 -0.030 0.000 2.482 101 E HA -0.088 4.262 4.350 0.000 0.000 0.196 101 E C 1.924 178.432 176.600 -0.154 0.000 1.047 101 E CA 0.202 56.565 56.400 -0.060 0.000 0.869 101 E CB 0.222 29.918 29.700 -0.006 0.000 0.836 101 E HN 0.228 nan 8.360 nan 0.000 0.520 102 Q N 0.262 119.916 119.800 -0.243 0.000 2.259 102 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 102 Q C 1.911 177.808 176.000 -0.172 0.000 0.938 102 Q CA 0.729 56.358 55.803 -0.290 0.000 0.872 102 Q CB 0.096 28.556 28.738 -0.463 0.000 0.971 102 Q HN -0.002 nan 8.270 nan 0.000 0.494 103 K N 1.606 121.927 120.400 -0.131 0.000 1.985 103 K HA -0.051 4.270 4.320 0.000 0.000 0.210 103 K C 1.855 178.412 176.600 -0.072 0.000 1.047 103 K CA 1.654 57.890 56.287 -0.085 0.000 0.932 103 K CB -0.495 31.969 32.500 -0.060 0.000 0.716 103 K HN 0.086 nan 8.250 nan 0.000 0.439 104 A N -0.360 122.421 122.820 -0.066 0.000 2.125 104 A HA 0.110 4.430 4.320 0.000 0.000 0.219 104 A C 1.596 179.146 177.584 -0.057 0.000 1.156 104 A CA 1.353 53.357 52.037 -0.056 0.000 0.671 104 A CB -1.052 17.917 19.000 -0.051 0.000 0.794 104 A HN 0.707 nan 8.150 nan 0.000 0.459 105 G N -0.701 108.055 108.800 -0.072 0.000 2.168 105 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 105 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 105 G C 0.083 174.951 174.900 -0.052 0.000 0.997 105 G CA 1.102 46.160 45.100 -0.069 0.000 0.708 105 G HN 1.306 nan 8.290 nan 0.000 0.520 106 K N -1.807 118.565 120.400 -0.047 0.000 2.575 106 K HA 0.637 4.958 4.320 0.000 0.000 0.279 106 K C -0.094 176.497 176.600 -0.015 0.000 0.969 106 K CA -1.299 54.970 56.287 -0.029 0.000 0.868 106 K CB 0.843 33.327 32.500 -0.027 0.000 1.457 106 K HN 0.190 nan 8.250 nan 0.000 0.426 107 M N 2.590 122.193 119.600 0.005 0.000 2.261 107 M HA 0.038 4.519 4.480 0.000 0.000 0.350 107 M C -0.072 176.232 176.300 0.006 0.000 1.343 107 M CA 0.680 55.999 55.300 0.032 0.000 1.003 107 M CB 0.167 32.793 32.600 0.044 0.000 1.848 107 M HN 0.732 nan 8.290 nan 0.000 0.456 108 I N 3.183 123.761 120.570 0.015 0.000 4.197 108 I HA 0.097 4.267 4.170 0.000 0.000 0.307 108 I C -0.445 175.553 176.117 -0.199 0.000 1.236 108 I CA -0.272 60.953 61.300 -0.125 0.000 1.321 108 I CB 0.432 38.300 38.000 -0.220 0.000 1.309 108 I HN 0.551 nan 8.210 nan 0.000 0.450 109 Y N 1.285 121.601 120.300 0.027 0.000 2.453 109 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 109 Y C 0.355 176.292 175.900 0.062 0.000 1.186 109 Y CA -0.760 57.367 58.100 0.044 0.000 1.200 109 Y CB 0.727 39.213 38.460 0.043 0.000 1.247 109 Y HN -0.204 nan 8.280 nan 0.000 0.482 110 R N 1.147 121.809 120.500 0.270 0.000 2.221 110 R HA 0.350 4.690 4.340 0.000 0.000 0.327 110 R C 0.151 176.574 176.300 0.204 0.000 1.033 110 R CA -0.499 55.725 56.100 0.207 0.000 0.887 110 R CB 0.826 31.252 30.300 0.209 0.000 1.057 110 R HN 0.899 nan 8.270 nan 0.000 0.455 111 G N 0.450 109.352 108.800 0.169 0.000 2.539 111 G HA2 0.113 4.073 3.960 0.000 0.000 0.258 111 G HA3 0.113 4.073 3.960 0.000 0.000 0.258 111 G C 0.892 175.839 174.900 0.077 0.000 1.202 111 G CA -0.605 44.587 45.100 0.152 0.000 0.851 111 G HN 0.462 nan 8.290 nan 0.000 0.556 112 V N 0.233 120.143 119.914 -0.007 0.000 3.217 112 V HA 0.187 4.307 4.120 0.000 0.000 0.264 112 V C 0.927 176.667 176.094 -0.591 0.000 1.135 112 V CA 0.959 63.067 62.300 -0.321 0.000 1.142 112 V CB -0.720 30.866 31.823 -0.395 0.000 0.754 112 V HN 0.482 nan 8.190 nan 0.000 0.484 113 F N 1.037 121.005 119.950 0.029 0.000 2.772 113 F HA 0.710 5.237 4.527 0.000 0.000 0.302 113 F C 1.571 177.381 175.800 0.017 0.000 1.136 113 F CA 0.162 58.138 58.000 -0.039 0.000 1.322 113 F CB 0.631 39.538 39.000 -0.155 0.000 0.967 113 F HN 0.276 nan 8.300 nan 0.000 0.513 114 G N -0.726 108.156 108.800 0.136 0.000 2.339 114 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 114 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 114 G C 0.439 175.425 174.900 0.144 0.000 1.015 114 G CA -0.176 45.006 45.100 0.137 0.000 0.635 114 G HN 0.173 nan 8.290 nan 0.000 0.499 115 S N 2.040 117.842 115.700 0.169 0.000 2.563 115 S HA 0.438 4.908 4.470 0.000 0.000 0.294 115 S C 0.221 174.901 174.600 0.134 0.000 1.279 115 S CA 1.118 59.410 58.200 0.153 0.000 1.069 115 S CB 0.754 64.055 63.200 0.168 0.000 0.828 115 S HN 1.006 nan 8.310 nan 0.000 0.497 116 Q N 1.762 121.629 119.800 0.112 0.000 2.340 116 Q HA 0.538 4.879 4.340 0.000 0.000 0.276 116 Q C -3.204 172.839 176.000 0.072 0.000 1.048 116 Q CA -2.342 53.520 55.803 0.097 0.000 0.832 116 Q CB 1.644 30.438 28.738 0.095 0.000 1.373 116 Q HN 0.267 nan 8.270 nan 0.000 0.409 117 P HA 0.060 nan 4.420 nan 0.000 0.271 117 P C -0.670 176.643 177.300 0.021 0.000 1.238 117 P CA 0.028 63.146 63.100 0.029 0.000 0.794 117 P CB 0.442 32.144 31.700 0.003 0.000 0.959 118 A N -0.185 122.640 122.820 0.009 0.000 2.340 118 A HA 0.582 4.902 4.320 0.000 0.000 0.268 118 A C 1.093 178.669 177.584 -0.012 0.000 1.100 118 A CA 0.351 52.392 52.037 0.005 0.000 0.803 118 A CB -0.363 18.639 19.000 0.003 0.000 1.043 118 A HN 0.807 nan 8.150 nan 0.000 0.488 119 G N -0.093 108.699 108.800 -0.013 0.000 2.902 119 G HA2 0.468 4.428 3.960 0.000 0.000 0.215 119 G HA3 0.468 4.428 3.960 0.000 0.000 0.215 119 G C 1.265 176.135 174.900 -0.051 0.000 0.976 119 G CA 0.683 45.758 45.100 -0.042 0.000 0.794 119 G HN 2.829 nan 8.290 nan 0.000 0.557 120 G N -0.151 108.650 108.800 0.003 0.000 2.855 120 G HA2 -0.015 3.945 3.960 0.000 0.000 0.352 120 G HA3 -0.015 3.945 3.960 0.000 0.000 0.352 120 G C 1.060 175.974 174.900 0.023 0.000 1.415 120 G CA 0.421 45.558 45.100 0.062 0.000 0.871 120 G HN 1.629 nan 8.290 nan 0.000 0.543 121 W N -0.723 120.558 121.300 -0.032 0.000 2.336 121 W HA -0.059 4.601 4.660 0.001 0.000 0.277 121 W C 1.548 178.023 176.519 -0.075 0.000 1.211 121 W CA 1.496 58.809 57.345 -0.052 0.000 1.187 121 W CB -1.021 28.408 29.460 -0.053 0.000 1.132 121 W HN 0.389 nan 8.180 nan 0.000 0.562 122 L N 1.429 122.119 121.223 -0.889 0.000 2.275 122 L HA -0.058 4.282 4.340 0.000 0.000 0.215 122 L C 2.714 179.355 176.870 -0.382 0.000 1.119 122 L CA 1.557 55.908 54.840 -0.816 0.000 0.790 122 L CB -0.946 40.633 42.059 -0.800 0.000 0.919 122 L HN -0.083 nan 8.230 nan 0.000 0.443 123 K N -1.254 118.996 120.400 -0.250 0.000 2.262 123 K HA 0.026 4.346 4.320 0.000 0.000 0.200 123 K C 1.738 178.276 176.600 -0.104 0.000 1.049 123 K CA 1.391 57.590 56.287 -0.146 0.000 0.979 123 K CB 0.393 32.833 32.500 -0.101 0.000 0.773 123 K HN 0.464 nan 8.250 nan 0.000 0.474 124 T N -1.428 113.076 114.554 -0.084 0.000 3.023 124 T HA 0.169 4.519 4.350 0.000 0.000 0.249 124 T C 1.175 175.824 174.700 -0.086 0.000 1.050 124 T CA -0.374 61.699 62.100 -0.045 0.000 1.088 124 T CB -0.134 68.742 68.868 0.013 0.000 0.946 124 T HN 0.078 nan 8.240 nan 0.000 0.480 125 I N 2.819 123.308 120.570 -0.135 0.000 2.919 125 I HA -0.038 4.132 4.170 0.000 0.000 0.299 125 I C -0.132 175.771 176.117 -0.357 0.000 1.221 125 I CA 0.530 61.639 61.300 -0.318 0.000 1.424 125 I CB -0.368 37.397 38.000 -0.392 0.000 1.358 125 I HN 0.409 nan 8.210 nan 0.000 0.551 126 F N 3.119 122.999 119.950 -0.116 0.000 2.748 126 F HA -0.245 4.282 4.527 0.000 0.000 0.370 126 F C 0.754 176.462 175.800 -0.153 0.000 0.620 126 F CA 0.803 58.701 58.000 -0.171 0.000 1.233 126 F CB -2.515 36.417 39.000 -0.113 0.000 1.708 126 F HN 0.557 nan 8.300 nan 0.000 0.298 127 D N 1.870 122.265 120.400 -0.008 0.000 2.348 127 D HA 0.321 4.961 4.640 0.000 0.000 0.259 127 D C 0.777 177.061 176.300 -0.028 0.000 1.296 127 D CA 0.309 54.307 54.000 -0.005 0.000 0.931 127 D CB 0.206 41.002 40.800 -0.007 0.000 1.067 127 D HN 0.385 nan 8.370 nan 0.000 0.503 128 L N 3.312 124.547 121.223 0.021 0.000 2.728 128 L HA 0.253 4.594 4.340 0.000 0.000 0.238 128 L C 0.844 177.828 176.870 0.190 0.000 1.143 128 L CA -0.313 54.574 54.840 0.079 0.000 0.937 128 L CB 0.079 42.163 42.059 0.042 0.000 1.225 128 L HN 0.058 nan 8.230 nan 0.000 0.507 129 R N 1.001 121.615 120.500 0.191 0.000 2.347 129 R HA 0.330 4.670 4.340 0.000 0.000 0.304 129 R C -0.709 175.776 176.300 0.310 0.000 1.072 129 R CA -0.333 55.919 56.100 0.253 0.000 0.980 129 R CB 0.945 31.434 30.300 0.316 0.000 0.986 129 R HN -0.061 nan 8.270 nan 0.000 0.448 130 L N 3.269 124.633 121.223 0.234 0.000 2.307 130 L HA 0.276 4.617 4.340 0.000 0.000 0.284 130 L C -0.039 176.826 176.870 -0.009 0.000 1.023 130 L CA -0.533 54.419 54.840 0.186 0.000 0.810 130 L CB 1.482 43.688 42.059 0.245 0.000 1.231 130 L HN 0.570 nan 8.230 nan 0.000 0.423 131 K N 3.790 124.052 120.400 -0.230 0.000 2.349 131 K HA 0.071 4.391 4.320 0.000 0.000 0.289 131 K C 0.229 176.499 176.600 -0.551 0.000 1.064 131 K CA -0.261 55.682 56.287 -0.574 0.000 0.947 131 K CB 0.346 32.434 32.500 -0.687 0.000 1.007 131 K HN 0.449 nan 8.250 nan 0.000 0.478 132 N N 6.572 125.008 118.700 -0.441 0.000 2.434 132 N HA 0.036 4.776 4.740 0.000 0.000 0.273 132 N C -0.282 174.855 175.510 -0.621 0.000 1.210 132 N CA -0.223 52.487 53.050 -0.566 0.000 0.992 132 N CB -0.148 38.365 38.487 0.043 0.000 1.355 132 N HN 0.562 nan 8.380 nan 0.000 0.495 133 I N -0.608 119.340 120.570 -1.036 0.000 2.713 133 I HA 0.548 4.718 4.170 0.000 0.000 0.300 133 I C 0.159 175.899 176.117 -0.628 0.000 1.009 133 I CA -1.031 59.889 61.300 -0.632 0.000 1.305 133 I CB 1.464 39.154 38.000 -0.517 0.000 1.430 133 I HN 0.267 nan 8.210 nan 0.000 0.546 134 A N 3.626 126.255 122.820 -0.318 0.000 3.105 134 A HA 0.335 4.655 4.320 0.000 0.000 0.336 134 A C 0.175 177.758 177.584 -0.002 0.000 1.042 134 A CA -0.672 51.313 52.037 -0.086 0.000 0.851 134 A CB -0.906 18.013 19.000 -0.135 0.000 1.068 134 A HN 0.948 nan 8.150 nan 0.000 0.477 135 N N -1.151 117.604 118.700 0.091 0.000 2.171 135 N HA -0.019 4.721 4.740 0.000 0.000 0.212 135 N C 0.623 176.250 175.510 0.194 0.000 1.184 135 N CA 0.375 53.493 53.050 0.113 0.000 0.888 135 N CB 0.539 39.086 38.487 0.099 0.000 1.038 135 N HN 0.163 nan 8.380 nan 0.000 0.517 136 T N -0.384 114.333 114.554 0.272 0.000 2.901 136 T HA 0.084 4.434 4.350 0.000 0.000 0.252 136 T C 0.428 175.266 174.700 0.229 0.000 1.035 136 T CA 0.638 62.904 62.100 0.277 0.000 1.142 136 T CB -0.060 69.002 68.868 0.324 0.000 0.869 136 T HN 0.211 nan 8.240 nan 0.000 0.442 137 N N -0.592 118.194 118.700 0.143 0.000 3.039 137 N HA 0.559 5.300 4.740 0.000 0.000 0.257 137 N C -2.109 173.443 175.510 0.071 0.000 1.497 137 N CA -0.793 52.314 53.050 0.095 0.000 0.861 137 N CB 2.063 40.524 38.487 -0.044 0.000 1.479 137 N HN 0.210 nan 8.380 nan 0.000 0.547 138 I N 0.362 120.971 120.570 0.064 0.000 2.627 138 I HA 0.390 4.560 4.170 0.000 0.000 0.288 138 I C -1.466 174.676 176.117 0.042 0.000 1.202 138 I CA -0.096 61.221 61.300 0.027 0.000 1.050 138 I CB 1.799 39.795 38.000 -0.006 0.000 1.264 138 I HN 0.360 nan 8.210 nan 0.000 0.429 139 T N 6.233 120.808 114.554 0.036 0.000 2.893 139 T HA 0.425 4.775 4.350 0.000 0.000 0.291 139 T C -1.773 172.999 174.700 0.120 0.000 1.028 139 T CA -0.281 61.900 62.100 0.135 0.000 0.995 139 T CB 1.396 70.406 68.868 0.238 0.000 1.051 139 T HN 0.450 nan 8.240 nan 0.000 0.470 140 Y N 3.039 123.379 120.300 0.068 0.000 2.328 140 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 140 Y C -0.246 175.793 175.900 0.232 0.000 0.958 140 Y CA -0.285 57.843 58.100 0.047 0.000 1.167 140 Y CB 0.849 39.329 38.460 0.032 0.000 1.151 140 Y HN 0.793 nan 8.280 nan 0.000 0.470 141 W N 3.276 124.203 121.300 -0.622 0.000 4.677 141 W HA 0.253 4.913 4.660 0.000 0.000 0.187 141 W C 0.399 176.611 176.519 -0.512 0.000 1.786 141 W CA 0.505 57.555 57.345 -0.493 0.000 2.308 141 W CB 0.588 29.742 29.460 -0.510 0.000 1.158 141 W HN 0.682 nan 8.180 nan 0.000 0.865 142 G N 2.203 110.682 108.800 -0.535 0.000 3.709 142 G HA2 0.153 4.113 3.960 0.000 0.000 0.272 142 G HA3 0.153 4.113 3.960 0.000 0.000 0.272 142 G C -0.266 174.372 174.900 -0.437 0.000 1.259 142 G CA 0.659 45.449 45.100 -0.516 0.000 1.512 142 G HN 0.342 nan 8.290 nan 0.000 0.625 143 D N -0.505 119.497 120.400 -0.663 0.000 2.800 143 D HA -0.212 4.428 4.640 0.000 0.000 0.232 143 D C 0.409 176.562 176.300 -0.244 0.000 1.137 143 D CA 0.879 54.637 54.000 -0.404 0.000 0.718 143 D CB -1.114 39.611 40.800 -0.125 0.000 1.084 143 D HN 0.489 nan 8.370 nan 0.000 0.432 144 R N 0.413 120.661 120.500 -0.420 0.000 2.407 144 R HA 0.401 4.741 4.340 0.000 0.000 0.298 144 R C -0.977 175.265 176.300 -0.096 0.000 1.166 144 R CA -1.022 54.976 56.100 -0.171 0.000 1.006 144 R CB 0.592 30.790 30.300 -0.171 0.000 1.145 144 R HN 0.147 nan 8.270 nan 0.000 0.538 145 L N 6.003 127.290 121.223 0.107 0.000 2.295 145 L HA 0.379 4.720 4.340 0.000 0.000 0.288 145 L C -1.355 175.501 176.870 -0.023 0.000 1.079 145 L CA 0.180 55.079 54.840 0.098 0.000 0.830 145 L CB 0.556 42.625 42.059 0.016 0.000 1.200 145 L HN 0.505 nan 8.230 nan 0.000 0.438 146 L N 5.421 126.626 121.223 -0.031 0.000 2.322 146 L HA 0.753 5.093 4.340 0.000 0.000 0.281 146 L C 0.151 177.024 176.870 0.005 0.000 1.014 146 L CA -0.781 54.056 54.840 -0.004 0.000 0.815 146 L CB 1.668 43.730 42.059 0.005 0.000 1.247 146 L HN 0.710 nan 8.230 nan 0.000 0.421 147 A N 4.870 127.713 122.820 0.038 0.000 2.274 147 A HA 0.777 5.098 4.320 0.000 0.000 0.309 147 A C -0.600 177.054 177.584 0.117 0.000 1.226 147 A CA -0.378 51.689 52.037 0.050 0.000 0.853 147 A CB 0.403 19.416 19.000 0.021 0.000 1.146 147 A HN 0.656 nan 8.150 nan 0.000 0.518 148 L N 1.501 122.796 121.223 0.121 0.000 2.334 148 L HA 0.679 5.020 4.340 0.000 0.000 0.276 148 L C -0.781 176.251 176.870 0.271 0.000 1.014 148 L CA -0.451 54.482 54.840 0.154 0.000 0.815 148 L CB 1.864 43.964 42.059 0.069 0.000 1.268 148 L HN 0.864 nan 8.230 nan 0.000 0.428 149 W N 2.647 123.980 121.300 0.056 0.000 3.216 149 W HA 0.280 4.940 4.660 0.000 0.000 0.335 149 W C 0.838 177.396 176.519 0.065 0.000 1.077 149 W CA -0.638 56.756 57.345 0.081 0.000 1.252 149 W CB 1.262 30.781 29.460 0.098 0.000 1.312 149 W HN 0.726 nan 8.180 nan 0.000 0.446 150 E N 1.960 121.923 120.200 -0.394 0.000 2.331 150 E HA -0.114 4.236 4.350 0.000 0.000 0.199 150 E C 1.535 177.817 176.600 -0.530 0.000 1.008 150 E CA 1.443 57.609 56.400 -0.389 0.000 0.843 150 E CB -0.073 29.491 29.700 -0.226 0.000 0.761 150 E HN 0.632 nan 8.360 nan 0.000 0.507 151 G N 0.735 108.832 108.800 -1.172 0.000 2.880 151 G HA2 0.279 4.240 3.960 0.000 0.000 0.209 151 G HA3 0.279 4.240 3.960 0.000 0.000 0.209 151 G C 0.411 175.163 174.900 -0.247 0.000 1.157 151 G CA 0.269 44.829 45.100 -0.900 0.000 0.779 151 G HN 0.443 nan 8.290 nan 0.000 0.539 152 G N -1.322 107.495 108.800 0.027 0.000 2.721 152 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 152 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 152 G C -0.917 174.082 174.900 0.166 0.000 1.383 152 G CA -0.750 44.507 45.100 0.262 0.000 0.788 152 G HN 0.182 nan 8.290 nan 0.000 0.500 153 Q N 0.533 120.399 119.800 0.111 0.000 2.492 153 Q HA 0.278 4.618 4.340 0.000 0.000 0.238 153 Q C -1.947 174.089 176.000 0.061 0.000 1.045 153 Q CA -1.089 54.733 55.803 0.033 0.000 0.934 153 Q CB 1.057 29.773 28.738 -0.037 0.000 1.276 153 Q HN 0.307 nan 8.270 nan 0.000 0.521 154 P HA 0.095 nan 4.420 nan 0.000 0.276 154 P C -1.279 176.015 177.300 -0.010 0.000 1.252 154 P CA -0.101 63.045 63.100 0.076 0.000 0.802 154 P CB 0.709 32.433 31.700 0.040 0.000 1.035 155 H N -0.461 118.626 119.070 0.028 0.000 2.466 155 H HA 0.401 4.957 4.556 0.000 0.000 0.338 155 H C 0.394 175.718 175.328 -0.007 0.000 1.091 155 H CA -0.443 55.611 56.048 0.009 0.000 1.207 155 H CB 1.196 30.959 29.762 0.001 0.000 1.466 155 H HN 0.208 nan 8.280 nan 0.000 0.493 156 R N 3.489 124.031 120.500 0.071 0.000 2.357 156 R HA 0.413 4.753 4.340 0.000 0.000 0.296 156 R C -1.058 175.264 176.300 0.038 0.000 1.052 156 R CA -0.471 55.649 56.100 0.034 0.000 0.988 156 R CB 0.499 30.802 30.300 0.005 0.000 1.025 156 R HN 0.569 nan 8.270 nan 0.000 0.469 157 L N 1.924 123.153 121.223 0.011 0.000 2.319 157 L HA 0.432 4.772 4.340 0.000 0.000 0.267 157 L C -0.458 176.410 176.870 -0.004 0.000 1.011 157 L CA -1.070 53.766 54.840 -0.006 0.000 0.818 157 L CB 1.810 43.844 42.059 -0.043 0.000 1.316 157 L HN 0.519 nan 8.230 nan 0.000 0.432 158 E N 2.150 122.345 120.200 -0.009 0.000 2.115 158 E HA 0.288 4.639 4.350 0.000 0.000 0.282 158 E C -2.176 174.413 176.600 -0.019 0.000 0.987 158 E CA -2.059 54.338 56.400 -0.004 0.000 0.797 158 E CB 1.540 31.238 29.700 -0.004 0.000 1.086 158 E HN 0.164 nan 8.360 nan 0.000 0.397 159 P HA -0.187 nan 4.420 nan 0.000 0.216 159 P C 1.045 178.316 177.300 -0.049 0.000 1.150 159 P CA 1.669 64.753 63.100 -0.027 0.000 0.837 159 P CB 0.121 31.785 31.700 -0.060 0.000 0.786 160 S N 0.779 116.453 115.700 -0.044 0.000 2.359 160 S HA -0.213 4.257 4.470 0.000 0.000 0.223 160 S C 1.567 176.122 174.600 -0.075 0.000 1.039 160 S CA 1.906 60.077 58.200 -0.049 0.000 1.042 160 S CB -1.522 61.667 63.200 -0.018 0.000 0.915 160 S HN 0.254 nan 8.310 nan 0.000 0.439 161 N N 0.157 118.818 118.700 -0.063 0.000 2.171 161 N HA 0.248 4.988 4.740 0.000 0.000 0.212 161 N C 0.112 175.565 175.510 -0.095 0.000 1.184 161 N CA -0.026 52.977 53.050 -0.078 0.000 0.888 161 N CB -0.152 38.311 38.487 -0.040 0.000 1.038 161 N HN 0.205 nan 8.380 nan 0.000 0.517 162 L N -0.866 120.308 121.223 -0.082 0.000 3.898 162 L HA -0.172 4.169 4.340 0.000 0.000 0.407 162 L C 0.258 177.091 176.870 -0.062 0.000 1.207 162 L CA 0.068 54.858 54.840 -0.083 0.000 0.931 162 L CB -2.433 39.547 42.059 -0.132 0.000 2.014 162 L HN 0.489 nan 8.230 nan 0.000 0.858 163 A N -1.118 121.679 122.820 -0.038 0.000 2.366 163 A HA 0.645 4.965 4.320 0.000 0.000 0.249 163 A C 0.780 178.360 177.584 -0.008 0.000 1.084 163 A CA 0.536 52.563 52.037 -0.017 0.000 0.794 163 A CB 0.222 19.218 19.000 -0.006 0.000 1.034 163 A HN 0.301 nan 8.150 nan 0.000 0.491 164 T N 2.477 117.037 114.554 0.010 0.000 2.753 164 T HA 0.349 4.699 4.350 0.000 0.000 0.297 164 T C 1.089 175.816 174.700 0.046 0.000 0.981 164 T CA -0.024 62.095 62.100 0.031 0.000 0.956 164 T CB 0.487 69.379 68.868 0.040 0.000 0.936 164 T HN 0.425 nan 8.240 nan 0.000 0.463 165 I N 2.235 122.831 120.570 0.043 0.000 2.439 165 I HA 0.227 4.397 4.170 0.000 0.000 0.251 165 I C 1.553 177.695 176.117 0.041 0.000 1.139 165 I CA 0.926 62.247 61.300 0.034 0.000 1.438 165 I CB -0.111 37.901 38.000 0.020 0.000 1.085 165 I HN 0.895 nan 8.210 nan 0.000 0.427 166 G N -0.550 108.289 108.800 0.064 0.000 2.359 166 G HA2 0.046 4.006 3.960 0.000 0.000 0.303 166 G HA3 0.046 4.006 3.960 0.000 0.000 0.303 166 G C -0.943 173.926 174.900 -0.052 0.000 1.293 166 G CA -1.057 44.070 45.100 0.045 0.000 0.964 166 G HN -0.042 nan 8.290 nan 0.000 0.531 167 L N 0.305 121.426 121.223 -0.169 0.000 2.499 167 L HA 0.387 4.728 4.340 0.000 0.000 0.281 167 L C 0.341 177.125 176.870 -0.143 0.000 1.234 167 L CA 0.381 55.041 54.840 -0.300 0.000 0.839 167 L CB 0.656 42.574 42.059 -0.236 0.000 1.104 167 L HN 0.728 nan 8.230 nan 0.000 0.500 168 D N -0.477 119.847 120.400 -0.127 0.000 2.619 168 D HA 0.224 4.864 4.640 0.000 0.000 0.241 168 D C -0.539 175.729 176.300 -0.053 0.000 1.087 168 D CA -0.497 53.463 54.000 -0.067 0.000 0.851 168 D CB 1.442 42.214 40.800 -0.048 0.000 1.474 168 D HN 0.521 nan 8.370 nan 0.000 0.478 169 D N 3.412 123.788 120.400 -0.039 0.000 2.501 169 D HA 0.096 4.736 4.640 0.000 0.000 0.224 169 D C 0.683 176.968 176.300 -0.025 0.000 1.202 169 D CA -0.199 53.784 54.000 -0.029 0.000 0.829 169 D CB -0.433 40.353 40.800 -0.024 0.000 1.023 169 D HN 0.530 nan 8.370 nan 0.000 0.499 170 L N -0.280 120.923 121.223 -0.032 0.000 4.040 170 L HA -0.199 4.141 4.340 0.000 0.000 0.410 170 L C 1.019 177.873 176.870 -0.026 0.000 1.187 170 L CA 0.340 55.159 54.840 -0.034 0.000 0.956 170 L CB -2.066 39.977 42.059 -0.027 0.000 2.022 170 L HN 0.474 nan 8.230 nan 0.000 0.897 171 G N -1.241 107.543 108.800 -0.025 0.000 2.248 171 G HA2 0.204 4.164 3.960 0.000 0.000 0.252 171 G HA3 0.204 4.164 3.960 0.000 0.000 0.252 171 G C 0.924 175.816 174.900 -0.013 0.000 1.085 171 G CA 0.347 45.434 45.100 -0.021 0.000 0.845 171 G HN 1.841 nan 8.290 nan 0.000 0.494 172 G N -1.700 107.092 108.800 -0.013 0.000 2.137 172 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 172 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 172 G C 1.088 175.985 174.900 -0.005 0.000 1.002 172 G CA 0.690 45.785 45.100 -0.008 0.000 0.702 172 G HN 1.194 nan 8.290 nan 0.000 0.515 173 I N -0.345 120.222 120.570 -0.005 0.000 2.731 173 I HA 0.259 4.430 4.170 0.000 0.000 0.260 173 I C 1.487 177.603 176.117 -0.002 0.000 1.138 173 I CA 0.419 61.719 61.300 0.000 0.000 1.461 173 I CB -0.006 37.997 38.000 0.005 0.000 1.128 173 I HN 0.107 nan 8.210 nan 0.000 0.438 174 L N 1.008 122.227 121.223 -0.007 0.000 2.357 174 L HA 0.490 4.830 4.340 0.000 0.000 0.273 174 L C 0.442 177.308 176.870 -0.008 0.000 1.080 174 L CA -0.674 54.161 54.840 -0.008 0.000 0.803 174 L CB 1.062 43.113 42.059 -0.014 0.000 1.174 174 L HN 0.060 nan 8.230 nan 0.000 0.443 175 A N 2.274 125.091 122.820 -0.005 0.000 2.280 175 A HA 0.227 4.547 4.320 0.000 0.000 0.268 175 A C 0.070 177.651 177.584 -0.004 0.000 1.111 175 A CA -0.380 51.655 52.037 -0.003 0.000 0.814 175 A CB 0.270 19.270 19.000 -0.001 0.000 1.093 175 A HN 0.772 nan 8.150 nan 0.000 0.498 176 E N -0.803 119.396 120.200 -0.002 0.000 2.392 176 E HA 0.339 4.689 4.350 0.000 0.000 0.264 176 E C 1.230 177.833 176.600 0.006 0.000 1.024 176 E CA 1.023 57.423 56.400 -0.000 0.000 0.903 176 E CB 0.222 29.923 29.700 0.003 0.000 0.963 176 E HN 1.257 nan 8.360 nan 0.000 0.432 177 G N 3.065 111.870 108.800 0.009 0.000 2.180 177 G HA2 -0.382 3.579 3.960 0.000 0.000 0.263 177 G HA3 -0.382 3.579 3.960 0.000 0.000 0.263 177 G C 0.246 175.159 174.900 0.020 0.000 0.989 177 G CA 0.878 45.992 45.100 0.023 0.000 0.692 177 G HN 0.577 nan 8.290 nan 0.000 0.526 178 Q N 1.116 120.920 119.800 0.006 0.000 2.295 178 Q HA 0.410 4.750 4.340 0.000 0.000 0.259 178 Q C -1.896 174.097 176.000 -0.011 0.000 0.976 178 Q CA -1.930 53.871 55.803 -0.003 0.000 0.923 178 Q CB 1.244 29.976 28.738 -0.009 0.000 1.185 178 Q HN 0.267 nan 8.270 nan 0.000 0.410 179 P HA 0.064 nan 4.420 nan 0.000 0.271 179 P C -1.206 176.040 177.300 -0.089 0.000 1.233 179 P CA -0.270 62.800 63.100 -0.050 0.000 0.789 179 P CB 0.640 32.289 31.700 -0.085 0.000 0.951 180 L N 0.244 121.395 121.223 -0.119 0.000 2.516 180 L HA 0.355 4.695 4.340 0.000 0.000 0.267 180 L C -0.087 176.629 176.870 -0.257 0.000 0.957 180 L CA -0.495 54.244 54.840 -0.168 0.000 0.860 180 L CB 1.804 43.817 42.059 -0.076 0.000 1.265 180 L HN 0.286 nan 8.230 nan 0.000 0.403 181 S N 2.810 118.210 115.700 -0.501 0.000 2.554 181 S HA 0.295 4.765 4.470 0.000 0.000 0.290 181 S C 1.174 175.587 174.600 -0.312 0.000 1.309 181 S CA 0.550 58.374 58.200 -0.625 0.000 1.047 181 S CB 0.721 63.175 63.200 -1.244 0.000 0.828 181 S HN 0.925 nan 8.310 nan 0.000 0.509 182 A N 4.137 126.813 122.820 -0.240 0.000 2.379 182 A HA 0.233 4.553 4.320 0.000 0.000 0.236 182 A C 0.548 177.917 177.584 -0.359 0.000 1.272 182 A CA -0.004 51.923 52.037 -0.184 0.000 0.886 182 A CB -0.035 18.915 19.000 -0.083 0.000 0.962 182 A HN 0.863 nan 8.150 nan 0.000 0.504 183 H N 0.566 119.499 119.070 -0.229 0.000 2.624 183 H HA 0.217 4.773 4.556 0.000 0.000 0.233 183 H C -2.775 172.569 175.328 0.027 0.000 1.376 183 H CA -1.531 54.426 56.048 -0.153 0.000 1.137 183 H CB 0.623 30.269 29.762 -0.193 0.000 1.867 183 H HN 0.379 nan 8.280 nan 0.000 0.547 184 P HA 0.111 nan 4.420 nan 0.000 0.274 184 P C 0.044 177.295 177.300 -0.083 0.000 1.260 184 P CA -0.268 62.759 63.100 -0.122 0.000 0.793 184 P CB 1.525 32.838 31.700 -0.645 0.000 1.048 185 R N 0.476 120.865 120.500 -0.185 0.000 2.604 185 R HA 0.535 4.876 4.340 0.000 0.000 0.281 185 R C -0.554 175.565 176.300 -0.303 0.000 1.020 185 R CA -0.820 55.148 56.100 -0.221 0.000 0.899 185 R CB 1.747 31.871 30.300 -0.293 0.000 1.205 185 R HN 0.490 nan 8.270 nan 0.000 0.450 186 I N 2.253 122.687 120.570 -0.227 0.000 2.306 186 I HA 0.079 4.249 4.170 0.000 0.000 0.288 186 I C 0.118 176.183 176.117 -0.087 0.000 1.036 186 I CA -0.639 60.540 61.300 -0.201 0.000 1.221 186 I CB 1.242 39.178 38.000 -0.106 0.000 1.385 186 I HN 0.333 nan 8.210 nan 0.000 0.472 187 D N 10.203 130.560 120.400 -0.072 0.000 2.358 187 D HA 0.103 4.743 4.640 0.000 0.000 0.258 187 D C -1.391 174.937 176.300 0.047 0.000 1.223 187 D CA -1.917 52.074 54.000 -0.015 0.000 0.886 187 D CB 1.572 42.377 40.800 0.008 0.000 1.120 187 D HN 0.281 nan 8.370 nan 0.000 0.482 188 P HA 0.022 nan 4.420 nan 0.000 0.226 188 P C -0.332 177.021 177.300 0.087 0.000 1.153 188 P CA 0.376 63.534 63.100 0.097 0.000 0.777 188 P CB 0.481 32.232 31.700 0.084 0.000 0.794 189 A N -0.402 122.447 122.820 0.048 0.000 2.839 189 A HA 0.365 4.686 4.320 0.000 0.000 0.303 189 A C -0.146 177.435 177.584 -0.005 0.000 1.181 189 A CA -0.380 51.675 52.037 0.030 0.000 0.808 189 A CB 0.117 19.121 19.000 0.007 0.000 1.391 189 A HN -0.009 nan 8.150 nan 0.000 0.433 190 S N 1.471 117.190 115.700 0.031 0.000 2.498 190 S HA 0.188 4.658 4.470 0.000 0.000 0.281 190 S C 1.434 175.976 174.600 -0.097 0.000 1.265 190 S CA 0.925 59.137 58.200 0.019 0.000 1.071 190 S CB 0.698 63.987 63.200 0.150 0.000 0.894 190 S HN 0.925 nan 8.310 nan 0.000 0.491 191 T N 4.521 118.874 114.554 -0.334 0.000 2.849 191 T HA -0.080 4.270 4.350 0.000 0.000 0.270 191 T C 0.962 175.385 174.700 -0.461 0.000 1.066 191 T CA 1.643 63.455 62.100 -0.481 0.000 1.130 191 T CB -0.524 67.907 68.868 -0.729 0.000 0.864 191 T HN 0.722 nan 8.240 nan 0.000 0.481 192 F N 1.217 121.166 119.950 -0.002 0.000 2.615 192 F HA 0.261 4.788 4.527 0.000 0.000 0.297 192 F C 1.269 177.083 175.800 0.023 0.000 1.124 192 F CA 0.080 58.089 58.000 0.016 0.000 1.451 192 F CB 0.170 39.180 39.000 0.017 0.000 1.103 192 F HN 0.182 nan 8.300 nan 0.000 0.569 193 D N -0.187 120.308 120.400 0.159 0.000 2.891 193 D HA 0.215 4.855 4.640 0.000 0.000 0.312 193 D C 1.250 177.591 176.300 0.069 0.000 1.354 193 D CA 0.297 54.369 54.000 0.119 0.000 0.838 193 D CB 0.440 41.322 40.800 0.137 0.000 1.117 193 D HN 0.271 nan 8.370 nan 0.000 0.473 194 G N 1.088 109.910 108.800 0.036 0.000 2.283 194 G HA2 -0.212 3.748 3.960 0.000 0.000 0.280 194 G HA3 -0.212 3.748 3.960 0.000 0.000 0.280 194 G C 1.157 176.067 174.900 0.016 0.000 1.029 194 G CA 0.484 45.595 45.100 0.018 0.000 0.840 194 G HN 0.927 nan 8.290 nan 0.000 0.505 195 G N -1.969 106.836 108.800 0.008 0.000 2.159 195 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 195 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 195 G C 0.305 175.234 174.900 0.047 0.000 0.977 195 G CA 0.938 46.046 45.100 0.013 0.000 0.652 195 G HN 1.086 nan 8.290 nan 0.000 0.531 196 Q N 1.210 121.050 119.800 0.067 0.000 2.288 196 Q HA 0.381 4.721 4.340 0.000 0.000 0.254 196 Q C -1.884 174.198 176.000 0.137 0.000 0.932 196 Q CA -1.577 54.283 55.803 0.095 0.000 0.902 196 Q CB 1.548 30.342 28.738 0.092 0.000 1.203 196 Q HN 0.317 nan 8.270 nan 0.000 0.415 197 P HA 0.072 nan 4.420 nan 0.000 0.272 197 P C -0.681 176.827 177.300 0.348 0.000 1.240 197 P CA -0.309 62.938 63.100 0.245 0.000 0.791 197 P CB 0.670 32.559 31.700 0.314 0.000 0.978 198 C N -0.329 119.137 119.300 0.277 0.000 3.239 198 C HA 0.533 4.993 4.460 0.000 0.000 0.329 198 C C -1.204 173.702 174.990 -0.140 0.000 1.252 198 C CA -1.061 58.103 59.018 0.243 0.000 1.323 198 C CB 0.401 28.270 27.740 0.214 0.000 1.663 198 C HN 0.604 nan 8.230 nan 0.000 0.487 199 Y N 2.580 122.541 120.300 -0.565 0.000 2.454 199 Y HA 0.520 5.070 4.550 0.000 0.000 0.345 199 Y C 0.271 175.990 175.900 -0.302 0.000 0.970 199 Y CA -0.237 57.377 58.100 -0.808 0.000 1.204 199 Y CB 0.883 38.451 38.460 -1.487 0.000 1.122 199 Y HN 0.955 nan 8.280 nan 0.000 0.514 200 V N 6.447 126.239 119.914 -0.202 0.000 2.427 200 V HA 0.787 4.907 4.120 0.000 0.000 0.286 200 V C -0.576 175.539 176.094 0.034 0.000 1.034 200 V CA 0.386 62.694 62.300 0.013 0.000 0.893 200 V CB 1.333 33.225 31.823 0.115 0.000 0.982 200 V HN 0.874 nan 8.190 nan 0.000 0.452 201 T N 5.263 119.851 114.554 0.056 0.000 2.731 201 T HA 0.808 5.158 4.350 0.000 0.000 0.300 201 T C -1.242 173.442 174.700 -0.027 0.000 1.283 201 T CA -0.001 62.060 62.100 -0.064 0.000 1.005 201 T CB 1.542 70.362 68.868 -0.080 0.000 1.420 201 T HN 1.391 nan 8.240 nan 0.000 0.503 202 F N -0.486 119.286 119.950 -0.297 0.000 2.754 202 F HA 0.887 5.414 4.527 0.000 0.000 0.320 202 F C -0.866 174.847 175.800 -0.145 0.000 1.156 202 F CA -0.879 56.992 58.000 -0.214 0.000 0.950 202 F CB 1.466 40.314 39.000 -0.254 0.000 1.388 202 F HN 0.601 nan 8.300 nan 0.000 0.485 203 S N 1.641 117.323 115.700 -0.030 0.000 2.614 203 S HA 0.744 5.214 4.470 0.000 0.000 0.275 203 S C -1.734 172.875 174.600 0.014 0.000 1.161 203 S CA -0.473 57.658 58.200 -0.116 0.000 0.969 203 S CB 1.209 64.361 63.200 -0.079 0.000 1.059 203 S HN 1.149 nan 8.310 nan 0.000 0.482 204 I N 2.713 123.280 120.570 -0.004 0.000 2.934 204 I HA 0.756 4.926 4.170 0.000 0.000 0.306 204 I C -1.620 174.507 176.117 0.016 0.000 1.110 204 I CA -0.741 60.588 61.300 0.049 0.000 1.019 204 I CB 1.993 40.073 38.000 0.133 0.000 1.227 204 I HN 0.772 nan 8.210 nan 0.000 0.434 205 K N 3.650 124.059 120.400 0.015 0.000 2.652 205 K HA 0.456 4.776 4.320 0.000 0.000 0.249 205 K C -1.637 174.967 176.600 0.007 0.000 0.986 205 K CA -0.311 55.984 56.287 0.013 0.000 0.867 205 K CB 1.890 34.389 32.500 -0.001 0.000 1.201 205 K HN 0.534 nan 8.250 nan 0.000 0.450 206 S N 1.218 116.971 115.700 0.089 0.000 2.536 206 S HA 0.708 5.178 4.470 0.000 0.000 0.287 206 S C -0.629 174.151 174.600 0.300 0.000 1.101 206 S CA -0.141 58.160 58.200 0.170 0.000 0.950 206 S CB 1.813 65.087 63.200 0.123 0.000 1.056 206 S HN 0.610 nan 8.310 nan 0.000 0.481 207 S N 2.680 118.515 115.700 0.224 0.000 6.091 207 S HA 0.208 4.678 4.470 0.000 0.000 0.111 207 S C -0.221 174.401 174.600 0.035 0.000 1.151 207 S CA -0.031 58.206 58.200 0.061 0.000 1.412 207 S CB -0.720 62.486 63.200 0.011 0.000 2.012 207 S HN 0.461 nan 8.310 nan 0.000 0.574 208 L N 1.648 122.880 121.223 0.015 0.000 2.577 208 L HA 0.566 4.907 4.340 0.000 0.000 0.225 208 L C 0.999 177.857 176.870 -0.021 0.000 1.053 208 L CA 0.943 55.786 54.840 0.004 0.000 0.866 208 L CB 0.070 42.126 42.059 -0.006 0.000 1.132 208 L HN 0.462 nan 8.230 nan 0.000 0.486 209 S N -1.242 114.421 115.700 -0.062 0.000 2.667 209 S HA 0.798 5.268 4.470 0.000 0.000 0.292 209 S C -0.647 173.799 174.600 -0.257 0.000 1.126 209 S CA -0.308 57.793 58.200 -0.164 0.000 0.881 209 S CB 1.889 65.017 63.200 -0.119 0.000 1.132 209 S HN 0.077 nan 8.310 nan 0.000 0.492 210 S N 0.886 116.250 115.700 -0.560 0.000 2.595 210 S HA 0.787 5.257 4.470 0.000 0.000 0.281 210 S C -1.136 173.179 174.600 -0.475 0.000 1.117 210 S CA -0.753 57.074 58.200 -0.620 0.000 0.873 210 S CB 1.651 64.193 63.200 -1.097 0.000 1.108 210 S HN 0.967 nan 8.310 nan 0.000 0.477 211 T N 1.176 115.638 114.554 -0.154 0.000 3.355 211 T HA 0.506 4.856 4.350 0.000 0.000 0.324 211 T C -1.405 173.330 174.700 0.058 0.000 0.932 211 T CA -0.466 61.640 62.100 0.009 0.000 1.032 211 T CB 0.175 69.036 68.868 -0.012 0.000 1.027 211 T HN 0.531 nan 8.240 nan 0.000 0.456 212 L N 4.425 125.710 121.223 0.104 0.000 2.309 212 L HA 0.770 5.110 4.340 0.000 0.000 0.282 212 L C -0.255 176.605 176.870 -0.016 0.000 1.036 212 L CA -0.231 54.616 54.840 0.011 0.000 0.806 212 L CB 1.772 43.744 42.059 -0.145 0.000 1.220 212 L HN 0.740 nan 8.230 nan 0.000 0.429 213 T N 5.473 120.033 114.554 0.009 0.000 2.786 213 T HA 0.455 4.805 4.350 0.000 0.000 0.283 213 T C -0.813 173.919 174.700 0.054 0.000 0.992 213 T CA -0.327 61.783 62.100 0.017 0.000 0.954 213 T CB 1.369 70.248 68.868 0.018 0.000 0.934 213 T HN 0.360 nan 8.240 nan 0.000 0.440 214 L N 5.670 126.925 121.223 0.054 0.000 2.322 214 L HA 0.898 5.238 4.340 0.000 0.000 0.279 214 L C -1.279 175.639 176.870 0.080 0.000 1.036 214 L CA -0.507 54.403 54.840 0.117 0.000 0.807 214 L CB 0.886 43.042 42.059 0.161 0.000 1.226 214 L HN 0.664 nan 8.230 nan 0.000 0.433 215 L N 1.232 122.509 121.223 0.089 0.000 2.568 215 L HA 0.803 5.143 4.340 0.000 0.000 0.257 215 L C -1.542 175.378 176.870 0.084 0.000 1.024 215 L CA -0.627 54.253 54.840 0.067 0.000 0.854 215 L CB 2.183 44.275 42.059 0.055 0.000 1.460 215 L HN 0.659 nan 8.230 nan 0.000 0.409 216 E N 1.811 122.056 120.200 0.075 0.000 2.292 216 E HA 0.745 5.095 4.350 0.000 0.000 0.272 216 E C -1.580 175.090 176.600 0.116 0.000 0.881 216 E CA -0.812 55.645 56.400 0.094 0.000 0.754 216 E CB 2.797 32.540 29.700 0.072 0.000 1.201 216 E HN 0.587 nan 8.360 nan 0.000 0.425 217 L N 0.737 122.058 121.223 0.163 0.000 2.333 217 L HA 0.499 4.839 4.340 0.000 0.000 0.269 217 L C -0.102 176.987 176.870 0.365 0.000 1.010 217 L CA -1.289 53.685 54.840 0.223 0.000 0.818 217 L CB 0.928 43.124 42.059 0.228 0.000 1.306 217 L HN 0.528 nan 8.230 nan 0.000 0.430 218 D N 0.178 120.761 120.400 0.305 0.000 2.383 218 D HA 0.247 4.887 4.640 0.000 0.000 0.248 218 D C -2.127 174.358 176.300 0.308 0.000 1.170 218 D CA -2.125 52.054 54.000 0.299 0.000 0.977 218 D CB 0.145 41.034 40.800 0.148 0.000 1.120 218 D HN 0.186 nan 8.370 nan 0.000 0.481 219 P HA -0.139 nan 4.420 nan 0.000 0.222 219 P C 0.371 177.370 177.300 -0.503 0.000 1.142 219 P CA 1.374 64.257 63.100 -0.362 0.000 0.788 219 P CB 0.074 31.651 31.700 -0.205 0.000 0.767 220 Q N -2.392 117.274 119.800 -0.224 0.000 2.198 220 Q HA 0.389 4.729 4.340 0.000 0.000 0.209 220 Q C 1.414 177.325 176.000 -0.147 0.000 0.848 220 Q CA 0.563 56.244 55.803 -0.203 0.000 0.974 220 Q CB -0.044 28.629 28.738 -0.108 0.000 1.115 220 Q HN 0.160 nan 8.270 nan 0.000 0.494 221 G N 0.022 108.773 108.800 -0.082 0.000 2.241 221 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 221 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 221 G C 0.099 175.033 174.900 0.056 0.000 0.998 221 G CA -0.241 44.870 45.100 0.018 0.000 0.621 221 G HN 0.132 nan 8.290 nan 0.000 0.519 222 K N 0.425 120.850 120.400 0.042 0.000 2.414 222 K HA 0.347 4.667 4.320 0.000 0.000 0.272 222 K C 0.369 177.011 176.600 0.069 0.000 0.993 222 K CA -0.622 55.690 56.287 0.042 0.000 0.964 222 K CB 1.172 33.690 32.500 0.029 0.000 0.925 222 K HN 0.325 nan 8.250 nan 0.000 0.487 223 L N 3.642 124.895 121.223 0.050 0.000 2.418 223 L HA 0.030 4.370 4.340 0.000 0.000 0.274 223 L C 0.923 177.824 176.870 0.053 0.000 1.135 223 L CA 0.541 55.413 54.840 0.053 0.000 0.870 223 L CB 0.072 42.152 42.059 0.034 0.000 1.154 223 L HN 0.628 nan 8.230 nan 0.000 0.462 224 L N 4.046 125.307 121.223 0.063 0.000 2.189 224 L HA 0.264 4.605 4.340 0.000 0.000 0.199 224 L C 0.711 177.594 176.870 0.022 0.000 1.074 224 L CA 0.323 55.194 54.840 0.053 0.000 0.783 224 L CB -0.030 42.074 42.059 0.076 0.000 0.955 224 L HN 0.557 nan 8.230 nan 0.000 0.460 225 R N -0.537 119.970 120.500 0.012 0.000 2.725 225 R HA 0.519 4.859 4.340 0.000 0.000 0.277 225 R C -1.120 175.178 176.300 -0.002 0.000 0.987 225 R CA -0.506 55.583 56.100 -0.019 0.000 0.901 225 R CB 2.352 32.609 30.300 -0.073 0.000 1.207 225 R HN -0.047 nan 8.270 nan 0.000 0.463 226 Q N 2.111 121.906 119.800 -0.008 0.000 2.284 226 Q HA 0.405 4.745 4.340 0.000 0.000 0.269 226 Q C -1.719 174.279 176.000 -0.005 0.000 1.026 226 Q CA -0.725 55.080 55.803 0.003 0.000 0.831 226 Q CB 2.198 30.941 28.738 0.009 0.000 1.322 226 Q HN 0.398 nan 8.270 nan 0.000 0.419 227 K N 1.098 121.498 120.400 0.001 0.000 2.469 227 K HA 0.660 4.980 4.320 0.000 0.000 0.254 227 K C -1.379 175.221 176.600 0.000 0.000 0.939 227 K CA -0.465 55.820 56.287 -0.004 0.000 0.812 227 K CB 2.450 34.946 32.500 -0.006 0.000 1.301 227 K HN 0.593 nan 8.250 nan 0.000 0.433 228 T N -0.377 114.176 114.554 -0.003 0.000 2.923 228 T HA 0.644 4.994 4.350 0.000 0.000 0.311 228 T C -1.795 172.906 174.700 0.003 0.000 1.183 228 T CA -0.685 61.415 62.100 -0.001 0.000 1.020 228 T CB 1.629 70.501 68.868 0.007 0.000 1.165 228 T HN 0.565 nan 8.240 nan 0.000 0.482 229 E N 1.653 121.862 120.200 0.015 0.000 2.290 229 E HA 0.564 4.914 4.350 0.000 0.000 0.274 229 E C -1.330 175.357 176.600 0.144 0.000 0.889 229 E CA -0.513 55.916 56.400 0.047 0.000 0.760 229 E CB 2.091 31.788 29.700 -0.004 0.000 1.206 229 E HN 0.662 nan 8.360 nan 0.000 0.419 230 T N 4.809 119.445 114.554 0.136 0.000 2.829 230 T HA 0.668 5.018 4.350 0.000 0.000 0.282 230 T C -0.952 173.889 174.700 0.235 0.000 0.990 230 T CA -0.397 61.784 62.100 0.136 0.000 1.028 230 T CB 0.061 68.955 68.868 0.044 0.000 0.951 230 T HN 0.411 nan 8.240 nan 0.000 0.460 231 F N 1.842 121.778 119.950 -0.022 0.000 2.641 231 F HA 0.735 5.262 4.527 0.000 0.000 0.308 231 F C -3.144 172.658 175.800 0.003 0.000 1.105 231 F CA -2.850 55.141 58.000 -0.016 0.000 0.964 231 F CB 1.100 40.081 39.000 -0.032 0.000 1.294 231 F HN 0.258 nan 8.300 nan 0.000 0.442 232 P HA 0.528 nan 4.420 nan 0.000 0.276 232 P C 0.209 177.481 177.300 -0.046 0.000 1.244 232 P CA 0.569 63.634 63.100 -0.058 0.000 0.801 232 P CB 1.441 33.158 31.700 0.029 0.000 1.006 233 G N 0.701 109.482 108.800 -0.032 0.000 2.728 233 G HA2 -0.145 3.815 3.960 0.000 0.000 0.294 233 G HA3 -0.145 3.815 3.960 0.000 0.000 0.294 233 G C -1.415 173.534 174.900 0.082 0.000 1.342 233 G CA -0.690 44.445 45.100 0.059 0.000 0.866 233 G HN 0.529 nan 8.290 nan 0.000 0.534 234 F N 1.229 121.185 119.950 0.009 0.000 2.397 234 F HA 0.780 5.307 4.527 0.000 0.000 0.331 234 F C 0.571 176.446 175.800 0.124 0.000 1.090 234 F CA -0.104 57.916 58.000 0.033 0.000 1.065 234 F CB 1.786 40.815 39.000 0.049 0.000 1.184 234 F HN 1.553 nan 8.300 nan 0.000 0.499 235 A N 5.604 127.994 122.820 -0.716 0.000 2.500 235 A HA 0.498 4.818 4.320 0.000 0.000 0.288 235 A C -2.232 174.992 177.584 -0.600 0.000 1.045 235 A CA -0.472 51.305 52.037 -0.434 0.000 0.830 235 A CB 0.047 19.086 19.000 0.066 0.000 1.337 235 A HN 0.708 nan 8.150 nan 0.000 0.400 236 F N 4.322 123.912 119.950 -0.600 0.000 2.402 236 F HA 0.806 5.333 4.527 0.000 0.000 0.355 236 F C -1.015 174.782 175.800 -0.006 0.000 1.123 236 F CA -1.391 56.450 58.000 -0.266 0.000 1.021 236 F CB 0.857 39.800 39.000 -0.094 0.000 1.160 236 F HN 0.385 nan 8.300 nan 0.000 0.451 237 I N 7.200 127.572 120.570 -0.330 0.000 2.495 237 I HA 0.149 4.319 4.170 0.000 0.000 0.277 237 I C 0.263 176.272 176.117 -0.179 0.000 1.045 237 I CA -0.577 60.546 61.300 -0.295 0.000 1.135 237 I CB 1.281 39.241 38.000 -0.068 0.000 1.241 237 I HN 0.773 nan 8.210 nan 0.000 0.469 238 H N 3.756 122.497 119.070 -0.549 0.000 2.395 238 H HA 0.075 4.631 4.556 0.000 0.000 0.299 238 H C 0.219 175.517 175.328 -0.050 0.000 1.070 238 H CA 1.507 57.406 56.048 -0.249 0.000 1.356 238 H CB 0.487 30.090 29.762 -0.266 0.000 1.401 238 H HN 0.577 nan 8.280 nan 0.000 0.524 239 D N -1.645 118.634 120.400 -0.202 0.000 2.531 239 D HA 0.263 4.903 4.640 0.000 0.000 0.244 239 D C -1.122 175.279 176.300 0.169 0.000 1.090 239 D CA -0.534 53.346 54.000 -0.202 0.000 0.989 239 D CB 1.547 41.974 40.800 -0.623 0.000 1.433 239 D HN 0.144 nan 8.370 nan 0.000 0.492 240 F N -0.283 119.662 119.950 -0.008 0.000 2.745 240 F HA 0.861 5.389 4.527 0.000 0.000 0.316 240 F C -1.962 173.752 175.800 -0.143 0.000 1.155 240 F CA -1.075 56.817 58.000 -0.179 0.000 0.937 240 F CB 0.777 39.333 39.000 -0.739 0.000 1.361 240 F HN 0.391 nan 8.300 nan 0.000 0.472 241 A N 1.492 123.810 122.820 -0.835 0.000 2.479 241 A HA 0.920 5.240 4.320 0.000 0.000 0.296 241 A C -1.119 175.922 177.584 -0.905 0.000 1.121 241 A CA -0.464 51.079 52.037 -0.823 0.000 0.743 241 A CB 1.556 20.188 19.000 -0.614 0.000 1.323 241 A HN 1.430 nan 8.150 nan 0.000 0.415 242 I N -2.467 117.733 120.570 -0.617 0.000 3.042 242 I HA 0.932 5.102 4.170 0.000 0.000 0.310 242 I C -0.633 175.360 176.117 -0.207 0.000 1.117 242 I CA -0.551 60.510 61.300 -0.398 0.000 1.003 242 I CB 2.325 40.113 38.000 -0.353 0.000 1.228 242 I HN 0.504 nan 8.210 nan 0.000 0.443 243 T N 2.082 116.582 114.554 -0.089 0.000 2.843 243 T HA 0.421 4.771 4.350 0.000 0.000 0.302 243 T C -2.364 172.319 174.700 -0.029 0.000 1.232 243 T CA -0.922 61.173 62.100 -0.010 0.000 1.009 243 T CB 2.131 71.054 68.868 0.092 0.000 1.254 243 T HN 0.463 nan 8.240 nan 0.000 0.504 244 P HA -0.121 nan 4.420 nan 0.000 0.218 244 P C 0.845 177.895 177.300 -0.416 0.000 1.146 244 P CA 1.518 64.424 63.100 -0.324 0.000 0.820 244 P CB 0.116 31.522 31.700 -0.490 0.000 0.778 245 H N -5.390 113.705 119.070 0.041 0.000 3.255 245 H HA 0.239 4.795 4.556 0.000 0.000 0.256 245 H C 0.248 175.485 175.328 -0.152 0.000 1.049 245 H CA 0.049 56.107 56.048 0.017 0.000 1.202 245 H CB 0.403 30.012 29.762 -0.254 0.000 1.497 245 H HN 0.205 nan 8.280 nan 0.000 0.503 246 Y N 0.531 120.917 120.300 0.144 0.000 2.562 246 Y HA 0.601 5.151 4.550 0.000 0.000 0.343 246 Y C -0.145 175.720 175.900 -0.058 0.000 1.025 246 Y CA -1.247 56.877 58.100 0.040 0.000 1.082 246 Y CB 1.984 40.441 38.460 -0.005 0.000 1.264 246 Y HN -0.018 nan 8.280 nan 0.000 0.478 247 A N 2.907 125.797 122.820 0.116 0.000 2.343 247 A HA 0.814 5.135 4.320 0.000 0.000 0.316 247 A C -1.324 176.127 177.584 -0.222 0.000 1.104 247 A CA -0.591 51.388 52.037 -0.096 0.000 0.768 247 A CB 0.404 19.455 19.000 0.085 0.000 1.213 247 A HN 0.699 nan 8.150 nan 0.000 0.456 248 I N 2.183 122.446 120.570 -0.512 0.000 2.410 248 I HA 0.422 4.592 4.170 0.000 0.000 0.286 248 I C -1.416 174.330 176.117 -0.619 0.000 1.009 248 I CA -0.131 60.890 61.300 -0.465 0.000 1.111 248 I CB 1.393 39.123 38.000 -0.450 0.000 1.262 248 I HN 0.529 nan 8.210 nan 0.000 0.443 249 F N 6.494 126.332 119.950 -0.187 0.000 2.449 249 F HA 0.498 5.025 4.527 0.000 0.000 0.342 249 F C -0.195 175.485 175.800 -0.200 0.000 1.127 249 F CA -0.611 57.271 58.000 -0.197 0.000 0.975 249 F CB 1.535 40.367 39.000 -0.280 0.000 1.146 249 F HN 0.278 nan 8.300 nan 0.000 0.444 250 L N 5.076 126.297 121.223 -0.004 0.000 2.265 250 L HA 0.411 4.751 4.340 0.000 0.000 0.289 250 L C -0.517 176.312 176.870 -0.068 0.000 1.033 250 L CA -0.517 54.274 54.840 -0.083 0.000 0.814 250 L CB 0.991 42.985 42.059 -0.108 0.000 1.203 250 L HN 0.716 nan 8.230 nan 0.000 0.423 251 Q N 3.596 123.355 119.800 -0.067 0.000 2.431 251 Q HA 0.313 4.654 4.340 0.000 0.000 0.249 251 Q C -0.909 175.100 176.000 0.015 0.000 1.025 251 Q CA -0.647 55.132 55.803 -0.040 0.000 0.835 251 Q CB 0.695 29.409 28.738 -0.041 0.000 1.207 251 Q HN 0.588 nan 8.270 nan 0.000 0.490 252 N N 2.464 121.196 118.700 0.054 0.000 2.441 252 N HA -0.031 4.709 4.740 0.000 0.000 0.251 252 N C -0.599 175.079 175.510 0.280 0.000 1.242 252 N CA -0.047 53.139 53.050 0.226 0.000 0.898 252 N CB 0.396 39.097 38.487 0.355 0.000 1.100 252 N HN 0.602 nan 8.380 nan 0.000 0.443 253 N N 0.746 119.594 118.700 0.247 0.000 2.429 253 N HA 0.149 4.889 4.740 0.000 0.000 0.271 253 N C -1.313 174.255 175.510 0.096 0.000 1.272 253 N CA 0.024 53.152 53.050 0.131 0.000 0.921 253 N CB 0.293 38.807 38.487 0.046 0.000 1.128 253 N HN 0.182 nan 8.380 nan 0.000 0.481 254 V N 2.681 122.678 119.914 0.139 0.000 3.007 254 V HA 0.730 4.850 4.120 0.000 0.000 0.311 254 V C -0.570 175.643 176.094 0.197 0.000 1.120 254 V CA -0.343 62.024 62.300 0.112 0.000 0.980 254 V CB 2.227 34.238 31.823 0.315 0.000 1.033 254 V HN 0.794 nan 8.190 nan 0.000 0.429 255 T N 3.330 117.974 114.554 0.150 0.000 2.896 255 T HA 0.777 5.127 4.350 0.000 0.000 0.297 255 T C -1.193 173.577 174.700 0.116 0.000 1.108 255 T CA -0.687 61.550 62.100 0.229 0.000 1.004 255 T CB 1.729 70.784 68.868 0.312 0.000 1.159 255 T HN 1.039 nan 8.240 nan 0.000 0.499 256 L N 1.184 122.409 121.223 0.004 0.000 2.409 256 L HA 0.725 5.066 4.340 0.000 0.000 0.272 256 L C -1.188 175.625 176.870 -0.095 0.000 0.980 256 L CA -0.497 54.229 54.840 -0.191 0.000 0.826 256 L CB 1.864 43.565 42.059 -0.597 0.000 1.268 256 L HN 0.913 nan 8.230 nan 0.000 0.407 257 N N 2.758 121.418 118.700 -0.067 0.000 2.569 257 N HA 0.559 5.299 4.740 0.000 0.000 0.254 257 N C 0.327 175.829 175.510 -0.012 0.000 1.004 257 N CA -0.073 52.966 53.050 -0.018 0.000 0.904 257 N CB 1.403 39.901 38.487 0.018 0.000 1.165 257 N HN 0.838 nan 8.380 nan 0.000 0.513 258 G N 2.433 111.231 108.800 -0.003 0.000 3.434 258 G HA2 0.085 4.045 3.960 0.000 0.000 0.258 258 G HA3 0.085 4.045 3.960 0.000 0.000 0.258 258 G C 1.086 176.049 174.900 0.106 0.000 1.128 258 G CA -0.107 45.028 45.100 0.057 0.000 0.792 258 G HN 0.523 nan 8.290 nan 0.000 0.539 259 L N 0.304 121.591 121.223 0.107 0.000 2.093 259 L HA 0.010 4.350 4.340 0.000 0.000 0.208 259 L C -0.266 176.751 176.870 0.244 0.000 1.085 259 L CA 0.928 55.874 54.840 0.177 0.000 0.755 259 L CB -0.570 41.641 42.059 0.252 0.000 0.904 259 L HN 0.081 nan 8.230 nan 0.000 0.435 260 P HA -0.175 nan 4.420 nan 0.000 0.229 260 P C 0.962 178.362 177.300 0.166 0.000 1.160 260 P CA 1.051 64.253 63.100 0.170 0.000 0.777 260 P CB 0.032 31.796 31.700 0.107 0.000 0.814 261 Y N 0.338 120.655 120.300 0.028 0.000 2.262 261 Y HA 0.009 4.559 4.550 0.000 0.000 0.295 261 Y C 1.952 177.842 175.900 -0.016 0.000 1.121 261 Y CA 0.659 58.758 58.100 -0.001 0.000 1.144 261 Y CB -1.074 37.362 38.460 -0.039 0.000 1.043 261 Y HN -0.250 nan 8.280 nan 0.000 0.528 262 L N 0.017 121.061 121.223 -0.299 0.000 2.042 262 L HA -0.179 4.161 4.340 0.000 0.000 0.210 262 L C 1.448 178.029 176.870 -0.481 0.000 1.076 262 L CA 1.947 56.507 54.840 -0.466 0.000 0.749 262 L CB -1.180 40.626 42.059 -0.422 0.000 0.893 262 L HN 0.241 nan 8.230 nan 0.000 0.432 263 F N 0.147 120.043 119.950 -0.091 0.000 2.731 263 F HA 0.320 4.848 4.527 0.000 0.000 0.304 263 F C 1.747 177.475 175.800 -0.121 0.000 1.133 263 F CA 0.409 58.319 58.000 -0.151 0.000 1.380 263 F CB -0.455 38.495 39.000 -0.084 0.000 1.079 263 F HN 0.248 nan 8.300 nan 0.000 0.550 264 G N 0.717 109.503 108.800 -0.024 0.000 2.176 264 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 264 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 264 G C 0.722 175.687 174.900 0.108 0.000 1.024 264 G CA 0.536 45.645 45.100 0.015 0.000 0.755 264 G HN 0.482 nan 8.290 nan 0.000 0.507 265 L N -1.946 119.347 121.223 0.116 0.000 2.515 265 L HA 0.456 4.796 4.340 0.000 0.000 0.223 265 L C 1.570 178.502 176.870 0.102 0.000 1.079 265 L CA 0.310 55.214 54.840 0.105 0.000 0.857 265 L CB 0.233 42.333 42.059 0.067 0.000 1.050 265 L HN 0.161 nan 8.230 nan 0.000 0.476 266 R N -0.581 119.997 120.500 0.130 0.000 2.774 266 R HA 0.521 4.862 4.340 0.000 0.000 0.272 266 R C -0.366 176.046 176.300 0.186 0.000 1.000 266 R CA -0.637 55.538 56.100 0.126 0.000 0.906 266 R CB 1.816 32.172 30.300 0.092 0.000 1.227 266 R HN -0.009 nan 8.270 nan 0.000 0.468 267 G N 0.103 108.970 108.800 0.111 0.000 2.527 267 G HA2 0.311 4.271 3.960 0.000 0.000 0.248 267 G HA3 0.311 4.271 3.960 0.000 0.000 0.248 267 G C 0.918 175.745 174.900 -0.122 0.000 1.231 267 G CA 0.203 45.335 45.100 0.053 0.000 0.838 267 G HN 0.701 nan 8.290 nan 0.000 0.570 268 A N 1.645 124.181 122.820 -0.474 0.000 1.892 268 A HA -0.039 4.281 4.320 0.000 0.000 0.218 268 A C 2.580 179.874 177.584 -0.484 0.000 1.188 268 A CA 2.383 53.920 52.037 -0.833 0.000 0.631 268 A CB -1.012 17.295 19.000 -1.156 0.000 0.822 268 A HN 1.233 nan 8.150 nan 0.000 0.447 269 G N -1.144 107.357 108.800 -0.497 0.000 2.708 269 G HA2 -0.042 3.919 3.960 0.000 0.000 0.210 269 G HA3 -0.042 3.919 3.960 0.000 0.000 0.210 269 G C 1.098 175.847 174.900 -0.252 0.000 1.141 269 G CA 0.729 45.543 45.100 -0.477 0.000 0.788 269 G HN 0.697 nan 8.290 nan 0.000 0.531 270 E N -0.974 119.119 120.200 -0.177 0.000 2.479 270 E HA 0.082 4.432 4.350 0.000 0.000 0.193 270 E C 1.065 177.628 176.600 -0.062 0.000 1.049 270 E CA -0.280 56.078 56.400 -0.070 0.000 0.870 270 E CB 0.256 29.948 29.700 -0.014 0.000 0.944 270 E HN 0.387 nan 8.360 nan 0.000 0.492 271 C N 0.661 119.894 119.300 -0.112 0.000 3.038 271 C HA 0.189 4.649 4.460 0.000 0.000 0.279 271 C C 0.807 175.723 174.990 -0.124 0.000 1.276 271 C CA -0.608 58.354 59.018 -0.094 0.000 1.697 271 C CB -0.363 27.320 27.740 -0.094 0.000 2.032 271 C HN 0.161 nan 8.230 nan 0.000 0.636 272 V N 1.645 121.485 119.914 -0.124 0.000 2.394 272 V HA 0.453 4.574 4.120 0.000 0.000 0.282 272 V C -0.623 175.469 176.094 -0.002 0.000 1.031 272 V CA -0.006 62.258 62.300 -0.060 0.000 0.881 272 V CB 1.334 33.174 31.823 0.028 0.000 0.982 272 V HN 0.477 nan 8.190 nan 0.000 0.451 273 Q N 4.797 124.604 119.800 0.011 0.000 2.293 273 Q HA 0.440 4.780 4.340 0.000 0.000 0.261 273 Q C -1.414 174.490 176.000 -0.159 0.000 0.960 273 Q CA -0.757 55.040 55.803 -0.011 0.000 0.882 273 Q CB 1.860 30.638 28.738 0.066 0.000 1.275 273 Q HN 0.884 nan 8.270 nan 0.000 0.445 274 F N 3.587 123.378 119.950 -0.265 0.000 2.399 274 F HA 0.396 4.923 4.527 0.000 0.000 0.328 274 F C -0.882 174.766 175.800 -0.254 0.000 1.084 274 F CA -0.428 57.393 58.000 -0.299 0.000 1.053 274 F CB 1.010 39.911 39.000 -0.165 0.000 1.209 274 F HN 0.559 nan 8.300 nan 0.000 0.502 275 H N 5.266 123.706 119.070 -1.049 0.000 2.917 275 H HA 0.242 4.798 4.556 0.000 0.000 0.279 275 H C -2.255 172.352 175.328 -1.201 0.000 1.211 275 H CA -2.216 53.335 56.048 -0.827 0.000 1.534 275 H CB 0.961 30.521 29.762 -0.337 0.000 1.581 275 H HN 0.416 nan 8.280 nan 0.000 0.510 276 P HA -0.065 nan 4.420 nan 0.000 0.231 276 P C 0.600 177.839 177.300 -0.101 0.000 1.168 276 P CA 0.630 63.542 63.100 -0.313 0.000 0.779 276 P CB 0.340 32.178 31.700 0.228 0.000 0.844 277 D N -0.812 119.522 120.400 -0.109 0.000 2.310 277 D HA -0.103 4.537 4.640 0.000 0.000 0.212 277 D C 0.612 176.880 176.300 -0.054 0.000 0.965 277 D CA 0.944 54.913 54.000 -0.053 0.000 0.879 277 D CB -0.327 40.441 40.800 -0.055 0.000 0.921 277 D HN 0.171 nan 8.370 nan 0.000 0.510 278 K N 0.202 120.556 120.400 -0.075 0.000 2.221 278 K HA 0.412 4.733 4.320 0.000 0.000 0.243 278 K C -2.633 173.955 176.600 -0.020 0.000 0.968 278 K CA -2.521 53.743 56.287 -0.039 0.000 0.846 278 K CB 1.837 34.327 32.500 -0.018 0.000 1.141 278 K HN -0.102 nan 8.250 nan 0.000 0.434 279 P HA 0.130 nan 4.420 nan 0.000 0.279 279 P C -1.202 176.112 177.300 0.023 0.000 1.239 279 P CA -0.372 62.734 63.100 0.011 0.000 0.789 279 P CB 1.293 32.993 31.700 0.001 0.000 0.933 280 A N 2.946 125.782 122.820 0.028 0.000 2.287 280 A HA 0.403 4.723 4.320 0.000 0.000 0.273 280 A C -0.019 177.547 177.584 -0.030 0.000 1.091 280 A CA -0.117 51.932 52.037 0.020 0.000 0.817 280 A CB 0.014 19.018 19.000 0.006 0.000 1.069 280 A HN 0.506 nan 8.150 nan 0.000 0.492 281 Q N 0.257 120.028 119.800 -0.049 0.000 2.325 281 Q HA 0.560 4.900 4.340 0.000 0.000 0.270 281 Q C -1.185 174.747 176.000 -0.113 0.000 1.020 281 Q CA 0.036 55.794 55.803 -0.075 0.000 0.785 281 Q CB 1.267 29.967 28.738 -0.063 0.000 1.259 281 Q HN 0.607 nan 8.270 nan 0.000 0.452 282 I N 5.045 125.530 120.570 -0.142 0.000 2.352 282 I HA 0.283 4.454 4.170 0.000 0.000 0.290 282 I C -0.184 175.847 176.117 -0.143 0.000 1.036 282 I CA -0.439 60.754 61.300 -0.179 0.000 1.336 282 I CB 0.484 38.346 38.000 -0.231 0.000 1.407 282 I HN 0.457 nan 8.210 nan 0.000 0.497 283 I N 7.430 127.933 120.570 -0.111 0.000 2.339 283 I HA 0.369 4.540 4.170 0.000 0.000 0.290 283 I C -0.425 175.661 176.117 -0.051 0.000 0.994 283 I CA -0.587 60.668 61.300 -0.076 0.000 1.191 283 I CB 1.172 39.128 38.000 -0.073 0.000 1.343 283 I HN 0.421 nan 8.210 nan 0.000 0.458 284 L N 6.690 127.864 121.223 -0.081 0.000 2.262 284 L HA 0.457 4.797 4.340 0.000 0.000 0.288 284 L C -0.281 176.651 176.870 0.104 0.000 1.035 284 L CA -0.716 54.068 54.840 -0.094 0.000 0.820 284 L CB 1.520 43.374 42.059 -0.342 0.000 1.204 284 L HN 0.332 nan 8.230 nan 0.000 0.424 285 V N 5.052 125.091 119.914 0.207 0.000 2.347 285 V HA 0.304 4.424 4.120 0.000 0.000 0.280 285 V C -2.034 174.219 176.094 0.265 0.000 1.021 285 V CA -1.799 60.632 62.300 0.219 0.000 0.847 285 V CB 1.448 33.416 31.823 0.242 0.000 0.990 285 V HN 0.543 nan 8.190 nan 0.000 0.444 286 P HA 0.213 nan 4.420 nan 0.000 0.269 286 P C 0.633 177.905 177.300 -0.046 0.000 1.263 286 P CA -0.079 63.012 63.100 -0.015 0.000 0.813 286 P CB 0.530 32.207 31.700 -0.037 0.000 0.868 287 R N 2.779 123.240 120.500 -0.066 0.000 2.244 287 R HA -0.175 4.165 4.340 0.000 0.000 0.252 287 R C 1.150 177.222 176.300 -0.381 0.000 1.177 287 R CA 1.892 57.890 56.100 -0.169 0.000 1.004 287 R CB -0.171 30.035 30.300 -0.157 0.000 0.873 287 R HN 0.569 nan 8.270 nan 0.000 0.469 288 D N -1.902 118.292 120.400 -0.344 0.000 2.650 288 D HA 0.163 4.803 4.640 0.000 0.000 0.265 288 D C -0.058 176.156 176.300 -0.143 0.000 1.339 288 D CA 0.343 54.133 54.000 -0.349 0.000 0.816 288 D CB 0.397 40.947 40.800 -0.417 0.000 1.091 288 D HN 0.155 nan 8.370 nan 0.000 0.483 289 G N -1.071 107.671 108.800 -0.095 0.000 2.770 289 G HA2 0.482 4.443 3.960 0.000 0.000 0.686 289 G HA3 0.482 4.443 3.960 0.000 0.000 0.686 289 G C -0.061 174.821 174.900 -0.029 0.000 1.180 289 G CA -0.208 44.863 45.100 -0.049 0.000 0.767 289 G HN 1.129 nan 8.290 nan 0.000 0.646 290 G N 0.468 109.260 108.800 -0.013 0.000 2.368 290 G HA2 0.655 4.615 3.960 0.000 0.000 0.302 290 G HA3 0.655 4.615 3.960 0.000 0.000 0.302 290 G C -0.645 174.261 174.900 0.011 0.000 1.329 290 G CA 0.292 45.393 45.100 0.002 0.000 0.935 290 G HN 1.702 nan 8.290 nan 0.000 0.590 291 E N -0.399 119.812 120.200 0.018 0.000 2.248 291 E HA 0.664 5.014 4.350 0.000 0.000 0.272 291 E C 0.593 177.210 176.600 0.028 0.000 1.008 291 E CA -1.016 55.392 56.400 0.013 0.000 0.856 291 E CB 2.518 32.221 29.700 0.005 0.000 1.120 291 E HN 0.872 nan 8.360 nan 0.000 0.397 292 I N -0.032 120.544 120.570 0.009 0.000 2.472 292 I HA 0.287 4.457 4.170 0.000 0.000 0.290 292 I C -0.715 175.396 176.117 -0.009 0.000 1.016 292 I CA -0.836 60.472 61.300 0.015 0.000 1.348 292 I CB 0.965 38.958 38.000 -0.012 0.000 1.417 292 I HN 0.340 nan 8.210 nan 0.000 0.521 293 K N 7.450 127.842 120.400 -0.014 0.000 2.183 293 K HA 0.426 4.746 4.320 0.000 0.000 0.274 293 K C -0.785 175.769 176.600 -0.075 0.000 1.009 293 K CA -0.488 55.771 56.287 -0.047 0.000 0.888 293 K CB 1.383 33.844 32.500 -0.064 0.000 1.078 293 K HN 0.669 nan 8.250 nan 0.000 0.459 294 R N 3.538 123.994 120.500 -0.073 0.000 2.288 294 R HA 0.462 4.803 4.340 0.000 0.000 0.326 294 R C -0.182 176.073 176.300 -0.076 0.000 0.959 294 R CA -0.522 55.528 56.100 -0.083 0.000 0.834 294 R CB 0.628 30.879 30.300 -0.080 0.000 1.157 294 R HN 0.469 nan 8.270 nan 0.000 0.470 295 I N 5.038 125.554 120.570 -0.089 0.000 2.418 295 I HA 0.318 4.489 4.170 0.000 0.000 0.287 295 I C -2.093 173.978 176.117 -0.076 0.000 1.008 295 I CA -2.530 58.723 61.300 -0.079 0.000 1.104 295 I CB 2.311 40.255 38.000 -0.092 0.000 1.264 295 I HN 0.271 nan 8.210 nan 0.000 0.438 296 P HA 0.313 nan 4.420 nan 0.000 0.274 296 P C -1.038 176.240 177.300 -0.037 0.000 1.237 296 P CA -0.178 62.897 63.100 -0.042 0.000 0.793 296 P CB 1.288 32.973 31.700 -0.025 0.000 0.977 297 V N -0.697 119.199 119.914 -0.029 0.000 3.147 297 V HA 0.369 4.489 4.120 0.000 0.000 0.299 297 V C -0.859 175.241 176.094 0.010 0.000 1.302 297 V CA -0.790 61.508 62.300 -0.003 0.000 1.015 297 V CB 2.021 33.831 31.823 -0.022 0.000 1.086 297 V HN 0.356 nan 8.190 nan 0.000 0.437 298 Q N 1.468 121.283 119.800 0.024 0.000 2.368 298 Q HA 0.813 5.154 4.340 0.000 0.000 0.263 298 Q C -0.008 175.996 176.000 0.007 0.000 1.009 298 Q CA 0.210 56.026 55.803 0.021 0.000 0.818 298 Q CB 1.489 30.233 28.738 0.009 0.000 1.239 298 Q HN 1.111 nan 8.270 nan 0.000 0.464 299 A N 2.294 125.127 122.820 0.023 0.000 2.653 299 A HA 0.618 4.939 4.320 0.000 0.000 0.248 299 A C 0.742 178.283 177.584 -0.072 0.000 1.211 299 A CA 0.539 52.541 52.037 -0.058 0.000 0.991 299 A CB 0.124 19.250 19.000 0.209 0.000 1.252 299 A HN 1.013 nan 8.150 nan 0.000 0.593 300 G N -0.282 108.582 108.800 0.107 0.000 2.568 300 G HA2 -0.053 3.907 3.960 0.000 0.000 0.222 300 G HA3 -0.053 3.907 3.960 0.000 0.000 0.222 300 G C -0.396 174.709 174.900 0.341 0.000 1.321 300 G CA -0.128 45.129 45.100 0.261 0.000 0.893 300 G HN 1.112 nan 8.290 nan 0.000 0.569 301 F N 1.428 121.401 119.950 0.039 0.000 2.375 301 F HA 0.570 5.097 4.527 0.000 0.000 0.362 301 F C 0.790 176.637 175.800 0.079 0.000 1.129 301 F CA -0.821 57.087 58.000 -0.154 0.000 1.154 301 F CB 1.005 39.654 39.000 -0.586 0.000 1.205 301 F HN 0.352 nan 8.300 nan 0.000 0.513 302 V N 8.998 128.685 119.914 -0.378 0.000 2.372 302 V HA -0.001 4.119 4.120 0.000 0.000 0.261 302 V C 0.898 176.788 176.094 -0.340 0.000 1.055 302 V CA 0.399 62.581 62.300 -0.197 0.000 0.930 302 V CB -0.012 31.738 31.823 -0.122 0.000 1.031 302 V HN 0.929 nan 8.190 nan 0.000 0.479 303 F N 3.578 123.344 119.950 -0.307 0.000 2.208 303 F HA 0.248 4.776 4.527 0.000 0.000 0.282 303 F C 1.112 176.643 175.800 -0.448 0.000 1.071 303 F CA 0.207 57.997 58.000 -0.350 0.000 1.228 303 F CB 0.500 39.475 39.000 -0.042 0.000 1.088 303 F HN 0.434 nan 8.300 nan 0.000 0.512 304 H N -0.517 118.414 119.070 -0.232 0.000 2.529 304 H HA 0.290 4.846 4.556 0.000 0.000 0.348 304 H C -1.069 174.089 175.328 -0.284 0.000 1.079 304 H CA -1.034 54.769 56.048 -0.408 0.000 1.198 304 H CB 0.915 30.570 29.762 -0.179 0.000 1.521 304 H HN 0.052 nan 8.280 nan 0.000 0.514 305 H N 1.620 120.701 119.070 0.019 0.000 2.502 305 H HA 0.210 4.766 4.556 0.000 0.000 0.327 305 H C 0.450 175.784 175.328 0.011 0.000 1.099 305 H CA -0.046 55.997 56.048 -0.009 0.000 1.323 305 H CB 1.809 31.501 29.762 -0.117 0.000 1.450 305 H HN 0.867 nan 8.280 nan 0.000 0.502 306 A N 3.067 125.988 122.820 0.169 0.000 1.878 306 A HA -0.048 4.272 4.320 0.000 0.000 0.213 306 A C 0.846 178.423 177.584 -0.012 0.000 1.192 306 A CA 1.306 53.407 52.037 0.107 0.000 0.619 306 A CB 0.094 19.194 19.000 0.165 0.000 0.837 306 A HN 0.695 nan 8.150 nan 0.000 0.446 307 N N -4.083 114.593 118.700 -0.040 0.000 3.501 307 N HA 0.528 5.269 4.740 0.000 0.000 0.235 307 N C -1.756 173.696 175.510 -0.096 0.000 1.442 307 N CA 0.383 53.327 53.050 -0.177 0.000 0.872 307 N CB 0.750 38.905 38.487 -0.553 0.000 1.414 307 N HN 0.653 nan 8.380 nan 0.000 0.485 308 A N 0.317 123.073 122.820 -0.107 0.000 2.574 308 A HA 0.803 5.123 4.320 0.000 0.000 0.297 308 A C -1.761 175.834 177.584 0.018 0.000 1.062 308 A CA -0.523 51.434 52.037 -0.132 0.000 0.686 308 A CB 0.609 19.468 19.000 -0.234 0.000 1.285 308 A HN 0.862 nan 8.150 nan 0.000 0.403 309 F N -0.570 119.371 119.950 -0.016 0.000 2.686 309 F HA 0.768 5.295 4.527 0.000 0.000 0.311 309 F C -0.657 175.156 175.800 0.022 0.000 1.128 309 F CA -0.851 57.152 58.000 0.004 0.000 0.946 309 F CB 1.307 40.332 39.000 0.042 0.000 1.336 309 F HN 0.697 nan 8.300 nan 0.000 0.457 310 E N 0.656 121.023 120.200 0.277 0.000 2.183 310 E HA 0.560 4.911 4.350 0.000 0.000 0.271 310 E C -1.632 175.134 176.600 0.277 0.000 0.919 310 E CA -0.730 55.785 56.400 0.193 0.000 0.781 310 E CB 2.746 32.566 29.700 0.200 0.000 1.140 310 E HN 0.800 nan 8.360 nan 0.000 0.402 311 E N 3.105 123.423 120.200 0.198 0.000 2.294 311 E HA 0.151 4.501 4.350 0.000 0.000 0.272 311 E C -1.007 175.655 176.600 0.102 0.000 0.896 311 E CA -0.616 55.897 56.400 0.188 0.000 0.802 311 E CB 0.547 30.429 29.700 0.303 0.000 1.267 311 E HN 0.579 nan 8.360 nan 0.000 0.406 312 N N 3.412 122.157 118.700 0.076 0.000 2.727 312 N HA -0.226 4.514 4.740 0.000 0.000 0.249 312 N C 0.519 176.051 175.510 0.037 0.000 1.048 312 N CA 1.676 54.754 53.050 0.047 0.000 0.714 312 N CB -1.250 37.259 38.487 0.037 0.000 0.959 312 N HN 1.030 nan 8.380 nan 0.000 0.544 313 G N -2.044 106.783 108.800 0.044 0.000 2.159 313 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 313 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 313 G C 0.052 174.962 174.900 0.017 0.000 0.977 313 G CA 0.876 45.995 45.100 0.032 0.000 0.652 313 G HN 0.492 nan 8.290 nan 0.000 0.531 314 K N -0.294 120.116 120.400 0.017 0.000 2.318 314 K HA 0.797 5.117 4.320 0.000 0.000 0.249 314 K C -0.043 176.530 176.600 -0.045 0.000 0.942 314 K CA -0.647 55.627 56.287 -0.022 0.000 0.808 314 K CB 1.629 34.117 32.500 -0.020 0.000 1.189 314 K HN 0.159 nan 8.250 nan 0.000 0.428 315 I N 4.019 124.521 120.570 -0.113 0.000 2.339 315 I HA 0.367 4.537 4.170 0.000 0.000 0.290 315 I C -0.385 175.579 176.117 -0.255 0.000 0.994 315 I CA -0.980 60.213 61.300 -0.178 0.000 1.191 315 I CB 1.109 38.968 38.000 -0.234 0.000 1.343 315 I HN 0.554 nan 8.210 nan 0.000 0.458 316 I N 7.573 127.869 120.570 -0.456 0.000 2.377 316 I HA 0.597 4.767 4.170 0.000 0.000 0.293 316 I C -1.517 174.349 176.117 -0.419 0.000 0.987 316 I CA -0.410 60.588 61.300 -0.504 0.000 1.185 316 I CB 1.601 39.172 38.000 -0.715 0.000 1.341 316 I HN 0.509 nan 8.210 nan 0.000 0.455 317 L N 7.093 128.222 121.223 -0.157 0.000 2.406 317 L HA 0.637 4.977 4.340 0.000 0.000 0.272 317 L C -1.723 175.247 176.870 0.167 0.000 0.980 317 L CA -0.055 54.749 54.840 -0.061 0.000 0.831 317 L CB 1.606 43.577 42.059 -0.148 0.000 1.253 317 L HN 0.597 nan 8.230 nan 0.000 0.406 318 D N 3.547 124.044 120.400 0.161 0.000 2.256 318 D HA 0.684 5.324 4.640 0.000 0.000 0.240 318 D C -0.962 175.514 176.300 0.293 0.000 1.062 318 D CA -0.047 54.100 54.000 0.245 0.000 0.832 318 D CB 1.904 42.851 40.800 0.244 0.000 1.135 318 D HN 0.586 nan 8.370 nan 0.000 0.484 319 S N 1.204 117.136 115.700 0.386 0.000 2.556 319 S HA 0.452 4.922 4.470 0.000 0.000 0.271 319 S C -0.183 174.622 174.600 0.341 0.000 1.135 319 S CA -0.938 57.493 58.200 0.386 0.000 0.858 319 S CB 1.650 65.150 63.200 0.500 0.000 1.114 319 S HN 0.247 nan 8.310 nan 0.000 0.468 320 I N 1.742 122.464 120.570 0.254 0.000 2.471 320 I HA 0.259 4.429 4.170 0.000 0.000 0.286 320 I C -0.071 176.168 176.117 0.203 0.000 1.079 320 I CA -0.189 61.231 61.300 0.200 0.000 1.398 320 I CB -0.263 37.853 38.000 0.193 0.000 1.403 320 I HN 0.690 nan 8.210 nan 0.000 0.530 321 C N 6.585 125.986 119.300 0.167 0.000 2.707 321 C HA 0.614 5.074 4.460 0.000 0.000 0.313 321 C C -0.454 174.516 174.990 -0.034 0.000 1.209 321 C CA -0.795 58.315 59.018 0.153 0.000 1.635 321 C CB 1.691 29.499 27.740 0.114 0.000 2.206 321 C HN 0.601 nan 8.230 nan 0.000 0.485 322 Y N 0.772 121.175 120.300 0.171 0.000 2.376 322 Y HA 0.291 4.842 4.550 0.000 0.000 0.340 322 Y C 1.068 177.042 175.900 0.124 0.000 0.965 322 Y CA -0.333 57.851 58.100 0.141 0.000 1.078 322 Y CB 1.139 39.648 38.460 0.081 0.000 1.193 322 Y HN 0.750 nan 8.280 nan 0.000 0.452 323 N N 1.217 120.071 118.700 0.258 0.000 2.223 323 N HA -0.123 4.618 4.740 0.000 0.000 0.185 323 N C -0.152 175.496 175.510 0.230 0.000 1.016 323 N CA 1.269 54.446 53.050 0.212 0.000 0.863 323 N CB 0.289 38.885 38.487 0.182 0.000 0.983 323 N HN 0.605 nan 8.380 nan 0.000 0.429 324 S N -1.598 114.222 115.700 0.200 0.000 2.588 324 S HA 0.522 4.992 4.470 0.000 0.000 0.269 324 S C -1.377 173.235 174.600 0.020 0.000 1.157 324 S CA -1.105 57.191 58.200 0.161 0.000 0.824 324 S CB 1.059 64.346 63.200 0.145 0.000 1.126 324 S HN 0.013 nan 8.310 nan 0.000 0.464 325 L N 1.844 123.037 121.223 -0.051 0.000 2.354 325 L HA 0.648 4.989 4.340 0.000 0.000 0.269 325 L C -2.100 174.712 176.870 -0.097 0.000 1.005 325 L CA -2.111 52.606 54.840 -0.204 0.000 0.819 325 L CB 2.046 43.836 42.059 -0.448 0.000 1.311 325 L HN 0.667 nan 8.230 nan 0.000 0.423 326 P HA 0.056 nan 4.420 nan 0.000 0.271 326 P C -1.039 176.229 177.300 -0.053 0.000 1.218 326 P CA -0.355 62.703 63.100 -0.070 0.000 0.780 326 P CB 1.016 32.661 31.700 -0.092 0.000 0.901 327 Q N 1.186 120.976 119.800 -0.017 0.000 2.382 327 Q HA 0.237 4.577 4.340 0.000 0.000 0.229 327 Q C -0.384 175.611 176.000 -0.008 0.000 1.006 327 Q CA -0.713 55.088 55.803 -0.003 0.000 0.916 327 Q CB 1.059 29.805 28.738 0.014 0.000 1.235 327 Q HN 0.405 nan 8.270 nan 0.000 0.512 328 V N 0.971 120.885 119.914 0.000 0.000 2.508 328 V HA 0.180 4.300 4.120 0.000 0.000 0.281 328 V C -0.315 175.788 176.094 0.015 0.000 1.041 328 V CA -0.508 61.797 62.300 0.008 0.000 1.016 328 V CB 0.980 32.810 31.823 0.011 0.000 0.984 328 V HN 0.700 nan 8.190 nan 0.000 0.478 329 D N 3.702 124.114 120.400 0.021 0.000 2.472 329 D HA 0.311 4.952 4.640 0.000 0.000 0.234 329 D C 1.346 177.666 176.300 0.033 0.000 1.088 329 D CA 0.093 54.107 54.000 0.023 0.000 0.882 329 D CB 1.583 42.395 40.800 0.020 0.000 1.037 329 D HN 0.745 nan 8.370 nan 0.000 0.520 330 T N 0.351 114.923 114.554 0.030 0.000 2.803 330 T HA -0.136 4.214 4.350 0.000 0.000 0.269 330 T C 0.489 175.212 174.700 0.039 0.000 1.052 330 T CA 0.811 62.933 62.100 0.037 0.000 1.136 330 T CB 0.017 68.903 68.868 0.030 0.000 0.864 330 T HN 0.383 nan 8.240 nan 0.000 0.467 331 D N 1.994 122.412 120.400 0.030 0.000 2.772 331 D HA 0.500 5.141 4.640 0.000 0.000 0.273 331 D C 0.294 176.609 176.300 0.025 0.000 1.233 331 D CA -0.020 53.996 54.000 0.027 0.000 0.984 331 D CB 0.523 41.334 40.800 0.020 0.000 1.000 331 D HN 0.564 nan 8.370 nan 0.000 0.514 332 G N 1.726 110.546 108.800 0.033 0.000 2.378 332 G HA2 0.232 4.192 3.960 0.000 0.000 0.302 332 G HA3 0.232 4.192 3.960 0.000 0.000 0.302 332 G C -1.310 173.615 174.900 0.042 0.000 1.669 332 G CA -0.904 44.211 45.100 0.026 0.000 0.920 332 G HN 0.193 nan 8.290 nan 0.000 0.697 333 D N -0.494 119.921 120.400 0.026 0.000 2.627 333 D HA 0.628 5.268 4.640 0.000 0.000 0.259 333 D C 1.446 177.773 176.300 0.044 0.000 1.164 333 D CA -0.651 53.388 54.000 0.065 0.000 1.087 333 D CB 0.304 41.147 40.800 0.073 0.000 1.217 333 D HN 0.575 nan 8.370 nan 0.000 0.630 334 F N -0.812 119.096 119.950 -0.071 0.000 2.365 334 F HA 0.225 4.752 4.527 0.000 0.000 0.300 334 F C 1.872 177.691 175.800 0.031 0.000 1.090 334 F CA 0.287 58.237 58.000 -0.083 0.000 1.408 334 F CB -0.517 38.315 39.000 -0.280 0.000 1.060 334 F HN 0.035 nan 8.300 nan 0.000 0.534 335 R N 0.693 120.707 120.500 -0.810 0.000 2.200 335 R HA -0.073 4.268 4.340 0.000 0.000 0.234 335 R C 1.818 178.065 176.300 -0.089 0.000 1.127 335 R CA 1.367 57.142 56.100 -0.542 0.000 0.989 335 R CB -0.519 29.454 30.300 -0.544 0.000 0.869 335 R HN 0.333 nan 8.270 nan 0.000 0.459 336 S N -0.356 115.314 115.700 -0.050 0.000 2.593 336 S HA 0.029 4.499 4.470 0.000 0.000 0.217 336 S C 0.396 175.033 174.600 0.062 0.000 0.966 336 S CA 0.032 58.246 58.200 0.023 0.000 0.914 336 S CB 0.369 63.570 63.200 0.002 0.000 0.776 336 S HN 0.193 nan 8.310 nan 0.000 0.523 337 T N 4.495 119.104 114.554 0.092 0.000 2.891 337 T HA -0.040 4.310 4.350 0.000 0.000 0.296 337 T C 0.121 174.817 174.700 -0.007 0.000 1.025 337 T CA 0.448 62.545 62.100 -0.006 0.000 1.149 337 T CB -0.068 68.756 68.868 -0.073 0.000 1.007 337 T HN 0.207 nan 8.240 nan 0.000 0.528 338 N N 2.407 121.067 118.700 -0.066 0.000 2.524 338 N HA 0.205 4.945 4.740 0.000 0.000 0.261 338 N C 0.381 175.869 175.510 -0.036 0.000 0.998 338 N CA -0.796 52.275 53.050 0.035 0.000 0.915 338 N CB 0.376 38.900 38.487 0.062 0.000 1.187 338 N HN 0.425 nan 8.380 nan 0.000 0.507 339 F N 0.997 120.944 119.950 -0.005 0.000 2.307 339 F HA -0.125 4.402 4.527 0.000 0.000 0.301 339 F C 1.623 177.446 175.800 0.037 0.000 1.076 339 F CA 0.885 58.869 58.000 -0.028 0.000 1.383 339 F CB 0.302 39.239 39.000 -0.105 0.000 1.055 339 F HN 0.434 nan 8.300 nan 0.000 0.526 340 D N -0.622 119.904 120.400 0.210 0.000 2.277 340 D HA -0.086 4.555 4.640 0.000 0.000 0.208 340 D C 1.251 177.609 176.300 0.096 0.000 0.962 340 D CA 0.714 54.807 54.000 0.156 0.000 0.865 340 D CB -0.367 40.518 40.800 0.142 0.000 0.939 340 D HN 0.246 nan 8.370 nan 0.000 0.510 341 N N 0.190 118.924 118.700 0.057 0.000 2.370 341 N HA 0.058 4.798 4.740 0.000 0.000 0.198 341 N C -0.395 175.120 175.510 0.010 0.000 1.156 341 N CA 0.130 53.197 53.050 0.029 0.000 0.839 341 N CB 0.532 39.025 38.487 0.011 0.000 0.989 341 N HN 0.086 nan 8.380 nan 0.000 0.468 342 L N -0.055 121.180 121.223 0.020 0.000 2.371 342 L HA 0.400 4.740 4.340 0.000 0.000 0.262 342 L C -0.196 176.730 176.870 0.094 0.000 1.006 342 L CA -0.887 53.963 54.840 0.015 0.000 0.818 342 L CB 1.782 43.798 42.059 -0.071 0.000 1.354 342 L HN -0.180 nan 8.230 nan 0.000 0.415 343 D N 2.418 122.897 120.400 0.133 0.000 2.225 343 D HA 0.484 5.124 4.640 0.000 0.000 0.249 343 D C -2.291 174.167 176.300 0.264 0.000 1.052 343 D CA -0.971 53.140 54.000 0.185 0.000 0.909 343 D CB 1.493 42.413 40.800 0.200 0.000 1.186 343 D HN 0.240 nan 8.370 nan 0.000 0.431 344 P HA 0.285 nan 4.420 nan 0.000 0.281 344 P C -0.105 177.143 177.300 -0.087 0.000 1.264 344 P CA -0.622 62.566 63.100 0.147 0.000 0.824 344 P CB 0.949 32.710 31.700 0.101 0.000 1.092 345 G N 0.927 109.559 108.800 -0.279 0.000 2.415 345 G HA2 0.432 4.392 3.960 0.000 0.000 0.269 345 G HA3 0.432 4.392 3.960 0.000 0.000 0.269 345 G C -0.827 173.950 174.900 -0.205 0.000 1.209 345 G CA -0.290 44.404 45.100 -0.677 0.000 0.835 345 G HN 0.492 nan 8.290 nan 0.000 0.534 346 Q N -0.053 119.681 119.800 -0.110 0.000 2.345 346 Q HA 0.348 4.688 4.340 0.000 0.000 0.275 346 Q C -1.246 174.765 176.000 0.017 0.000 1.063 346 Q CA -0.942 54.838 55.803 -0.038 0.000 0.819 346 Q CB 2.936 31.660 28.738 -0.024 0.000 1.356 346 Q HN 0.471 nan 8.270 nan 0.000 0.418 347 L N 1.942 123.110 121.223 -0.092 0.000 2.319 347 L HA 0.394 4.734 4.340 0.000 0.000 0.280 347 L C -1.657 175.081 176.870 -0.222 0.000 1.099 347 L CA 0.454 55.272 54.840 -0.036 0.000 0.828 347 L CB 0.270 42.319 42.059 -0.018 0.000 1.150 347 L HN 0.548 nan 8.230 nan 0.000 0.442 348 W N 5.085 126.356 121.300 -0.048 0.000 2.761 348 W HA 0.611 5.272 4.660 0.000 0.000 0.340 348 W C -0.286 176.105 176.519 -0.213 0.000 1.072 348 W CA -0.676 56.545 57.345 -0.207 0.000 1.215 348 W CB 1.358 30.593 29.460 -0.374 0.000 1.420 348 W HN 0.316 nan 8.180 nan 0.000 0.519 349 R N 2.150 122.605 120.500 -0.074 0.000 2.393 349 R HA 0.589 4.930 4.340 0.000 0.000 0.310 349 R C -1.561 174.627 176.300 -0.187 0.000 0.968 349 R CA -0.619 55.453 56.100 -0.047 0.000 0.867 349 R CB 0.740 31.012 30.300 -0.046 0.000 1.124 349 R HN 0.416 nan 8.270 nan 0.000 0.450 350 F N 1.410 121.376 119.950 0.027 0.000 2.444 350 F HA 0.315 4.842 4.527 0.000 0.000 0.342 350 F C 0.232 175.989 175.800 -0.073 0.000 1.121 350 F CA -0.558 57.435 58.000 -0.010 0.000 0.997 350 F CB 2.476 41.448 39.000 -0.047 0.000 1.130 350 F HN 0.291 nan 8.300 nan 0.000 0.454 351 T N 5.394 119.999 114.554 0.085 0.000 2.753 351 T HA 0.581 4.931 4.350 0.000 0.000 0.297 351 T C -0.214 174.489 174.700 0.004 0.000 0.981 351 T CA -0.282 61.821 62.100 0.004 0.000 0.956 351 T CB 0.185 69.046 68.868 -0.011 0.000 0.936 351 T HN 0.250 nan 8.240 nan 0.000 0.463 352 I N 2.964 123.506 120.570 -0.046 0.000 2.412 352 I HA 0.353 4.524 4.170 0.000 0.000 0.296 352 I C 0.015 176.083 176.117 -0.082 0.000 0.987 352 I CA -0.640 60.617 61.300 -0.071 0.000 1.180 352 I CB 1.527 39.446 38.000 -0.134 0.000 1.340 352 I HN 0.410 nan 8.210 nan 0.000 0.455 353 D N 7.935 128.294 120.400 -0.067 0.000 2.460 353 D HA 0.317 4.957 4.640 0.000 0.000 0.232 353 D C -1.972 174.285 176.300 -0.071 0.000 1.079 353 D CA -2.239 51.727 54.000 -0.057 0.000 0.864 353 D CB 1.971 42.751 40.800 -0.033 0.000 1.048 353 D HN 0.105 nan 8.370 nan 0.000 0.523 354 P HA -0.152 nan 4.420 nan 0.000 0.214 354 P C 1.053 178.327 177.300 -0.044 0.000 1.163 354 P CA 1.603 64.647 63.100 -0.094 0.000 0.889 354 P CB 0.275 31.926 31.700 -0.082 0.000 0.790 355 A N -0.240 122.568 122.820 -0.021 0.000 1.898 355 A HA -0.044 4.276 4.320 0.000 0.000 0.216 355 A C 2.269 179.844 177.584 -0.015 0.000 1.181 355 A CA 2.034 54.065 52.037 -0.010 0.000 0.620 355 A CB -1.562 17.436 19.000 -0.002 0.000 0.819 355 A HN 0.213 nan 8.150 nan 0.000 0.442 356 A N -1.543 121.266 122.820 -0.019 0.000 2.208 356 A HA 0.472 4.792 4.320 0.000 0.000 0.209 356 A C 1.407 178.977 177.584 -0.024 0.000 1.161 356 A CA 1.140 53.166 52.037 -0.018 0.000 0.782 356 A CB -0.935 18.055 19.000 -0.016 0.000 0.816 356 A HN 2.058 nan 8.150 nan 0.000 0.477 357 A N -1.094 121.705 122.820 -0.034 0.000 2.610 357 A HA -0.090 4.231 4.320 0.000 0.000 0.299 357 A C 0.423 177.985 177.584 -0.037 0.000 1.487 357 A CA 1.167 53.179 52.037 -0.042 0.000 0.743 357 A CB -2.399 16.581 19.000 -0.034 0.000 1.070 357 A HN 0.650 nan 8.150 nan 0.000 0.439 358 T N -1.090 113.441 114.554 -0.039 0.000 2.901 358 T HA 0.753 5.103 4.350 0.000 0.000 0.293 358 T C -0.682 174.004 174.700 -0.024 0.000 1.084 358 T CA 0.215 62.300 62.100 -0.025 0.000 1.008 358 T CB 2.135 70.993 68.868 -0.017 0.000 1.170 358 T HN 1.705 nan 8.240 nan 0.000 0.509 359 V N 2.078 121.991 119.914 -0.001 0.000 2.950 359 V HA 0.566 4.687 4.120 0.000 0.000 0.295 359 V C -1.916 174.212 176.094 0.057 0.000 1.297 359 V CA -0.648 61.669 62.300 0.029 0.000 0.962 359 V CB 2.144 33.989 31.823 0.036 0.000 1.081 359 V HN 0.845 nan 8.190 nan 0.000 0.432 360 E N 4.328 124.568 120.200 0.066 0.000 2.277 360 E HA 0.622 4.972 4.350 0.000 0.000 0.266 360 E C -1.156 175.473 176.600 0.048 0.000 0.901 360 E CA -0.785 55.645 56.400 0.051 0.000 0.782 360 E CB 2.477 32.192 29.700 0.024 0.000 1.228 360 E HN 0.823 nan 8.360 nan 0.000 0.424 361 K N 0.123 120.524 120.400 0.002 0.000 2.313 361 K HA 0.655 4.975 4.320 0.000 0.000 0.235 361 K C -0.623 176.011 176.600 0.056 0.000 1.035 361 K CA -1.055 55.169 56.287 -0.105 0.000 0.868 361 K CB 1.855 34.148 32.500 -0.344 0.000 1.232 361 K HN 0.387 nan 8.250 nan 0.000 0.459 362 Q N 1.086 120.971 119.800 0.140 0.000 2.430 362 Q HA 0.236 4.576 4.340 0.000 0.000 0.253 362 Q C -1.751 174.112 176.000 -0.228 0.000 0.945 362 Q CA -0.965 54.864 55.803 0.044 0.000 0.964 362 Q CB 1.251 29.964 28.738 -0.043 0.000 1.460 362 Q HN 0.573 nan 8.270 nan 0.000 0.428 363 L N 4.615 125.442 121.223 -0.661 0.000 2.455 363 L HA 0.150 4.490 4.340 0.000 0.000 0.272 363 L C 0.293 176.808 176.870 -0.591 0.000 1.174 363 L CA 0.587 54.711 54.840 -1.193 0.000 0.869 363 L CB 0.665 42.047 42.059 -1.128 0.000 1.130 363 L HN 1.009 nan 8.230 nan 0.000 0.474 364 M N 4.927 124.208 119.600 -0.532 0.000 2.858 364 M HA 0.214 4.694 4.480 0.000 0.000 0.255 364 M C 0.035 176.187 176.300 -0.246 0.000 1.336 364 M CA 0.676 55.800 55.300 -0.294 0.000 1.220 364 M CB -0.104 32.375 32.600 -0.201 0.000 1.252 364 M HN 0.468 nan 8.290 nan 0.000 0.538 365 V N -0.069 119.682 119.914 -0.272 0.000 2.623 365 V HA 0.484 4.604 4.120 0.000 0.000 0.304 365 V C 0.521 176.490 176.094 -0.208 0.000 1.054 365 V CA -0.304 61.885 62.300 -0.185 0.000 0.882 365 V CB 1.837 33.599 31.823 -0.103 0.000 1.002 365 V HN 0.396 nan 8.190 nan 0.000 0.424 366 S N 4.056 119.659 115.700 -0.162 0.000 2.503 366 S HA 0.155 4.626 4.470 0.000 0.000 0.217 366 S C 1.044 175.610 174.600 -0.058 0.000 0.999 366 S CA 0.257 58.381 58.200 -0.127 0.000 0.914 366 S CB -0.196 62.940 63.200 -0.106 0.000 0.782 366 S HN 1.009 nan 8.310 nan 0.000 0.520 367 R N 1.503 121.976 120.500 -0.046 0.000 2.585 367 R HA 0.096 4.436 4.340 0.000 0.000 0.275 367 R C 0.009 176.312 176.300 0.004 0.000 1.018 367 R CA -0.092 56.001 56.100 -0.010 0.000 1.072 367 R CB -0.080 30.215 30.300 -0.009 0.000 0.953 367 R HN 0.420 nan 8.270 nan 0.000 0.419 368 C N 7.624 126.942 119.300 0.029 0.000 2.677 368 C HA 0.288 4.748 4.460 0.000 0.000 0.398 368 C C 0.508 175.530 174.990 0.054 0.000 1.378 368 C CA -0.767 58.276 59.018 0.042 0.000 1.543 368 C CB -2.316 25.466 27.740 0.069 0.000 2.356 368 C HN 0.759 nan 8.230 nan 0.000 0.609 369 C N 6.118 125.446 119.300 0.047 0.000 2.971 369 C HA 0.978 5.438 4.460 0.000 0.000 0.310 369 C C -0.607 174.442 174.990 0.099 0.000 1.285 369 C CA -0.500 58.569 59.018 0.084 0.000 1.593 369 C CB 1.792 29.576 27.740 0.073 0.000 2.076 369 C HN 0.881 nan 8.230 nan 0.000 0.472 370 E N -0.878 119.408 120.200 0.143 0.000 2.435 370 E HA 0.453 4.803 4.350 0.000 0.000 0.272 370 E C -0.885 175.817 176.600 0.170 0.000 1.031 370 E CA -0.727 55.725 56.400 0.086 0.000 0.872 370 E CB 0.997 30.646 29.700 -0.086 0.000 1.588 370 E HN 0.847 nan 8.360 nan 0.000 0.460 371 F N 0.039 120.114 119.950 0.208 0.000 2.738 371 F HA -0.189 4.338 4.527 0.000 0.000 0.232 371 F C -1.922 173.967 175.800 0.149 0.000 1.025 371 F CA -0.064 58.013 58.000 0.129 0.000 0.895 371 F CB -1.180 37.901 39.000 0.134 0.000 0.839 371 F HN 0.003 nan 8.300 nan 0.000 0.850 372 P HA 0.379 nan 4.420 nan 0.000 0.271 372 P C -0.188 177.248 177.300 0.226 0.000 1.218 372 P CA 0.013 63.248 63.100 0.226 0.000 0.780 372 P CB 2.303 34.110 31.700 0.178 0.000 0.901 373 V N 2.677 122.734 119.914 0.239 0.000 3.120 373 V HA 0.437 4.557 4.120 0.000 0.000 0.303 373 V C -0.441 175.807 176.094 0.256 0.000 1.238 373 V CA -0.655 61.792 62.300 0.244 0.000 1.008 373 V CB 2.884 34.880 31.823 0.289 0.000 1.064 373 V HN 0.324 nan 8.190 nan 0.000 0.434 374 V N 2.125 122.141 119.914 0.171 0.000 3.159 374 V HA 0.497 4.618 4.120 0.000 0.000 0.308 374 V C -0.924 175.184 176.094 0.024 0.000 1.190 374 V CA -0.809 61.538 62.300 0.078 0.000 1.037 374 V CB 2.345 34.105 31.823 -0.105 0.000 1.060 374 V HN 0.950 nan 8.190 nan 0.000 0.437 375 H N 5.086 124.015 119.070 -0.234 0.000 2.929 375 H HA 0.202 4.758 4.556 0.000 0.000 0.317 375 H C -1.797 173.505 175.328 -0.044 0.000 1.031 375 H CA -1.529 54.319 56.048 -0.333 0.000 1.466 375 H CB 1.837 31.352 29.762 -0.410 0.000 1.482 375 H HN 0.288 nan 8.280 nan 0.000 0.561 376 P HA -0.190 nan 4.420 nan 0.000 0.217 376 P C 1.206 178.675 177.300 0.281 0.000 1.148 376 P CA 1.071 64.347 63.100 0.294 0.000 0.828 376 P CB 0.484 32.356 31.700 0.288 0.000 0.783 377 Q N -0.651 119.400 119.800 0.418 0.000 2.364 377 Q HA -0.083 4.257 4.340 0.000 0.000 0.207 377 Q C 1.684 177.676 176.000 -0.014 0.000 0.970 377 Q CA 1.116 56.986 55.803 0.112 0.000 0.888 377 Q CB -0.338 28.377 28.738 -0.038 0.000 0.951 377 Q HN 0.475 nan 8.270 nan 0.000 0.469 378 Q N -0.159 119.625 119.800 -0.028 0.000 2.220 378 Q HA 0.154 4.495 4.340 0.000 0.000 0.205 378 Q C -0.009 175.933 176.000 -0.096 0.000 0.865 378 Q CA -0.154 55.603 55.803 -0.077 0.000 0.960 378 Q CB 0.603 29.294 28.738 -0.080 0.000 1.097 378 Q HN 0.056 nan 8.270 nan 0.000 0.493 379 V N 1.213 121.092 119.914 -0.058 0.000 2.521 379 V HA 0.279 4.399 4.120 0.000 0.000 0.286 379 V C 1.404 177.448 176.094 -0.083 0.000 1.034 379 V CA 1.085 63.329 62.300 -0.094 0.000 1.045 379 V CB 0.451 32.233 31.823 -0.068 0.000 0.974 379 V HN 0.685 nan 8.190 nan 0.000 0.480 380 G N 4.494 113.239 108.800 -0.092 0.000 2.162 380 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 380 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 380 G C 0.157 175.082 174.900 0.042 0.000 0.976 380 G CA 0.456 45.529 45.100 -0.045 0.000 0.655 380 G HN 0.649 nan 8.290 nan 0.000 0.533 381 R N -0.218 120.304 120.500 0.037 0.000 2.888 381 R HA 0.612 4.952 4.340 0.000 0.000 0.266 381 R C -2.771 173.484 176.300 -0.075 0.000 1.020 381 R CA -2.141 53.974 56.100 0.024 0.000 0.963 381 R CB 1.609 31.878 30.300 -0.050 0.000 1.197 381 R HN -0.016 nan 8.270 nan 0.000 0.481 382 P HA 0.039 nan 4.420 nan 0.000 0.268 382 P C -1.596 175.468 177.300 -0.393 0.000 1.204 382 P CA 0.309 62.792 63.100 -1.028 0.000 0.768 382 P CB 0.246 31.517 31.700 -0.715 0.000 0.842 383 Y N 0.394 120.334 120.300 -0.600 0.000 2.655 383 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 383 Y C 0.676 176.389 175.900 -0.312 0.000 1.154 383 Y CA -1.146 56.757 58.100 -0.327 0.000 1.055 383 Y CB 1.443 39.793 38.460 -0.183 0.000 1.295 383 Y HN 0.149 nan 8.280 nan 0.000 0.465 384 R N -0.262 119.972 120.500 -0.444 0.000 2.167 384 R HA 0.348 4.688 4.340 0.000 0.000 0.195 384 R C -0.986 174.895 176.300 -0.699 0.000 1.027 384 R CA 0.027 55.698 56.100 -0.715 0.000 1.114 384 R CB 0.300 30.047 30.300 -0.922 0.000 1.075 384 R HN 0.722 nan 8.270 nan 0.000 0.538 385 Y N 0.241 120.440 120.300 -0.168 0.000 2.387 385 Y HA 0.551 5.102 4.550 0.000 0.000 0.336 385 Y C -0.547 175.219 175.900 -0.222 0.000 1.067 385 Y CA -1.043 56.896 58.100 -0.268 0.000 1.114 385 Y CB 2.204 40.458 38.460 -0.345 0.000 1.208 385 Y HN -0.237 nan 8.280 nan 0.000 0.458 386 V N 4.357 124.154 119.914 -0.196 0.000 2.760 386 V HA 0.577 4.697 4.120 0.000 0.000 0.309 386 V C -1.897 174.011 176.094 -0.310 0.000 1.077 386 V CA -0.962 61.271 62.300 -0.112 0.000 0.910 386 V CB 1.401 33.319 31.823 0.159 0.000 1.008 386 V HN 0.678 nan 8.190 nan 0.000 0.424 387 Y N 6.106 126.504 120.300 0.164 0.000 2.429 387 Y HA 0.831 5.382 4.550 0.000 0.000 0.342 387 Y C 0.280 176.282 175.900 0.170 0.000 1.004 387 Y CA -0.731 57.462 58.100 0.155 0.000 1.075 387 Y CB 2.146 40.700 38.460 0.156 0.000 1.214 387 Y HN 0.540 nan 8.280 nan 0.000 0.455 388 M N 0.681 120.463 119.600 0.304 0.000 2.779 388 M HA 0.657 5.137 4.480 0.000 0.000 0.277 388 M C -0.160 176.304 176.300 0.273 0.000 1.284 388 M CA -0.914 54.553 55.300 0.279 0.000 0.801 388 M CB 2.594 35.323 32.600 0.214 0.000 1.712 388 M HN 0.829 nan 8.290 nan 0.000 0.453 389 G N 0.165 109.151 108.800 0.311 0.000 2.437 389 G HA2 0.853 4.813 3.960 0.000 0.000 0.319 389 G HA3 0.853 4.813 3.960 0.000 0.000 0.319 389 G C -1.529 173.508 174.900 0.229 0.000 1.158 389 G CA -0.349 44.927 45.100 0.294 0.000 0.899 389 G HN 0.862 nan 8.290 nan 0.000 0.502 390 A N -0.439 122.491 122.820 0.182 0.000 2.599 390 A HA 0.883 5.204 4.320 0.000 0.000 0.290 390 A C -0.254 177.382 177.584 0.087 0.000 1.101 390 A CA -0.078 52.032 52.037 0.123 0.000 0.674 390 A CB 0.818 19.875 19.000 0.096 0.000 1.277 390 A HN 2.053 nan 8.150 nan 0.000 0.419 391 A N -0.618 122.231 122.820 0.049 0.000 2.340 391 A HA 0.507 4.827 4.320 0.000 0.000 0.268 391 A C 0.769 178.364 177.584 0.017 0.000 1.100 391 A CA 0.511 52.554 52.037 0.011 0.000 0.803 391 A CB -0.172 18.831 19.000 0.004 0.000 1.043 391 A HN 1.510 nan 8.150 nan 0.000 0.488 392 H N 1.304 120.308 119.070 -0.110 0.000 2.319 392 H HA -0.127 4.430 4.556 0.000 0.000 0.297 392 H C 0.437 175.711 175.328 -0.090 0.000 1.097 392 H CA 2.250 58.209 56.048 -0.148 0.000 1.285 392 H CB -0.126 29.470 29.762 -0.277 0.000 1.368 392 H HN 0.721 nan 8.280 nan 0.000 0.495 393 H N -0.445 118.619 119.070 -0.011 0.000 2.652 393 H HA 0.098 4.654 4.556 0.000 0.000 0.349 393 H C 1.409 176.706 175.328 -0.051 0.000 1.099 393 H CA 0.442 56.458 56.048 -0.055 0.000 1.417 393 H CB 1.342 31.134 29.762 0.049 0.000 1.457 393 H HN 0.428 nan 8.280 nan 0.000 0.568 394 S N 0.605 116.350 115.700 0.075 0.000 2.607 394 S HA -0.055 4.415 4.470 0.000 0.000 0.224 394 S C 1.416 176.034 174.600 0.030 0.000 0.969 394 S CA 0.675 58.887 58.200 0.021 0.000 0.927 394 S CB 0.119 63.311 63.200 -0.013 0.000 0.772 394 S HN 0.535 nan 8.310 nan 0.000 0.533 395 T N 1.160 115.751 114.554 0.061 0.000 3.053 395 T HA 0.388 4.738 4.350 0.000 0.000 0.236 395 T C 1.231 175.973 174.700 0.071 0.000 0.996 395 T CA 0.704 62.831 62.100 0.045 0.000 1.185 395 T CB -0.315 68.558 68.868 0.007 0.000 0.892 395 T HN 0.536 nan 8.240 nan 0.000 0.432 396 G N 0.670 109.538 108.800 0.113 0.000 2.695 396 G HA2 0.406 4.366 3.960 0.000 0.000 0.213 396 G HA3 0.406 4.366 3.960 0.000 0.000 0.213 396 G C -0.664 174.313 174.900 0.129 0.000 1.406 396 G CA -0.530 44.644 45.100 0.123 0.000 1.049 396 G HN 0.417 nan 8.290 nan 0.000 0.573 397 N N -0.439 118.354 118.700 0.155 0.000 2.392 397 N HA 0.560 5.300 4.740 0.000 0.000 0.283 397 N C -0.691 174.904 175.510 0.142 0.000 1.003 397 N CA -0.308 52.845 53.050 0.172 0.000 0.892 397 N CB 1.637 40.258 38.487 0.222 0.000 1.193 397 N HN 0.705 nan 8.380 nan 0.000 0.487 398 A N 3.692 126.463 122.820 -0.081 0.000 2.581 398 A HA 0.620 4.940 4.320 0.000 0.000 0.290 398 A C -2.939 174.026 177.584 -1.031 0.000 1.119 398 A CA -1.001 50.602 52.037 -0.722 0.000 0.670 398 A CB 1.125 19.839 19.000 -0.475 0.000 1.280 398 A HN 0.437 nan 8.150 nan 0.000 0.425 399 P HA 0.313 nan 4.420 nan 0.000 0.269 399 P C -0.677 176.452 177.300 -0.285 0.000 1.215 399 P CA 0.030 62.575 63.100 -0.924 0.000 0.780 399 P CB 0.227 31.428 31.700 -0.831 0.000 0.898 400 L N 2.928 124.147 121.223 -0.006 0.000 2.455 400 L HA 0.058 4.398 4.340 0.000 0.000 0.272 400 L C 1.320 178.259 176.870 0.115 0.000 1.174 400 L CA 0.724 55.623 54.840 0.098 0.000 0.869 400 L CB -0.160 42.032 42.059 0.222 0.000 1.130 400 L HN 0.483 nan 8.230 nan 0.000 0.474 401 Q N 2.262 122.098 119.800 0.061 0.000 2.081 401 Q HA 0.387 4.728 4.340 0.000 0.000 0.220 401 Q C -0.292 175.819 176.000 0.184 0.000 0.775 401 Q CA -0.169 55.645 55.803 0.018 0.000 0.983 401 Q CB 1.802 30.443 28.738 -0.162 0.000 1.188 401 Q HN 0.814 nan 8.270 nan 0.000 0.458 402 A N 0.458 123.403 122.820 0.208 0.000 2.552 402 A HA 0.794 5.114 4.320 0.000 0.000 0.288 402 A C -1.670 176.066 177.584 0.254 0.000 1.193 402 A CA -0.515 51.681 52.037 0.265 0.000 0.713 402 A CB 1.206 20.285 19.000 0.132 0.000 1.305 402 A HN 0.119 nan 8.150 nan 0.000 0.424 403 I N 0.454 121.170 120.570 0.244 0.000 2.418 403 I HA 0.444 4.614 4.170 0.000 0.000 0.287 403 I C -1.086 175.132 176.117 0.170 0.000 1.008 403 I CA -0.306 61.129 61.300 0.224 0.000 1.104 403 I CB 1.773 39.928 38.000 0.259 0.000 1.264 403 I HN 0.504 nan 8.210 nan 0.000 0.438 404 L N 7.912 129.238 121.223 0.172 0.000 2.296 404 L HA 0.526 4.866 4.340 0.000 0.000 0.286 404 L C -0.425 176.545 176.870 0.167 0.000 1.023 404 L CA -0.281 54.639 54.840 0.133 0.000 0.812 404 L CB 0.955 43.075 42.059 0.102 0.000 1.223 404 L HN 0.499 nan 8.230 nan 0.000 0.421 405 K N 4.208 124.689 120.400 0.136 0.000 2.244 405 K HA 0.695 5.016 4.320 0.000 0.000 0.260 405 K C -1.810 174.807 176.600 0.028 0.000 0.951 405 K CA -0.634 55.717 56.287 0.108 0.000 0.826 405 K CB 1.567 34.175 32.500 0.180 0.000 1.108 405 K HN 0.491 nan 8.250 nan 0.000 0.433 406 V N 3.718 123.611 119.914 -0.035 0.000 2.483 406 V HA 0.141 4.261 4.120 0.000 0.000 0.297 406 V C -0.703 175.375 176.094 -0.027 0.000 1.027 406 V CA -0.966 61.319 62.300 -0.026 0.000 0.855 406 V CB 1.625 33.422 31.823 -0.042 0.000 0.995 406 V HN 0.810 nan 8.190 nan 0.000 0.424 407 D N 4.193 124.581 120.400 -0.020 0.000 2.347 407 D HA 0.290 4.931 4.640 0.000 0.000 0.235 407 D C 0.729 176.905 176.300 -0.207 0.000 1.149 407 D CA -0.154 53.775 54.000 -0.118 0.000 0.850 407 D CB 1.706 42.481 40.800 -0.041 0.000 1.061 407 D HN 0.462 nan 8.370 nan 0.000 0.487 408 L N 3.024 124.054 121.223 -0.322 0.000 2.492 408 L HA 0.028 4.369 4.340 0.000 0.000 0.223 408 L C 2.095 178.805 176.870 -0.266 0.000 1.132 408 L CA 0.391 55.053 54.840 -0.298 0.000 0.850 408 L CB 0.092 41.905 42.059 -0.410 0.000 0.966 408 L HN 0.390 nan 8.230 nan 0.000 0.454 409 E N 0.007 120.030 120.200 -0.296 0.000 2.021 409 E HA -0.149 4.201 4.350 0.000 0.000 0.189 409 E C 2.337 178.842 176.600 -0.159 0.000 0.980 409 E CA 1.537 57.800 56.400 -0.229 0.000 0.803 409 E CB 0.097 29.646 29.700 -0.252 0.000 0.766 409 E HN 0.447 nan 8.360 nan 0.000 0.449 410 S N -1.442 114.171 115.700 -0.145 0.000 2.388 410 S HA 0.117 4.587 4.470 0.000 0.000 0.223 410 S C 1.740 176.288 174.600 -0.087 0.000 1.034 410 S CA 0.713 58.854 58.200 -0.097 0.000 0.963 410 S CB 0.577 63.733 63.200 -0.072 0.000 0.827 410 S HN 0.416 nan 8.310 nan 0.000 0.481 411 G N 0.497 109.240 108.800 -0.095 0.000 2.192 411 G HA2 -0.169 3.791 3.960 0.000 0.000 0.193 411 G HA3 -0.169 3.791 3.960 0.000 0.000 0.193 411 G C 0.187 175.049 174.900 -0.064 0.000 0.999 411 G CA -0.042 45.007 45.100 -0.085 0.000 0.659 411 G HN 0.662 nan 8.290 nan 0.000 0.503 412 T N 0.996 115.521 114.554 -0.049 0.000 2.906 412 T HA 0.424 4.774 4.350 0.000 0.000 0.320 412 T C 0.231 174.920 174.700 -0.018 0.000 1.088 412 T CA 1.089 63.175 62.100 -0.025 0.000 1.120 412 T CB 1.200 70.068 68.868 -0.001 0.000 1.000 412 T HN 0.844 nan 8.240 nan 0.000 0.550 413 E N 0.656 120.849 120.200 -0.011 0.000 2.448 413 E HA 0.314 4.664 4.350 0.000 0.000 0.288 413 E C -0.840 175.762 176.600 0.002 0.000 0.936 413 E CA -0.885 55.512 56.400 -0.005 0.000 0.809 413 E CB 0.775 30.463 29.700 -0.020 0.000 1.408 413 E HN 0.617 nan 8.360 nan 0.000 0.393 414 T N 1.526 116.092 114.554 0.019 0.000 2.922 414 T HA 0.647 4.997 4.350 0.000 0.000 0.285 414 T C -0.219 174.496 174.700 0.024 0.000 1.005 414 T CA -0.767 61.343 62.100 0.017 0.000 1.061 414 T CB 1.533 70.417 68.868 0.025 0.000 1.007 414 T HN 0.376 nan 8.240 nan 0.000 0.502 415 L N 0.437 121.663 121.223 0.006 0.000 2.393 415 L HA 0.706 5.047 4.340 0.000 0.000 0.260 415 L C -0.880 175.976 176.870 -0.024 0.000 1.002 415 L CA -0.855 53.987 54.840 0.004 0.000 0.818 415 L CB 2.278 44.324 42.059 -0.023 0.000 1.369 415 L HN 0.705 nan 8.230 nan 0.000 0.412 416 R N 2.390 122.873 120.500 -0.029 0.000 2.521 416 R HA 0.420 4.760 4.340 0.000 0.000 0.295 416 R C -1.324 174.835 176.300 -0.235 0.000 1.183 416 R CA -0.170 55.843 56.100 -0.145 0.000 0.957 416 R CB 1.610 31.837 30.300 -0.121 0.000 1.171 416 R HN 0.771 nan 8.270 nan 0.000 0.494 417 S N 2.310 117.854 115.700 -0.259 0.000 2.616 417 S HA 0.503 4.973 4.470 0.000 0.000 0.277 417 S C 0.177 174.518 174.600 -0.433 0.000 1.234 417 S CA -0.259 57.851 58.200 -0.151 0.000 1.028 417 S CB 0.526 63.795 63.200 0.115 0.000 0.988 417 S HN 0.511 nan 8.310 nan 0.000 0.522 418 F N 1.377 121.317 119.950 -0.016 0.000 2.798 418 F HA 0.428 4.956 4.527 0.000 0.000 0.328 418 F C 1.151 176.859 175.800 -0.154 0.000 1.098 418 F CA -0.281 57.682 58.000 -0.062 0.000 1.172 418 F CB -0.050 38.923 39.000 -0.045 0.000 1.072 418 F HN 0.645 nan 8.300 nan 0.000 0.555 419 A N 2.157 124.922 122.820 -0.091 0.000 2.555 419 A HA 0.205 4.525 4.320 0.000 0.000 0.233 419 A C -1.407 176.001 177.584 -0.294 0.000 1.060 419 A CA -0.401 51.444 52.037 -0.319 0.000 0.759 419 A CB -0.344 18.280 19.000 -0.626 0.000 0.995 419 A HN 0.152 nan 8.150 nan 0.000 0.506 420 P HA 0.166 nan 4.420 nan 0.000 0.275 420 P C 0.153 177.209 177.300 -0.407 0.000 1.310 420 P CA 0.756 63.600 63.100 -0.427 0.000 0.904 420 P CB 0.123 31.558 31.700 -0.441 0.000 1.381 421 H N -0.967 118.039 119.070 -0.107 0.000 2.586 421 H HA 0.368 4.924 4.556 0.000 0.000 0.273 421 H C 1.036 176.335 175.328 -0.048 0.000 0.997 421 H CA -0.108 55.935 56.048 -0.008 0.000 1.177 421 H CB 0.618 30.386 29.762 0.010 0.000 1.471 421 H HN 0.110 nan 8.280 nan 0.000 0.538 422 G N -0.107 108.620 108.800 -0.122 0.000 2.416 422 G HA2 0.490 4.450 3.960 0.000 0.000 0.329 422 G HA3 0.490 4.450 3.960 0.000 0.000 0.329 422 G C -1.268 173.398 174.900 -0.390 0.000 1.173 422 G CA -0.372 44.685 45.100 -0.072 0.000 0.929 422 G HN 0.067 nan 8.290 nan 0.000 0.475 423 F N 0.521 120.592 119.950 0.201 0.000 2.556 423 F HA 0.706 5.233 4.527 0.000 0.000 0.314 423 F C 0.533 176.437 175.800 0.172 0.000 1.106 423 F CA -0.591 57.561 58.000 0.253 0.000 0.911 423 F CB 2.559 41.839 39.000 0.467 0.000 1.190 423 F HN 0.709 nan 8.300 nan 0.000 0.448 424 A N 1.209 124.184 122.820 0.259 0.000 2.347 424 A HA 1.002 5.322 4.320 0.000 0.000 0.301 424 A C -0.151 177.544 177.584 0.185 0.000 1.163 424 A CA -0.082 52.046 52.037 0.151 0.000 0.860 424 A CB 1.252 20.327 19.000 0.125 0.000 1.367 424 A HN 0.968 nan 8.150 nan 0.000 0.461 425 G N -1.220 107.635 108.800 0.091 0.000 3.000 425 G HA2 0.465 4.425 3.960 0.000 0.000 0.170 425 G HA3 0.465 4.425 3.960 0.000 0.000 0.170 425 G C -0.931 173.877 174.900 -0.154 0.000 1.160 425 G CA -0.168 44.905 45.100 -0.045 0.000 0.945 425 G HN 0.807 nan 8.290 nan 0.000 0.593 426 E N 2.118 121.962 120.200 -0.594 0.000 2.299 426 E HA 0.332 4.682 4.350 0.000 0.000 0.272 426 E C -2.140 174.429 176.600 -0.053 0.000 1.043 426 E CA -1.406 54.818 56.400 -0.293 0.000 0.895 426 E CB 0.965 30.420 29.700 -0.408 0.000 1.011 426 E HN 0.079 nan 8.360 nan 0.000 0.432 427 P HA 0.252 nan 4.420 nan 0.000 0.290 427 P C -0.696 176.654 177.300 0.082 0.000 1.276 427 P CA -0.303 62.837 63.100 0.065 0.000 0.808 427 P CB 0.996 32.770 31.700 0.124 0.000 0.966 428 I N 3.579 124.166 120.570 0.028 0.000 2.404 428 I HA 0.303 4.473 4.170 0.000 0.000 0.293 428 I C -0.003 176.104 176.117 -0.017 0.000 0.992 428 I CA -0.759 60.581 61.300 0.066 0.000 1.149 428 I CB 1.345 39.404 38.000 0.097 0.000 1.315 428 I HN 0.320 nan 8.210 nan 0.000 0.446 429 F N 7.180 127.062 119.950 -0.112 0.000 2.411 429 F HA 0.457 4.984 4.527 0.000 0.000 0.350 429 F C -0.366 175.274 175.800 -0.267 0.000 1.114 429 F CA -0.400 57.456 58.000 -0.239 0.000 1.135 429 F CB 1.043 39.922 39.000 -0.202 0.000 1.120 429 F HN 0.108 nan 8.300 nan 0.000 0.495 430 V N 7.665 126.978 119.914 -1.001 0.000 2.357 430 V HA 0.395 4.515 4.120 0.000 0.000 0.284 430 V C -2.328 173.171 176.094 -0.992 0.000 1.018 430 V CA -2.071 59.655 62.300 -0.955 0.000 0.841 430 V CB 1.113 32.264 31.823 -1.121 0.000 0.991 430 V HN 0.633 nan 8.190 nan 0.000 0.437 431 P HA 0.311 nan 4.420 nan 0.000 0.277 431 P C -0.631 176.496 177.300 -0.289 0.000 1.240 431 P CA -0.637 62.240 63.100 -0.371 0.000 0.798 431 P CB 0.712 32.392 31.700 -0.034 0.000 0.979 432 R N 3.053 123.303 120.500 -0.417 0.000 2.254 432 R HA 0.359 4.699 4.340 0.000 0.000 0.318 432 R C -2.381 173.894 176.300 -0.042 0.000 1.031 432 R CA -1.939 53.929 56.100 -0.385 0.000 0.905 432 R CB -0.034 29.892 30.300 -0.623 0.000 1.050 432 R HN 0.326 nan 8.270 nan 0.000 0.456 433 P HA 0.082 nan 4.420 nan 0.000 0.264 433 P C 0.195 177.535 177.300 0.066 0.000 1.193 433 P CA 0.855 64.019 63.100 0.106 0.000 0.763 433 P CB 0.985 32.767 31.700 0.137 0.000 0.810 434 G N 2.410 111.249 108.800 0.064 0.000 2.603 434 G HA2 0.198 4.158 3.960 0.000 0.000 0.245 434 G HA3 0.198 4.158 3.960 0.000 0.000 0.245 434 G C 0.200 175.121 174.900 0.036 0.000 1.195 434 G CA 0.290 45.417 45.100 0.045 0.000 0.953 434 G HN 1.005 nan 8.290 nan 0.000 0.566 435 G N -2.132 106.675 108.800 0.011 0.000 3.408 435 G HA2 0.225 4.185 3.960 0.000 0.000 0.676 435 G HA3 0.225 4.185 3.960 0.000 0.000 0.676 435 G C 0.838 175.759 174.900 0.034 0.000 1.517 435 G CA 1.039 46.140 45.100 0.002 0.000 1.245 435 G HN 2.177 nan 8.290 nan 0.000 0.597 436 V N 0.769 120.699 119.914 0.028 0.000 3.090 436 V HA 0.639 4.759 4.120 0.000 0.000 0.237 436 V C 1.984 178.102 176.094 0.040 0.000 1.209 436 V CA 1.354 63.672 62.300 0.031 0.000 1.209 436 V CB -0.988 30.845 31.823 0.016 0.000 0.971 436 V HN 2.273 nan 8.190 nan 0.000 0.477 437 A N 1.080 123.926 122.820 0.045 0.000 2.587 437 A HA 0.000 4.320 4.320 0.000 0.000 0.233 437 A C 1.441 179.099 177.584 0.124 0.000 1.049 437 A CA 0.759 52.840 52.037 0.074 0.000 0.754 437 A CB -0.065 18.967 19.000 0.053 0.000 0.977 437 A HN 0.577 nan 8.150 nan 0.000 0.509 438 E N 0.638 120.940 120.200 0.170 0.000 2.153 438 E HA -0.214 4.136 4.350 0.000 0.000 0.194 438 E C 0.353 177.123 176.600 0.283 0.000 0.988 438 E CA 1.466 57.988 56.400 0.203 0.000 0.811 438 E CB 0.021 29.878 29.700 0.262 0.000 0.746 438 E HN 0.839 nan 8.360 nan 0.000 0.466 439 D N 0.096 120.577 120.400 0.136 0.000 2.395 439 D HA -0.020 4.620 4.640 0.000 0.000 0.226 439 D C -0.424 175.945 176.300 0.114 0.000 1.146 439 D CA -0.133 53.909 54.000 0.069 0.000 0.830 439 D CB -0.158 40.405 40.800 -0.395 0.000 0.958 439 D HN -0.098 nan 8.370 nan 0.000 0.501 440 D N 0.544 121.032 120.400 0.146 0.000 2.393 440 D HA 0.495 5.135 4.640 0.000 0.000 0.232 440 D C 0.493 176.651 176.300 -0.237 0.000 1.192 440 D CA 0.287 54.252 54.000 -0.059 0.000 0.882 440 D CB 0.335 41.112 40.800 -0.037 0.000 1.038 440 D HN 0.349 nan 8.370 nan 0.000 0.499 441 G N 2.350 110.766 108.800 -0.639 0.000 2.333 441 G HA2 0.115 4.076 3.960 0.000 0.000 0.288 441 G HA3 0.115 4.076 3.960 0.000 0.000 0.288 441 G C -1.555 172.570 174.900 -1.291 0.000 1.286 441 G CA -0.932 43.394 45.100 -1.290 0.000 0.865 441 G HN 0.203 nan 8.290 nan 0.000 0.506 442 W N -0.131 120.702 121.300 -0.778 0.000 2.706 442 W HA 0.689 5.349 4.660 0.000 0.000 0.346 442 W C -0.506 175.578 176.519 -0.725 0.000 1.071 442 W CA -0.865 56.102 57.345 -0.629 0.000 1.206 442 W CB 1.724 30.850 29.460 -0.557 0.000 1.413 442 W HN 0.293 nan 8.180 nan 0.000 0.542 443 L N 3.285 124.345 121.223 -0.272 0.000 2.272 443 L HA 0.398 4.739 4.340 0.000 0.000 0.289 443 L C -0.458 176.287 176.870 -0.209 0.000 1.032 443 L CA -0.883 53.794 54.840 -0.271 0.000 0.810 443 L CB 1.100 43.037 42.059 -0.204 0.000 1.205 443 L HN 0.220 nan 8.230 nan 0.000 0.422 444 L N 4.122 125.204 121.223 -0.235 0.000 2.272 444 L HA 0.376 4.716 4.340 0.000 0.000 0.284 444 L C -0.626 176.154 176.870 -0.150 0.000 1.045 444 L CA -0.367 54.337 54.840 -0.228 0.000 0.842 444 L CB 0.912 42.795 42.059 -0.294 0.000 1.224 444 L HN 0.559 nan 8.230 nan 0.000 0.430 445 C N 3.980 123.201 119.300 -0.132 0.000 2.281 445 C HA 0.484 4.944 4.460 0.000 0.000 0.325 445 C C 0.240 175.137 174.990 -0.155 0.000 1.282 445 C CA -0.826 58.128 59.018 -0.107 0.000 1.640 445 C CB 1.007 28.711 27.740 -0.060 0.000 2.288 445 C HN 0.576 nan 8.230 nan 0.000 0.507 446 L N 4.864 126.015 121.223 -0.120 0.000 2.278 446 L HA 0.588 4.929 4.340 0.000 0.000 0.287 446 L C -0.600 176.217 176.870 -0.088 0.000 1.072 446 L CA 0.304 55.089 54.840 -0.093 0.000 0.819 446 L CB -0.028 42.028 42.059 -0.004 0.000 1.176 446 L HN 0.554 nan 8.230 nan 0.000 0.435 447 I N 5.680 126.165 120.570 -0.142 0.000 2.404 447 I HA 0.262 4.433 4.170 0.000 0.000 0.293 447 I C -1.026 175.102 176.117 0.018 0.000 0.992 447 I CA -0.376 60.828 61.300 -0.159 0.000 1.149 447 I CB 1.508 39.196 38.000 -0.521 0.000 1.315 447 I HN 0.466 nan 8.210 nan 0.000 0.446 448 Y N 6.874 127.202 120.300 0.047 0.000 2.341 448 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 448 Y C -0.437 175.576 175.900 0.189 0.000 0.997 448 Y CA -0.661 57.502 58.100 0.104 0.000 1.149 448 Y CB 0.638 39.194 38.460 0.160 0.000 1.171 448 Y HN 0.361 nan 8.280 nan 0.000 0.494 449 K N 5.898 126.011 120.400 -0.478 0.000 2.281 449 K HA 0.429 4.749 4.320 0.000 0.000 0.272 449 K C 0.246 176.448 176.600 -0.664 0.000 1.048 449 K CA -0.009 56.059 56.287 -0.364 0.000 0.898 449 K CB 1.612 34.003 32.500 -0.181 0.000 1.128 449 K HN 0.872 nan 8.250 nan 0.000 0.460 450 A N 2.974 125.551 122.820 -0.405 0.000 2.167 450 A HA -0.128 4.193 4.320 0.000 0.000 0.214 450 A C 1.259 178.810 177.584 -0.054 0.000 1.151 450 A CA 1.101 53.016 52.037 -0.203 0.000 0.735 450 A CB -0.164 19.011 19.000 0.292 0.000 0.802 450 A HN 0.712 nan 8.150 nan 0.000 0.467 451 D N 0.554 120.870 120.400 -0.141 0.000 2.110 451 D HA 0.014 4.654 4.640 0.000 0.000 0.202 451 D C 0.886 177.114 176.300 -0.119 0.000 0.975 451 D CA 0.604 54.472 54.000 -0.220 0.000 0.839 451 D CB -0.784 39.728 40.800 -0.480 0.000 0.996 451 D HN 0.445 nan 8.370 nan 0.000 0.464 452 L N -0.622 120.533 121.223 -0.112 0.000 2.456 452 L HA 0.393 4.734 4.340 0.000 0.000 0.257 452 L C 0.288 177.145 176.870 -0.020 0.000 1.162 452 L CA -0.848 53.959 54.840 -0.056 0.000 0.808 452 L CB 0.308 42.323 42.059 -0.073 0.000 1.136 452 L HN 0.008 nan 8.230 nan 0.000 0.466 453 H N 1.458 120.490 119.070 -0.064 0.000 2.423 453 H HA 0.422 4.978 4.556 0.000 0.000 0.227 453 H C -0.906 174.461 175.328 0.065 0.000 1.596 453 H CA -0.480 55.560 56.048 -0.014 0.000 1.207 453 H CB -0.114 29.651 29.762 0.005 0.000 1.595 453 H HN 0.449 nan 8.280 nan 0.000 0.534 454 R N 0.655 121.089 120.500 -0.110 0.000 2.808 454 R HA 0.571 4.911 4.340 0.000 0.000 0.272 454 R C -0.858 175.396 176.300 -0.077 0.000 0.995 454 R CA -1.115 54.912 56.100 -0.121 0.000 0.917 454 R CB 2.141 32.349 30.300 -0.152 0.000 1.217 454 R HN 0.192 nan 8.270 nan 0.000 0.471 455 S N 1.004 116.639 115.700 -0.107 0.000 2.578 455 S HA 0.396 4.866 4.470 0.000 0.000 0.301 455 S C -0.885 173.631 174.600 -0.141 0.000 1.091 455 S CA -0.901 57.266 58.200 -0.056 0.000 1.032 455 S CB 1.727 64.907 63.200 -0.034 0.000 1.064 455 S HN 0.585 nan 8.310 nan 0.000 0.508 456 E N 0.743 120.885 120.200 -0.097 0.000 2.383 456 E HA 0.545 4.895 4.350 0.000 0.000 0.275 456 E C -1.678 174.856 176.600 -0.109 0.000 0.918 456 E CA -1.031 55.310 56.400 -0.098 0.000 0.764 456 E CB 1.308 30.951 29.700 -0.095 0.000 1.252 456 E HN 0.298 nan 8.360 nan 0.000 0.449 457 L N 2.102 123.244 121.223 -0.134 0.000 2.257 457 L HA 0.282 4.622 4.340 0.000 0.000 0.290 457 L C -1.158 175.609 176.870 -0.171 0.000 1.044 457 L CA -0.638 54.047 54.840 -0.258 0.000 0.810 457 L CB 1.372 43.074 42.059 -0.595 0.000 1.193 457 L HN 0.489 nan 8.230 nan 0.000 0.425 458 V N 6.964 126.788 119.914 -0.150 0.000 2.383 458 V HA 0.351 4.472 4.120 0.000 0.000 0.275 458 V C 0.412 176.457 176.094 -0.082 0.000 1.036 458 V CA -0.378 61.880 62.300 -0.070 0.000 0.889 458 V CB 1.249 33.074 31.823 0.002 0.000 0.985 458 V HN 0.532 nan 8.190 nan 0.000 0.459 459 I N 6.662 127.185 120.570 -0.078 0.000 2.313 459 I HA 0.324 4.494 4.170 0.000 0.000 0.286 459 I C -0.113 175.979 176.117 -0.042 0.000 1.091 459 I CA -0.058 61.171 61.300 -0.118 0.000 1.216 459 I CB 0.478 38.364 38.000 -0.189 0.000 1.434 459 I HN 0.407 nan 8.210 nan 0.000 0.487 460 L N 3.856 125.068 121.223 -0.018 0.000 2.439 460 L HA 0.366 4.707 4.340 0.000 0.000 0.259 460 L C 0.276 177.156 176.870 0.018 0.000 1.129 460 L CA -0.630 54.218 54.840 0.013 0.000 0.803 460 L CB 0.827 42.898 42.059 0.021 0.000 1.161 460 L HN 0.425 nan 8.230 nan 0.000 0.462 461 D N 0.314 120.716 120.400 0.004 0.000 2.295 461 D HA 0.267 4.907 4.640 0.000 0.000 0.248 461 D C 0.664 176.901 176.300 -0.105 0.000 1.154 461 D CA -0.150 53.818 54.000 -0.053 0.000 0.857 461 D CB 1.941 42.719 40.800 -0.037 0.000 1.117 461 D HN 0.564 nan 8.370 nan 0.000 0.468 462 A N 3.940 126.640 122.820 -0.200 0.000 1.978 462 A HA -0.241 4.079 4.320 0.000 0.000 0.220 462 A C 1.922 179.474 177.584 -0.053 0.000 1.170 462 A CA 1.561 53.519 52.037 -0.132 0.000 0.636 462 A CB -0.397 18.552 19.000 -0.085 0.000 0.810 462 A HN 0.715 nan 8.150 nan 0.000 0.448 463 Q N -1.351 118.387 119.800 -0.104 0.000 2.123 463 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 463 Q C -0.134 175.831 176.000 -0.059 0.000 0.966 463 Q CA 1.309 57.052 55.803 -0.100 0.000 0.845 463 Q CB 0.261 28.939 28.738 -0.100 0.000 0.907 463 Q HN 0.565 nan 8.270 nan 0.000 0.439 464 D N -0.825 119.551 120.400 -0.039 0.000 2.364 464 D HA 0.073 4.714 4.640 0.000 0.000 0.251 464 D C 0.152 176.448 176.300 -0.006 0.000 1.282 464 D CA -0.275 53.714 54.000 -0.017 0.000 0.927 464 D CB 0.494 41.283 40.800 -0.019 0.000 1.267 464 D HN 0.211 nan 8.370 nan 0.000 0.531 465 I N 0.693 121.272 120.570 0.014 0.000 3.241 465 I HA 0.007 4.177 4.170 0.000 0.000 0.280 465 I C 1.248 177.363 176.117 -0.002 0.000 1.320 465 I CA 1.193 62.507 61.300 0.022 0.000 1.413 465 I CB -0.183 37.856 38.000 0.066 0.000 1.060 465 I HN 0.231 nan 8.210 nan 0.000 0.500 466 T N -1.546 113.000 114.554 -0.012 0.000 3.037 466 T HA 0.474 4.825 4.350 0.000 0.000 0.252 466 T C 1.127 175.809 174.700 -0.030 0.000 1.073 466 T CA 0.228 62.309 62.100 -0.031 0.000 1.091 466 T CB -0.249 68.602 68.868 -0.028 0.000 0.935 466 T HN 0.395 nan 8.240 nan 0.000 0.488 467 A N 3.012 125.821 122.820 -0.018 0.000 2.429 467 A HA 0.518 4.838 4.320 0.000 0.000 0.242 467 A C -2.039 175.538 177.584 -0.012 0.000 1.088 467 A CA -1.070 50.959 52.037 -0.014 0.000 0.784 467 A CB -0.623 18.371 19.000 -0.009 0.000 1.038 467 A HN 0.327 nan 8.150 nan 0.000 0.501 468 P HA 0.264 nan 4.420 nan 0.000 0.269 468 P C -0.446 176.858 177.300 0.007 0.000 1.217 468 P CA 0.392 63.490 63.100 -0.003 0.000 0.783 468 P CB 0.368 32.068 31.700 -0.000 0.000 0.898 469 A N 2.342 125.172 122.820 0.017 0.000 2.409 469 A HA 0.152 4.473 4.320 0.000 0.000 0.267 469 A C 1.456 179.051 177.584 0.018 0.000 1.127 469 A CA -0.300 51.754 52.037 0.027 0.000 0.795 469 A CB -0.802 18.227 19.000 0.049 0.000 1.061 469 A HN 0.588 nan 8.150 nan 0.000 0.502 470 I N 1.422 122.004 120.570 0.019 0.000 2.300 470 I HA -0.175 3.996 4.170 0.000 0.000 0.252 470 I C 1.269 177.379 176.117 -0.012 0.000 1.119 470 I CA 2.225 63.533 61.300 0.012 0.000 1.384 470 I CB -0.124 37.894 38.000 0.030 0.000 1.062 470 I HN 0.788 nan 8.210 nan 0.000 0.426 471 A N -1.146 121.663 122.820 -0.019 0.000 2.581 471 A HA 0.628 4.948 4.320 0.000 0.000 0.294 471 A C -0.656 176.919 177.584 -0.015 0.000 1.035 471 A CA -0.554 51.472 52.037 -0.018 0.000 0.684 471 A CB 0.854 19.834 19.000 -0.033 0.000 1.282 471 A HN -0.104 nan 8.150 nan 0.000 0.417 472 T N 2.098 116.650 114.554 -0.004 0.000 2.965 472 T HA 0.485 4.835 4.350 0.000 0.000 0.306 472 T C -1.096 173.600 174.700 -0.007 0.000 0.991 472 T CA -0.313 61.781 62.100 -0.010 0.000 1.001 472 T CB 0.517 69.388 68.868 0.005 0.000 0.984 472 T HN 0.458 nan 8.240 nan 0.000 0.446 473 L N 4.068 125.283 121.223 -0.012 0.000 2.325 473 L HA 0.341 4.681 4.340 0.000 0.000 0.284 473 L C 0.655 177.518 176.870 -0.012 0.000 1.089 473 L CA -0.009 54.843 54.840 0.020 0.000 0.836 473 L CB -0.144 41.959 42.059 0.073 0.000 1.184 473 L HN 0.424 nan 8.230 nan 0.000 0.444 474 K N 5.449 125.834 120.400 -0.026 0.000 2.268 474 K HA 0.434 4.754 4.320 0.000 0.000 0.276 474 K C -0.489 176.033 176.600 -0.130 0.000 1.080 474 K CA -0.497 55.744 56.287 -0.077 0.000 0.910 474 K CB 0.908 33.370 32.500 -0.064 0.000 1.163 474 K HN 0.434 nan 8.250 nan 0.000 0.465 475 L N 3.138 124.217 121.223 -0.239 0.000 2.452 475 L HA 0.064 4.404 4.340 0.000 0.000 0.267 475 L C 1.319 177.915 176.870 -0.457 0.000 1.188 475 L CA -0.144 54.433 54.840 -0.440 0.000 0.821 475 L CB 0.318 41.868 42.059 -0.848 0.000 1.102 475 L HN 0.589 nan 8.230 nan 0.000 0.470 476 K N 1.404 121.512 120.400 -0.486 0.000 2.522 476 K HA 0.085 4.405 4.320 0.000 0.000 0.194 476 K C 0.130 176.555 176.600 -0.293 0.000 1.026 476 K CA 0.199 56.282 56.287 -0.341 0.000 1.119 476 K CB -0.319 31.986 32.500 -0.325 0.000 0.856 476 K HN 0.677 nan 8.250 nan 0.000 0.513 477 H N -1.343 117.462 119.070 -0.441 0.000 2.950 477 H HA 0.202 4.758 4.556 0.000 0.000 0.272 477 H C -1.130 174.046 175.328 -0.252 0.000 1.495 477 H CA -1.034 54.813 56.048 -0.336 0.000 1.183 477 H CB 0.457 29.868 29.762 -0.584 0.000 1.867 477 H HN 0.146 nan 8.280 nan 0.000 0.597 478 H N 0.422 119.364 119.070 -0.212 0.000 2.567 478 H HA 0.607 5.163 4.556 0.000 0.000 0.345 478 H C -1.116 174.186 175.328 -0.043 0.000 1.169 478 H CA -0.964 54.955 56.048 -0.215 0.000 1.227 478 H CB 1.916 31.452 29.762 -0.377 0.000 1.607 478 H HN 0.439 nan 8.280 nan 0.000 0.534 479 I N 3.154 123.543 120.570 -0.302 0.000 2.389 479 I HA 0.237 4.407 4.170 0.000 0.000 0.288 479 I C -2.362 173.532 176.117 -0.372 0.000 0.999 479 I CA -2.217 58.904 61.300 -0.298 0.000 1.129 479 I CB 2.017 39.982 38.000 -0.059 0.000 1.288 479 I HN 0.411 nan 8.210 nan 0.000 0.444 480 P HA -0.033 nan 4.420 nan 0.000 0.266 480 P C -0.919 176.241 177.300 -0.234 0.000 1.195 480 P CA -0.019 62.896 63.100 -0.309 0.000 0.768 480 P CB 0.111 31.769 31.700 -0.070 0.000 0.838 481 Y N 3.194 123.336 120.300 -0.263 0.000 2.787 481 Y HA -0.113 4.437 4.550 0.000 0.000 0.400 481 Y C -0.918 174.976 175.900 -0.011 0.000 1.388 481 Y CA -1.167 56.814 58.100 -0.198 0.000 1.814 481 Y CB -1.168 37.036 38.460 -0.426 0.000 1.241 481 Y HN 0.373 nan 8.280 nan 0.000 0.483 482 P HA 0.111 nan 4.420 nan 0.000 0.286 482 P C 0.070 177.418 177.300 0.080 0.000 1.293 482 P CA -0.095 63.056 63.100 0.084 0.000 0.770 482 P CB 1.507 33.224 31.700 0.028 0.000 1.206 483 L N -1.170 120.077 121.223 0.040 0.000 2.644 483 L HA 0.306 4.646 4.340 0.000 0.000 0.213 483 L C 1.098 177.832 176.870 -0.227 0.000 1.622 483 L CA -0.558 54.265 54.840 -0.029 0.000 2.969 483 L CB -0.367 41.755 42.059 0.105 0.000 2.760 483 L HN 0.318 nan 8.230 nan 0.000 0.871 484 H N -0.417 118.710 119.070 0.095 0.000 2.472 484 H HA 0.526 5.082 4.556 0.000 0.000 0.335 484 H C -0.449 174.904 175.328 0.042 0.000 1.136 484 H CA -0.004 56.071 56.048 0.045 0.000 1.264 484 H CB 1.511 31.280 29.762 0.011 0.000 1.486 484 H HN 0.514 nan 8.280 nan 0.000 0.517 485 G N -0.157 108.761 108.800 0.195 0.000 3.086 485 G HA2 0.521 4.481 3.960 0.000 0.000 0.282 485 G HA3 0.521 4.481 3.960 0.000 0.000 0.282 485 G C -1.127 173.901 174.900 0.213 0.000 1.343 485 G CA -0.542 44.671 45.100 0.187 0.000 0.895 485 G HN 0.706 nan 8.290 nan 0.000 0.557 486 S N -1.482 114.377 115.700 0.265 0.000 2.556 486 S HA 0.422 4.892 4.470 0.000 0.000 0.280 486 S C -1.772 173.053 174.600 0.375 0.000 1.141 486 S CA -0.725 57.654 58.200 0.298 0.000 0.883 486 S CB 1.356 64.715 63.200 0.265 0.000 1.103 486 S HN 1.123 nan 8.310 nan 0.000 0.453 487 W N 3.785 125.189 121.300 0.175 0.000 2.316 487 W HA 0.635 5.295 4.660 0.000 0.000 0.308 487 W C -0.598 176.030 176.519 0.182 0.000 1.106 487 W CA -0.553 56.872 57.345 0.134 0.000 1.262 487 W CB 1.347 30.849 29.460 0.069 0.000 1.233 487 W HN 1.027 nan 8.180 nan 0.000 0.447 488 A N 6.138 128.700 122.820 -0.430 0.000 2.774 488 A HA 0.182 4.502 4.320 0.000 0.000 0.326 488 A C 0.026 177.165 177.584 -0.742 0.000 1.478 488 A CA -0.422 51.425 52.037 -0.316 0.000 1.099 488 A CB 0.131 19.126 19.000 -0.010 0.000 1.148 488 A HN 0.755 nan 8.150 nan 0.000 0.519 489 Q N 1.516 120.937 119.800 -0.633 0.000 2.361 489 Q HA 0.240 4.580 4.340 0.000 0.000 0.276 489 Q C 0.297 176.209 176.000 -0.147 0.000 1.022 489 Q CA 0.600 56.194 55.803 -0.349 0.000 0.898 489 Q CB 0.512 29.330 28.738 0.134 0.000 1.246 489 Q HN 0.639 nan 8.270 nan 0.000 0.410 490 T N 0.000 114.509 114.554 -0.075 0.000 3.816 490 T HA 0.000 4.350 4.350 0.000 0.000 0.228 490 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 490 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 490 T HN 0.000 nan 8.240 nan 0.000 0.658