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 3k8l_1_A DATA FIRST_RESID 44 DATA SEQUENCE WTALTASPDT WDETKRADIS YQLLLYSFAD SDGDGYGDLN GVTQKLDYLN DATA SEQUENCE QLGVKALWLS PIHPCMSYHG YDVTDYTKVN PQLGTESDFD RLVTEAHNRG DATA SEQUENCE IKIYLDYVMN HTGTAHPWFT EASSSSESPY RNYYSFSEDP KTDIAAGKIA DATA SEQUENCE MITQEGAAGY NAAEWFQVSD ETAAVKGLLK FTLDWSNAPS PILVVSTGTK DATA SEQUENCE ADEDNPDTGT DNAKYLYYGE DICKKFYDKG NNIYELTVDF ESTWGLLIRT DATA SEQUENCE SNASFWPSGT KYGASSSSEK LALNKDFKLT NAGNPANIMF DSQQITYFHS DATA SEQUENCE HFCTDWFADL NYGPVDQAGE SPAYQAIADA AKGWIARGVD GLRLDAVKHI DATA SEQUENCE YHSETSEENP RFLKMFYEDM NAYYKQKGHT DDFYMIGEVL SEYDKVAPYY DATA SEQUENCE KGLPALFEFS FWYRLEWGIN NSTGCYFAKD ILSYQQKYAN YRSDYIEATK DATA SEQUENCE LSNHNEDRTS SKLGKSADKC KLAAAVLLTS AGHPYIYYGE ELGLYGTKDN DATA SEQUENCE GDEYVRSPML WGDSYTTNYT DKTDATVSKN VKTVADQQAD THSLLNIYFS DATA SEQUENCE LTRLRNTYPA LAEGNMTKHS VYNESQEKDY KPIAAWYMTK DNEKLLVIHN DATA SEQUENCE FGGTAMQLPL TDKIEKVLFV NGETQQNTDS DSYTLKLGGY ASVVFKLGN 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 44 W HA 0.000 nan 4.660 nan 0.000 0.303 44 W C 0.000 176.500 176.519 -0.031 0.000 1.175 44 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 44 W CB 0.000 29.437 29.460 -0.039 0.000 1.126 45 T N 2.065 116.765 114.554 0.243 0.000 2.888 45 T HA 0.715 5.064 4.350 -0.002 0.000 0.284 45 T C 0.321 175.098 174.700 0.128 0.000 1.017 45 T CA -0.500 61.684 62.100 0.141 0.000 1.022 45 T CB 1.600 70.523 68.868 0.090 0.000 1.013 45 T HN 0.414 nan 8.240 nan 0.000 0.465 46 A N 2.878 125.747 122.820 0.082 0.000 2.407 46 A HA 0.579 4.898 4.320 -0.002 0.000 0.248 46 A C 0.099 177.719 177.584 0.061 0.000 1.082 46 A CA -0.444 51.624 52.037 0.052 0.000 0.785 46 A CB -0.095 18.922 19.000 0.028 0.000 1.020 46 A HN 0.822 nan 8.150 nan 0.000 0.489 47 L N 1.336 122.587 121.223 0.047 0.000 2.375 47 L HA 0.427 4.766 4.340 -0.002 0.000 0.271 47 L C 0.157 177.038 176.870 0.019 0.000 1.107 47 L CA -0.244 54.633 54.840 0.061 0.000 0.806 47 L CB 1.327 43.423 42.059 0.060 0.000 1.146 47 L HN 0.672 nan 8.230 nan 0.000 0.447 48 T N 1.604 116.178 114.554 0.034 0.000 2.812 48 T HA 0.543 4.892 4.350 -0.002 0.000 0.282 48 T C -0.121 174.585 174.700 0.010 0.000 0.990 48 T CA -0.490 61.619 62.100 0.014 0.000 0.960 48 T CB 1.714 70.602 68.868 0.032 0.000 0.948 48 T HN 0.673 nan 8.240 nan 0.000 0.438 49 A N 2.607 125.415 122.820 -0.019 0.000 2.328 49 A HA 0.635 4.954 4.320 -0.002 0.000 0.284 49 A C 0.581 178.186 177.584 0.035 0.000 1.160 49 A CA -0.656 51.375 52.037 -0.009 0.000 0.818 49 A CB 0.228 19.198 19.000 -0.049 0.000 1.087 49 A HN 0.914 nan 8.150 nan 0.000 0.504 50 S N 2.565 118.301 115.700 0.061 0.000 2.359 50 S HA 0.440 4.909 4.470 -0.002 0.000 0.148 50 S C -2.626 172.050 174.600 0.126 0.000 1.610 50 S CA -0.950 57.300 58.200 0.084 0.000 1.274 50 S CB 0.447 63.692 63.200 0.075 0.000 1.380 50 S HN 0.589 nan 8.310 nan 0.000 0.380 51 P HA 0.330 nan 4.420 nan 0.000 0.274 51 P C -0.660 176.783 177.300 0.238 0.000 1.237 51 P CA -0.101 63.162 63.100 0.272 0.000 0.793 51 P CB 0.663 32.538 31.700 0.293 0.000 0.977 52 D N 0.561 121.122 120.400 0.268 0.000 2.382 52 D HA 0.065 4.704 4.640 -0.002 0.000 0.240 52 D C 0.298 176.656 176.300 0.096 0.000 1.146 52 D CA 0.604 54.670 54.000 0.110 0.000 0.897 52 D CB 0.221 41.013 40.800 -0.014 0.000 1.197 52 D HN 0.257 nan 8.370 nan 0.000 0.432 53 T N 1.374 115.975 114.554 0.078 0.000 2.916 53 T HA -0.037 4.312 4.350 -0.002 0.000 0.303 53 T C 0.054 174.834 174.700 0.133 0.000 1.025 53 T CA -0.245 61.915 62.100 0.100 0.000 1.142 53 T CB 0.259 69.163 68.868 0.060 0.000 0.947 53 T HN 0.260 nan 8.240 nan 0.000 0.544 54 W N 4.792 126.072 121.300 -0.033 0.000 2.356 54 W HA 0.234 4.893 4.660 -0.002 0.000 0.311 54 W C 0.517 177.007 176.519 -0.048 0.000 1.328 54 W CA -1.623 55.692 57.345 -0.050 0.000 1.251 54 W CB 0.088 29.530 29.460 -0.031 0.000 1.280 54 W HN 0.761 nan 8.180 nan 0.000 0.524 55 D N 2.759 122.958 120.400 -0.335 0.000 2.378 55 D HA -0.157 4.482 4.640 -0.002 0.000 0.227 55 D C 0.213 176.038 176.300 -0.791 0.000 1.012 55 D CA 0.770 54.516 54.000 -0.423 0.000 0.905 55 D CB -0.283 40.365 40.800 -0.253 0.000 0.895 55 D HN 0.705 nan 8.370 nan 0.000 0.532 56 E N -1.830 117.291 120.200 -1.799 0.000 3.303 56 E HA -0.136 4.212 4.350 -0.002 0.000 0.302 56 E C -0.697 175.174 176.600 -1.215 0.000 0.902 56 E CA 0.742 55.760 56.400 -2.304 0.000 1.042 56 E CB -2.337 26.718 29.700 -1.075 0.000 1.528 56 E HN 0.269 nan 8.360 nan 0.000 0.424 57 T N 1.386 115.507 114.554 -0.722 0.000 2.743 57 T HA 0.228 4.577 4.350 -0.002 0.000 0.292 57 T C 0.197 175.088 174.700 0.318 0.000 0.972 57 T CA -0.527 61.508 62.100 -0.107 0.000 0.967 57 T CB 0.817 69.641 68.868 -0.073 0.000 0.926 57 T HN 0.041 nan 8.240 nan 0.000 0.459 58 K N 3.808 124.396 120.400 0.312 0.000 2.054 58 K HA 0.112 4.431 4.320 -0.002 0.000 0.242 58 K C 1.369 178.067 176.600 0.164 0.000 1.157 58 K CA -0.103 56.372 56.287 0.312 0.000 1.079 58 K CB 0.346 32.967 32.500 0.202 0.000 1.331 58 K HN 0.447 nan 8.250 nan 0.000 0.317 59 R N 0.989 121.592 120.500 0.172 0.000 2.115 59 R HA -0.041 4.298 4.340 -0.002 0.000 0.226 59 R C 0.932 177.254 176.300 0.036 0.000 1.100 59 R CA 0.639 56.793 56.100 0.091 0.000 0.980 59 R CB 0.006 30.363 30.300 0.095 0.000 0.875 59 R HN 0.434 nan 8.270 nan 0.000 0.445 60 A N 1.221 124.051 122.820 0.017 0.000 2.287 60 A HA 0.121 4.439 4.320 -0.002 0.000 0.273 60 A C -0.697 176.852 177.584 -0.058 0.000 1.091 60 A CA -0.354 51.658 52.037 -0.041 0.000 0.817 60 A CB 0.575 19.545 19.000 -0.049 0.000 1.069 60 A HN 0.078 nan 8.150 nan 0.000 0.492 61 D N 0.603 120.928 120.400 -0.125 0.000 2.460 61 D HA 0.456 5.095 4.640 -0.002 0.000 0.268 61 D C -0.853 175.406 176.300 -0.069 0.000 1.153 61 D CA 0.028 53.976 54.000 -0.087 0.000 0.929 61 D CB -0.179 40.563 40.800 -0.098 0.000 1.015 61 D HN 0.367 nan 8.370 nan 0.000 0.502 62 I N 1.733 122.262 120.570 -0.068 0.000 2.336 62 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 62 I C 0.185 176.220 176.117 -0.136 0.000 0.991 62 I CA -0.504 60.754 61.300 -0.071 0.000 1.227 62 I CB 1.665 39.649 38.000 -0.026 0.000 1.366 62 I HN 0.137 nan 8.210 nan 0.000 0.466 63 S N 4.875 120.408 115.700 -0.279 0.000 2.578 63 S HA 0.515 4.984 4.470 -0.002 0.000 0.301 63 S C -1.172 173.377 174.600 -0.084 0.000 1.091 63 S CA -0.548 57.420 58.200 -0.388 0.000 1.032 63 S CB 1.712 64.226 63.200 -1.144 0.000 1.064 63 S HN 0.450 nan 8.310 nan 0.000 0.508 64 Y N 2.139 122.390 120.300 -0.081 0.000 2.331 64 Y HA 0.375 4.925 4.550 -0.001 0.000 0.334 64 Y C -0.225 175.737 175.900 0.102 0.000 0.960 64 Y CA -0.454 57.668 58.100 0.036 0.000 1.130 64 Y CB 1.056 39.506 38.460 -0.018 0.000 1.164 64 Y HN 0.619 nan 8.280 nan 0.000 0.458 65 Q N 6.755 126.520 119.800 -0.058 0.000 2.278 65 Q HA 0.570 4.909 4.340 -0.002 0.000 0.257 65 Q C -1.805 174.018 176.000 -0.294 0.000 0.928 65 Q CA -0.923 54.782 55.803 -0.163 0.000 0.932 65 Q CB 0.902 29.496 28.738 -0.239 0.000 1.221 65 Q HN 0.746 nan 8.270 nan 0.000 0.434 66 L N 1.208 122.209 121.223 -0.369 0.000 2.350 66 L HA 0.633 4.972 4.340 -0.002 0.000 0.260 66 L C -1.782 174.745 176.870 -0.573 0.000 1.015 66 L CA -1.091 53.483 54.840 -0.443 0.000 0.821 66 L CB 1.193 42.874 42.059 -0.630 0.000 1.370 66 L HN 0.411 nan 8.230 nan 0.000 0.416 67 L N 2.567 123.336 121.223 -0.757 0.000 2.276 67 L HA 0.445 4.783 4.340 -0.002 0.000 0.286 67 L C 1.010 177.346 176.870 -0.890 0.000 1.024 67 L CA -0.026 54.268 54.840 -0.910 0.000 0.826 67 L CB 1.036 42.429 42.059 -1.109 0.000 1.211 67 L HN 0.777 nan 8.230 nan 0.000 0.422 68 L N 2.854 123.717 121.223 -0.600 0.000 2.089 68 L HA -0.306 4.033 4.340 -0.002 0.000 0.213 68 L C 1.943 178.632 176.870 -0.301 0.000 1.079 68 L CA 1.906 56.562 54.840 -0.307 0.000 0.758 68 L CB -0.607 41.380 42.059 -0.120 0.000 0.891 68 L HN 0.758 nan 8.230 nan 0.000 0.433 69 Y N -1.572 118.536 120.300 -0.319 0.000 2.373 69 Y HA -0.066 4.483 4.550 -0.002 0.000 0.293 69 Y C 2.452 177.876 175.900 -0.793 0.000 1.129 69 Y CA 0.700 58.399 58.100 -0.668 0.000 1.226 69 Y CB -0.866 37.134 38.460 -0.766 0.000 1.000 69 Y HN 0.180 nan 8.280 nan 0.000 0.549 70 S N -1.965 113.271 115.700 -0.775 0.000 2.559 70 S HA 0.134 4.602 4.470 -0.002 0.000 0.226 70 S C 1.156 175.578 174.600 -0.297 0.000 1.000 70 S CA -0.517 57.403 58.200 -0.467 0.000 0.948 70 S CB -0.824 62.158 63.200 -0.363 0.000 0.870 70 S HN 0.347 nan 8.310 nan 0.000 0.497 71 F N 3.143 122.824 119.950 -0.448 0.000 2.049 71 F HA 0.582 5.108 4.527 -0.002 0.000 0.288 71 F C 0.876 176.782 175.800 0.177 0.000 1.141 71 F CA 0.763 58.620 58.000 -0.238 0.000 1.165 71 F CB -0.421 38.441 39.000 -0.230 0.000 1.012 71 F HN 0.327 nan 8.300 nan 0.000 0.475 72 A N 0.075 122.968 122.820 0.122 0.000 2.437 72 A HA 0.439 4.758 4.320 -0.002 0.000 0.293 72 A C -1.856 175.811 177.584 0.138 0.000 1.038 72 A CA -0.529 51.567 52.037 0.097 0.000 0.708 72 A CB 0.769 19.668 19.000 -0.168 0.000 1.251 72 A HN 0.236 nan 8.150 nan 0.000 0.409 73 D N 1.624 122.104 120.400 0.134 0.000 2.274 73 D HA 0.448 5.087 4.640 -0.002 0.000 0.239 73 D C 1.121 177.419 176.300 -0.003 0.000 1.104 73 D CA 0.513 54.560 54.000 0.077 0.000 0.840 73 D CB 1.434 42.267 40.800 0.054 0.000 1.100 73 D HN 0.396 nan 8.370 nan 0.000 0.477 74 S N 1.915 117.622 115.700 0.011 0.000 2.502 74 S HA 0.009 4.478 4.470 -0.002 0.000 0.215 74 S C 0.510 175.044 174.600 -0.109 0.000 1.009 74 S CA -0.059 58.096 58.200 -0.075 0.000 0.908 74 S CB 0.013 63.253 63.200 0.066 0.000 0.801 74 S HN 0.487 nan 8.310 nan 0.000 0.505 75 D N 0.068 120.438 120.400 -0.051 0.000 2.538 75 D HA 0.382 5.021 4.640 -0.002 0.000 0.231 75 D C 1.151 177.427 176.300 -0.040 0.000 1.229 75 D CA 0.094 54.068 54.000 -0.042 0.000 0.828 75 D CB -0.254 40.543 40.800 -0.005 0.000 1.035 75 D HN 0.376 nan 8.370 nan 0.000 0.495 76 G N 1.883 110.647 108.800 -0.060 0.000 2.187 76 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.261 76 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.261 76 G C 0.497 175.398 174.900 0.001 0.000 1.000 76 G CA 0.657 45.732 45.100 -0.041 0.000 0.718 76 G HN 0.557 nan 8.290 nan 0.000 0.519 77 D N -1.005 119.415 120.400 0.034 0.000 2.339 77 D HA 0.376 5.015 4.640 -0.002 0.000 0.217 77 D C 1.827 178.190 176.300 0.104 0.000 1.050 77 D CA 0.482 54.517 54.000 0.058 0.000 0.856 77 D CB -0.502 40.335 40.800 0.061 0.000 0.922 77 D HN 1.451 nan 8.370 nan 0.000 0.518 78 G N -0.445 108.416 108.800 0.100 0.000 2.184 78 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.264 78 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.264 78 G C -0.314 174.710 174.900 0.207 0.000 0.975 78 G CA 0.347 45.522 45.100 0.125 0.000 0.642 78 G HN 0.472 nan 8.290 nan 0.000 0.536 79 Y N 1.457 121.809 120.300 0.087 0.000 2.335 79 Y HA 0.550 5.098 4.550 -0.003 0.000 0.338 79 Y C 1.071 177.027 175.900 0.093 0.000 0.977 79 Y CA -0.098 58.072 58.100 0.116 0.000 1.114 79 Y CB 1.394 39.914 38.460 0.101 0.000 1.182 79 Y HN 0.357 nan 8.280 nan 0.000 0.463 80 G N 3.444 112.193 108.800 -0.085 0.000 2.647 80 G HA2 0.325 4.284 3.960 -0.002 0.000 0.234 80 G HA3 0.325 4.284 3.960 -0.002 0.000 0.234 80 G C -1.058 173.914 174.900 0.121 0.000 1.252 80 G CA 0.233 45.335 45.100 0.003 0.000 0.846 80 G HN 0.797 nan 8.290 nan 0.000 0.589 81 D N -0.951 119.522 120.400 0.121 0.000 2.665 81 D HA 0.233 4.872 4.640 -0.002 0.000 0.287 81 D C 1.023 177.392 176.300 0.115 0.000 1.266 81 D CA -0.939 53.141 54.000 0.132 0.000 0.830 81 D CB 0.616 41.495 40.800 0.132 0.000 1.356 81 D HN 0.193 nan 8.370 nan 0.000 0.437 82 L N -0.193 121.096 121.223 0.111 0.000 2.017 82 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 82 L C 1.685 178.606 176.870 0.085 0.000 1.073 82 L CA 1.208 56.112 54.840 0.106 0.000 0.745 82 L CB -0.609 41.535 42.059 0.141 0.000 0.894 82 L HN 0.454 nan 8.230 nan 0.000 0.432 83 N N 0.364 119.114 118.700 0.083 0.000 2.272 83 N HA -0.136 4.603 4.740 -0.002 0.000 0.185 83 N C 1.804 177.363 175.510 0.081 0.000 1.014 83 N CA 1.374 54.464 53.050 0.067 0.000 0.870 83 N CB -0.557 37.968 38.487 0.063 0.000 0.975 83 N HN 0.396 nan 8.380 nan 0.000 0.433 84 G N 0.452 109.319 108.800 0.112 0.000 2.402 84 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.216 84 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.216 84 G C 1.699 176.647 174.900 0.080 0.000 1.162 84 G CA 0.628 45.805 45.100 0.128 0.000 0.777 84 G HN 0.191 nan 8.290 nan 0.000 0.539 85 V N 1.024 121.028 119.914 0.149 0.000 2.261 85 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 85 V C 3.156 179.279 176.094 0.049 0.000 1.047 85 V CA 2.373 64.770 62.300 0.162 0.000 1.015 85 V CB -1.046 30.802 31.823 0.043 0.000 0.642 85 V HN 0.375 nan 8.190 nan 0.000 0.446 86 T N -0.401 114.159 114.554 0.011 0.000 2.665 86 T HA -0.301 4.048 4.350 -0.002 0.000 0.268 86 T C 1.768 176.441 174.700 -0.045 0.000 1.035 86 T CA 1.711 63.797 62.100 -0.023 0.000 1.151 86 T CB -0.330 68.525 68.868 -0.020 0.000 0.862 86 T HN 0.526 nan 8.240 nan 0.000 0.438 87 Q N 0.030 119.793 119.800 -0.061 0.000 2.515 87 Q HA 0.054 4.393 4.340 -0.002 0.000 0.212 87 Q C 1.233 177.058 176.000 -0.293 0.000 0.970 87 Q CA 0.566 56.289 55.803 -0.133 0.000 0.941 87 Q CB 0.247 28.947 28.738 -0.064 0.000 0.998 87 Q HN 0.150 nan 8.270 nan 0.000 0.518 88 K N -0.330 119.936 120.400 -0.222 0.000 2.469 88 K HA 0.184 4.503 4.320 -0.002 0.000 0.204 88 K C 1.035 177.649 176.600 0.023 0.000 1.047 88 K CA -0.037 56.117 56.287 -0.222 0.000 1.072 88 K CB 0.677 32.989 32.500 -0.313 0.000 0.863 88 K HN 0.203 nan 8.250 nan 0.000 0.530 89 L N 0.766 121.982 121.223 -0.012 0.000 2.131 89 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 89 L C 1.374 178.242 176.870 -0.004 0.000 1.092 89 L CA 1.272 56.108 54.840 -0.006 0.000 0.759 89 L CB -0.118 41.922 42.059 -0.032 0.000 0.903 89 L HN 0.100 nan 8.230 nan 0.000 0.435 90 D N -1.034 119.362 120.400 -0.006 0.000 2.144 90 D HA -0.223 4.416 4.640 -0.002 0.000 0.200 90 D C 1.843 178.150 176.300 0.012 0.000 0.978 90 D CA 1.078 55.072 54.000 -0.010 0.000 0.833 90 D CB -0.128 40.661 40.800 -0.018 0.000 0.961 90 D HN 0.341 nan 8.370 nan 0.000 0.470 91 Y N 1.557 121.840 120.300 -0.029 0.000 2.145 91 Y HA -0.147 4.401 4.550 -0.002 0.000 0.286 91 Y C 2.091 178.026 175.900 0.059 0.000 1.145 91 Y CA 1.348 59.481 58.100 0.054 0.000 1.148 91 Y CB -0.440 38.103 38.460 0.139 0.000 0.981 91 Y HN -0.111 nan 8.280 nan 0.000 0.507 92 L N 0.342 121.532 121.223 -0.055 0.000 2.201 92 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 92 L C 2.340 179.090 176.870 -0.200 0.000 1.105 92 L CA 1.566 56.265 54.840 -0.235 0.000 0.775 92 L CB -0.652 41.305 42.059 -0.169 0.000 0.913 92 L HN 0.380 nan 8.230 nan 0.000 0.440 93 N N -0.328 118.299 118.700 -0.121 0.000 2.309 93 N HA -0.189 4.550 4.740 -0.002 0.000 0.182 93 N C 1.824 177.277 175.510 -0.094 0.000 1.018 93 N CA 0.506 53.511 53.050 -0.075 0.000 0.876 93 N CB 0.165 38.629 38.487 -0.038 0.000 0.972 93 N HN 0.436 nan 8.380 nan 0.000 0.434 94 Q N 0.252 119.937 119.800 -0.192 0.000 2.226 94 Q HA -0.059 4.280 4.340 -0.002 0.000 0.204 94 Q C 1.666 177.534 176.000 -0.220 0.000 0.975 94 Q CA 0.773 56.385 55.803 -0.318 0.000 0.866 94 Q CB 0.118 28.492 28.738 -0.606 0.000 0.915 94 Q HN 0.438 nan 8.270 nan 0.000 0.440 95 L N -0.619 120.547 121.223 -0.094 0.000 2.610 95 L HA 0.062 4.401 4.340 -0.002 0.000 0.232 95 L C 1.060 177.917 176.870 -0.023 0.000 1.149 95 L CA 0.325 55.196 54.840 0.051 0.000 0.872 95 L CB -0.205 41.858 42.059 0.007 0.000 0.992 95 L HN 0.412 nan 8.230 nan 0.000 0.447 96 G N 0.817 109.577 108.800 -0.068 0.000 2.203 96 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.263 96 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.263 96 G C 0.426 175.308 174.900 -0.030 0.000 1.012 96 G CA 0.417 45.478 45.100 -0.064 0.000 0.749 96 G HN 0.320 nan 8.290 nan 0.000 0.512 97 V N -2.404 117.490 119.914 -0.033 0.000 2.811 97 V HA 0.625 4.743 4.120 -0.002 0.000 0.302 97 V C 1.263 177.329 176.094 -0.048 0.000 1.063 97 V CA 0.749 63.028 62.300 -0.035 0.000 1.088 97 V CB 1.654 33.458 31.823 -0.032 0.000 0.982 97 V HN 0.299 nan 8.190 nan 0.000 0.485 98 K N 2.360 122.717 120.400 -0.072 0.000 2.358 98 K HA 0.633 4.951 4.320 -0.002 0.000 0.200 98 K C 0.252 176.749 176.600 -0.172 0.000 1.030 98 K CA 0.526 56.764 56.287 -0.082 0.000 1.097 98 K CB 0.536 33.004 32.500 -0.055 0.000 0.862 98 K HN 1.131 nan 8.250 nan 0.000 0.534 99 A N 0.699 123.381 122.820 -0.231 0.000 2.594 99 A HA 0.543 4.862 4.320 -0.002 0.000 0.296 99 A C -2.179 175.229 177.584 -0.294 0.000 1.061 99 A CA -0.780 51.002 52.037 -0.424 0.000 0.689 99 A CB 1.204 19.699 19.000 -0.841 0.000 1.280 99 A HN 0.069 nan 8.150 nan 0.000 0.406 100 L N 1.497 122.547 121.223 -0.289 0.000 2.333 100 L HA 0.660 4.999 4.340 -0.002 0.000 0.280 100 L C -0.931 175.979 176.870 0.067 0.000 1.004 100 L CA -0.144 54.658 54.840 -0.064 0.000 0.820 100 L CB 1.502 43.516 42.059 -0.076 0.000 1.247 100 L HN 0.785 nan 8.230 nan 0.000 0.416 101 W N 6.809 128.148 121.300 0.065 0.000 2.329 101 W HA 0.628 5.286 4.660 -0.003 0.000 0.312 101 W C -1.624 174.949 176.519 0.090 0.000 1.054 101 W CA -1.398 56.068 57.345 0.202 0.000 1.245 101 W CB 0.441 30.154 29.460 0.422 0.000 1.255 101 W HN 0.330 nan 8.180 nan 0.000 0.436 102 L N 6.224 127.624 121.223 0.295 0.000 2.343 102 L HA 0.429 4.768 4.340 -0.002 0.000 0.275 102 L C 1.228 178.074 176.870 -0.039 0.000 1.056 102 L CA -0.963 53.869 54.840 -0.014 0.000 0.804 102 L CB 1.168 43.244 42.059 0.027 0.000 1.203 102 L HN 0.594 nan 8.230 nan 0.000 0.440 103 S N 1.300 116.863 115.700 -0.228 0.000 2.596 103 S HA 0.260 4.728 4.470 -0.002 0.000 0.260 103 S C -2.474 172.045 174.600 -0.134 0.000 1.336 103 S CA -1.191 56.897 58.200 -0.186 0.000 0.993 103 S CB -0.084 62.984 63.200 -0.221 0.000 0.923 103 S HN 0.384 nan 8.310 nan 0.000 0.567 104 P HA 0.078 nan 4.420 nan 0.000 0.256 104 P C 0.113 177.242 177.300 -0.286 0.000 1.173 104 P CA 0.388 63.330 63.100 -0.263 0.000 0.768 104 P CB 0.102 31.574 31.700 -0.380 0.000 0.758 105 I N 2.797 123.067 120.570 -0.500 0.000 3.793 105 I HA 0.006 4.175 4.170 -0.002 0.000 0.315 105 I C 0.365 176.191 176.117 -0.485 0.000 1.275 105 I CA -0.048 60.955 61.300 -0.496 0.000 1.214 105 I CB 0.032 37.656 38.000 -0.626 0.000 1.018 105 I HN 0.429 nan 8.210 nan 0.000 0.439 106 H N 0.720 119.689 119.070 -0.169 0.000 2.508 106 H HA 0.338 4.893 4.556 -0.002 0.000 0.358 106 H C -2.346 172.910 175.328 -0.120 0.000 1.212 106 H CA -2.018 53.954 56.048 -0.127 0.000 1.356 106 H CB -0.294 29.354 29.762 -0.191 0.000 1.525 106 H HN -0.047 nan 8.280 nan 0.000 0.578 107 P HA -0.031 nan 4.420 nan 0.000 0.265 107 P C -0.615 176.642 177.300 -0.072 0.000 1.193 107 P CA 0.181 63.259 63.100 -0.037 0.000 0.765 107 P CB 0.371 32.034 31.700 -0.062 0.000 0.823 108 C N 1.627 120.891 119.300 -0.059 0.000 3.275 108 C HA 0.527 4.986 4.460 -0.002 0.000 0.373 108 C C 1.220 176.202 174.990 -0.013 0.000 1.934 108 C CA -0.603 58.386 59.018 -0.049 0.000 1.228 108 C CB 0.644 28.354 27.740 -0.050 0.000 2.317 108 C HN 0.416 nan 8.230 nan 0.000 0.437 109 M N 0.955 120.585 119.600 0.050 0.000 2.730 109 M HA 0.209 4.688 4.480 -0.002 0.000 0.258 109 M C 0.654 177.070 176.300 0.194 0.000 1.279 109 M CA 0.823 56.202 55.300 0.132 0.000 1.183 109 M CB 0.143 32.880 32.600 0.229 0.000 1.291 109 M HN 0.710 nan 8.290 nan 0.000 0.518 110 S N -0.786 114.929 115.700 0.025 0.000 2.664 110 S HA 0.244 4.713 4.470 -0.002 0.000 0.304 110 S C 0.278 174.652 174.600 -0.378 0.000 1.099 110 S CA -0.789 57.267 58.200 -0.239 0.000 1.003 110 S CB 1.022 63.761 63.200 -0.768 0.000 1.092 110 S HN 0.421 nan 8.310 nan 0.000 0.525 111 Y N 1.615 121.717 120.300 -0.329 0.000 2.224 111 Y HA -0.221 4.327 4.550 -0.003 0.000 0.289 111 Y C 2.066 177.669 175.900 -0.495 0.000 1.146 111 Y CA 2.180 60.099 58.100 -0.301 0.000 1.182 111 Y CB -1.164 37.162 38.460 -0.224 0.000 0.983 111 Y HN 0.916 nan 8.280 nan 0.000 0.524 112 H N -0.891 117.355 119.070 -1.374 0.000 2.545 112 H HA 0.228 4.783 4.556 -0.002 0.000 0.282 112 H C 1.998 177.132 175.328 -0.323 0.000 1.020 112 H CA 0.205 55.737 56.048 -0.860 0.000 1.243 112 H CB -0.825 28.555 29.762 -0.636 0.000 1.377 112 H HN 0.510 nan 8.280 nan 0.000 0.581 113 G N -0.289 108.366 108.800 -0.242 0.000 2.184 113 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.264 113 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.264 113 G C 0.520 175.345 174.900 -0.126 0.000 0.975 113 G CA 0.539 45.545 45.100 -0.157 0.000 0.642 113 G HN 0.553 nan 8.290 nan 0.000 0.536 114 Y N 1.594 122.074 120.300 0.300 0.000 2.578 114 Y HA 0.279 4.829 4.550 -0.000 0.000 0.297 114 Y C 1.013 176.896 175.900 -0.028 0.000 1.176 114 Y CA 0.788 58.954 58.100 0.111 0.000 1.315 114 Y CB 0.352 38.825 38.460 0.021 0.000 1.031 114 Y HN 0.441 nan 8.280 nan 0.000 0.524 115 D N -0.882 119.636 120.400 0.197 0.000 2.517 115 D HA 0.200 4.839 4.640 -0.002 0.000 0.301 115 D C -0.240 176.095 176.300 0.058 0.000 1.202 115 D CA -0.460 53.651 54.000 0.185 0.000 0.910 115 D CB -0.048 41.068 40.800 0.527 0.000 1.021 115 D HN -0.016 nan 8.370 nan 0.000 0.499 116 V N 0.823 120.690 119.914 -0.079 0.000 2.811 116 V HA 0.385 4.504 4.120 -0.002 0.000 0.302 116 V C 0.953 176.921 176.094 -0.211 0.000 1.063 116 V CA 0.665 62.828 62.300 -0.229 0.000 1.088 116 V CB 1.349 32.842 31.823 -0.550 0.000 0.982 116 V HN 0.572 nan 8.190 nan 0.000 0.485 117 T N 0.233 114.611 114.554 -0.294 0.000 3.044 117 T HA 0.320 4.669 4.350 -0.002 0.000 0.260 117 T C 0.151 174.336 174.700 -0.859 0.000 1.019 117 T CA 0.401 62.226 62.100 -0.458 0.000 0.921 117 T CB -0.096 68.596 68.868 -0.293 0.000 1.053 117 T HN 0.809 nan 8.240 nan 0.000 0.533 118 D N -0.151 119.883 120.400 -0.610 0.000 2.419 118 D HA 0.174 4.813 4.640 -0.002 0.000 0.219 118 D C -0.631 175.471 176.300 -0.330 0.000 1.349 118 D CA -0.524 53.203 54.000 -0.455 0.000 0.964 118 D CB 0.640 41.288 40.800 -0.254 0.000 1.463 118 D HN 0.046 nan 8.370 nan 0.000 0.573 119 Y N 1.042 121.208 120.300 -0.224 0.000 2.571 119 Y HA -0.066 4.482 4.550 -0.003 0.000 0.294 119 Y C 2.478 178.512 175.900 0.223 0.000 1.141 119 Y CA 1.462 59.397 58.100 -0.275 0.000 1.308 119 Y CB 0.331 38.742 38.460 -0.081 0.000 1.002 119 Y HN 0.402 nan 8.280 nan 0.000 0.551 120 T N -3.239 111.504 114.554 0.315 0.000 3.086 120 T HA 0.245 4.594 4.350 -0.002 0.000 0.250 120 T C 0.392 175.209 174.700 0.195 0.000 1.074 120 T CA -0.190 62.041 62.100 0.217 0.000 0.988 120 T CB 0.106 69.013 68.868 0.066 0.000 0.988 120 T HN 0.009 nan 8.240 nan 0.000 0.530 121 K N 0.194 120.830 120.400 0.394 0.000 2.349 121 K HA 0.729 5.047 4.320 -0.002 0.000 0.243 121 K C -1.377 175.481 176.600 0.430 0.000 1.058 121 K CA -1.067 55.411 56.287 0.317 0.000 0.871 121 K CB 2.452 35.033 32.500 0.135 0.000 1.337 121 K HN -0.127 nan 8.250 nan 0.000 0.469 122 V N 1.992 122.053 119.914 0.246 0.000 2.435 122 V HA 0.119 4.238 4.120 -0.002 0.000 0.290 122 V C -0.139 175.996 176.094 0.068 0.000 1.030 122 V CA -0.977 61.399 62.300 0.127 0.000 0.881 122 V CB 1.326 33.228 31.823 0.132 0.000 0.983 122 V HN 0.661 nan 8.190 nan 0.000 0.445 123 N N 6.648 125.359 118.700 0.019 0.000 2.365 123 N HA 0.041 4.780 4.740 -0.002 0.000 0.265 123 N C -1.665 173.862 175.510 0.029 0.000 1.288 123 N CA -1.165 51.893 53.050 0.014 0.000 0.869 123 N CB 1.480 39.969 38.487 0.002 0.000 1.071 123 N HN 0.293 nan 8.380 nan 0.000 0.480 124 P HA -0.165 nan 4.420 nan 0.000 0.218 124 P C 1.037 178.346 177.300 0.015 0.000 1.148 124 P CA 1.192 64.303 63.100 0.019 0.000 0.822 124 P CB 0.199 31.899 31.700 0.001 0.000 0.784 125 Q N -0.530 119.267 119.800 -0.005 0.000 2.291 125 Q HA -0.067 4.272 4.340 -0.002 0.000 0.205 125 Q C 1.521 177.566 176.000 0.076 0.000 0.970 125 Q CA 0.853 56.638 55.803 -0.030 0.000 0.876 125 Q CB -0.373 28.274 28.738 -0.151 0.000 0.935 125 Q HN 0.262 nan 8.270 nan 0.000 0.455 126 L N -0.783 120.503 121.223 0.105 0.000 2.585 126 L HA 0.364 4.703 4.340 -0.002 0.000 0.226 126 L C 0.834 177.775 176.870 0.118 0.000 1.113 126 L CA 0.230 55.157 54.840 0.146 0.000 0.876 126 L CB 0.603 42.736 42.059 0.123 0.000 1.072 126 L HN 0.304 nan 8.230 nan 0.000 0.468 127 G N -0.147 108.711 108.800 0.095 0.000 2.346 127 G HA2 0.029 3.988 3.960 -0.002 0.000 0.294 127 G HA3 0.029 3.988 3.960 -0.002 0.000 0.294 127 G C -0.586 174.370 174.900 0.093 0.000 1.294 127 G CA -0.300 44.858 45.100 0.095 0.000 0.962 127 G HN -0.007 nan 8.290 nan 0.000 0.508 128 T N -1.945 112.669 114.554 0.100 0.000 2.897 128 T HA 0.628 4.976 4.350 -0.002 0.000 0.278 128 T C 1.026 175.812 174.700 0.144 0.000 0.981 128 T CA 0.372 62.531 62.100 0.099 0.000 0.973 128 T CB 1.832 70.747 68.868 0.078 0.000 1.092 128 T HN 0.446 nan 8.240 nan 0.000 0.543 129 E N 0.418 120.700 120.200 0.136 0.000 2.110 129 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 129 E C 2.185 178.911 176.600 0.209 0.000 0.988 129 E CA 1.229 57.738 56.400 0.181 0.000 0.804 129 E CB -0.568 29.205 29.700 0.122 0.000 0.745 129 E HN 0.672 nan 8.360 nan 0.000 0.458 130 S N 0.583 116.367 115.700 0.140 0.000 2.406 130 S HA -0.116 4.352 4.470 -0.002 0.000 0.228 130 S C 1.398 176.063 174.600 0.109 0.000 1.020 130 S CA 0.855 59.122 58.200 0.112 0.000 0.965 130 S CB -0.011 63.232 63.200 0.072 0.000 0.798 130 S HN 0.108 nan 8.310 nan 0.000 0.488 131 D N 0.538 121.011 120.400 0.121 0.000 2.149 131 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 131 D C 1.505 177.879 176.300 0.124 0.000 0.990 131 D CA 0.934 54.996 54.000 0.105 0.000 0.839 131 D CB -0.423 40.444 40.800 0.112 0.000 0.948 131 D HN 0.497 nan 8.370 nan 0.000 0.460 132 F N 2.078 122.074 119.950 0.077 0.000 2.113 132 F HA -0.156 4.370 4.527 -0.002 0.000 0.297 132 F C 1.772 177.621 175.800 0.083 0.000 1.103 132 F CA 1.302 59.358 58.000 0.094 0.000 1.248 132 F CB -0.109 38.994 39.000 0.171 0.000 0.999 132 F HN -0.206 nan 8.300 nan 0.000 0.475 133 D N 0.168 120.572 120.400 0.008 0.000 2.182 133 D HA -0.160 4.479 4.640 -0.002 0.000 0.201 133 D C 2.323 178.524 176.300 -0.165 0.000 0.986 133 D CA 1.107 55.044 54.000 -0.105 0.000 0.847 133 D CB -0.330 40.506 40.800 0.060 0.000 0.942 133 D HN 0.397 nan 8.370 nan 0.000 0.467 134 R N -0.112 120.327 120.500 -0.101 0.000 2.153 134 R HA -0.022 4.317 4.340 -0.002 0.000 0.218 134 R C 2.193 178.406 176.300 -0.144 0.000 1.072 134 R CA 0.150 56.195 56.100 -0.091 0.000 0.990 134 R CB -0.141 30.139 30.300 -0.035 0.000 0.889 134 R HN 0.114 nan 8.270 nan 0.000 0.452 135 L N 0.514 121.615 121.223 -0.203 0.000 2.093 135 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 135 L C 1.890 178.571 176.870 -0.314 0.000 1.085 135 L CA 1.538 56.247 54.840 -0.218 0.000 0.755 135 L CB -0.232 41.705 42.059 -0.203 0.000 0.904 135 L HN -0.136 nan 8.230 nan 0.000 0.435 136 V N -0.446 119.176 119.914 -0.486 0.000 2.295 136 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 136 V C 2.483 178.254 176.094 -0.537 0.000 1.049 136 V CA 2.237 64.189 62.300 -0.580 0.000 1.024 136 V CB -1.149 30.320 31.823 -0.591 0.000 0.648 136 V HN 0.548 nan 8.190 nan 0.000 0.447 137 T N -0.484 113.887 114.554 -0.304 0.000 2.708 137 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 137 T C 1.880 176.524 174.700 -0.094 0.000 1.037 137 T CA 1.457 63.466 62.100 -0.152 0.000 1.146 137 T CB -0.249 68.572 68.868 -0.078 0.000 0.865 137 T HN 0.424 nan 8.240 nan 0.000 0.435 138 E N 1.035 121.173 120.200 -0.103 0.000 2.208 138 E HA 0.066 4.415 4.350 -0.002 0.000 0.193 138 E C 2.459 179.028 176.600 -0.052 0.000 0.988 138 E CA 0.861 57.225 56.400 -0.061 0.000 0.828 138 E CB -0.424 29.239 29.700 -0.060 0.000 0.763 138 E HN 0.511 nan 8.360 nan 0.000 0.478 139 A N 0.760 123.524 122.820 -0.094 0.000 1.873 139 A HA -0.171 4.148 4.320 -0.002 0.000 0.215 139 A C 1.909 179.529 177.584 0.060 0.000 1.186 139 A CA 1.398 53.403 52.037 -0.053 0.000 0.616 139 A CB -0.901 18.035 19.000 -0.108 0.000 0.823 139 A HN 0.337 nan 8.150 nan 0.000 0.442 140 H N -0.333 118.714 119.070 -0.038 0.000 2.387 140 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 140 H C 1.759 177.078 175.328 -0.015 0.000 1.090 140 H CA 0.883 56.922 56.048 -0.016 0.000 1.332 140 H CB 0.044 29.810 29.762 0.006 0.000 1.386 140 H HN 0.418 nan 8.280 nan 0.000 0.516 141 N N 0.945 119.709 118.700 0.108 0.000 2.272 141 N HA -0.109 4.630 4.740 -0.002 0.000 0.185 141 N C 1.201 176.725 175.510 0.023 0.000 1.014 141 N CA 0.995 54.073 53.050 0.048 0.000 0.870 141 N CB -0.082 38.417 38.487 0.020 0.000 0.975 141 N HN 0.407 nan 8.380 nan 0.000 0.433 142 R N -0.411 120.102 120.500 0.021 0.000 2.388 142 R HA 0.205 4.543 4.340 -0.002 0.000 0.247 142 R C 0.665 176.970 176.300 0.008 0.000 0.931 142 R CA 0.296 56.399 56.100 0.004 0.000 1.082 142 R CB 0.314 30.609 30.300 -0.008 0.000 1.135 142 R HN 0.118 nan 8.270 nan 0.000 0.525 143 G N 1.692 110.503 108.800 0.019 0.000 2.160 143 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 143 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 143 G C 0.026 174.927 174.900 0.002 0.000 1.022 143 G CA -0.111 44.994 45.100 0.008 0.000 0.741 143 G HN 0.270 nan 8.290 nan 0.000 0.508 144 I N 0.368 120.948 120.570 0.016 0.000 2.378 144 I HA 0.358 4.527 4.170 -0.002 0.000 0.291 144 I C 0.579 176.706 176.117 0.017 0.000 0.992 144 I CA -0.850 60.437 61.300 -0.021 0.000 1.154 144 I CB 1.485 39.459 38.000 -0.044 0.000 1.315 144 I HN -0.041 nan 8.210 nan 0.000 0.448 145 K N 5.824 126.169 120.400 -0.091 0.000 2.126 145 K HA 0.559 4.878 4.320 -0.002 0.000 0.257 145 K C -0.712 175.760 176.600 -0.213 0.000 1.007 145 K CA -0.623 55.606 56.287 -0.097 0.000 0.928 145 K CB 1.406 33.767 32.500 -0.232 0.000 1.013 145 K HN 0.378 nan 8.250 nan 0.000 0.473 146 I N 2.893 123.427 120.570 -0.061 0.000 2.389 146 I HA 0.228 4.397 4.170 -0.002 0.000 0.288 146 I C -1.010 175.199 176.117 0.153 0.000 0.999 146 I CA -0.716 60.572 61.300 -0.021 0.000 1.129 146 I CB 0.849 38.893 38.000 0.074 0.000 1.288 146 I HN 0.448 nan 8.210 nan 0.000 0.444 147 Y N 5.777 126.163 120.300 0.143 0.000 2.377 147 Y HA 0.542 5.091 4.550 -0.002 0.000 0.339 147 Y C 0.181 176.214 175.900 0.221 0.000 1.011 147 Y CA -1.239 56.949 58.100 0.147 0.000 1.093 147 Y CB 1.562 40.099 38.460 0.128 0.000 1.201 147 Y HN 0.296 nan 8.280 nan 0.000 0.455 148 L N 2.913 124.337 121.223 0.335 0.000 2.334 148 L HA 0.363 4.702 4.340 -0.002 0.000 0.275 148 L C 0.017 177.049 176.870 0.271 0.000 1.036 148 L CA -0.902 54.071 54.840 0.220 0.000 0.807 148 L CB 1.265 43.329 42.059 0.008 0.000 1.231 148 L HN 0.536 nan 8.230 nan 0.000 0.438 149 D N 1.582 122.161 120.400 0.298 0.000 2.336 149 D HA 0.077 4.716 4.640 -0.002 0.000 0.249 149 D C -1.286 175.217 176.300 0.338 0.000 1.213 149 D CA 0.028 54.237 54.000 0.349 0.000 0.870 149 D CB 0.486 41.533 40.800 0.412 0.000 1.076 149 D HN 0.185 nan 8.370 nan 0.000 0.483 150 Y N 3.416 123.833 120.300 0.194 0.000 2.342 150 Y HA 0.268 4.818 4.550 -0.001 0.000 0.338 150 Y C -0.405 175.620 175.900 0.208 0.000 0.965 150 Y CA -0.874 57.363 58.100 0.230 0.000 1.159 150 Y CB 1.273 39.882 38.460 0.249 0.000 1.157 150 Y HN 0.063 nan 8.280 nan 0.000 0.486 151 V N 8.207 128.106 119.914 -0.024 0.000 2.320 151 V HA 0.122 4.241 4.120 -0.002 0.000 0.265 151 V C 0.550 176.557 176.094 -0.145 0.000 1.048 151 V CA 0.099 62.365 62.300 -0.057 0.000 0.865 151 V CB 0.593 32.365 31.823 -0.085 0.000 1.043 151 V HN 0.950 nan 8.190 nan 0.000 0.474 152 M N 2.278 121.820 119.600 -0.097 0.000 2.414 152 M HA 0.121 4.600 4.480 -0.002 0.000 0.251 152 M C 1.770 178.096 176.300 0.044 0.000 1.116 152 M CA 0.326 55.602 55.300 -0.040 0.000 1.056 152 M CB -0.029 32.583 32.600 0.020 0.000 1.388 152 M HN 0.685 nan 8.290 nan 0.000 0.487 153 N N 1.122 119.807 118.700 -0.027 0.000 2.270 153 N HA -0.082 4.657 4.740 -0.002 0.000 0.181 153 N C 0.080 175.651 175.510 0.102 0.000 1.016 153 N CA 1.019 54.114 53.050 0.075 0.000 0.870 153 N CB 0.260 38.889 38.487 0.238 0.000 0.979 153 N HN 0.515 nan 8.380 nan 0.000 0.431 154 H N -4.346 114.783 119.070 0.098 0.000 2.981 154 H HA 0.493 5.049 4.556 0.000 0.000 0.327 154 H C -0.912 174.482 175.328 0.110 0.000 1.342 154 H CA -0.796 55.313 56.048 0.102 0.000 1.123 154 H CB 0.667 30.483 29.762 0.090 0.000 1.851 154 H HN -0.018 nan 8.280 nan 0.000 0.531 155 T N -1.231 113.537 114.554 0.358 0.000 2.926 155 T HA 0.708 5.057 4.350 -0.002 0.000 0.289 155 T C 0.567 175.416 174.700 0.249 0.000 1.054 155 T CA -0.522 61.749 62.100 0.285 0.000 1.015 155 T CB 1.478 70.538 68.868 0.319 0.000 1.167 155 T HN 1.061 nan 8.240 nan 0.000 0.526 156 G N 0.021 108.930 108.800 0.182 0.000 2.539 156 G HA2 0.409 4.367 3.960 -0.002 0.000 0.258 156 G HA3 0.409 4.367 3.960 -0.002 0.000 0.258 156 G C 1.083 175.996 174.900 0.021 0.000 1.202 156 G CA -0.083 45.126 45.100 0.181 0.000 0.851 156 G HN 1.054 nan 8.290 nan 0.000 0.556 157 T N -1.799 112.673 114.554 -0.136 0.000 3.113 157 T HA 0.144 4.493 4.350 -0.002 0.000 0.263 157 T C 1.876 176.511 174.700 -0.108 0.000 1.143 157 T CA 1.033 62.872 62.100 -0.435 0.000 1.090 157 T CB 0.193 68.713 68.868 -0.580 0.000 0.922 157 T HN 0.608 nan 8.240 nan 0.000 0.521 158 A N 0.423 123.210 122.820 -0.054 0.000 2.275 158 A HA 0.251 4.570 4.320 -0.002 0.000 0.212 158 A C 0.705 178.297 177.584 0.013 0.000 1.201 158 A CA -0.385 51.631 52.037 -0.035 0.000 0.843 158 A CB -0.809 18.136 19.000 -0.091 0.000 0.873 158 A HN 0.756 nan 8.150 nan 0.000 0.492 159 H N 1.060 120.110 119.070 -0.033 0.000 2.803 159 H HA 0.153 4.708 4.556 -0.002 0.000 0.330 159 H C -1.255 174.059 175.328 -0.022 0.000 1.057 159 H CA -1.258 54.749 56.048 -0.069 0.000 1.458 159 H CB 1.186 30.919 29.762 -0.048 0.000 1.470 159 H HN 0.057 nan 8.280 nan 0.000 0.560 160 P HA -0.246 nan 4.420 nan 0.000 0.218 160 P C 0.856 178.247 177.300 0.152 0.000 1.146 160 P CA 1.240 64.371 63.100 0.052 0.000 0.813 160 P CB 0.105 31.758 31.700 -0.079 0.000 0.778 161 W N -0.746 120.704 121.300 0.249 0.000 2.381 161 W HA -0.048 4.610 4.660 -0.003 0.000 0.301 161 W C 2.348 178.895 176.519 0.047 0.000 1.205 161 W CA 0.268 57.520 57.345 -0.155 0.000 1.285 161 W CB -1.922 27.495 29.460 -0.072 0.000 1.133 161 W HN -0.055 nan 8.180 nan 0.000 0.521 162 F N 1.182 121.264 119.950 0.219 0.000 2.259 162 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 162 F C 2.253 177.989 175.800 -0.105 0.000 1.088 162 F CA 1.798 59.694 58.000 -0.173 0.000 1.358 162 F CB -0.534 38.209 39.000 -0.429 0.000 1.040 162 F HN -0.324 nan 8.300 nan 0.000 0.505 163 T N 0.108 114.639 114.554 -0.037 0.000 2.788 163 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 163 T C 1.774 176.370 174.700 -0.175 0.000 1.044 163 T CA 1.525 63.555 62.100 -0.117 0.000 1.139 163 T CB -0.116 68.730 68.868 -0.038 0.000 0.867 163 T HN 0.211 nan 8.240 nan 0.000 0.454 164 E N 1.151 121.264 120.200 -0.144 0.000 2.033 164 E HA 0.116 4.465 4.350 -0.002 0.000 0.189 164 E C 2.657 179.204 176.600 -0.088 0.000 0.979 164 E CA 1.013 57.351 56.400 -0.103 0.000 0.802 164 E CB -0.740 28.875 29.700 -0.143 0.000 0.763 164 E HN 0.439 nan 8.360 nan 0.000 0.449 165 A N 1.703 124.498 122.820 -0.040 0.000 1.917 165 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 165 A C 2.365 179.734 177.584 -0.358 0.000 1.182 165 A CA 2.603 54.651 52.037 0.018 0.000 0.633 165 A CB -0.676 18.584 19.000 0.433 0.000 0.819 165 A HN 0.328 nan 8.150 nan 0.000 0.448 166 S N -0.065 115.293 115.700 -0.569 0.000 2.522 166 S HA -0.063 4.405 4.470 -0.002 0.000 0.227 166 S C 1.864 176.204 174.600 -0.433 0.000 0.986 166 S CA 1.164 58.940 58.200 -0.706 0.000 0.929 166 S CB -0.572 62.050 63.200 -0.964 0.000 0.769 166 S HN 0.879 nan 8.310 nan 0.000 0.529 167 S N 0.684 116.201 115.700 -0.306 0.000 2.406 167 S HA 0.158 4.627 4.470 -0.002 0.000 0.228 167 S C 0.738 175.241 174.600 -0.162 0.000 1.020 167 S CA 0.462 58.549 58.200 -0.188 0.000 0.965 167 S CB -0.359 62.766 63.200 -0.124 0.000 0.798 167 S HN 0.608 nan 8.310 nan 0.000 0.488 168 S N -0.171 115.420 115.700 -0.181 0.000 2.542 168 S HA 0.413 4.882 4.470 -0.002 0.000 0.276 168 S C 0.428 174.937 174.600 -0.152 0.000 1.148 168 S CA -0.034 58.083 58.200 -0.139 0.000 0.886 168 S CB 1.148 64.302 63.200 -0.077 0.000 1.109 168 S HN 0.484 nan 8.310 nan 0.000 0.458 169 S N 2.208 117.830 115.700 -0.130 0.000 2.547 169 S HA 0.039 4.508 4.470 -0.002 0.000 0.235 169 S C 0.796 175.373 174.600 -0.038 0.000 0.980 169 S CA 0.586 58.729 58.200 -0.095 0.000 0.941 169 S CB -0.246 62.920 63.200 -0.056 0.000 0.763 169 S HN 0.690 nan 8.310 nan 0.000 0.532 170 E N 1.564 121.743 120.200 -0.036 0.000 2.474 170 E HA 0.196 4.545 4.350 -0.002 0.000 0.194 170 E C 0.599 177.196 176.600 -0.006 0.000 1.041 170 E CA 0.012 56.403 56.400 -0.015 0.000 0.874 170 E CB 0.122 29.813 29.700 -0.015 0.000 0.914 170 E HN 0.520 nan 8.360 nan 0.000 0.498 171 S N 1.892 117.587 115.700 -0.008 0.000 2.560 171 S HA 0.047 4.516 4.470 -0.002 0.000 0.284 171 S C -1.674 172.940 174.600 0.023 0.000 1.327 171 S CA -1.115 57.100 58.200 0.024 0.000 1.055 171 S CB 0.984 64.209 63.200 0.041 0.000 0.868 171 S HN -0.184 nan 8.310 nan 0.000 0.506 172 P HA 0.024 nan 4.420 nan 0.000 0.226 172 P C -0.069 177.083 177.300 -0.246 0.000 1.153 172 P CA 1.038 64.044 63.100 -0.156 0.000 0.777 172 P CB 0.012 31.548 31.700 -0.274 0.000 0.794 173 Y N -1.777 118.477 120.300 -0.076 0.000 2.457 173 Y HA 0.168 4.717 4.550 -0.002 0.000 0.263 173 Y C 2.329 178.283 175.900 0.091 0.000 1.164 173 Y CA -0.202 57.759 58.100 -0.231 0.000 1.274 173 Y CB -0.219 37.986 38.460 -0.424 0.000 1.097 173 Y HN -0.255 nan 8.280 nan 0.000 0.523 174 R N 1.483 122.129 120.500 0.244 0.000 2.140 174 R HA -0.246 4.093 4.340 -0.002 0.000 0.250 174 R C 1.501 178.080 176.300 0.464 0.000 1.150 174 R CA 1.963 58.245 56.100 0.304 0.000 0.966 174 R CB -0.711 29.677 30.300 0.147 0.000 0.869 174 R HN 0.205 nan 8.270 nan 0.000 0.445 175 N N -0.736 118.174 118.700 0.351 0.000 2.521 175 N HA -0.045 4.694 4.740 -0.002 0.000 0.188 175 N C 0.447 176.092 175.510 0.224 0.000 1.146 175 N CA 0.405 53.621 53.050 0.277 0.000 0.893 175 N CB -0.053 38.531 38.487 0.161 0.000 0.975 175 N HN 0.417 nan 8.380 nan 0.000 0.451 176 Y N -1.439 118.880 120.300 0.033 0.000 2.516 176 Y HA -0.012 4.536 4.550 -0.003 0.000 0.291 176 Y C -0.042 175.513 175.900 -0.574 0.000 1.131 176 Y CA 0.361 58.282 58.100 -0.298 0.000 1.281 176 Y CB 0.214 38.466 38.460 -0.347 0.000 1.013 176 Y HN 0.030 nan 8.280 nan 0.000 0.554 177 Y N -2.341 118.079 120.300 0.200 0.000 2.698 177 Y HA 0.409 4.958 4.550 -0.002 0.000 0.332 177 Y C -0.090 175.747 175.900 -0.103 0.000 1.119 177 Y CA -1.710 56.382 58.100 -0.012 0.000 1.109 177 Y CB 1.162 39.560 38.460 -0.103 0.000 1.308 177 Y HN -0.496 nan 8.280 nan 0.000 0.499 178 S N 1.461 117.156 115.700 -0.008 0.000 2.461 178 S HA 0.549 5.018 4.470 -0.002 0.000 0.322 178 S C -1.387 173.259 174.600 0.078 0.000 1.063 178 S CA -0.522 57.726 58.200 0.081 0.000 1.120 178 S CB -0.503 62.780 63.200 0.139 0.000 0.968 178 S HN 0.313 nan 8.310 nan 0.000 0.467 179 F N 1.571 121.802 119.950 0.469 0.000 2.492 179 F HA 0.761 5.286 4.527 -0.002 0.000 0.327 179 F C 0.720 176.764 175.800 0.407 0.000 1.079 179 F CA -0.541 57.752 58.000 0.487 0.000 0.967 179 F CB 1.944 41.145 39.000 0.336 0.000 1.169 179 F HN 0.464 nan 8.300 nan 0.000 0.472 180 S N 0.603 116.658 115.700 0.590 0.000 2.543 180 S HA 0.302 4.771 4.470 -0.002 0.000 0.274 180 S C -0.299 174.477 174.600 0.293 0.000 1.149 180 S CA -0.593 57.786 58.200 0.298 0.000 0.866 180 S CB 1.380 64.601 63.200 0.035 0.000 1.111 180 S HN 0.752 nan 8.310 nan 0.000 0.457 181 E N 0.999 121.308 120.200 0.181 0.000 2.452 181 E HA 0.136 4.485 4.350 -0.002 0.000 0.197 181 E C -0.733 175.948 176.600 0.134 0.000 1.022 181 E CA 0.173 56.691 56.400 0.197 0.000 0.890 181 E CB 0.383 30.154 29.700 0.119 0.000 0.918 181 E HN 0.491 nan 8.360 nan 0.000 0.496 182 D N -0.569 119.815 120.400 -0.027 0.000 2.668 182 D HA 0.118 4.757 4.640 -0.002 0.000 0.247 182 D C -2.276 173.787 176.300 -0.395 0.000 1.268 182 D CA -1.983 51.903 54.000 -0.189 0.000 0.842 182 D CB 0.926 41.642 40.800 -0.140 0.000 1.399 182 D HN -0.227 nan 8.370 nan 0.000 0.530 183 P HA -0.208 nan 4.420 nan 0.000 0.215 183 P C 1.425 178.180 177.300 -0.907 0.000 1.163 183 P CA 1.358 63.834 63.100 -1.040 0.000 0.894 183 P CB 0.416 31.113 31.700 -1.673 0.000 0.791 184 K N -0.943 118.712 120.400 -1.241 0.000 2.009 184 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 184 K C 1.988 178.260 176.600 -0.547 0.000 1.049 184 K CA 2.321 57.891 56.287 -1.196 0.000 0.929 184 K CB -0.768 30.977 32.500 -1.258 0.000 0.714 184 K HN 0.046 nan 8.250 nan 0.000 0.440 185 T N 1.327 115.627 114.554 -0.422 0.000 2.746 185 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 185 T C 1.269 175.850 174.700 -0.199 0.000 1.039 185 T CA 1.571 63.522 62.100 -0.249 0.000 1.142 185 T CB -0.341 68.413 68.868 -0.190 0.000 0.866 185 T HN 0.297 nan 8.240 nan 0.000 0.444 186 D N 0.880 121.145 120.400 -0.224 0.000 2.097 186 D HA -0.008 4.631 4.640 -0.002 0.000 0.195 186 D C 2.089 178.314 176.300 -0.125 0.000 0.989 186 D CA 0.781 54.691 54.000 -0.150 0.000 0.827 186 D CB -0.344 40.368 40.800 -0.147 0.000 0.966 186 D HN 0.353 nan 8.370 nan 0.000 0.456 187 I N 1.059 121.526 120.570 -0.172 0.000 2.179 187 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 187 I C 2.420 178.492 176.117 -0.075 0.000 1.088 187 I CA 1.095 62.333 61.300 -0.103 0.000 1.357 187 I CB -0.208 37.732 38.000 -0.101 0.000 1.051 187 I HN -0.078 nan 8.210 nan 0.000 0.409 188 A N 0.494 123.255 122.820 -0.099 0.000 2.019 188 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 188 A C 2.325 179.878 177.584 -0.051 0.000 1.164 188 A CA 1.658 53.655 52.037 -0.067 0.000 0.644 188 A CB -0.594 18.356 19.000 -0.084 0.000 0.805 188 A HN 0.448 nan 8.150 nan 0.000 0.449 189 A N -1.773 121.012 122.820 -0.058 0.000 2.251 189 A HA 0.424 4.743 4.320 -0.002 0.000 0.209 189 A C 1.700 179.272 177.584 -0.020 0.000 1.187 189 A CA 1.089 53.103 52.037 -0.038 0.000 0.823 189 A CB -0.851 18.123 19.000 -0.043 0.000 0.846 189 A HN 1.846 nan 8.150 nan 0.000 0.486 190 G N -0.207 108.583 108.800 -0.016 0.000 2.160 190 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 190 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 190 G C 0.645 175.555 174.900 0.016 0.000 1.022 190 G CA 0.712 45.815 45.100 0.004 0.000 0.741 190 G HN 0.548 nan 8.290 nan 0.000 0.508 191 K N -0.668 119.736 120.400 0.008 0.000 2.393 191 K HA 0.264 4.583 4.320 -0.002 0.000 0.193 191 K C 0.711 177.342 176.600 0.052 0.000 1.026 191 K CA 0.131 56.434 56.287 0.026 0.000 1.064 191 K CB 0.536 33.044 32.500 0.014 0.000 0.833 191 K HN 0.372 nan 8.250 nan 0.000 0.521 192 I N 1.381 121.981 120.570 0.050 0.000 2.337 192 I HA 0.145 4.314 4.170 -0.002 0.000 0.285 192 I C 1.232 177.395 176.117 0.078 0.000 1.041 192 I CA -0.282 61.068 61.300 0.083 0.000 1.199 192 I CB 0.416 38.475 38.000 0.099 0.000 1.370 192 I HN -0.014 nan 8.210 nan 0.000 0.470 193 A N 6.711 129.586 122.820 0.091 0.000 1.997 193 A HA -0.180 4.139 4.320 -0.002 0.000 0.221 193 A C 1.928 179.604 177.584 0.155 0.000 1.172 193 A CA 1.661 53.768 52.037 0.117 0.000 0.645 193 A CB -0.223 18.850 19.000 0.121 0.000 0.813 193 A HN 0.639 nan 8.150 nan 0.000 0.454 194 M N -1.073 118.575 119.600 0.080 0.000 2.595 194 M HA 0.262 4.741 4.480 -0.002 0.000 0.248 194 M C 0.213 176.593 176.300 0.133 0.000 1.119 194 M CA 0.753 56.082 55.300 0.048 0.000 1.079 194 M CB -0.629 31.914 32.600 -0.096 0.000 1.472 194 M HN 0.363 nan 8.290 nan 0.000 0.501 195 I N 0.221 120.840 120.570 0.081 0.000 2.948 195 I HA 0.116 4.285 4.170 -0.002 0.000 0.308 195 I C 0.625 176.769 176.117 0.046 0.000 1.478 195 I CA -0.098 61.224 61.300 0.036 0.000 0.843 195 I CB 0.349 38.254 38.000 -0.158 0.000 2.100 195 I HN 0.043 nan 8.210 nan 0.000 0.625 196 T N -2.725 111.883 114.554 0.091 0.000 3.084 196 T HA 0.191 4.540 4.350 -0.002 0.000 0.270 196 T C 0.906 175.643 174.700 0.060 0.000 1.008 196 T CA -0.070 62.069 62.100 0.065 0.000 0.900 196 T CB 0.238 69.147 68.868 0.069 0.000 1.084 196 T HN 0.220 nan 8.240 nan 0.000 0.538 197 Q N 0.661 120.509 119.800 0.080 0.000 2.157 197 Q HA 0.348 4.687 4.340 -0.002 0.000 0.229 197 Q C 0.255 176.298 176.000 0.072 0.000 0.827 197 Q CA 0.133 55.977 55.803 0.069 0.000 1.055 197 Q CB 0.901 29.682 28.738 0.073 0.000 1.157 197 Q HN 0.701 nan 8.270 nan 0.000 0.482 198 E N -0.354 119.888 120.200 0.071 0.000 2.676 198 E HA 0.306 4.655 4.350 -0.002 0.000 0.225 198 E C 0.524 177.151 176.600 0.045 0.000 0.944 198 E CA 0.172 56.615 56.400 0.071 0.000 1.156 198 E CB 1.140 30.910 29.700 0.115 0.000 1.117 198 E HN 0.354 nan 8.360 nan 0.000 0.523 199 G N 1.663 110.481 108.800 0.030 0.000 2.601 199 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.252 199 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.252 199 G C 0.968 175.874 174.900 0.010 0.000 1.294 199 G CA -0.153 44.956 45.100 0.015 0.000 0.912 199 G HN 0.334 nan 8.290 nan 0.000 0.574 200 A N -0.843 121.979 122.820 0.003 0.000 2.024 200 A HA 0.252 4.571 4.320 -0.002 0.000 0.220 200 A C 2.936 180.546 177.584 0.043 0.000 1.164 200 A CA 3.239 55.278 52.037 0.003 0.000 0.643 200 A CB -0.895 18.099 19.000 -0.009 0.000 0.806 200 A HN 2.420 nan 8.150 nan 0.000 0.451 201 A N -0.537 122.309 122.820 0.042 0.000 2.178 201 A HA 0.172 4.490 4.320 -0.002 0.000 0.218 201 A C 2.154 179.775 177.584 0.062 0.000 1.157 201 A CA 1.450 53.520 52.037 0.054 0.000 0.689 201 A CB -1.075 17.954 19.000 0.048 0.000 0.787 201 A HN 0.736 nan 8.150 nan 0.000 0.465 202 G N -1.807 107.017 108.800 0.040 0.000 2.509 202 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.218 202 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.218 202 G C 0.493 175.331 174.900 -0.104 0.000 1.124 202 G CA 0.614 45.690 45.100 -0.041 0.000 0.776 202 G HN 0.545 nan 8.290 nan 0.000 0.547 203 Y N 1.346 121.577 120.300 -0.115 0.000 2.316 203 Y HA 0.542 5.094 4.550 0.002 0.000 0.331 203 Y C -0.676 175.207 175.900 -0.028 0.000 1.083 203 Y CA -1.882 56.159 58.100 -0.098 0.000 1.206 203 Y CB 0.955 39.313 38.460 -0.170 0.000 1.195 203 Y HN 0.013 nan 8.280 nan 0.000 0.497 204 N N 4.550 122.836 118.700 -0.690 0.000 2.549 204 N HA 0.286 5.025 4.740 -0.002 0.000 0.281 204 N C 0.182 175.266 175.510 -0.709 0.000 1.084 204 N CA 0.306 53.005 53.050 -0.585 0.000 0.862 204 N CB 1.653 40.027 38.487 -0.188 0.000 1.333 204 N HN 0.872 nan 8.380 nan 0.000 0.523 205 A N 3.377 125.667 122.820 -0.883 0.000 1.971 205 A HA -0.181 4.138 4.320 -0.002 0.000 0.222 205 A C 1.900 179.317 177.584 -0.279 0.000 1.182 205 A CA 2.308 54.060 52.037 -0.475 0.000 0.649 205 A CB -0.660 18.200 19.000 -0.234 0.000 0.818 205 A HN 0.750 nan 8.150 nan 0.000 0.458 206 A N -0.723 121.944 122.820 -0.255 0.000 2.168 206 A HA -0.016 4.303 4.320 -0.002 0.000 0.215 206 A C 1.514 178.903 177.584 -0.326 0.000 1.152 206 A CA 1.202 53.087 52.037 -0.253 0.000 0.716 206 A CB -0.331 18.590 19.000 -0.133 0.000 0.794 206 A HN 0.667 nan 8.150 nan 0.000 0.465 207 E N -2.092 117.965 120.200 -0.239 0.000 2.444 207 E HA 0.094 4.442 4.350 -0.002 0.000 0.191 207 E C -1.243 175.049 176.600 -0.514 0.000 1.041 207 E CA -0.313 55.926 56.400 -0.269 0.000 0.883 207 E CB 0.196 29.819 29.700 -0.129 0.000 1.024 207 E HN 0.719 nan 8.360 nan 0.000 0.470 208 W N 0.156 121.148 121.300 -0.512 0.000 2.839 208 W HA 0.455 5.110 4.660 -0.009 0.000 0.334 208 W C -0.771 175.325 176.519 -0.704 0.000 1.064 208 W CA -0.617 56.487 57.345 -0.401 0.000 1.236 208 W CB 0.952 30.293 29.460 -0.198 0.000 1.405 208 W HN -0.163 nan 8.180 nan 0.000 0.478 209 F N 1.636 121.513 119.950 -0.122 0.000 2.563 209 F HA 0.382 4.907 4.527 -0.003 0.000 0.316 209 F C 0.391 176.253 175.800 0.103 0.000 1.076 209 F CA -1.377 56.554 58.000 -0.115 0.000 0.921 209 F CB 1.811 40.525 39.000 -0.476 0.000 1.209 209 F HN 0.278 nan 8.300 nan 0.000 0.462 210 Q N 0.635 120.687 119.800 0.419 0.000 2.327 210 Q HA 0.355 4.694 4.340 -0.002 0.000 0.254 210 Q C 0.139 176.399 176.000 0.434 0.000 0.952 210 Q CA -0.549 55.371 55.803 0.195 0.000 0.884 210 Q CB 1.588 30.267 28.738 -0.099 0.000 1.224 210 Q HN 0.572 nan 8.270 nan 0.000 0.422 211 V N 1.562 121.743 119.914 0.445 0.000 2.427 211 V HA -0.158 3.960 4.120 -0.002 0.000 0.248 211 V C 0.865 177.098 176.094 0.232 0.000 1.051 211 V CA 1.838 64.404 62.300 0.442 0.000 1.048 211 V CB -0.803 31.188 31.823 0.280 0.000 0.666 211 V HN 1.044 nan 8.190 nan 0.000 0.456 212 S N -2.557 113.224 115.700 0.135 0.000 2.655 212 S HA 0.166 4.635 4.470 -0.002 0.000 0.263 212 S C -0.553 174.072 174.600 0.042 0.000 1.091 212 S CA -0.258 57.992 58.200 0.083 0.000 0.865 212 S CB 0.823 64.055 63.200 0.053 0.000 1.146 212 S HN 0.074 nan 8.310 nan 0.000 0.482 213 D N 0.646 121.071 120.400 0.042 0.000 2.340 213 D HA 0.229 4.867 4.640 -0.002 0.000 0.220 213 D C 0.123 176.445 176.300 0.037 0.000 1.039 213 D CA 0.390 54.413 54.000 0.037 0.000 0.866 213 D CB 0.025 40.854 40.800 0.049 0.000 0.913 213 D HN 0.484 nan 8.370 nan 0.000 0.523 214 E N 0.824 121.042 120.200 0.029 0.000 2.413 214 E HA 0.146 4.495 4.350 -0.002 0.000 0.263 214 E C 0.328 176.944 176.600 0.027 0.000 1.015 214 E CA 0.236 56.653 56.400 0.030 0.000 0.916 214 E CB 0.681 30.390 29.700 0.014 0.000 0.947 214 E HN 0.088 nan 8.360 nan 0.000 0.440 215 T N -0.520 114.059 114.554 0.043 0.000 2.865 215 T HA 0.780 5.129 4.350 -0.002 0.000 0.294 215 T C -0.379 174.346 174.700 0.041 0.000 1.119 215 T CA -0.733 61.394 62.100 0.045 0.000 1.007 215 T CB 1.279 70.190 68.868 0.071 0.000 1.225 215 T HN 0.437 nan 8.240 nan 0.000 0.515 216 A N 0.710 123.551 122.820 0.035 0.000 2.386 216 A HA 0.759 5.078 4.320 -0.002 0.000 0.248 216 A C 0.805 178.408 177.584 0.032 0.000 1.082 216 A CA -0.215 51.835 52.037 0.022 0.000 0.789 216 A CB -0.505 18.501 19.000 0.010 0.000 1.025 216 A HN 1.506 nan 8.150 nan 0.000 0.490 217 A N 0.575 123.405 122.820 0.016 0.000 2.272 217 A HA 0.606 4.925 4.320 -0.002 0.000 0.275 217 A C -0.255 177.324 177.584 -0.009 0.000 1.096 217 A CA -0.338 51.707 52.037 0.015 0.000 0.822 217 A CB 0.409 19.409 19.000 -0.002 0.000 1.088 217 A HN 1.131 nan 8.150 nan 0.000 0.495 218 V N 1.169 121.081 119.914 -0.004 0.000 2.487 218 V HA 0.503 4.622 4.120 -0.002 0.000 0.298 218 V C -0.253 175.846 176.094 0.010 0.000 1.028 218 V CA -0.454 61.800 62.300 -0.077 0.000 0.860 218 V CB 1.339 33.017 31.823 -0.241 0.000 0.991 218 V HN 0.934 nan 8.190 nan 0.000 0.427 219 K N 2.576 122.953 120.400 -0.038 0.000 2.508 219 K HA 0.896 5.215 4.320 -0.002 0.000 0.260 219 K C -0.245 176.343 176.600 -0.020 0.000 0.949 219 K CA -0.645 55.648 56.287 0.009 0.000 0.834 219 K CB 2.667 35.153 32.500 -0.024 0.000 1.365 219 K HN 1.088 nan 8.250 nan 0.000 0.437 220 G N 0.764 109.577 108.800 0.022 0.000 2.347 220 G HA2 0.087 4.046 3.960 -0.002 0.000 0.321 220 G HA3 0.087 4.046 3.960 -0.002 0.000 0.321 220 G C -1.761 173.148 174.900 0.016 0.000 1.412 220 G CA -1.256 43.836 45.100 -0.014 0.000 0.990 220 G HN 0.358 nan 8.290 nan 0.000 0.637 221 L N 0.679 121.897 121.223 -0.009 0.000 2.385 221 L HA 0.516 4.855 4.340 -0.002 0.000 0.281 221 L C 0.029 176.873 176.870 -0.044 0.000 1.106 221 L CA -0.120 54.721 54.840 0.002 0.000 0.856 221 L CB 0.248 42.304 42.059 -0.006 0.000 1.186 221 L HN 0.334 nan 8.230 nan 0.000 0.453 222 L N 4.671 125.875 121.223 -0.031 0.000 2.386 222 L HA 0.504 4.843 4.340 -0.002 0.000 0.271 222 L C -0.250 176.517 176.870 -0.171 0.000 0.993 222 L CA -0.637 54.085 54.840 -0.197 0.000 0.819 222 L CB 2.357 44.177 42.059 -0.399 0.000 1.294 222 L HN 0.473 nan 8.230 nan 0.000 0.414 223 K N 2.524 122.776 120.400 -0.247 0.000 2.183 223 K HA 0.539 4.858 4.320 -0.002 0.000 0.274 223 K C -1.598 174.853 176.600 -0.249 0.000 1.009 223 K CA -0.432 55.795 56.287 -0.099 0.000 0.888 223 K CB 0.857 33.330 32.500 -0.045 0.000 1.078 223 K HN 0.307 nan 8.250 nan 0.000 0.459 224 F N 1.861 121.861 119.950 0.084 0.000 2.426 224 F HA 0.274 4.799 4.527 -0.002 0.000 0.348 224 F C 0.104 176.110 175.800 0.343 0.000 1.124 224 F CA -0.536 57.579 58.000 0.191 0.000 1.008 224 F CB 2.213 41.353 39.000 0.233 0.000 1.139 224 F HN 0.296 nan 8.300 nan 0.000 0.452 225 T N 5.218 119.987 114.554 0.359 0.000 2.791 225 T HA 0.521 4.869 4.350 -0.002 0.000 0.288 225 T C -0.430 174.403 174.700 0.221 0.000 0.999 225 T CA -0.485 61.785 62.100 0.283 0.000 0.952 225 T CB 0.759 69.718 68.868 0.152 0.000 0.938 225 T HN 0.348 nan 8.240 nan 0.000 0.444 226 L N 3.170 124.493 121.223 0.166 0.000 2.307 226 L HA 0.501 4.840 4.340 -0.002 0.000 0.284 226 L C -0.397 176.586 176.870 0.188 0.000 1.023 226 L CA -0.750 54.145 54.840 0.092 0.000 0.810 226 L CB 1.437 43.390 42.059 -0.177 0.000 1.231 226 L HN 0.546 nan 8.230 nan 0.000 0.423 227 D N 3.102 123.598 120.400 0.160 0.000 2.453 227 D HA 0.086 4.724 4.640 -0.002 0.000 0.238 227 D C -0.119 176.280 176.300 0.165 0.000 1.088 227 D CA -0.231 53.860 54.000 0.151 0.000 0.854 227 D CB 0.834 41.677 40.800 0.071 0.000 1.076 227 D HN 0.458 nan 8.370 nan 0.000 0.533 228 W N 3.600 124.935 121.300 0.058 0.000 3.325 228 W HA 0.040 4.699 4.660 -0.001 0.000 0.370 228 W C 0.792 177.328 176.519 0.028 0.000 1.169 228 W CA -0.153 57.206 57.345 0.025 0.000 1.874 228 W CB 0.374 29.872 29.460 0.064 0.000 1.076 228 W HN 0.333 nan 8.180 nan 0.000 0.684 229 S N 0.069 115.841 115.700 0.120 0.000 2.370 229 S HA -0.243 4.226 4.470 -0.002 0.000 0.226 229 S C 1.011 175.613 174.600 0.004 0.000 1.033 229 S CA 1.174 59.414 58.200 0.068 0.000 1.011 229 S CB -0.341 62.882 63.200 0.037 0.000 0.852 229 S HN 0.372 nan 8.310 nan 0.000 0.457 230 N N 0.760 119.416 118.700 -0.074 0.000 3.324 230 N HA 0.378 5.116 4.740 -0.002 0.000 0.302 230 N C 1.068 176.454 175.510 -0.206 0.000 1.360 230 N CA 0.123 53.111 53.050 -0.103 0.000 1.190 230 N CB -0.084 38.344 38.487 -0.098 0.000 1.462 230 N HN 0.268 nan 8.380 nan 0.000 0.532 231 A N 2.841 125.552 122.820 -0.182 0.000 1.913 231 A HA -0.243 4.076 4.320 -0.002 0.000 0.236 231 A C -0.220 177.200 177.584 -0.273 0.000 1.760 231 A CA 2.098 53.987 52.037 -0.246 0.000 0.740 231 A CB -1.792 17.240 19.000 0.054 0.000 0.847 231 A HN 0.571 nan 8.150 nan 0.000 0.508 232 P HA -0.015 nan 4.420 nan 0.000 0.218 232 P C 0.298 177.539 177.300 -0.099 0.000 1.149 232 P CA 1.512 64.578 63.100 -0.058 0.000 0.817 232 P CB -0.105 31.578 31.700 -0.029 0.000 0.785 233 S N 0.780 116.378 115.700 -0.170 0.000 2.269 233 S HA 0.409 4.878 4.470 -0.002 0.000 0.194 233 S C -2.571 171.871 174.600 -0.264 0.000 1.547 233 S CA -1.060 57.041 58.200 -0.165 0.000 1.186 233 S CB 0.847 63.981 63.200 -0.110 0.000 1.069 233 S HN 0.072 nan 8.310 nan 0.000 0.473 234 P HA 0.248 nan 4.420 nan 0.000 0.272 234 P C -0.665 176.510 177.300 -0.207 0.000 1.223 234 P CA -0.414 62.363 63.100 -0.537 0.000 0.784 234 P CB 0.491 31.519 31.700 -1.120 0.000 0.923 235 I N 2.735 123.241 120.570 -0.107 0.000 2.404 235 I HA 0.342 4.511 4.170 -0.002 0.000 0.293 235 I C -0.171 175.990 176.117 0.074 0.000 0.992 235 I CA -0.768 60.531 61.300 -0.002 0.000 1.149 235 I CB 1.111 39.109 38.000 -0.003 0.000 1.315 235 I HN 0.241 nan 8.210 nan 0.000 0.446 236 L N 7.957 129.273 121.223 0.154 0.000 2.329 236 L HA 0.731 5.070 4.340 -0.002 0.000 0.279 236 L C -0.964 176.004 176.870 0.162 0.000 1.014 236 L CA -0.344 54.607 54.840 0.185 0.000 0.814 236 L CB 1.844 44.044 42.059 0.236 0.000 1.257 236 L HN 0.296 nan 8.230 nan 0.000 0.424 237 V N 5.337 125.324 119.914 0.121 0.000 2.623 237 V HA 0.576 4.695 4.120 -0.002 0.000 0.304 237 V C -0.708 175.378 176.094 -0.013 0.000 1.054 237 V CA -0.640 61.694 62.300 0.057 0.000 0.882 237 V CB 2.135 33.987 31.823 0.047 0.000 1.002 237 V HN 0.564 nan 8.190 nan 0.000 0.424 238 V N 3.856 123.702 119.914 -0.112 0.000 2.581 238 V HA 0.891 5.010 4.120 -0.002 0.000 0.303 238 V C 0.026 175.989 176.094 -0.219 0.000 1.041 238 V CA -0.284 61.830 62.300 -0.310 0.000 0.907 238 V CB 2.061 33.627 31.823 -0.429 0.000 0.994 238 V HN 1.060 nan 8.190 nan 0.000 0.442 239 S N 1.241 116.781 115.700 -0.266 0.000 2.638 239 S HA 0.516 4.984 4.470 -0.002 0.000 0.274 239 S C -0.541 173.951 174.600 -0.181 0.000 1.157 239 S CA -0.834 57.267 58.200 -0.165 0.000 0.826 239 S CB 1.593 64.733 63.200 -0.099 0.000 1.139 239 S HN 0.556 nan 8.310 nan 0.000 0.474 240 T N 1.866 116.346 114.554 -0.123 0.000 2.902 240 T HA 0.469 4.818 4.350 -0.002 0.000 0.301 240 T C 0.738 175.386 174.700 -0.088 0.000 1.012 240 T CA 0.561 62.596 62.100 -0.107 0.000 1.151 240 T CB -0.011 68.811 68.868 -0.076 0.000 0.946 240 T HN 0.918 nan 8.240 nan 0.000 0.542 241 G N 1.297 110.050 108.800 -0.079 0.000 2.461 241 G HA2 0.484 4.442 3.960 -0.002 0.000 0.329 241 G HA3 0.484 4.442 3.960 -0.002 0.000 0.329 241 G C 0.982 175.863 174.900 -0.031 0.000 1.170 241 G CA -0.228 44.844 45.100 -0.047 0.000 0.935 241 G HN 0.726 nan 8.290 nan 0.000 0.492 242 T N -2.524 112.018 114.554 -0.021 0.000 3.071 242 T HA 0.289 4.638 4.350 -0.002 0.000 0.239 242 T C 0.733 175.427 174.700 -0.010 0.000 0.997 242 T CA 0.428 62.518 62.100 -0.017 0.000 1.134 242 T CB 0.157 69.014 68.868 -0.018 0.000 0.928 242 T HN 0.461 nan 8.240 nan 0.000 0.453 243 K N 0.687 121.084 120.400 -0.005 0.000 2.535 243 K HA 0.660 4.978 4.320 -0.002 0.000 0.251 243 K C -1.335 175.272 176.600 0.012 0.000 0.942 243 K CA -0.807 55.481 56.287 0.002 0.000 0.798 243 K CB 2.215 34.713 32.500 -0.004 0.000 1.267 243 K HN 0.338 nan 8.250 nan 0.000 0.434 244 A N 3.412 126.248 122.820 0.026 0.000 2.546 244 A HA 0.084 4.403 4.320 -0.002 0.000 0.243 244 A C -0.253 177.355 177.584 0.041 0.000 1.063 244 A CA 0.263 52.327 52.037 0.046 0.000 0.757 244 A CB 0.024 19.058 19.000 0.056 0.000 0.991 244 A HN 0.739 nan 8.150 nan 0.000 0.503 245 D N 1.432 121.864 120.400 0.054 0.000 2.362 245 D HA 0.176 4.815 4.640 -0.002 0.000 0.242 245 D C 0.611 176.970 176.300 0.098 0.000 1.132 245 D CA 0.197 54.227 54.000 0.049 0.000 0.907 245 D CB 0.780 41.620 40.800 0.066 0.000 1.195 245 D HN 0.736 nan 8.370 nan 0.000 0.429 246 E N 0.955 121.217 120.200 0.103 0.000 2.373 246 E HA 0.109 4.458 4.350 -0.002 0.000 0.263 246 E C -0.615 176.109 176.600 0.205 0.000 1.073 246 E CA -0.699 55.773 56.400 0.121 0.000 0.894 246 E CB 0.744 30.502 29.700 0.097 0.000 1.008 246 E HN 0.178 nan 8.360 nan 0.000 0.420 247 D N 1.801 122.281 120.400 0.133 0.000 2.472 247 D HA -0.053 4.586 4.640 -0.002 0.000 0.237 247 D C 0.066 176.406 176.300 0.066 0.000 1.141 247 D CA 0.139 54.195 54.000 0.093 0.000 0.875 247 D CB 0.320 41.146 40.800 0.043 0.000 1.192 247 D HN 0.383 nan 8.370 nan 0.000 0.450 248 N N 2.978 121.590 118.700 -0.147 0.000 2.429 248 N HA -0.013 4.726 4.740 -0.002 0.000 0.271 248 N C -1.377 174.052 175.510 -0.135 0.000 1.272 248 N CA -1.248 51.565 53.050 -0.395 0.000 0.921 248 N CB 0.864 38.914 38.487 -0.729 0.000 1.128 248 N HN 0.195 nan 8.380 nan 0.000 0.481 249 P HA -0.090 nan 4.420 nan 0.000 0.220 249 P C -0.012 177.278 177.300 -0.017 0.000 1.148 249 P CA 0.594 63.692 63.100 -0.003 0.000 0.803 249 P CB 0.221 31.941 31.700 0.033 0.000 0.782 250 D N 1.414 121.791 120.400 -0.039 0.000 2.346 250 D HA 0.017 4.656 4.640 -0.002 0.000 0.260 250 D C 0.894 177.174 176.300 -0.033 0.000 1.252 250 D CA 0.302 54.284 54.000 -0.030 0.000 0.895 250 D CB 0.586 41.364 40.800 -0.036 0.000 1.097 250 D HN 0.052 nan 8.370 nan 0.000 0.489 251 T N 0.670 115.219 114.554 -0.008 0.000 3.219 251 T HA 0.258 4.607 4.350 -0.002 0.000 0.249 251 T C 1.146 175.857 174.700 0.019 0.000 1.099 251 T CA -0.394 61.713 62.100 0.011 0.000 0.988 251 T CB -0.109 68.767 68.868 0.014 0.000 0.999 251 T HN 0.314 nan 8.240 nan 0.000 0.550 252 G N 1.577 110.379 108.800 0.003 0.000 2.391 252 G HA2 0.315 4.274 3.960 -0.002 0.000 0.234 252 G HA3 0.315 4.274 3.960 -0.002 0.000 0.234 252 G C 0.910 175.820 174.900 0.017 0.000 1.284 252 G CA 0.229 45.331 45.100 0.005 0.000 0.873 252 G HN 0.448 nan 8.290 nan 0.000 0.549 253 T N -1.376 113.194 114.554 0.026 0.000 3.023 253 T HA 0.096 4.445 4.350 -0.002 0.000 0.253 253 T C 0.628 175.333 174.700 0.009 0.000 1.038 253 T CA 0.272 62.403 62.100 0.051 0.000 0.962 253 T CB 0.031 68.933 68.868 0.056 0.000 1.018 253 T HN 0.625 nan 8.240 nan 0.000 0.521 254 D N 2.791 123.185 120.400 -0.009 0.000 2.358 254 D HA 0.019 4.658 4.640 -0.002 0.000 0.258 254 D C -0.176 176.093 176.300 -0.051 0.000 1.223 254 D CA -0.284 53.703 54.000 -0.022 0.000 0.886 254 D CB 0.125 40.918 40.800 -0.011 0.000 1.120 254 D HN 0.159 nan 8.370 nan 0.000 0.482 255 N N 0.144 118.794 118.700 -0.084 0.000 2.741 255 N HA -0.172 4.566 4.740 -0.002 0.000 0.250 255 N C -0.276 175.086 175.510 -0.247 0.000 1.115 255 N CA 0.950 53.908 53.050 -0.153 0.000 0.724 255 N CB -1.366 37.079 38.487 -0.071 0.000 1.090 255 N HN 0.745 nan 8.380 nan 0.000 0.558 256 A N 0.277 122.945 122.820 -0.254 0.000 2.354 256 A HA 0.509 4.828 4.320 -0.002 0.000 0.269 256 A C 0.546 177.719 177.584 -0.686 0.000 1.109 256 A CA 0.111 51.896 52.037 -0.421 0.000 0.800 256 A CB 0.872 19.660 19.000 -0.353 0.000 1.045 256 A HN 0.078 nan 8.150 nan 0.000 0.489 257 K N 1.048 120.924 120.400 -0.875 0.000 2.259 257 K HA 0.563 4.881 4.320 -0.002 0.000 0.252 257 K C -1.692 174.578 176.600 -0.550 0.000 0.936 257 K CA -0.172 55.627 56.287 -0.813 0.000 0.810 257 K CB 1.628 33.401 32.500 -1.211 0.000 1.143 257 K HN 0.653 nan 8.250 nan 0.000 0.427 258 Y N 0.511 120.855 120.300 0.074 0.000 2.499 258 Y HA 0.456 5.005 4.550 -0.002 0.000 0.347 258 Y C -0.335 175.775 175.900 0.350 0.000 0.987 258 Y CA -1.257 56.962 58.100 0.199 0.000 1.044 258 Y CB 1.753 40.232 38.460 0.031 0.000 1.245 258 Y HN 0.346 nan 8.280 nan 0.000 0.461 259 L N 3.375 124.820 121.223 0.371 0.000 2.280 259 L HA 0.471 4.810 4.340 -0.002 0.000 0.287 259 L C -1.759 175.327 176.870 0.360 0.000 1.023 259 L CA -0.679 54.325 54.840 0.273 0.000 0.819 259 L CB 0.281 42.228 42.059 -0.186 0.000 1.212 259 L HN 0.614 nan 8.230 nan 0.000 0.420 260 Y N 6.460 126.944 120.300 0.307 0.000 2.335 260 Y HA 0.652 5.201 4.550 -0.002 0.000 0.338 260 Y C -1.160 175.011 175.900 0.451 0.000 0.977 260 Y CA -0.458 57.838 58.100 0.326 0.000 1.114 260 Y CB 1.038 39.738 38.460 0.400 0.000 1.182 260 Y HN 0.662 nan 8.280 nan 0.000 0.463 261 Y N 2.716 122.832 120.300 -0.306 0.000 2.713 261 Y HA 0.686 5.234 4.550 -0.002 0.000 0.335 261 Y C 0.317 176.034 175.900 -0.305 0.000 1.222 261 Y CA -1.177 56.721 58.100 -0.337 0.000 1.061 261 Y CB 0.347 38.603 38.460 -0.340 0.000 1.314 261 Y HN 0.957 nan 8.280 nan 0.000 0.453 262 G N 1.136 109.834 108.800 -0.170 0.000 2.614 262 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.303 262 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.303 262 G C -0.257 174.731 174.900 0.147 0.000 1.270 262 G CA 0.539 45.630 45.100 -0.015 0.000 0.988 262 G HN 0.899 nan 8.290 nan 0.000 0.551 263 E N 2.096 122.273 120.200 -0.038 0.000 2.222 263 E HA 0.257 4.606 4.350 -0.002 0.000 0.312 263 E C 0.625 177.168 176.600 -0.096 0.000 1.263 263 E CA 0.710 57.094 56.400 -0.027 0.000 1.356 263 E CB -0.285 29.394 29.700 -0.036 0.000 1.180 263 E HN 0.627 nan 8.360 nan 0.000 0.494 264 D N 0.907 121.242 120.400 -0.108 0.000 2.772 264 D HA -0.183 4.456 4.640 -0.002 0.000 0.233 264 D C -0.555 175.609 176.300 -0.226 0.000 1.143 264 D CA 0.316 54.262 54.000 -0.091 0.000 0.700 264 D CB -0.649 40.207 40.800 0.094 0.000 1.076 264 D HN 0.263 nan 8.370 nan 0.000 0.430 265 I N 0.580 120.835 120.570 -0.525 0.000 2.371 265 I HA 0.227 4.396 4.170 -0.002 0.000 0.290 265 I C 0.692 176.519 176.117 -0.485 0.000 1.028 265 I CA -0.428 60.541 61.300 -0.552 0.000 1.345 265 I CB 0.873 38.300 38.000 -0.954 0.000 1.407 265 I HN 0.298 nan 8.210 nan 0.000 0.501 266 C N 8.165 127.372 119.300 -0.155 0.000 2.346 266 C HA 0.508 4.967 4.460 -0.002 0.000 0.326 266 C C -0.212 174.812 174.990 0.056 0.000 1.224 266 C CA -0.610 58.440 59.018 0.053 0.000 1.408 266 C CB 0.433 28.246 27.740 0.122 0.000 2.089 266 C HN 0.669 nan 8.230 nan 0.000 0.456 267 K N 4.086 124.552 120.400 0.111 0.000 2.259 267 K HA 0.383 4.701 4.320 -0.002 0.000 0.252 267 K C -0.612 176.061 176.600 0.122 0.000 0.936 267 K CA -0.482 55.856 56.287 0.086 0.000 0.810 267 K CB 2.094 34.614 32.500 0.032 0.000 1.143 267 K HN 0.728 nan 8.250 nan 0.000 0.427 268 K N 2.592 123.032 120.400 0.066 0.000 2.234 268 K HA 0.242 4.561 4.320 -0.002 0.000 0.282 268 K C -0.561 175.926 176.600 -0.188 0.000 1.039 268 K CA -0.378 55.836 56.287 -0.121 0.000 0.928 268 K CB 0.433 32.835 32.500 -0.164 0.000 1.039 268 K HN 0.234 nan 8.250 nan 0.000 0.470 269 F N 2.580 122.400 119.950 -0.216 0.000 2.435 269 F HA 0.123 4.649 4.527 -0.002 0.000 0.316 269 F C 0.177 175.944 175.800 -0.055 0.000 1.220 269 F CA 0.255 58.239 58.000 -0.026 0.000 1.241 269 F CB 0.372 39.402 39.000 0.050 0.000 1.234 269 F HN 0.427 nan 8.300 nan 0.000 0.569 270 Y N 0.597 121.069 120.300 0.285 0.000 2.328 270 Y HA 0.166 4.714 4.550 -0.002 0.000 0.337 270 Y C 0.042 176.035 175.900 0.155 0.000 1.008 270 Y CA -0.894 57.303 58.100 0.161 0.000 1.129 270 Y CB 0.762 39.279 38.460 0.095 0.000 1.185 270 Y HN 0.347 nan 8.280 nan 0.000 0.476 271 D N 3.674 124.175 120.400 0.168 0.000 2.336 271 D HA 0.055 4.694 4.640 -0.002 0.000 0.249 271 D C 0.157 176.397 176.300 -0.101 0.000 1.213 271 D CA -0.052 53.866 54.000 -0.136 0.000 0.870 271 D CB 0.913 41.645 40.800 -0.113 0.000 1.076 271 D HN 0.400 nan 8.370 nan 0.000 0.483 272 K N 2.457 122.757 120.400 -0.166 0.000 2.404 272 K HA 0.291 4.610 4.320 -0.002 0.000 0.194 272 K C 0.977 177.510 176.600 -0.112 0.000 1.023 272 K CA 0.022 56.259 56.287 -0.083 0.000 1.094 272 K CB -0.090 32.384 32.500 -0.044 0.000 0.841 272 K HN 0.695 nan 8.250 nan 0.000 0.523 273 G N 1.771 110.460 108.800 -0.185 0.000 2.712 273 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.686 273 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.686 273 G C -0.454 174.368 174.900 -0.130 0.000 1.321 273 G CA -0.417 44.601 45.100 -0.136 0.000 0.813 273 G HN 0.379 nan 8.290 nan 0.000 0.599 274 N N 0.149 118.797 118.700 -0.087 0.000 2.758 274 N HA -0.230 4.509 4.740 -0.002 0.000 0.248 274 N C 0.689 176.172 175.510 -0.045 0.000 1.076 274 N CA 0.527 53.548 53.050 -0.048 0.000 0.696 274 N CB -0.660 37.807 38.487 -0.032 0.000 0.979 274 N HN 1.162 nan 8.380 nan 0.000 0.550 275 N N -1.333 117.322 118.700 -0.075 0.000 2.714 275 N HA -0.202 4.537 4.740 -0.002 0.000 0.250 275 N C -0.784 174.719 175.510 -0.012 0.000 1.117 275 N CA 1.313 54.372 53.050 0.014 0.000 0.719 275 N CB -0.808 37.782 38.487 0.172 0.000 1.081 275 N HN 0.598 nan 8.380 nan 0.000 0.557 276 I N 1.001 121.435 120.570 -0.227 0.000 2.362 276 I HA 0.262 4.431 4.170 -0.002 0.000 0.289 276 I C -0.211 175.711 176.117 -0.325 0.000 0.994 276 I CA -0.666 60.560 61.300 -0.123 0.000 1.158 276 I CB 0.759 38.729 38.000 -0.049 0.000 1.315 276 I HN -0.109 nan 8.210 nan 0.000 0.451 277 Y N 4.549 124.859 120.300 0.017 0.000 2.446 277 Y HA 0.581 5.130 4.550 -0.002 0.000 0.338 277 Y C 0.089 176.136 175.900 0.245 0.000 1.055 277 Y CA -0.612 57.520 58.100 0.055 0.000 1.101 277 Y CB 1.776 40.105 38.460 -0.219 0.000 1.221 277 Y HN 0.468 nan 8.280 nan 0.000 0.460 278 E N 2.222 122.769 120.200 0.579 0.000 2.366 278 E HA 0.667 5.015 4.350 -0.002 0.000 0.278 278 E C -2.350 174.543 176.600 0.489 0.000 0.923 278 E CA -0.886 55.827 56.400 0.521 0.000 0.761 278 E CB 2.465 32.318 29.700 0.256 0.000 1.231 278 E HN 0.573 nan 8.360 nan 0.000 0.443 279 L N 2.063 123.481 121.223 0.324 0.000 2.666 279 L HA 0.410 4.749 4.340 -0.002 0.000 0.259 279 L C -1.733 175.238 176.870 0.168 0.000 0.919 279 L CA 0.036 54.963 54.840 0.144 0.000 0.927 279 L CB 2.348 44.273 42.059 -0.223 0.000 1.423 279 L HN 0.555 nan 8.230 nan 0.000 0.426 280 T N 4.046 118.681 114.554 0.134 0.000 2.807 280 T HA 0.808 5.157 4.350 -0.002 0.000 0.279 280 T C -0.645 174.135 174.700 0.134 0.000 0.993 280 T CA -0.294 61.888 62.100 0.137 0.000 0.970 280 T CB 1.466 70.374 68.868 0.066 0.000 0.950 280 T HN 0.676 nan 8.240 nan 0.000 0.441 281 V N -0.184 119.836 119.914 0.177 0.000 3.102 281 V HA 0.665 4.783 4.120 -0.002 0.000 0.312 281 V C -0.765 175.418 176.094 0.149 0.000 1.135 281 V CA -1.157 61.237 62.300 0.156 0.000 1.022 281 V CB 2.286 34.211 31.823 0.169 0.000 1.056 281 V HN 0.662 nan 8.190 nan 0.000 0.436 282 D N 1.743 122.216 120.400 0.121 0.000 2.558 282 D HA 0.233 4.872 4.640 -0.002 0.000 0.221 282 D C -0.382 175.981 176.300 0.106 0.000 1.143 282 D CA -0.262 53.794 54.000 0.094 0.000 1.010 282 D CB -0.164 40.673 40.800 0.062 0.000 1.068 282 D HN 0.508 nan 8.370 nan 0.000 0.511 283 F N 2.062 121.973 119.950 -0.065 0.000 2.553 283 F HA 0.145 4.670 4.527 -0.002 0.000 0.356 283 F C 0.493 176.227 175.800 -0.111 0.000 1.142 283 F CA 0.447 58.332 58.000 -0.192 0.000 1.322 283 F CB 0.599 39.486 39.000 -0.188 0.000 1.126 283 F HN 0.228 nan 8.300 nan 0.000 0.599 284 E N 4.049 123.780 120.200 -0.782 0.000 2.428 284 E HA 0.285 4.634 4.350 -0.002 0.000 0.307 284 E C -1.901 174.351 176.600 -0.580 0.000 0.902 284 E CA -0.344 55.791 56.400 -0.442 0.000 0.799 284 E CB 1.162 30.765 29.700 -0.161 0.000 1.351 284 E HN 0.591 nan 8.360 nan 0.000 0.392 285 S N 1.909 117.309 115.700 -0.500 0.000 2.533 285 S HA 0.347 4.816 4.470 -0.002 0.000 0.271 285 S C 0.480 174.997 174.600 -0.139 0.000 1.143 285 S CA 0.133 58.110 58.200 -0.371 0.000 0.891 285 S CB 1.586 64.431 63.200 -0.592 0.000 1.105 285 S HN 0.559 nan 8.310 nan 0.000 0.468 286 T N 0.416 114.936 114.554 -0.056 0.000 3.044 286 T HA 0.093 4.442 4.350 -0.002 0.000 0.255 286 T C 1.596 176.388 174.700 0.154 0.000 1.073 286 T CA 0.367 62.508 62.100 0.069 0.000 1.125 286 T CB -0.260 68.681 68.868 0.122 0.000 0.908 286 T HN 0.836 nan 8.240 nan 0.000 0.480 287 W N 2.060 123.426 121.300 0.109 0.000 2.996 287 W HA 0.513 5.171 4.660 -0.003 0.000 0.270 287 W C 0.711 177.335 176.519 0.175 0.000 1.280 287 W CA -0.092 57.325 57.345 0.121 0.000 1.549 287 W CB -0.616 28.899 29.460 0.091 0.000 1.079 287 W HN 0.556 nan 8.180 nan 0.000 0.629 288 G N 2.354 110.930 108.800 -0.373 0.000 2.341 288 G HA2 0.062 4.021 3.960 -0.002 0.000 0.196 288 G HA3 0.062 4.021 3.960 -0.002 0.000 0.196 288 G C -1.186 173.261 174.900 -0.754 0.000 1.231 288 G CA -0.167 44.789 45.100 -0.239 0.000 1.155 288 G HN 0.748 nan 8.290 nan 0.000 0.529 289 L N -2.561 118.453 121.223 -0.349 0.000 2.502 289 L HA 1.005 5.344 4.340 -0.002 0.000 0.253 289 L C -0.870 176.180 176.870 0.300 0.000 1.070 289 L CA -1.275 53.474 54.840 -0.151 0.000 0.871 289 L CB 1.915 43.996 42.059 0.037 0.000 1.487 289 L HN 0.905 nan 8.230 nan 0.000 0.408 290 L N 0.987 122.505 121.223 0.492 0.000 2.465 290 L HA 0.575 4.914 4.340 -0.002 0.000 0.257 290 L C -1.333 175.828 176.870 0.485 0.000 0.988 290 L CA -0.651 54.514 54.840 0.543 0.000 0.827 290 L CB 2.447 44.945 42.059 0.731 0.000 1.397 290 L HN 0.462 nan 8.230 nan 0.000 0.410 291 I N 1.983 122.812 120.570 0.433 0.000 2.412 291 I HA 0.512 4.681 4.170 -0.002 0.000 0.296 291 I C -0.121 176.222 176.117 0.377 0.000 0.987 291 I CA -0.412 61.118 61.300 0.384 0.000 1.180 291 I CB 1.657 39.844 38.000 0.311 0.000 1.340 291 I HN 0.593 nan 8.210 nan 0.000 0.455 292 R N 2.643 123.308 120.500 0.275 0.000 2.803 292 R HA 0.536 4.875 4.340 -0.002 0.000 0.276 292 R C 0.414 176.798 176.300 0.140 0.000 0.978 292 R CA -0.548 55.652 56.100 0.166 0.000 0.939 292 R CB 1.857 32.087 30.300 -0.116 0.000 1.179 292 R HN 0.681 nan 8.270 nan 0.000 0.472 293 T N -3.363 111.255 114.554 0.106 0.000 3.085 293 T HA 0.150 4.499 4.350 -0.002 0.000 0.264 293 T C 0.321 175.074 174.700 0.088 0.000 1.019 293 T CA -0.312 61.796 62.100 0.014 0.000 0.910 293 T CB 0.293 69.169 68.868 0.014 0.000 1.059 293 T HN 0.337 nan 8.240 nan 0.000 0.542 294 S N 1.780 117.482 115.700 0.003 0.000 2.541 294 S HA 0.514 4.983 4.470 -0.002 0.000 0.271 294 S C -0.736 173.480 174.600 -0.640 0.000 1.133 294 S CA -0.691 57.389 58.200 -0.200 0.000 0.876 294 S CB 1.355 64.435 63.200 -0.200 0.000 1.105 294 S HN 0.339 nan 8.310 nan 0.000 0.470 295 N N 2.124 120.339 118.700 -0.808 0.000 2.238 295 N HA 0.276 5.015 4.740 -0.002 0.000 0.235 295 N C 0.124 175.325 175.510 -0.516 0.000 1.209 295 N CA -0.085 52.404 53.050 -0.936 0.000 0.879 295 N CB 0.432 38.077 38.487 -1.404 0.000 1.136 295 N HN 0.593 nan 8.380 nan 0.000 0.517 296 A N 0.231 122.816 122.820 -0.391 0.000 2.346 296 A HA 0.369 4.688 4.320 -0.002 0.000 0.252 296 A C 1.394 178.869 177.584 -0.181 0.000 1.089 296 A CA 0.060 51.974 52.037 -0.206 0.000 0.797 296 A CB 0.407 19.350 19.000 -0.095 0.000 1.047 296 A HN 0.258 nan 8.150 nan 0.000 0.494 297 S N -0.014 115.667 115.700 -0.031 0.000 2.382 297 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 297 S C 0.548 175.254 174.600 0.177 0.000 1.027 297 S CA 1.035 59.273 58.200 0.064 0.000 0.991 297 S CB -0.428 62.825 63.200 0.089 0.000 0.823 297 S HN 0.606 nan 8.310 nan 0.000 0.469 298 F N 0.891 120.871 119.950 0.050 0.000 2.384 298 F HA 0.498 5.024 4.527 -0.002 0.000 0.338 298 F C -1.080 174.803 175.800 0.140 0.000 1.103 298 F CA -1.313 56.765 58.000 0.130 0.000 1.157 298 F CB 0.612 39.648 39.000 0.059 0.000 1.167 298 F HN 0.094 nan 8.300 nan 0.000 0.529 299 W N 7.426 128.140 121.300 -0.976 0.000 2.288 299 W HA 0.429 5.088 4.660 -0.001 0.000 0.325 299 W C -2.332 173.832 176.519 -0.591 0.000 1.019 299 W CA -2.438 54.539 57.345 -0.613 0.000 1.403 299 W CB -0.049 29.108 29.460 -0.504 0.000 1.226 299 W HN 0.365 nan 8.180 nan 0.000 0.391 300 P HA 0.084 nan 4.420 nan 0.000 0.271 300 P C 0.134 177.492 177.300 0.096 0.000 1.218 300 P CA -0.232 62.966 63.100 0.163 0.000 0.780 300 P CB 0.753 32.551 31.700 0.164 0.000 0.901 301 S N 1.425 117.193 115.700 0.112 0.000 2.558 301 S HA 0.279 4.748 4.470 -0.002 0.000 0.291 301 S C 1.353 175.986 174.600 0.055 0.000 1.306 301 S CA 0.329 58.570 58.200 0.068 0.000 1.056 301 S CB -0.640 62.601 63.200 0.067 0.000 0.836 301 S HN 1.029 nan 8.310 nan 0.000 0.504 302 G N 2.174 110.987 108.800 0.021 0.000 2.184 302 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.264 302 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.264 302 G C 0.694 175.607 174.900 0.023 0.000 0.975 302 G CA 0.950 46.044 45.100 -0.010 0.000 0.642 302 G HN 1.813 nan 8.290 nan 0.000 0.536 303 T N -2.476 112.129 114.554 0.084 0.000 3.086 303 T HA 0.403 4.752 4.350 -0.002 0.000 0.250 303 T C 0.762 175.604 174.700 0.236 0.000 1.074 303 T CA 0.955 63.156 62.100 0.168 0.000 0.988 303 T CB 0.489 69.394 68.868 0.062 0.000 0.988 303 T HN 0.539 nan 8.240 nan 0.000 0.530 304 K N 0.865 121.369 120.400 0.173 0.000 2.263 304 K HA 0.382 4.701 4.320 -0.002 0.000 0.272 304 K C -1.681 174.995 176.600 0.127 0.000 1.033 304 K CA -0.816 55.638 56.287 0.279 0.000 0.884 304 K CB 0.549 33.228 32.500 0.298 0.000 1.107 304 K HN 0.191 nan 8.250 nan 0.000 0.460 305 Y N 2.066 122.512 120.300 0.244 0.000 2.328 305 Y HA 0.518 5.067 4.550 -0.002 0.000 0.337 305 Y C 0.744 176.790 175.900 0.244 0.000 0.966 305 Y CA -0.176 58.057 58.100 0.220 0.000 1.136 305 Y CB 2.251 40.856 38.460 0.243 0.000 1.170 305 Y HN 0.831 nan 8.280 nan 0.000 0.470 306 G N 0.643 109.631 108.800 0.314 0.000 2.871 306 G HA2 0.652 4.611 3.960 -0.002 0.000 0.282 306 G HA3 0.652 4.611 3.960 -0.002 0.000 0.282 306 G C -1.449 173.653 174.900 0.338 0.000 1.212 306 G CA -0.565 44.729 45.100 0.322 0.000 0.812 306 G HN 0.695 nan 8.290 nan 0.000 0.547 307 A N -0.124 122.893 122.820 0.329 0.000 2.354 307 A HA 0.543 4.862 4.320 -0.002 0.000 0.269 307 A C 1.576 179.248 177.584 0.147 0.000 1.109 307 A CA 0.719 52.948 52.037 0.320 0.000 0.800 307 A CB 0.813 20.037 19.000 0.375 0.000 1.045 307 A HN 1.621 nan 8.150 nan 0.000 0.489 308 S N 1.025 116.763 115.700 0.063 0.000 2.447 308 S HA 0.076 4.545 4.470 -0.002 0.000 0.233 308 S C 0.815 175.436 174.600 0.035 0.000 1.006 308 S CA 0.977 59.190 58.200 0.021 0.000 0.957 308 S CB -0.295 62.888 63.200 -0.028 0.000 0.773 308 S HN 1.506 nan 8.310 nan 0.000 0.507 309 S N -0.122 115.614 115.700 0.060 0.000 2.547 309 S HA 0.459 4.927 4.470 -0.002 0.000 0.270 309 S C 0.591 175.250 174.600 0.097 0.000 1.150 309 S CA -0.037 58.201 58.200 0.063 0.000 0.850 309 S CB 1.209 64.433 63.200 0.039 0.000 1.118 309 S HN 0.400 nan 8.310 nan 0.000 0.461 310 S N 1.751 117.506 115.700 0.091 0.000 2.507 310 S HA -0.054 4.415 4.470 -0.002 0.000 0.235 310 S C 1.604 176.268 174.600 0.107 0.000 0.988 310 S CA 1.261 59.525 58.200 0.108 0.000 0.944 310 S CB -0.655 62.602 63.200 0.095 0.000 0.762 310 S HN 1.110 nan 8.310 nan 0.000 0.526 311 S N 0.598 116.352 115.700 0.089 0.000 2.527 311 S HA 0.129 4.598 4.470 -0.002 0.000 0.222 311 S C 0.386 175.041 174.600 0.093 0.000 0.985 311 S CA -0.211 58.037 58.200 0.081 0.000 0.921 311 S CB -0.271 62.963 63.200 0.056 0.000 0.772 311 S HN 0.385 nan 8.310 nan 0.000 0.529 312 E N 2.703 122.974 120.200 0.117 0.000 2.052 312 E HA 0.345 4.693 4.350 -0.002 0.000 0.283 312 E C -0.231 176.551 176.600 0.303 0.000 1.071 312 E CA -0.037 56.459 56.400 0.159 0.000 0.851 312 E CB 0.698 30.454 29.700 0.094 0.000 1.066 312 E HN 0.371 nan 8.360 nan 0.000 0.396 313 K N 1.553 122.106 120.400 0.255 0.000 2.168 313 K HA 0.449 4.767 4.320 -0.002 0.000 0.239 313 K C -0.029 176.696 176.600 0.208 0.000 0.999 313 K CA -1.215 55.185 56.287 0.188 0.000 0.900 313 K CB 1.440 34.007 32.500 0.112 0.000 1.111 313 K HN 0.219 nan 8.250 nan 0.000 0.452 314 L N 0.748 121.919 121.223 -0.087 0.000 2.307 314 L HA 0.512 4.851 4.340 -0.002 0.000 0.284 314 L C -1.003 175.833 176.870 -0.057 0.000 1.023 314 L CA -0.146 54.562 54.840 -0.220 0.000 0.810 314 L CB 1.322 42.924 42.059 -0.761 0.000 1.231 314 L HN 0.747 nan 8.230 nan 0.000 0.423 315 A N 5.202 128.035 122.820 0.023 0.000 2.374 315 A HA 0.671 4.990 4.320 -0.002 0.000 0.317 315 A C -0.877 176.727 177.584 0.034 0.000 1.094 315 A CA -0.757 51.313 52.037 0.056 0.000 0.765 315 A CB 0.857 19.893 19.000 0.059 0.000 1.268 315 A HN 0.735 nan 8.150 nan 0.000 0.438 316 L N 2.162 123.407 121.223 0.037 0.000 2.485 316 L HA 0.050 4.389 4.340 -0.002 0.000 0.275 316 L C 0.237 177.102 176.870 -0.007 0.000 1.207 316 L CA 0.047 54.886 54.840 -0.002 0.000 0.855 316 L CB 0.047 42.096 42.059 -0.016 0.000 1.114 316 L HN 0.867 nan 8.230 nan 0.000 0.485 317 N N 2.205 120.892 118.700 -0.022 0.000 2.725 317 N HA -0.212 4.527 4.740 -0.002 0.000 0.251 317 N C -0.475 175.039 175.510 0.006 0.000 1.031 317 N CA 0.959 54.002 53.050 -0.011 0.000 0.720 317 N CB -0.804 37.674 38.487 -0.014 0.000 0.930 317 N HN 0.606 nan 8.380 nan 0.000 0.543 318 K N 0.729 121.142 120.400 0.021 0.000 2.565 318 K HA 0.179 4.498 4.320 -0.002 0.000 0.251 318 K C -1.528 175.111 176.600 0.066 0.000 0.956 318 K CA -0.631 55.678 56.287 0.037 0.000 0.809 318 K CB 1.340 33.866 32.500 0.043 0.000 1.267 318 K HN -0.189 nan 8.250 nan 0.000 0.438 319 D N 3.116 123.547 120.400 0.052 0.000 2.531 319 D HA -0.039 4.599 4.640 -0.002 0.000 0.239 319 D C -0.837 175.523 176.300 0.101 0.000 1.144 319 D CA 0.746 54.784 54.000 0.064 0.000 0.869 319 D CB 0.090 40.901 40.800 0.020 0.000 1.160 319 D HN 0.286 nan 8.370 nan 0.000 0.484 320 F N 2.133 122.075 119.950 -0.013 0.000 2.449 320 F HA 0.266 4.791 4.527 -0.003 0.000 0.342 320 F C 0.156 175.951 175.800 -0.008 0.000 1.127 320 F CA -1.035 56.958 58.000 -0.013 0.000 0.975 320 F CB 0.979 39.968 39.000 -0.018 0.000 1.146 320 F HN -0.022 nan 8.300 nan 0.000 0.444 321 K N 7.560 127.646 120.400 -0.523 0.000 2.292 321 K HA 0.310 4.629 4.320 -0.002 0.000 0.290 321 K C -0.677 175.763 176.600 -0.267 0.000 1.083 321 K CA -0.150 55.945 56.287 -0.321 0.000 0.918 321 K CB 0.546 32.868 32.500 -0.296 0.000 1.089 321 K HN 0.610 nan 8.250 nan 0.000 0.473 322 L N 2.094 123.321 121.223 0.007 0.000 2.371 322 L HA 0.229 4.568 4.340 -0.002 0.000 0.272 322 L C 0.689 177.626 176.870 0.112 0.000 1.124 322 L CA -0.113 54.831 54.840 0.173 0.000 0.816 322 L CB 1.234 43.434 42.059 0.235 0.000 1.129 322 L HN 0.544 nan 8.230 nan 0.000 0.448 323 T N 0.353 114.990 114.554 0.138 0.000 2.893 323 T HA 0.240 4.589 4.350 -0.002 0.000 0.291 323 T C 0.321 174.968 174.700 -0.089 0.000 1.028 323 T CA -0.525 61.593 62.100 0.030 0.000 0.995 323 T CB 1.647 70.509 68.868 -0.009 0.000 1.051 323 T HN 0.664 nan 8.240 nan 0.000 0.470 324 N N 2.307 120.872 118.700 -0.226 0.000 2.415 324 N HA 0.334 5.073 4.740 -0.002 0.000 0.174 324 N C 0.699 176.077 175.510 -0.219 0.000 1.048 324 N CA 0.371 53.144 53.050 -0.461 0.000 0.895 324 N CB 0.089 38.319 38.487 -0.428 0.000 1.036 324 N HN 0.806 nan 8.380 nan 0.000 0.449 325 A N 0.218 122.967 122.820 -0.120 0.000 2.561 325 A HA 0.428 4.747 4.320 -0.002 0.000 0.234 325 A C 1.464 179.016 177.584 -0.053 0.000 1.055 325 A CA 0.505 52.501 52.037 -0.069 0.000 0.756 325 A CB -1.023 17.950 19.000 -0.045 0.000 0.986 325 A HN 0.613 nan 8.150 nan 0.000 0.505 326 G N 1.547 110.323 108.800 -0.039 0.000 2.661 326 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.327 326 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.327 326 G C 0.334 175.215 174.900 -0.032 0.000 1.320 326 G CA 1.028 46.111 45.100 -0.029 0.000 0.997 326 G HN 1.733 nan 8.290 nan 0.000 0.543 327 N N 2.004 120.689 118.700 -0.025 0.000 2.800 327 N HA 0.563 5.302 4.740 -0.002 0.000 0.240 327 N C -2.526 172.979 175.510 -0.008 0.000 1.096 327 N CA -1.329 51.704 53.050 -0.029 0.000 0.877 327 N CB 1.035 39.496 38.487 -0.043 0.000 1.138 327 N HN 0.334 nan 8.380 nan 0.000 0.509 328 P HA 0.084 nan 4.420 nan 0.000 0.266 328 P C -0.655 176.689 177.300 0.074 0.000 1.193 328 P CA -0.139 62.992 63.100 0.051 0.000 0.770 328 P CB 0.592 32.338 31.700 0.077 0.000 0.836 329 A N 3.004 125.884 122.820 0.100 0.000 2.313 329 A HA 0.246 4.565 4.320 -0.002 0.000 0.261 329 A C 0.375 178.068 177.584 0.182 0.000 1.090 329 A CA -0.499 51.608 52.037 0.116 0.000 0.807 329 A CB -0.013 19.057 19.000 0.116 0.000 1.055 329 A HN 0.554 nan 8.150 nan 0.000 0.492 330 N N -0.069 118.760 118.700 0.215 0.000 2.479 330 N HA 0.157 4.896 4.740 -0.002 0.000 0.257 330 N C -0.489 175.177 175.510 0.259 0.000 1.232 330 N CA 0.353 53.611 53.050 0.348 0.000 0.920 330 N CB 0.347 39.145 38.487 0.519 0.000 1.105 330 N HN 0.504 nan 8.380 nan 0.000 0.444 331 I N 2.407 123.099 120.570 0.202 0.000 2.312 331 I HA 0.169 4.337 4.170 -0.002 0.000 0.291 331 I C 0.398 176.451 176.117 -0.107 0.000 1.031 331 I CA 0.038 61.315 61.300 -0.038 0.000 1.293 331 I CB 0.257 38.109 38.000 -0.248 0.000 1.403 331 I HN 0.217 nan 8.210 nan 0.000 0.484 332 M N 5.518 125.069 119.600 -0.081 0.000 2.578 332 M HA 0.482 4.961 4.480 -0.002 0.000 0.321 332 M C -0.659 175.571 176.300 -0.116 0.000 1.182 332 M CA -0.635 54.653 55.300 -0.019 0.000 0.965 332 M CB 1.959 34.625 32.600 0.110 0.000 1.694 332 M HN 0.215 nan 8.290 nan 0.000 0.461 333 F N 1.131 121.060 119.950 -0.036 0.000 2.418 333 F HA 0.045 4.570 4.527 -0.002 0.000 0.341 333 F C 1.534 177.331 175.800 -0.006 0.000 1.120 333 F CA -0.208 57.762 58.000 -0.051 0.000 1.232 333 F CB 0.457 39.418 39.000 -0.066 0.000 1.175 333 F HN 0.666 nan 8.300 nan 0.000 0.569 334 D N -0.864 119.638 120.400 0.170 0.000 2.403 334 D HA -0.154 4.485 4.640 -0.002 0.000 0.227 334 D C 1.552 177.918 176.300 0.109 0.000 0.995 334 D CA 1.179 55.249 54.000 0.117 0.000 0.928 334 D CB -0.678 40.176 40.800 0.090 0.000 0.887 334 D HN 0.420 nan 8.370 nan 0.000 0.529 335 S N -1.322 114.455 115.700 0.129 0.000 2.524 335 S HA -0.017 4.452 4.470 -0.002 0.000 0.216 335 S C 0.934 175.582 174.600 0.079 0.000 0.987 335 S CA -0.403 57.843 58.200 0.077 0.000 0.909 335 S CB -0.365 62.855 63.200 0.034 0.000 0.781 335 S HN 0.200 nan 8.310 nan 0.000 0.521 336 Q N 2.222 122.092 119.800 0.116 0.000 2.472 336 Q HA 0.331 4.670 4.340 -0.002 0.000 0.227 336 Q C -0.629 175.428 176.000 0.095 0.000 1.156 336 Q CA -0.022 55.846 55.803 0.108 0.000 0.924 336 Q CB 0.407 29.234 28.738 0.148 0.000 1.354 336 Q HN 0.430 nan 8.270 nan 0.000 0.525 337 Q N 1.665 121.511 119.800 0.076 0.000 2.387 337 Q HA 0.473 4.811 4.340 -0.002 0.000 0.273 337 Q C -0.262 175.767 176.000 0.049 0.000 1.089 337 Q CA -0.798 55.050 55.803 0.075 0.000 0.824 337 Q CB 2.369 31.156 28.738 0.081 0.000 1.367 337 Q HN 0.560 nan 8.270 nan 0.000 0.443 338 I N 0.976 121.562 120.570 0.026 0.000 2.581 338 I HA 0.143 4.312 4.170 -0.002 0.000 0.288 338 I C 0.254 176.293 176.117 -0.130 0.000 1.047 338 I CA 0.142 61.393 61.300 -0.083 0.000 1.374 338 I CB 1.103 38.995 38.000 -0.180 0.000 1.423 338 I HN 0.346 nan 8.210 nan 0.000 0.549 339 T N 5.244 119.727 114.554 -0.118 0.000 2.829 339 T HA 0.461 4.810 4.350 -0.002 0.000 0.282 339 T C -0.848 173.864 174.700 0.019 0.000 0.990 339 T CA -0.207 61.916 62.100 0.039 0.000 1.028 339 T CB 0.555 69.491 68.868 0.113 0.000 0.951 339 T HN 0.180 nan 8.240 nan 0.000 0.460 340 Y N 1.922 122.474 120.300 0.420 0.000 2.509 340 Y HA 0.673 5.222 4.550 -0.001 0.000 0.341 340 Y C -0.158 176.219 175.900 0.794 0.000 1.038 340 Y CA -1.518 56.900 58.100 0.529 0.000 1.089 340 Y CB 1.349 40.066 38.460 0.429 0.000 1.241 340 Y HN 0.692 nan 8.280 nan 0.000 0.468 341 F N -0.992 119.417 119.950 0.766 0.000 2.577 341 F HA 0.629 5.158 4.527 0.003 0.000 0.318 341 F C -0.913 174.952 175.800 0.108 0.000 1.065 341 F CA -1.287 56.962 58.000 0.416 0.000 0.929 341 F CB 1.051 40.240 39.000 0.316 0.000 1.237 341 F HN 0.494 nan 8.300 nan 0.000 0.468 342 H N 0.937 119.742 119.070 -0.441 0.000 2.548 342 H HA 0.574 5.128 4.556 -0.004 0.000 0.331 342 H C -1.057 174.093 175.328 -0.297 0.000 1.093 342 H CA -0.272 55.164 56.048 -1.020 0.000 1.367 342 H CB 1.381 30.398 29.762 -1.241 0.000 1.455 342 H HN 0.751 nan 8.280 nan 0.000 0.519 343 S N 3.695 118.926 115.700 -0.781 0.000 2.571 343 S HA 0.101 4.570 4.470 -0.002 0.000 0.238 343 S C 0.470 174.806 174.600 -0.440 0.000 1.153 343 S CA -0.580 57.406 58.200 -0.357 0.000 1.141 343 S CB -0.128 63.115 63.200 0.073 0.000 1.133 343 S HN 0.942 nan 8.310 nan 0.000 0.464 344 H N 3.186 121.853 119.070 -0.672 0.000 2.387 344 H HA -0.049 4.504 4.556 -0.004 0.000 0.299 344 H C 0.602 175.643 175.328 -0.477 0.000 1.099 344 H CA 1.928 57.674 56.048 -0.503 0.000 1.315 344 H CB 0.091 29.569 29.762 -0.474 0.000 1.380 344 H HN 0.670 nan 8.280 nan 0.000 0.513 345 F N -0.194 119.752 119.950 -0.006 0.000 2.795 345 F HA 0.087 4.611 4.527 -0.004 0.000 0.303 345 F C 0.846 176.605 175.800 -0.070 0.000 1.186 345 F CA 0.201 58.160 58.000 -0.069 0.000 1.415 345 F CB -0.335 38.651 39.000 -0.023 0.000 1.106 345 F HN 0.214 nan 8.300 nan 0.000 0.558 346 C N 1.061 120.432 119.300 0.117 0.000 4.235 346 C HA -0.202 4.257 4.460 -0.002 0.000 0.301 346 C C 0.719 175.860 174.990 0.252 0.000 1.409 346 C CA 0.795 59.955 59.018 0.238 0.000 2.024 346 C CB -2.923 24.881 27.740 0.106 0.000 1.286 346 C HN 0.608 nan 8.230 nan 0.000 0.746 347 T N -0.807 113.729 114.554 -0.031 0.000 2.971 347 T HA 0.550 4.899 4.350 -0.002 0.000 0.304 347 T C 0.356 174.634 174.700 -0.703 0.000 1.038 347 T CA 0.243 62.105 62.100 -0.396 0.000 1.007 347 T CB 1.068 69.624 68.868 -0.519 0.000 1.055 347 T HN 0.359 nan 8.240 nan 0.000 0.451 348 D N 2.378 122.207 120.400 -0.951 0.000 2.332 348 D HA 0.055 4.694 4.640 -0.002 0.000 0.244 348 D C 0.727 176.920 176.300 -0.178 0.000 1.136 348 D CA -0.035 53.561 54.000 -0.673 0.000 0.884 348 D CB -0.090 40.338 40.800 -0.621 0.000 0.906 348 D HN 0.589 nan 8.370 nan 0.000 0.520 349 W N -0.161 120.914 121.300 -0.375 0.000 2.737 349 W HA 0.261 4.919 4.660 -0.003 0.000 0.262 349 W C 0.041 176.592 176.519 0.053 0.000 1.282 349 W CA -0.240 56.983 57.345 -0.202 0.000 1.386 349 W CB 0.073 29.372 29.460 -0.267 0.000 1.099 349 W HN -0.187 nan 8.180 nan 0.000 0.621 350 F N 0.117 120.075 119.950 0.014 0.000 2.523 350 F HA 0.706 5.234 4.527 0.002 0.000 0.329 350 F C 0.177 175.948 175.800 -0.049 0.000 1.061 350 F CA -3.326 54.642 58.000 -0.055 0.000 0.967 350 F CB 0.613 39.457 39.000 -0.259 0.000 1.218 350 F HN -0.316 nan 8.300 nan 0.000 0.480 351 A N 1.404 124.338 122.820 0.190 0.000 2.414 351 A HA 0.542 4.861 4.320 -0.002 0.000 0.286 351 A C -1.326 176.473 177.584 0.357 0.000 1.073 351 A CA -0.777 51.338 52.037 0.130 0.000 0.727 351 A CB 0.496 19.162 19.000 -0.556 0.000 1.215 351 A HN 0.634 nan 8.150 nan 0.000 0.430 352 D N 1.526 122.086 120.400 0.267 0.000 2.455 352 D HA 0.348 4.987 4.640 -0.002 0.000 0.241 352 D C 0.231 176.635 176.300 0.174 0.000 1.138 352 D CA 0.778 54.909 54.000 0.218 0.000 0.877 352 D CB 0.561 41.412 40.800 0.085 0.000 1.187 352 D HN 0.485 nan 8.370 nan 0.000 0.451 353 L N 2.339 123.535 121.223 -0.046 0.000 2.418 353 L HA 0.258 4.597 4.340 -0.002 0.000 0.265 353 L C 0.511 177.031 176.870 -0.584 0.000 1.143 353 L CA -0.479 54.105 54.840 -0.426 0.000 0.809 353 L CB 0.607 42.333 42.059 -0.555 0.000 1.124 353 L HN 0.376 nan 8.230 nan 0.000 0.456 354 N N 0.033 118.354 118.700 -0.632 0.000 2.372 354 N HA 0.267 5.006 4.740 -0.002 0.000 0.291 354 N C -0.622 174.518 175.510 -0.616 0.000 1.024 354 N CA -0.324 52.433 53.050 -0.487 0.000 0.873 354 N CB 0.901 39.280 38.487 -0.180 0.000 1.206 354 N HN 0.356 nan 8.380 nan 0.000 0.486 355 Y N 2.047 122.254 120.300 -0.156 0.000 2.500 355 Y HA 0.442 4.991 4.550 -0.002 0.000 0.246 355 Y C 1.356 177.282 175.900 0.043 0.000 1.146 355 Y CA 0.168 58.240 58.100 -0.046 0.000 1.230 355 Y CB 0.312 38.774 38.460 0.003 0.000 1.214 355 Y HN 0.821 nan 8.280 nan 0.000 0.526 356 G N 0.936 109.818 108.800 0.138 0.000 2.741 356 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.222 356 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.222 356 G C -2.783 172.283 174.900 0.275 0.000 1.364 356 G CA -1.304 43.895 45.100 0.165 0.000 0.866 356 G HN -0.006 nan 8.290 nan 0.000 0.555 357 P HA 0.229 nan 4.420 nan 0.000 0.266 357 P C 1.279 178.690 177.300 0.184 0.000 1.195 357 P CA 0.219 63.432 63.100 0.189 0.000 0.768 357 P CB 1.179 32.940 31.700 0.101 0.000 0.838 358 V N 3.165 123.111 119.914 0.053 0.000 2.324 358 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 358 V C 1.270 177.375 176.094 0.018 0.000 1.060 358 V CA 2.229 64.509 62.300 -0.033 0.000 1.042 358 V CB -0.749 30.852 31.823 -0.369 0.000 0.650 358 V HN 0.540 nan 8.190 nan 0.000 0.450 359 D N -0.917 119.480 120.400 -0.006 0.000 2.371 359 D HA -0.084 4.555 4.640 -0.002 0.000 0.221 359 D C 1.836 178.140 176.300 0.007 0.000 0.986 359 D CA 0.805 54.800 54.000 -0.009 0.000 0.899 359 D CB 0.092 40.885 40.800 -0.013 0.000 0.902 359 D HN 0.643 nan 8.370 nan 0.000 0.530 360 Q N -0.528 119.295 119.800 0.039 0.000 2.217 360 Q HA 0.289 4.627 4.340 -0.002 0.000 0.217 360 Q C 1.841 177.873 176.000 0.054 0.000 0.844 360 Q CA -0.112 55.716 55.803 0.042 0.000 0.957 360 Q CB 0.856 29.628 28.738 0.057 0.000 1.127 360 Q HN 0.089 nan 8.270 nan 0.000 0.503 361 A N 1.007 123.871 122.820 0.074 0.000 1.917 361 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 361 A C 2.141 179.668 177.584 -0.094 0.000 1.182 361 A CA 1.894 53.987 52.037 0.094 0.000 0.633 361 A CB -1.123 18.008 19.000 0.217 0.000 0.819 361 A HN 0.474 nan 8.150 nan 0.000 0.448 362 G N -1.179 107.487 108.800 -0.223 0.000 2.498 362 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.219 362 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.219 362 G C 1.124 176.055 174.900 0.053 0.000 1.119 362 G CA 0.910 45.871 45.100 -0.231 0.000 0.766 362 G HN 0.522 nan 8.290 nan 0.000 0.552 363 E N 0.469 120.697 120.200 0.048 0.000 2.501 363 E HA 0.073 4.422 4.350 -0.002 0.000 0.201 363 E C 1.035 177.678 176.600 0.070 0.000 1.016 363 E CA -0.021 56.419 56.400 0.066 0.000 0.920 363 E CB 0.551 30.275 29.700 0.041 0.000 1.023 363 E HN 0.452 nan 8.360 nan 0.000 0.474 364 S N 1.570 117.334 115.700 0.106 0.000 2.580 364 S HA 0.183 4.651 4.470 -0.002 0.000 0.274 364 S C -1.398 173.198 174.600 -0.007 0.000 1.329 364 S CA -1.013 57.229 58.200 0.070 0.000 1.036 364 S CB 1.684 64.977 63.200 0.155 0.000 0.919 364 S HN -0.143 nan 8.310 nan 0.000 0.515 365 P HA -0.000 nan 4.420 nan 0.000 0.221 365 P C 1.392 178.290 177.300 -0.671 0.000 1.150 365 P CA 1.261 64.168 63.100 -0.322 0.000 0.800 365 P CB -0.198 31.344 31.700 -0.263 0.000 0.787 366 A N -0.321 121.982 122.820 -0.862 0.000 1.877 366 A HA -0.217 4.101 4.320 -0.002 0.000 0.216 366 A C 2.373 179.871 177.584 -0.143 0.000 1.186 366 A CA 1.378 52.897 52.037 -0.864 0.000 0.620 366 A CB -1.923 16.642 19.000 -0.725 0.000 0.822 366 A HN 0.126 nan 8.150 nan 0.000 0.443 367 Y N 0.686 121.037 120.300 0.086 0.000 2.145 367 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 367 Y C 2.540 178.443 175.900 0.004 0.000 1.145 367 Y CA 2.288 60.442 58.100 0.090 0.000 1.148 367 Y CB -0.487 37.999 38.460 0.044 0.000 0.981 367 Y HN 0.452 nan 8.280 nan 0.000 0.507 368 Q N -0.231 119.534 119.800 -0.059 0.000 2.096 368 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 368 Q C 2.518 178.443 176.000 -0.125 0.000 0.982 368 Q CA 1.601 57.339 55.803 -0.108 0.000 0.850 368 Q CB -0.421 28.311 28.738 -0.012 0.000 0.901 368 Q HN 0.607 nan 8.270 nan 0.000 0.422 369 A N 0.831 123.586 122.820 -0.108 0.000 1.873 369 A HA -0.160 4.158 4.320 -0.002 0.000 0.215 369 A C 2.032 179.687 177.584 0.118 0.000 1.186 369 A CA 1.040 53.101 52.037 0.039 0.000 0.616 369 A CB -0.572 18.420 19.000 -0.014 0.000 0.823 369 A HN 0.381 nan 8.150 nan 0.000 0.442 370 I N -0.713 119.866 120.570 0.015 0.000 2.315 370 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 370 I C 2.704 178.835 176.117 0.024 0.000 1.117 370 I CA 0.999 62.296 61.300 -0.005 0.000 1.404 370 I CB -0.056 37.866 38.000 -0.130 0.000 1.071 370 I HN 0.348 nan 8.210 nan 0.000 0.419 371 A N -0.139 122.547 122.820 -0.223 0.000 1.898 371 A HA -0.280 4.039 4.320 -0.002 0.000 0.216 371 A C 1.967 179.495 177.584 -0.094 0.000 1.181 371 A CA 2.091 54.012 52.037 -0.194 0.000 0.620 371 A CB -0.748 17.860 19.000 -0.652 0.000 0.819 371 A HN 0.494 nan 8.150 nan 0.000 0.442 372 D N -0.230 120.115 120.400 -0.093 0.000 2.144 372 D HA -0.032 4.607 4.640 -0.002 0.000 0.199 372 D C 1.980 178.268 176.300 -0.019 0.000 0.984 372 D CA 1.471 55.423 54.000 -0.080 0.000 0.834 372 D CB -0.143 40.641 40.800 -0.027 0.000 0.955 372 D HN 0.340 nan 8.370 nan 0.000 0.465 373 A N 0.304 123.192 122.820 0.114 0.000 1.933 373 A HA 0.050 4.369 4.320 -0.002 0.000 0.218 373 A C 2.332 180.081 177.584 0.274 0.000 1.175 373 A CA 1.909 54.077 52.037 0.218 0.000 0.628 373 A CB -0.922 18.322 19.000 0.406 0.000 0.814 373 A HN 0.316 nan 8.150 nan 0.000 0.444 374 A N -0.133 122.829 122.820 0.236 0.000 1.930 374 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 374 A C 2.077 179.671 177.584 0.016 0.000 1.175 374 A CA 1.690 53.785 52.037 0.097 0.000 0.627 374 A CB -0.371 18.589 19.000 -0.066 0.000 0.815 374 A HN 0.543 nan 8.150 nan 0.000 0.443 375 K N -0.675 119.623 120.400 -0.170 0.000 2.148 375 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 375 K C 2.055 178.558 176.600 -0.161 0.000 1.050 375 K CA 0.941 56.972 56.287 -0.425 0.000 0.942 375 K CB -0.388 31.543 32.500 -0.949 0.000 0.724 375 K HN 0.467 nan 8.250 nan 0.000 0.446 376 G N 0.340 109.064 108.800 -0.128 0.000 2.432 376 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.219 376 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.219 376 G C 0.916 175.726 174.900 -0.149 0.000 1.135 376 G CA 0.493 45.497 45.100 -0.160 0.000 0.767 376 G HN 0.362 nan 8.290 nan 0.000 0.550 377 W N 0.162 121.541 121.300 0.133 0.000 2.576 377 W HA 0.311 4.970 4.660 -0.001 0.000 0.270 377 W C 2.383 179.052 176.519 0.251 0.000 1.255 377 W CA -0.460 57.006 57.345 0.202 0.000 1.314 377 W CB -0.003 29.570 29.460 0.187 0.000 1.101 377 W HN 0.083 nan 8.180 nan 0.000 0.595 378 I N 0.244 121.044 120.570 0.383 0.000 2.353 378 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 378 I C 2.503 178.855 176.117 0.392 0.000 1.119 378 I CA 1.263 62.785 61.300 0.371 0.000 1.417 378 I CB -0.727 37.410 38.000 0.228 0.000 1.078 378 I HN -0.064 nan 8.210 nan 0.000 0.421 379 A N 0.400 123.436 122.820 0.359 0.000 2.121 379 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 379 A C 2.162 179.889 177.584 0.239 0.000 1.154 379 A CA 0.998 53.207 52.037 0.287 0.000 0.679 379 A CB -0.411 18.739 19.000 0.251 0.000 0.795 379 A HN 0.317 nan 8.150 nan 0.000 0.458 380 R N -1.483 119.188 120.500 0.284 0.000 2.334 380 R HA 0.184 4.523 4.340 -0.002 0.000 0.220 380 R C 1.176 177.673 176.300 0.328 0.000 0.917 380 R CA 0.631 56.911 56.100 0.300 0.000 1.073 380 R CB 0.092 30.632 30.300 0.400 0.000 1.056 380 R HN 0.664 nan 8.270 nan 0.000 0.506 381 G N 0.659 109.682 108.800 0.371 0.000 2.179 381 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.220 381 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.220 381 G C 0.284 175.468 174.900 0.473 0.000 0.990 381 G CA -0.108 45.242 45.100 0.416 0.000 0.646 381 G HN 0.128 nan 8.290 nan 0.000 0.517 382 V N 1.788 122.005 119.914 0.505 0.000 2.694 382 V HA 0.112 4.231 4.120 -0.002 0.000 0.306 382 V C 1.271 177.677 176.094 0.521 0.000 1.054 382 V CA 1.266 63.878 62.300 0.520 0.000 1.161 382 V CB 1.089 33.259 31.823 0.579 0.000 0.916 382 V HN 0.374 nan 8.190 nan 0.000 0.490 383 D N 2.676 123.323 120.400 0.412 0.000 2.346 383 D HA 0.244 4.883 4.640 -0.002 0.000 0.206 383 D C 0.682 176.876 176.300 -0.177 0.000 1.001 383 D CA 1.110 55.257 54.000 0.245 0.000 0.871 383 D CB 1.228 42.165 40.800 0.228 0.000 0.943 383 D HN 0.751 nan 8.370 nan 0.000 0.518 384 G N -0.019 108.702 108.800 -0.132 0.000 2.495 384 G HA2 0.534 4.493 3.960 -0.002 0.000 0.294 384 G HA3 0.534 4.493 3.960 -0.002 0.000 0.294 384 G C -1.987 172.779 174.900 -0.223 0.000 1.397 384 G CA -0.725 43.883 45.100 -0.820 0.000 0.790 384 G HN 0.009 nan 8.290 nan 0.000 0.486 385 L N 0.129 121.205 121.223 -0.246 0.000 2.409 385 L HA 0.674 5.013 4.340 -0.002 0.000 0.262 385 L C -0.240 176.597 176.870 -0.054 0.000 0.992 385 L CA -1.098 53.756 54.840 0.024 0.000 0.817 385 L CB 2.501 44.679 42.059 0.198 0.000 1.350 385 L HN 0.505 nan 8.230 nan 0.000 0.411 386 R N 3.300 123.783 120.500 -0.028 0.000 2.265 386 R HA 0.538 4.877 4.340 -0.002 0.000 0.328 386 R C -1.578 174.744 176.300 0.037 0.000 0.969 386 R CA -0.529 55.464 56.100 -0.178 0.000 0.832 386 R CB 0.873 30.790 30.300 -0.637 0.000 1.139 386 R HN 0.636 nan 8.270 nan 0.000 0.457 387 L N 3.952 125.214 121.223 0.066 0.000 2.264 387 L HA 0.247 4.586 4.340 -0.002 0.000 0.289 387 L C 0.278 177.239 176.870 0.151 0.000 1.044 387 L CA -0.768 54.173 54.840 0.168 0.000 0.807 387 L CB 1.252 43.426 42.059 0.191 0.000 1.192 387 L HN 0.560 nan 8.230 nan 0.000 0.425 388 D N 3.162 123.676 120.400 0.189 0.000 2.345 388 D HA 0.337 4.976 4.640 -0.002 0.000 0.247 388 D C 0.789 177.176 176.300 0.146 0.000 1.108 388 D CA 0.326 54.435 54.000 0.182 0.000 0.894 388 D CB 1.220 42.159 40.800 0.232 0.000 1.203 388 D HN 0.731 nan 8.370 nan 0.000 0.430 389 A N 2.638 125.549 122.820 0.152 0.000 2.624 389 A HA -0.200 4.118 4.320 -0.002 0.000 0.302 389 A C 1.642 179.304 177.584 0.128 0.000 1.504 389 A CA 1.102 53.278 52.037 0.231 0.000 0.804 389 A CB -2.241 17.074 19.000 0.525 0.000 1.020 389 A HN 1.088 nan 8.150 nan 0.000 0.444 390 V N -1.620 118.324 119.914 0.050 0.000 2.720 390 V HA -0.238 3.881 4.120 -0.002 0.000 0.256 390 V C 1.949 178.062 176.094 0.032 0.000 1.082 390 V CA 2.384 64.729 62.300 0.076 0.000 1.101 390 V CB -0.824 31.065 31.823 0.111 0.000 0.693 390 V HN 0.953 nan 8.190 nan 0.000 0.479 391 K N -1.009 119.247 120.400 -0.239 0.000 2.487 391 K HA 0.028 4.347 4.320 -0.002 0.000 0.192 391 K C 1.257 177.617 176.600 -0.401 0.000 1.027 391 K CA 0.881 56.982 56.287 -0.311 0.000 1.054 391 K CB -0.289 31.851 32.500 -0.600 0.000 0.824 391 K HN 0.610 nan 8.250 nan 0.000 0.510 392 H N -0.073 118.996 119.070 -0.001 0.000 2.893 392 H HA 0.244 4.800 4.556 0.000 0.000 0.270 392 H C 1.539 176.925 175.328 0.097 0.000 1.095 392 H CA -0.264 55.753 56.048 -0.052 0.000 1.186 392 H CB 0.254 29.791 29.762 -0.374 0.000 1.562 392 H HN 0.106 nan 8.280 nan 0.000 0.536 393 I N 0.312 120.977 120.570 0.159 0.000 2.076 393 I HA -0.266 3.903 4.170 -0.002 0.000 0.237 393 I C 0.453 176.539 176.117 -0.051 0.000 1.059 393 I CA 1.491 62.812 61.300 0.036 0.000 1.317 393 I CB -0.216 37.729 38.000 -0.091 0.000 1.037 393 I HN 0.019 nan 8.210 nan 0.000 0.398 394 Y N -0.101 120.236 120.300 0.061 0.000 2.304 394 Y HA 0.032 4.580 4.550 -0.002 0.000 0.328 394 Y C 1.376 177.394 175.900 0.196 0.000 1.123 394 Y CA 0.109 58.272 58.100 0.104 0.000 1.218 394 Y CB 0.537 39.032 38.460 0.058 0.000 1.207 394 Y HN 0.026 nan 8.280 nan 0.000 0.495 395 H N 0.731 119.937 119.070 0.227 0.000 2.390 395 H HA -0.145 4.408 4.556 -0.004 0.000 0.298 395 H C 0.952 176.433 175.328 0.255 0.000 1.106 395 H CA 1.692 57.877 56.048 0.230 0.000 1.297 395 H CB 0.194 29.991 29.762 0.059 0.000 1.375 395 H HN 0.439 nan 8.280 nan 0.000 0.509 396 S N -0.141 115.722 115.700 0.271 0.000 2.499 396 S HA 0.004 4.473 4.470 -0.002 0.000 0.275 396 S C 1.200 175.880 174.600 0.133 0.000 1.257 396 S CA -0.072 58.231 58.200 0.171 0.000 1.050 396 S CB 0.604 63.897 63.200 0.154 0.000 0.937 396 S HN 0.692 nan 8.310 nan 0.000 0.490 397 E N 2.939 123.190 120.200 0.085 0.000 2.371 397 E HA -0.051 4.298 4.350 -0.002 0.000 0.194 397 E C 1.280 177.960 176.600 0.134 0.000 1.012 397 E CA 1.062 57.517 56.400 0.092 0.000 0.860 397 E CB -0.283 29.402 29.700 -0.026 0.000 0.811 397 E HN 0.719 nan 8.360 nan 0.000 0.502 398 T N -1.359 113.240 114.554 0.076 0.000 3.037 398 T HA 0.064 4.412 4.350 -0.002 0.000 0.251 398 T C 1.254 175.962 174.700 0.013 0.000 1.079 398 T CA 0.111 62.240 62.100 0.048 0.000 1.067 398 T CB 0.022 68.911 68.868 0.036 0.000 0.948 398 T HN 0.194 nan 8.240 nan 0.000 0.496 399 S N 1.417 117.127 115.700 0.017 0.000 2.617 399 S HA 0.158 4.627 4.470 -0.002 0.000 0.255 399 S C 0.768 175.326 174.600 -0.069 0.000 1.318 399 S CA -0.594 57.599 58.200 -0.012 0.000 0.978 399 S CB 0.526 63.727 63.200 0.003 0.000 0.961 399 S HN 0.428 nan 8.310 nan 0.000 0.582 400 E N -0.035 120.113 120.200 -0.087 0.000 2.465 400 E HA 0.024 4.373 4.350 -0.002 0.000 0.191 400 E C 1.402 177.905 176.600 -0.162 0.000 1.053 400 E CA 0.046 56.369 56.400 -0.128 0.000 0.869 400 E CB -0.007 29.641 29.700 -0.087 0.000 0.977 400 E HN 0.706 nan 8.360 nan 0.000 0.483 401 E N 1.352 121.441 120.200 -0.186 0.000 2.017 401 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 401 E C 1.596 178.066 176.600 -0.217 0.000 0.997 401 E CA 1.304 57.498 56.400 -0.344 0.000 0.804 401 E CB -0.112 29.242 29.700 -0.577 0.000 0.757 401 E HN 0.267 nan 8.360 nan 0.000 0.448 402 N N 0.461 119.129 118.700 -0.053 0.000 2.069 402 N HA -0.123 4.616 4.740 -0.002 0.000 0.191 402 N C -1.079 174.446 175.510 0.025 0.000 1.031 402 N CA 1.201 54.323 53.050 0.119 0.000 0.852 402 N CB -0.595 38.032 38.487 0.234 0.000 1.018 402 N HN 0.080 nan 8.380 nan 0.000 0.423 403 P HA -0.175 nan 4.420 nan 0.000 0.215 403 P C 1.069 178.331 177.300 -0.065 0.000 1.153 403 P CA 1.160 64.108 63.100 -0.253 0.000 0.853 403 P CB 0.066 31.518 31.700 -0.412 0.000 0.788 404 R N -1.220 119.244 120.500 -0.059 0.000 2.092 404 R HA -0.130 4.209 4.340 -0.002 0.000 0.231 404 R C 2.155 178.471 176.300 0.027 0.000 1.119 404 R CA 1.199 57.282 56.100 -0.027 0.000 0.970 404 R CB -0.924 29.339 30.300 -0.062 0.000 0.864 404 R HN 0.096 nan 8.270 nan 0.000 0.440 405 F N 1.039 120.950 119.950 -0.066 0.000 2.146 405 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 405 F C 1.673 177.508 175.800 0.058 0.000 1.096 405 F CA 1.342 59.331 58.000 -0.017 0.000 1.275 405 F CB -0.095 38.961 39.000 0.093 0.000 1.008 405 F HN -0.023 nan 8.300 nan 0.000 0.480 406 L N 0.398 121.765 121.223 0.240 0.000 2.083 406 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 406 L C 2.578 179.538 176.870 0.150 0.000 1.083 406 L CA 1.667 56.641 54.840 0.224 0.000 0.752 406 L CB -0.746 41.464 42.059 0.252 0.000 0.899 406 L HN 0.138 nan 8.230 nan 0.000 0.433 407 K N 0.432 120.879 120.400 0.078 0.000 2.097 407 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 407 K C 2.249 178.884 176.600 0.058 0.000 1.049 407 K CA 1.455 57.790 56.287 0.079 0.000 0.933 407 K CB -0.054 32.465 32.500 0.033 0.000 0.717 407 K HN 0.206 nan 8.250 nan 0.000 0.442 408 M N -0.007 119.565 119.600 -0.046 0.000 2.132 408 M HA -0.154 4.325 4.480 -0.002 0.000 0.263 408 M C 1.872 178.142 176.300 -0.050 0.000 1.065 408 M CA 1.525 56.761 55.300 -0.108 0.000 1.122 408 M CB -0.200 32.238 32.600 -0.269 0.000 1.365 408 M HN 0.180 nan 8.290 nan 0.000 0.411 409 F N 0.293 120.104 119.950 -0.231 0.000 2.146 409 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 409 F C 2.097 177.900 175.800 0.006 0.000 1.096 409 F CA 1.605 59.558 58.000 -0.077 0.000 1.275 409 F CB -1.008 37.923 39.000 -0.116 0.000 1.008 409 F HN 0.280 nan 8.300 nan 0.000 0.480 410 Y N 1.070 121.307 120.300 -0.104 0.000 2.145 410 Y HA -0.228 4.321 4.550 -0.002 0.000 0.286 410 Y C 2.402 178.215 175.900 -0.145 0.000 1.145 410 Y CA 2.339 60.343 58.100 -0.160 0.000 1.148 410 Y CB -0.527 37.908 38.460 -0.041 0.000 0.981 410 Y HN 0.179 nan 8.280 nan 0.000 0.507 411 E N -0.192 119.946 120.200 -0.102 0.000 2.110 411 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 411 E C 1.639 178.126 176.600 -0.187 0.000 0.988 411 E CA 1.394 57.719 56.400 -0.125 0.000 0.804 411 E CB -0.093 29.612 29.700 0.008 0.000 0.745 411 E HN 0.529 nan 8.360 nan 0.000 0.458 412 D N -0.284 120.009 120.400 -0.178 0.000 2.117 412 D HA -0.129 4.509 4.640 -0.002 0.000 0.198 412 D C 1.756 177.906 176.300 -0.251 0.000 0.982 412 D CA 1.006 54.920 54.000 -0.142 0.000 0.828 412 D CB 0.041 40.821 40.800 -0.033 0.000 0.967 412 D HN 0.098 nan 8.370 nan 0.000 0.464 413 M N -0.078 119.230 119.600 -0.486 0.000 2.200 413 M HA -0.050 4.429 4.480 -0.002 0.000 0.265 413 M C 1.880 177.883 176.300 -0.495 0.000 1.066 413 M CA 0.828 55.774 55.300 -0.589 0.000 1.127 413 M CB -1.117 30.950 32.600 -0.889 0.000 1.379 413 M HN 0.128 nan 8.290 nan 0.000 0.420 414 N N 0.321 118.714 118.700 -0.512 0.000 2.142 414 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 414 N C 1.682 177.146 175.510 -0.077 0.000 1.023 414 N CA 1.174 54.043 53.050 -0.302 0.000 0.852 414 N CB 0.235 38.455 38.487 -0.445 0.000 0.998 414 N HN 0.281 nan 8.380 nan 0.000 0.424 415 A N 0.146 122.910 122.820 -0.093 0.000 1.902 415 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 415 A C 1.986 179.572 177.584 0.003 0.000 1.181 415 A CA 1.048 53.070 52.037 -0.025 0.000 0.623 415 A CB -0.986 18.002 19.000 -0.020 0.000 0.818 415 A HN 0.599 nan 8.150 nan 0.000 0.443 416 Y N -1.488 118.745 120.300 -0.112 0.000 2.242 416 Y HA -0.202 4.347 4.550 -0.002 0.000 0.291 416 Y C 2.196 178.076 175.900 -0.032 0.000 1.137 416 Y CA 1.808 59.855 58.100 -0.089 0.000 1.181 416 Y CB -0.514 37.864 38.460 -0.137 0.000 0.989 416 Y HN 0.439 nan 8.280 nan 0.000 0.527 417 Y N 1.137 121.343 120.300 -0.156 0.000 2.145 417 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 417 Y C 2.132 178.034 175.900 0.004 0.000 1.145 417 Y CA 2.098 60.127 58.100 -0.117 0.000 1.148 417 Y CB -0.390 37.972 38.460 -0.163 0.000 0.981 417 Y HN 0.014 nan 8.280 nan 0.000 0.507 418 K N -0.211 120.167 120.400 -0.037 0.000 2.211 418 K HA -0.189 4.130 4.320 -0.002 0.000 0.203 418 K C 2.150 178.658 176.600 -0.154 0.000 1.050 418 K CA 1.258 57.487 56.287 -0.096 0.000 0.945 418 K CB -0.148 32.351 32.500 -0.002 0.000 0.732 418 K HN 0.443 nan 8.250 nan 0.000 0.451 419 Q N 0.766 120.456 119.800 -0.184 0.000 2.297 419 Q HA -0.064 4.275 4.340 -0.002 0.000 0.204 419 Q C 1.207 177.039 176.000 -0.281 0.000 0.962 419 Q CA 0.939 56.613 55.803 -0.215 0.000 0.879 419 Q CB 0.391 28.990 28.738 -0.232 0.000 0.947 419 Q HN -0.004 nan 8.270 nan 0.000 0.462 420 K N -0.660 119.534 120.400 -0.344 0.000 2.444 420 K HA 0.080 4.399 4.320 -0.002 0.000 0.193 420 K C 0.231 176.617 176.600 -0.357 0.000 1.024 420 K CA 0.752 56.848 56.287 -0.319 0.000 1.077 420 K CB 0.787 33.128 32.500 -0.266 0.000 0.833 420 K HN 0.332 nan 8.250 nan 0.000 0.517 421 G N 2.306 110.889 108.800 -0.361 0.000 2.526 421 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.225 421 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.225 421 G C -0.661 173.868 174.900 -0.618 0.000 1.120 421 G CA -0.511 44.346 45.100 -0.406 0.000 0.904 421 G HN 0.350 nan 8.290 nan 0.000 0.498 422 H N -0.630 118.255 119.070 -0.309 0.000 2.717 422 H HA 0.577 5.132 4.556 -0.002 0.000 0.366 422 H C 1.141 176.362 175.328 -0.178 0.000 1.132 422 H CA 0.147 55.996 56.048 -0.332 0.000 1.180 422 H CB 2.018 31.292 29.762 -0.813 0.000 1.678 422 H HN 0.375 nan 8.280 nan 0.000 0.537 423 T N -2.083 112.499 114.554 0.046 0.000 3.014 423 T HA -0.008 4.341 4.350 -0.002 0.000 0.250 423 T C 0.510 175.278 174.700 0.113 0.000 1.060 423 T CA -0.268 61.865 62.100 0.054 0.000 1.040 423 T CB 0.201 69.088 68.868 0.033 0.000 0.971 423 T HN 0.599 nan 8.240 nan 0.000 0.497 424 D N 1.291 121.796 120.400 0.175 0.000 2.451 424 D HA 0.232 4.871 4.640 -0.002 0.000 0.259 424 D C -0.759 175.742 176.300 0.336 0.000 1.201 424 D CA -0.514 53.619 54.000 0.222 0.000 1.028 424 D CB 0.573 41.506 40.800 0.222 0.000 1.095 424 D HN 0.087 nan 8.370 nan 0.000 0.539 425 D N -0.592 119.986 120.400 0.297 0.000 2.175 425 D HA 0.186 4.825 4.640 -0.002 0.000 0.248 425 D C -0.224 176.230 176.300 0.258 0.000 1.047 425 D CA -0.415 53.777 54.000 0.320 0.000 0.883 425 D CB 0.935 41.894 40.800 0.266 0.000 1.180 425 D HN 0.209 nan 8.370 nan 0.000 0.438 426 F N 2.120 122.025 119.950 -0.076 0.000 2.553 426 F HA 0.038 4.563 4.527 -0.002 0.000 0.356 426 F C -0.259 175.501 175.800 -0.066 0.000 1.142 426 F CA -0.134 57.561 58.000 -0.508 0.000 1.322 426 F CB 0.297 38.936 39.000 -0.602 0.000 1.126 426 F HN 0.240 nan 8.300 nan 0.000 0.599 427 Y N 6.621 126.362 120.300 -0.932 0.000 2.320 427 Y HA 0.529 5.078 4.550 -0.002 0.000 0.334 427 Y C -0.863 174.598 175.900 -0.731 0.000 1.055 427 Y CA -0.935 56.763 58.100 -0.669 0.000 1.143 427 Y CB 0.720 38.765 38.460 -0.693 0.000 1.193 427 Y HN 0.499 nan 8.280 nan 0.000 0.477 428 M N 8.609 127.761 119.600 -0.745 0.000 2.224 428 M HA 0.373 4.852 4.480 -0.002 0.000 0.281 428 M C -1.728 174.156 176.300 -0.692 0.000 1.025 428 M CA -0.596 54.421 55.300 -0.473 0.000 0.954 428 M CB 2.334 34.937 32.600 0.004 0.000 1.639 428 M HN 0.695 nan 8.290 nan 0.000 0.461 429 I N 1.912 122.136 120.570 -0.576 0.000 2.465 429 I HA 0.804 4.973 4.170 -0.002 0.000 0.291 429 I C -0.297 175.597 176.117 -0.370 0.000 1.014 429 I CA -0.284 60.658 61.300 -0.598 0.000 1.093 429 I CB 1.728 39.303 38.000 -0.708 0.000 1.267 429 I HN 0.765 nan 8.210 nan 0.000 0.431 430 G N 5.189 113.796 108.800 -0.322 0.000 2.400 430 G HA2 0.311 4.270 3.960 -0.002 0.000 0.333 430 G HA3 0.311 4.270 3.960 -0.002 0.000 0.333 430 G C -1.225 173.661 174.900 -0.023 0.000 1.143 430 G CA -0.455 44.566 45.100 -0.130 0.000 0.914 430 G HN 0.667 nan 8.290 nan 0.000 0.480 431 E N 1.538 121.805 120.200 0.111 0.000 2.055 431 E HA 0.350 4.699 4.350 -0.002 0.000 0.274 431 E C -1.007 175.625 176.600 0.053 0.000 0.949 431 E CA -0.389 56.165 56.400 0.256 0.000 0.775 431 E CB 1.236 31.083 29.700 0.244 0.000 1.097 431 E HN 0.099 nan 8.360 nan 0.000 0.404 432 V N 6.898 126.823 119.914 0.019 0.000 2.266 432 V HA 0.090 4.209 4.120 -0.002 0.000 0.271 432 V C -0.007 175.996 176.094 -0.151 0.000 1.032 432 V CA -0.711 61.435 62.300 -0.256 0.000 0.806 432 V CB 0.895 32.394 31.823 -0.541 0.000 1.052 432 V HN 0.633 nan 8.190 nan 0.000 0.449 433 L N 5.512 126.546 121.223 -0.315 0.000 2.505 433 L HA 0.392 4.731 4.340 -0.002 0.000 0.275 433 L C 0.300 176.935 176.870 -0.392 0.000 1.264 433 L CA 0.997 55.425 54.840 -0.688 0.000 1.148 433 L CB -1.241 40.453 42.059 -0.607 0.000 1.377 433 L HN 0.693 nan 8.230 nan 0.000 0.442 434 S N 1.532 117.096 115.700 -0.227 0.000 2.656 434 S HA 0.479 4.948 4.470 -0.002 0.000 0.273 434 S C -0.818 173.830 174.600 0.079 0.000 1.168 434 S CA -1.003 57.153 58.200 -0.074 0.000 0.817 434 S CB 1.504 64.630 63.200 -0.123 0.000 1.146 434 S HN 0.357 nan 8.310 nan 0.000 0.475 435 E N 0.710 120.953 120.200 0.072 0.000 2.392 435 E HA 0.104 4.453 4.350 -0.002 0.000 0.256 435 E C 0.886 177.465 176.600 -0.037 0.000 1.145 435 E CA -0.048 56.414 56.400 0.103 0.000 0.929 435 E CB 0.217 29.941 29.700 0.040 0.000 0.998 435 E HN 0.846 nan 8.360 nan 0.000 0.442 436 Y N 1.477 121.709 120.300 -0.114 0.000 2.132 436 Y HA -0.305 4.244 4.550 -0.002 0.000 0.280 436 Y C 1.510 177.422 175.900 0.021 0.000 1.193 436 Y CA 2.059 60.121 58.100 -0.062 0.000 1.157 436 Y CB -0.476 37.736 38.460 -0.413 0.000 0.966 436 Y HN 0.477 nan 8.280 nan 0.000 0.511 437 D N 0.148 119.805 120.400 -1.239 0.000 2.219 437 D HA -0.163 4.476 4.640 -0.002 0.000 0.205 437 D C 1.387 177.521 176.300 -0.278 0.000 0.970 437 D CA 1.210 54.786 54.000 -0.706 0.000 0.851 437 D CB -0.347 40.005 40.800 -0.747 0.000 0.943 437 D HN 0.413 nan 8.370 nan 0.000 0.488 438 K N 0.369 120.628 120.400 -0.235 0.000 2.262 438 K HA 0.090 4.409 4.320 -0.002 0.000 0.200 438 K C 2.316 178.863 176.600 -0.089 0.000 1.049 438 K CA 0.167 56.380 56.287 -0.123 0.000 0.979 438 K CB 0.094 32.521 32.500 -0.121 0.000 0.773 438 K HN 0.156 nan 8.250 nan 0.000 0.474 439 V N 1.708 121.560 119.914 -0.104 0.000 2.346 439 V HA -0.153 3.966 4.120 -0.002 0.000 0.244 439 V C 2.464 178.479 176.094 -0.132 0.000 1.037 439 V CA 1.644 63.859 62.300 -0.142 0.000 1.029 439 V CB -0.777 30.986 31.823 -0.100 0.000 0.663 439 V HN 0.210 nan 8.190 nan 0.000 0.454 440 A N 1.542 124.348 122.820 -0.023 0.000 1.909 440 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 440 A C 0.703 177.993 177.584 -0.491 0.000 1.223 440 A CA 2.682 54.714 52.037 -0.008 0.000 0.658 440 A CB -2.236 16.843 19.000 0.132 0.000 0.831 440 A HN 0.582 nan 8.150 nan 0.000 0.462 441 P HA -0.140 nan 4.420 nan 0.000 0.228 441 P C 0.473 177.546 177.300 -0.378 0.000 1.151 441 P CA 0.981 63.572 63.100 -0.848 0.000 0.770 441 P CB -0.285 31.151 31.700 -0.440 0.000 0.786 442 Y N -2.175 117.908 120.300 -0.361 0.000 2.529 442 Y HA 0.019 4.567 4.550 -0.002 0.000 0.290 442 Y C 2.063 177.798 175.900 -0.276 0.000 1.177 442 Y CA 0.439 58.370 58.100 -0.282 0.000 1.305 442 Y CB -1.089 37.189 38.460 -0.303 0.000 1.047 442 Y HN -0.020 nan 8.280 nan 0.000 0.522 443 Y N -0.628 119.630 120.300 -0.071 0.000 2.583 443 Y HA -0.108 4.442 4.550 -0.001 0.000 0.293 443 Y C 1.942 177.828 175.900 -0.023 0.000 1.157 443 Y CA 0.226 58.295 58.100 -0.052 0.000 1.315 443 Y CB 0.237 38.695 38.460 -0.003 0.000 1.021 443 Y HN -0.135 nan 8.280 nan 0.000 0.536 444 K N -0.549 119.911 120.400 0.100 0.000 2.366 444 K HA 0.053 4.372 4.320 -0.002 0.000 0.198 444 K C 1.846 178.454 176.600 0.012 0.000 1.044 444 K CA 0.922 57.255 56.287 0.077 0.000 0.973 444 K CB -0.101 32.437 32.500 0.063 0.000 0.767 444 K HN 0.410 nan 8.250 nan 0.000 0.475 445 G N -0.407 108.379 108.800 -0.022 0.000 2.768 445 G HA2 0.202 4.161 3.960 -0.002 0.000 0.201 445 G HA3 0.202 4.161 3.960 -0.002 0.000 0.201 445 G C 0.431 175.301 174.900 -0.049 0.000 1.089 445 G CA -0.180 44.909 45.100 -0.017 0.000 0.787 445 G HN 0.051 nan 8.290 nan 0.000 0.547 446 L N 0.633 121.802 121.223 -0.090 0.000 2.370 446 L HA 0.391 4.730 4.340 -0.002 0.000 0.266 446 L C -1.583 175.162 176.870 -0.208 0.000 1.002 446 L CA -2.115 52.596 54.840 -0.215 0.000 0.818 446 L CB 3.101 45.053 42.059 -0.178 0.000 1.325 446 L HN -0.133 nan 8.230 nan 0.000 0.418 447 P HA 0.010 nan 4.420 nan 0.000 0.224 447 P C 0.008 177.214 177.300 -0.157 0.000 1.157 447 P CA 0.565 63.502 63.100 -0.273 0.000 0.799 447 P CB 0.763 32.194 31.700 -0.448 0.000 0.809 448 A N -0.021 122.607 122.820 -0.320 0.000 2.401 448 A HA 0.765 5.084 4.320 -0.002 0.000 0.310 448 A C -1.102 176.232 177.584 -0.417 0.000 1.075 448 A CA -0.648 51.192 52.037 -0.329 0.000 0.746 448 A CB 1.123 19.762 19.000 -0.600 0.000 1.277 448 A HN 0.032 nan 8.150 nan 0.000 0.425 449 L N 0.916 121.885 121.223 -0.423 0.000 2.472 449 L HA 0.471 4.810 4.340 -0.002 0.000 0.260 449 L C -1.267 175.310 176.870 -0.487 0.000 0.963 449 L CA -0.489 54.035 54.840 -0.526 0.000 0.829 449 L CB 2.028 43.669 42.059 -0.696 0.000 1.348 449 L HN 0.703 nan 8.230 nan 0.000 0.408 450 F N 0.975 120.705 119.950 -0.366 0.000 2.471 450 F HA 0.126 4.652 4.527 -0.001 0.000 0.353 450 F C 0.904 176.435 175.800 -0.449 0.000 1.113 450 F CA 0.042 57.737 58.000 -0.509 0.000 1.262 450 F CB 0.574 39.082 39.000 -0.819 0.000 1.146 450 F HN 0.433 nan 8.300 nan 0.000 0.578 451 E N 3.451 123.552 120.200 -0.166 0.000 2.167 451 E HA 0.186 4.535 4.350 -0.002 0.000 0.247 451 E C 0.183 176.744 176.600 -0.065 0.000 0.961 451 E CA -0.207 56.183 56.400 -0.018 0.000 0.797 451 E CB -0.047 29.740 29.700 0.145 0.000 1.182 451 E HN 0.582 nan 8.360 nan 0.000 0.437 452 F N 1.180 121.123 119.950 -0.011 0.000 2.269 452 F HA -0.148 4.380 4.527 0.001 0.000 0.301 452 F C 2.316 177.786 175.800 -0.550 0.000 1.082 452 F CA 0.608 58.446 58.000 -0.270 0.000 1.360 452 F CB 0.056 38.847 39.000 -0.348 0.000 1.041 452 F HN 0.380 nan 8.300 nan 0.000 0.512 453 S N -0.114 115.558 115.700 -0.047 0.000 2.442 453 S HA -0.184 4.285 4.470 -0.002 0.000 0.236 453 S C 1.799 176.565 174.600 0.276 0.000 1.007 453 S CA 0.720 58.970 58.200 0.084 0.000 0.965 453 S CB -0.623 62.585 63.200 0.013 0.000 0.773 453 S HN 0.382 nan 8.310 nan 0.000 0.504 454 F N 1.165 121.230 119.950 0.191 0.000 2.075 454 F HA -0.094 4.432 4.527 -0.002 0.000 0.297 454 F C 2.080 178.158 175.800 0.463 0.000 1.113 454 F CA 1.506 59.707 58.000 0.335 0.000 1.218 454 F CB -0.395 38.780 39.000 0.291 0.000 0.984 454 F HN 0.356 nan 8.300 nan 0.000 0.472 455 W N -0.103 121.364 121.300 0.279 0.000 2.388 455 W HA -0.268 4.391 4.660 -0.003 0.000 0.294 455 W C 2.008 178.696 176.519 0.281 0.000 1.212 455 W CA 1.453 58.930 57.345 0.221 0.000 1.271 455 W CB -0.677 28.898 29.460 0.192 0.000 1.126 455 W HN 0.187 nan 8.180 nan 0.000 0.535 456 Y N 0.479 120.869 120.300 0.149 0.000 2.128 456 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 456 Y C 2.804 178.727 175.900 0.039 0.000 1.154 456 Y CA 0.816 58.907 58.100 -0.016 0.000 1.149 456 Y CB -0.523 37.990 38.460 0.089 0.000 0.976 456 Y HN -0.225 nan 8.280 nan 0.000 0.505 457 R N -0.109 120.587 120.500 0.327 0.000 2.090 457 R HA -0.115 4.224 4.340 -0.002 0.000 0.228 457 R C 2.192 178.736 176.300 0.406 0.000 1.110 457 R CA 0.707 57.018 56.100 0.353 0.000 0.973 457 R CB -1.061 29.445 30.300 0.343 0.000 0.869 457 R HN 0.329 nan 8.270 nan 0.000 0.440 458 L N 1.818 123.209 121.223 0.281 0.000 2.027 458 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 458 L C 2.372 179.188 176.870 -0.090 0.000 1.074 458 L CA 1.860 56.729 54.840 0.048 0.000 0.745 458 L CB -0.655 41.397 42.059 -0.012 0.000 0.898 458 L HN 0.129 nan 8.230 nan 0.000 0.433 459 E N -0.946 119.023 120.200 -0.386 0.000 2.038 459 E HA -0.323 4.025 4.350 -0.002 0.000 0.195 459 E C 2.149 178.639 176.600 -0.182 0.000 1.000 459 E CA 2.001 58.035 56.400 -0.609 0.000 0.803 459 E CB -0.681 28.256 29.700 -1.272 0.000 0.750 459 E HN 0.649 nan 8.360 nan 0.000 0.448 460 W N 1.219 122.408 121.300 -0.184 0.000 2.355 460 W HA -0.106 4.552 4.660 -0.003 0.000 0.309 460 W C 2.254 178.796 176.519 0.039 0.000 1.206 460 W CA 2.695 60.008 57.345 -0.052 0.000 1.284 460 W CB -0.759 28.701 29.460 0.001 0.000 1.145 460 W HN 0.173 nan 8.180 nan 0.000 0.502 461 G N 0.700 109.783 108.800 0.472 0.000 2.446 461 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 461 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 461 G C 1.472 176.506 174.900 0.223 0.000 1.168 461 G CA 1.559 46.950 45.100 0.485 0.000 0.771 461 G HN 0.357 nan 8.290 nan 0.000 0.551 462 I N 0.866 121.422 120.570 -0.023 0.000 2.252 462 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 462 I C 2.017 178.074 176.117 -0.100 0.000 1.102 462 I CA 0.781 61.989 61.300 -0.152 0.000 1.385 462 I CB -0.205 37.604 38.000 -0.318 0.000 1.064 462 I HN 0.065 nan 8.210 nan 0.000 0.414 463 N N 1.133 119.725 118.700 -0.181 0.000 2.571 463 N HA -0.078 4.661 4.740 -0.002 0.000 0.189 463 N C 0.497 175.832 175.510 -0.291 0.000 1.154 463 N CA 0.772 53.698 53.050 -0.207 0.000 0.907 463 N CB -0.223 38.134 38.487 -0.217 0.000 0.977 463 N HN 0.410 nan 8.380 nan 0.000 0.449 464 N N -0.821 117.647 118.700 -0.386 0.000 2.197 464 N HA 0.104 4.843 4.740 -0.002 0.000 0.228 464 N C -0.558 174.836 175.510 -0.192 0.000 1.212 464 N CA -0.058 52.715 53.050 -0.461 0.000 0.883 464 N CB 0.614 38.425 38.487 -1.128 0.000 1.107 464 N HN -0.224 nan 8.380 nan 0.000 0.519 465 S N 0.019 115.695 115.700 -0.039 0.000 3.486 465 S HA -0.167 4.302 4.470 -0.002 0.000 0.371 465 S C -0.351 174.311 174.600 0.102 0.000 1.001 465 S CA 0.931 59.179 58.200 0.081 0.000 1.164 465 S CB -1.697 61.521 63.200 0.029 0.000 0.911 465 S HN 0.348 nan 8.310 nan 0.000 0.472 466 T N 0.380 115.034 114.554 0.167 0.000 2.892 466 T HA 0.563 4.911 4.350 -0.002 0.000 0.311 466 T C 1.065 175.881 174.700 0.194 0.000 1.033 466 T CA -0.091 62.126 62.100 0.195 0.000 0.991 466 T CB 1.715 70.789 68.868 0.343 0.000 0.981 466 T HN 0.400 nan 8.240 nan 0.000 0.457 467 G N 0.180 108.909 108.800 -0.118 0.000 2.944 467 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.223 467 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.223 467 G C 1.742 176.497 174.900 -0.242 0.000 1.071 467 G CA 0.192 44.951 45.100 -0.569 0.000 0.806 467 G HN 0.882 nan 8.290 nan 0.000 0.538 468 C N -0.869 118.310 119.300 -0.201 0.000 2.430 468 C HA 0.111 4.570 4.460 -0.002 0.000 0.288 468 C C 1.793 176.644 174.990 -0.231 0.000 1.448 468 C CA 0.128 59.005 59.018 -0.235 0.000 1.784 468 C CB -1.669 25.856 27.740 -0.358 0.000 1.776 468 C HN 0.358 nan 8.230 nan 0.000 0.547 469 Y N -2.136 118.227 120.300 0.105 0.000 2.445 469 Y HA 0.285 4.834 4.550 -0.001 0.000 0.247 469 Y C 2.003 177.940 175.900 0.062 0.000 1.129 469 Y CA -0.778 57.368 58.100 0.077 0.000 1.251 469 Y CB -0.850 37.658 38.460 0.079 0.000 1.176 469 Y HN 0.235 nan 8.280 nan 0.000 0.522 470 F N 1.326 121.334 119.950 0.095 0.000 2.069 470 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 470 F C 2.354 178.110 175.800 -0.072 0.000 1.113 470 F CA 1.779 59.798 58.000 0.032 0.000 1.214 470 F CB -0.570 38.467 39.000 0.061 0.000 0.978 470 F HN 0.007 nan 8.300 nan 0.000 0.474 471 A N -0.083 122.731 122.820 -0.009 0.000 1.902 471 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 471 A C 2.317 179.762 177.584 -0.231 0.000 1.181 471 A CA 1.914 53.844 52.037 -0.178 0.000 0.623 471 A CB -0.911 18.146 19.000 0.096 0.000 0.818 471 A HN 0.475 nan 8.150 nan 0.000 0.443 472 K N -0.388 119.943 120.400 -0.115 0.000 2.009 472 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 472 K C 1.475 177.883 176.600 -0.320 0.000 1.049 472 K CA 1.925 58.134 56.287 -0.130 0.000 0.929 472 K CB -0.307 32.195 32.500 0.003 0.000 0.714 472 K HN 0.436 nan 8.250 nan 0.000 0.440 473 D N 0.936 121.082 120.400 -0.422 0.000 2.092 473 D HA -0.178 4.461 4.640 -0.002 0.000 0.193 473 D C 2.032 177.523 176.300 -1.348 0.000 0.994 473 D CA 1.138 54.657 54.000 -0.801 0.000 0.828 473 D CB -0.222 40.196 40.800 -0.638 0.000 0.963 473 D HN 0.214 nan 8.370 nan 0.000 0.450 474 I N 1.063 121.019 120.570 -1.023 0.000 2.194 474 I HA -0.225 3.944 4.170 -0.002 0.000 0.246 474 I C 2.627 178.424 176.117 -0.533 0.000 1.093 474 I CA 0.823 61.658 61.300 -0.774 0.000 1.355 474 I CB -1.158 36.473 38.000 -0.614 0.000 1.046 474 I HN 0.065 nan 8.210 nan 0.000 0.413 475 L N 0.656 121.618 121.223 -0.436 0.000 2.056 475 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 475 L C 2.756 179.457 176.870 -0.282 0.000 1.078 475 L CA 1.643 56.326 54.840 -0.262 0.000 0.749 475 L CB -0.589 41.367 42.059 -0.171 0.000 0.901 475 L HN 0.344 nan 8.230 nan 0.000 0.433 476 S N -0.983 114.480 115.700 -0.396 0.000 2.423 476 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 476 S C 1.928 176.356 174.600 -0.286 0.000 1.014 476 S CA 0.788 58.805 58.200 -0.306 0.000 0.965 476 S CB -0.500 62.514 63.200 -0.309 0.000 0.785 476 S HN 0.341 nan 8.310 nan 0.000 0.495 477 Y N 2.064 122.040 120.300 -0.541 0.000 2.243 477 Y HA 0.166 4.715 4.550 -0.001 0.000 0.293 477 Y C 2.796 178.090 175.900 -1.011 0.000 1.124 477 Y CA 0.300 57.938 58.100 -0.771 0.000 1.159 477 Y CB -1.308 36.763 38.460 -0.648 0.000 1.008 477 Y HN 0.377 nan 8.280 nan 0.000 0.527 478 Q N 0.132 119.654 119.800 -0.464 0.000 2.135 478 Q HA -0.261 4.077 4.340 -0.002 0.000 0.204 478 Q C 2.257 178.054 176.000 -0.338 0.000 0.981 478 Q CA 1.652 57.221 55.803 -0.390 0.000 0.856 478 Q CB -0.276 28.462 28.738 0.000 0.000 0.902 478 Q HN 0.581 nan 8.270 nan 0.000 0.425 479 Q N 0.846 120.519 119.800 -0.212 0.000 2.124 479 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 479 Q C 1.990 177.940 176.000 -0.084 0.000 0.977 479 Q CA 0.993 56.738 55.803 -0.096 0.000 0.850 479 Q CB 0.154 28.852 28.738 -0.067 0.000 0.901 479 Q HN 0.071 nan 8.270 nan 0.000 0.429 480 K N -0.127 120.188 120.400 -0.142 0.000 2.097 480 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 480 K C 1.931 178.618 176.600 0.145 0.000 1.050 480 K CA 1.128 57.431 56.287 0.026 0.000 0.938 480 K CB -0.157 32.411 32.500 0.112 0.000 0.718 480 K HN 0.328 nan 8.250 nan 0.000 0.442 481 Y N 0.461 120.746 120.300 -0.026 0.000 2.242 481 Y HA -0.046 4.503 4.550 -0.003 0.000 0.291 481 Y C 2.347 178.182 175.900 -0.109 0.000 1.137 481 Y CA 0.525 58.517 58.100 -0.180 0.000 1.181 481 Y CB -1.236 36.677 38.460 -0.912 0.000 0.989 481 Y HN 0.038 nan 8.280 nan 0.000 0.527 482 A N 0.644 123.474 122.820 0.016 0.000 2.024 482 A HA -0.211 4.107 4.320 -0.002 0.000 0.220 482 A C 2.004 179.661 177.584 0.122 0.000 1.164 482 A CA 1.783 53.918 52.037 0.164 0.000 0.643 482 A CB -0.683 18.411 19.000 0.155 0.000 0.806 482 A HN 0.435 nan 8.150 nan 0.000 0.451 483 N N -1.452 117.305 118.700 0.095 0.000 2.381 483 N HA -0.111 4.628 4.740 -0.002 0.000 0.182 483 N C 1.047 176.471 175.510 -0.144 0.000 1.025 483 N CA 1.406 54.430 53.050 -0.044 0.000 0.888 483 N CB -0.393 38.020 38.487 -0.123 0.000 0.965 483 N HN 0.742 nan 8.380 nan 0.000 0.438 484 Y N -0.604 119.752 120.300 0.094 0.000 2.522 484 Y HA 0.294 4.844 4.550 -0.001 0.000 0.277 484 Y C 0.923 176.876 175.900 0.088 0.000 1.104 484 Y CA -0.107 58.056 58.100 0.104 0.000 1.260 484 Y CB 0.800 39.361 38.460 0.169 0.000 1.151 484 Y HN -0.187 nan 8.280 nan 0.000 0.539 485 R N -0.453 120.183 120.500 0.226 0.000 2.522 485 R HA 0.198 4.536 4.340 -0.002 0.000 0.273 485 R C 0.228 176.613 176.300 0.143 0.000 1.133 485 R CA 0.087 56.266 56.100 0.131 0.000 0.969 485 R CB 1.655 32.005 30.300 0.083 0.000 1.235 485 R HN -0.039 nan 8.270 nan 0.000 0.433 486 S N 1.696 117.448 115.700 0.086 0.000 2.382 486 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 486 S C 0.796 175.376 174.600 -0.034 0.000 1.027 486 S CA 1.802 60.044 58.200 0.070 0.000 0.991 486 S CB 0.060 63.278 63.200 0.031 0.000 0.823 486 S HN 0.752 nan 8.310 nan 0.000 0.469 487 D N 0.771 121.116 120.400 -0.092 0.000 2.722 487 D HA 0.062 4.701 4.640 -0.002 0.000 0.239 487 D C 0.178 176.287 176.300 -0.318 0.000 1.249 487 D CA -0.730 53.143 54.000 -0.213 0.000 0.830 487 D CB -1.209 39.521 40.800 -0.116 0.000 1.025 487 D HN 0.610 nan 8.370 nan 0.000 0.486 488 Y N -0.405 119.737 120.300 -0.262 0.000 2.683 488 Y HA 0.264 4.813 4.550 -0.001 0.000 0.340 488 Y C 0.115 175.810 175.900 -0.341 0.000 1.245 488 Y CA -0.974 56.801 58.100 -0.540 0.000 1.485 488 Y CB 0.372 38.235 38.460 -0.995 0.000 1.328 488 Y HN -0.109 nan 8.280 nan 0.000 0.603 489 I N 3.458 123.915 120.570 -0.187 0.000 2.330 489 I HA 0.132 4.301 4.170 -0.002 0.000 0.286 489 I C -0.227 175.883 176.117 -0.012 0.000 1.025 489 I CA -0.510 60.643 61.300 -0.246 0.000 1.197 489 I CB 1.041 38.770 38.000 -0.452 0.000 1.358 489 I HN 0.756 nan 8.210 nan 0.000 0.467 490 E N 6.916 127.202 120.200 0.143 0.000 2.052 490 E HA 0.409 4.758 4.350 -0.002 0.000 0.283 490 E C -0.507 176.151 176.600 0.097 0.000 1.071 490 E CA -0.603 55.901 56.400 0.174 0.000 0.851 490 E CB 0.985 30.905 29.700 0.368 0.000 1.066 490 E HN 0.693 nan 8.360 nan 0.000 0.396 491 A N 4.739 127.545 122.820 -0.023 0.000 2.506 491 A HA 0.224 4.543 4.320 -0.002 0.000 0.320 491 A C 0.453 178.045 177.584 0.013 0.000 1.424 491 A CA -0.524 51.524 52.037 0.018 0.000 1.044 491 A CB -0.124 18.718 19.000 -0.264 0.000 1.140 491 A HN 0.716 nan 8.150 nan 0.000 0.538 492 T N 0.531 115.061 114.554 -0.039 0.000 2.860 492 T HA 0.559 4.908 4.350 -0.002 0.000 0.299 492 T C -0.172 174.484 174.700 -0.074 0.000 1.045 492 T CA -0.248 61.665 62.100 -0.313 0.000 1.071 492 T CB 0.626 68.951 68.868 -0.904 0.000 0.985 492 T HN 0.872 nan 8.240 nan 0.000 0.537 493 K N 0.563 120.953 120.400 -0.016 0.000 2.642 493 K HA 0.555 4.874 4.320 -0.002 0.000 0.290 493 K C -1.181 175.527 176.600 0.180 0.000 1.006 493 K CA -1.128 55.226 56.287 0.111 0.000 0.869 493 K CB 0.955 33.476 32.500 0.035 0.000 1.499 493 K HN 0.455 nan 8.250 nan 0.000 0.403 494 L N 0.387 121.556 121.223 -0.089 0.000 2.793 494 L HA 0.400 4.739 4.340 -0.002 0.000 0.188 494 L C 0.623 176.931 176.870 -0.937 0.000 1.949 494 L CA -0.872 53.579 54.840 -0.650 0.000 2.556 494 L CB 0.745 42.433 42.059 -0.618 0.000 2.898 494 L HN 0.936 nan 8.230 nan 0.000 0.621 495 S N 0.522 115.555 115.700 -1.111 0.000 2.592 495 S HA 0.266 4.735 4.470 -0.002 0.000 0.271 495 S C -0.511 173.909 174.600 -0.300 0.000 1.326 495 S CA -0.704 57.196 58.200 -0.500 0.000 1.024 495 S CB 0.921 64.022 63.200 -0.165 0.000 0.921 495 S HN 0.637 nan 8.310 nan 0.000 0.527 496 N N -0.619 117.886 118.700 -0.324 0.000 3.201 496 N HA 0.232 4.971 4.740 -0.002 0.000 0.344 496 N C 0.684 175.685 175.510 -0.847 0.000 1.465 496 N CA -0.628 51.968 53.050 -0.757 0.000 0.731 496 N CB -0.390 37.906 38.487 -0.319 0.000 1.677 496 N HN 0.826 nan 8.380 nan 0.000 0.631 497 H N -1.377 117.071 119.070 -1.037 0.000 2.568 497 H HA 0.116 4.672 4.556 -0.000 0.000 0.281 497 H C -0.571 174.717 175.328 -0.067 0.000 1.028 497 H CA 0.712 56.552 56.048 -0.347 0.000 1.199 497 H CB -0.599 29.125 29.762 -0.065 0.000 1.352 497 H HN 0.440 nan 8.280 nan 0.000 0.605 498 N N 0.488 118.937 118.700 -0.419 0.000 2.200 498 N HA 0.125 4.864 4.740 -0.002 0.000 0.224 498 N C -0.504 174.956 175.510 -0.083 0.000 1.179 498 N CA -0.042 52.835 53.050 -0.289 0.000 0.877 498 N CB 1.354 39.606 38.487 -0.391 0.000 1.072 498 N HN 0.557 nan 8.380 nan 0.000 0.519 499 E N 0.009 120.201 120.200 -0.014 0.000 2.392 499 E HA 0.273 4.622 4.350 -0.002 0.000 0.269 499 E C -1.315 175.373 176.600 0.147 0.000 0.924 499 E CA -0.833 55.631 56.400 0.106 0.000 0.784 499 E CB 1.400 31.229 29.700 0.214 0.000 1.292 499 E HN -0.080 nan 8.360 nan 0.000 0.447 500 D N 1.595 122.107 120.400 0.188 0.000 2.443 500 D HA 0.015 4.654 4.640 -0.002 0.000 0.239 500 D C -0.040 176.396 176.300 0.226 0.000 1.136 500 D CA 0.230 54.345 54.000 0.192 0.000 0.879 500 D CB 0.554 41.460 40.800 0.177 0.000 1.195 500 D HN 0.072 nan 8.370 nan 0.000 0.443 501 R N 1.454 122.073 120.500 0.199 0.000 2.585 501 R HA -0.018 4.321 4.340 -0.002 0.000 0.275 501 R C 1.313 177.725 176.300 0.186 0.000 1.018 501 R CA 0.229 56.433 56.100 0.174 0.000 1.072 501 R CB 0.051 30.443 30.300 0.154 0.000 0.953 501 R HN 0.477 nan 8.270 nan 0.000 0.419 502 T N 1.329 115.941 114.554 0.096 0.000 2.653 502 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 502 T C 1.853 176.655 174.700 0.170 0.000 1.035 502 T CA 2.251 64.407 62.100 0.092 0.000 1.154 502 T CB -0.106 68.651 68.868 -0.185 0.000 0.862 502 T HN 0.650 nan 8.240 nan 0.000 0.441 503 S N 0.430 116.191 115.700 0.102 0.000 2.370 503 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 503 S C 2.364 177.001 174.600 0.061 0.000 1.033 503 S CA 1.804 60.053 58.200 0.082 0.000 1.011 503 S CB -0.524 62.739 63.200 0.105 0.000 0.852 503 S HN 0.465 nan 8.310 nan 0.000 0.457 504 S N 1.234 116.996 115.700 0.103 0.000 2.368 504 S HA -0.014 4.455 4.470 -0.002 0.000 0.225 504 S C 1.920 176.553 174.600 0.054 0.000 1.030 504 S CA 0.934 59.164 58.200 0.049 0.000 0.999 504 S CB -0.245 63.021 63.200 0.111 0.000 0.844 504 S HN 0.489 nan 8.310 nan 0.000 0.459 505 K N 0.968 121.451 120.400 0.138 0.000 2.211 505 K HA 0.064 4.383 4.320 -0.002 0.000 0.203 505 K C 1.208 177.848 176.600 0.066 0.000 1.050 505 K CA 0.726 57.093 56.287 0.134 0.000 0.945 505 K CB -0.251 32.419 32.500 0.284 0.000 0.732 505 K HN 0.397 nan 8.250 nan 0.000 0.451 506 L N 0.220 121.484 121.223 0.068 0.000 2.685 506 L HA 0.172 4.511 4.340 -0.002 0.000 0.233 506 L C 0.788 177.614 176.870 -0.073 0.000 1.173 506 L CA -0.026 54.806 54.840 -0.013 0.000 0.961 506 L CB -0.069 41.990 42.059 0.001 0.000 1.217 506 L HN 0.266 nan 8.230 nan 0.000 0.478 507 G N 0.928 109.688 108.800 -0.067 0.000 2.153 507 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.252 507 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.252 507 G C 0.669 175.487 174.900 -0.136 0.000 0.994 507 G CA 0.486 45.525 45.100 -0.102 0.000 0.698 507 G HN 0.507 nan 8.290 nan 0.000 0.521 508 K N -1.851 118.466 120.400 -0.137 0.000 3.209 508 K HA -0.216 4.103 4.320 -0.002 0.000 0.289 508 K C 0.628 177.158 176.600 -0.117 0.000 1.191 508 K CA 0.961 57.150 56.287 -0.164 0.000 0.851 508 K CB -1.824 30.481 32.500 -0.325 0.000 1.242 508 K HN 1.172 nan 8.250 nan 0.000 0.480 509 S N -0.123 115.507 115.700 -0.116 0.000 2.474 509 S HA 0.481 4.950 4.470 -0.002 0.000 0.276 509 S C 1.429 175.965 174.600 -0.108 0.000 1.227 509 S CA 0.180 58.303 58.200 -0.128 0.000 1.050 509 S CB 1.365 64.443 63.200 -0.204 0.000 0.939 509 S HN 0.342 nan 8.310 nan 0.000 0.490 510 A N 4.591 127.370 122.820 -0.068 0.000 1.969 510 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 510 A C 1.789 179.345 177.584 -0.047 0.000 1.169 510 A CA 1.474 53.490 52.037 -0.035 0.000 0.635 510 A CB -0.468 18.528 19.000 -0.007 0.000 0.810 510 A HN 0.849 nan 8.150 nan 0.000 0.445 511 D N -0.143 120.209 120.400 -0.080 0.000 2.144 511 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 511 D C 1.848 178.036 176.300 -0.186 0.000 0.978 511 D CA 1.167 55.125 54.000 -0.070 0.000 0.833 511 D CB -0.186 40.619 40.800 0.009 0.000 0.961 511 D HN 0.482 nan 8.370 nan 0.000 0.470 512 K N 0.033 120.216 120.400 -0.362 0.000 2.155 512 K HA -0.026 4.293 4.320 -0.002 0.000 0.203 512 K C 2.269 178.765 176.600 -0.173 0.000 1.052 512 K CA 0.484 56.530 56.287 -0.402 0.000 0.948 512 K CB 0.005 32.231 32.500 -0.457 0.000 0.728 512 K HN 0.119 nan 8.250 nan 0.000 0.448 513 C N 1.276 120.519 119.300 -0.094 0.000 2.440 513 C HA -0.052 4.407 4.460 -0.002 0.000 0.278 513 C C 2.331 177.327 174.990 0.009 0.000 1.295 513 C CA 0.712 59.724 59.018 -0.011 0.000 1.738 513 C CB -0.446 27.307 27.740 0.022 0.000 1.987 513 C HN 0.436 nan 8.230 nan 0.000 0.492 514 K N 0.461 120.862 120.400 0.002 0.000 2.097 514 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 514 K C 1.880 178.478 176.600 -0.004 0.000 1.050 514 K CA 1.046 57.343 56.287 0.017 0.000 0.938 514 K CB -0.377 32.152 32.500 0.049 0.000 0.718 514 K HN 0.352 nan 8.250 nan 0.000 0.442 515 L N 1.156 122.367 121.223 -0.019 0.000 2.017 515 L HA -0.112 4.226 4.340 -0.002 0.000 0.208 515 L C 2.199 178.989 176.870 -0.132 0.000 1.073 515 L CA 1.892 56.709 54.840 -0.038 0.000 0.745 515 L CB -0.720 41.302 42.059 -0.062 0.000 0.894 515 L HN 0.106 nan 8.230 nan 0.000 0.432 516 A N -0.375 122.370 122.820 -0.124 0.000 1.933 516 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 516 A C 2.450 180.010 177.584 -0.040 0.000 1.175 516 A CA 1.837 53.826 52.037 -0.079 0.000 0.628 516 A CB -1.176 17.840 19.000 0.026 0.000 0.814 516 A HN 0.624 nan 8.150 nan 0.000 0.444 517 A N -0.165 122.600 122.820 -0.093 0.000 1.898 517 A HA 0.195 4.514 4.320 -0.002 0.000 0.216 517 A C 2.506 179.969 177.584 -0.200 0.000 1.181 517 A CA 1.965 53.849 52.037 -0.254 0.000 0.620 517 A CB -0.994 17.601 19.000 -0.675 0.000 0.819 517 A HN 1.029 nan 8.150 nan 0.000 0.442 518 A N -0.505 122.242 122.820 -0.121 0.000 1.902 518 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 518 A C 2.236 179.851 177.584 0.051 0.000 1.181 518 A CA 1.847 53.869 52.037 -0.025 0.000 0.623 518 A CB -0.971 18.131 19.000 0.170 0.000 0.818 518 A HN 0.387 nan 8.150 nan 0.000 0.443 519 V N -0.214 119.655 119.914 -0.074 0.000 2.295 519 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 519 V C 2.508 178.841 176.094 0.397 0.000 1.049 519 V CA 1.974 64.313 62.300 0.065 0.000 1.024 519 V CB -0.843 30.904 31.823 -0.126 0.000 0.648 519 V HN 0.619 nan 8.190 nan 0.000 0.447 520 L N -0.136 121.284 121.223 0.329 0.000 2.012 520 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 520 L C 2.057 179.043 176.870 0.194 0.000 1.073 520 L CA 2.072 57.128 54.840 0.359 0.000 0.748 520 L CB -0.444 41.752 42.059 0.229 0.000 0.891 520 L HN 0.234 nan 8.230 nan 0.000 0.431 521 L N -0.932 120.348 121.223 0.095 0.000 2.554 521 L HA 0.015 4.354 4.340 -0.002 0.000 0.226 521 L C 1.579 178.495 176.870 0.076 0.000 1.137 521 L CA 0.926 55.784 54.840 0.031 0.000 0.863 521 L CB -0.727 41.275 42.059 -0.096 0.000 0.985 521 L HN 0.509 nan 8.230 nan 0.000 0.451 522 T N -5.986 108.701 114.554 0.222 0.000 3.044 522 T HA 0.207 4.556 4.350 -0.002 0.000 0.260 522 T C 0.764 175.807 174.700 0.573 0.000 1.019 522 T CA -0.278 62.010 62.100 0.313 0.000 0.921 522 T CB 0.349 69.403 68.868 0.310 0.000 1.053 522 T HN -0.020 nan 8.240 nan 0.000 0.533 523 S N 1.428 117.431 115.700 0.504 0.000 2.672 523 S HA 0.783 5.252 4.470 -0.002 0.000 0.276 523 S C 0.567 175.296 174.600 0.215 0.000 1.207 523 S CA -0.690 57.748 58.200 0.396 0.000 1.002 523 S CB 1.123 64.572 63.200 0.415 0.000 0.998 523 S HN 0.718 nan 8.310 nan 0.000 0.542 524 A N 0.561 123.463 122.820 0.137 0.000 2.346 524 A HA 0.736 5.055 4.320 -0.002 0.000 0.252 524 A C 0.893 178.535 177.584 0.096 0.000 1.089 524 A CA 0.420 52.525 52.037 0.113 0.000 0.797 524 A CB -0.723 18.343 19.000 0.109 0.000 1.047 524 A HN 1.664 nan 8.150 nan 0.000 0.494 525 G N -0.511 108.352 108.800 0.106 0.000 2.422 525 G HA2 0.169 4.128 3.960 -0.002 0.000 0.607 525 G HA3 0.169 4.128 3.960 -0.002 0.000 0.607 525 G C -0.975 174.002 174.900 0.129 0.000 1.270 525 G CA -0.331 44.880 45.100 0.185 0.000 0.992 525 G HN 1.323 nan 8.290 nan 0.000 0.499 526 H N 1.701 120.805 119.070 0.057 0.000 2.683 526 H HA 0.516 5.071 4.556 -0.002 0.000 0.270 526 H C -2.040 173.364 175.328 0.128 0.000 1.201 526 H CA -1.110 54.990 56.048 0.087 0.000 1.277 526 H CB 1.184 31.029 29.762 0.138 0.000 1.400 526 H HN 0.469 nan 8.280 nan 0.000 0.504 527 P HA 0.016 nan 4.420 nan 0.000 0.271 527 P C -0.826 176.597 177.300 0.204 0.000 1.216 527 P CA -0.038 63.148 63.100 0.145 0.000 0.776 527 P CB 1.177 32.912 31.700 0.058 0.000 0.881 528 Y N 1.506 121.894 120.300 0.147 0.000 2.429 528 Y HA 0.491 5.040 4.550 -0.001 0.000 0.342 528 Y C 0.648 176.641 175.900 0.155 0.000 1.004 528 Y CA -0.631 57.600 58.100 0.219 0.000 1.075 528 Y CB 1.693 40.371 38.460 0.364 0.000 1.214 528 Y HN 0.179 nan 8.280 nan 0.000 0.455 529 I N 3.608 124.313 120.570 0.225 0.000 2.406 529 I HA 0.158 4.327 4.170 -0.002 0.000 0.290 529 I C -1.293 174.774 176.117 -0.083 0.000 0.999 529 I CA -1.125 60.234 61.300 0.098 0.000 1.124 529 I CB 1.387 39.462 38.000 0.125 0.000 1.289 529 I HN 0.467 nan 8.210 nan 0.000 0.441 530 Y N 8.494 128.651 120.300 -0.240 0.000 2.365 530 Y HA 0.217 4.766 4.550 -0.001 0.000 0.340 530 Y C -0.022 175.569 175.900 -0.515 0.000 1.016 530 Y CA -1.482 56.413 58.100 -0.341 0.000 1.196 530 Y CB 0.209 38.521 38.460 -0.246 0.000 1.167 530 Y HN 0.472 nan 8.280 nan 0.000 0.509 531 Y N 4.891 124.654 120.300 -0.895 0.000 3.032 531 Y HA 0.237 4.785 4.550 -0.002 0.000 0.344 531 Y C 1.106 176.658 175.900 -0.579 0.000 1.273 531 Y CA 0.455 58.143 58.100 -0.686 0.000 1.588 531 Y CB -0.023 38.245 38.460 -0.321 0.000 1.209 531 Y HN 0.978 nan 8.280 nan 0.000 0.597 532 G N 2.563 111.092 108.800 -0.452 0.000 2.268 532 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.240 532 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.240 532 G C 0.970 175.597 174.900 -0.455 0.000 1.010 532 G CA 0.548 45.335 45.100 -0.522 0.000 0.618 532 G HN 0.984 nan 8.290 nan 0.000 0.516 533 E N 0.998 120.912 120.200 -0.477 0.000 2.204 533 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 533 E C 1.743 178.064 176.600 -0.465 0.000 0.989 533 E CA 1.536 57.726 56.400 -0.350 0.000 0.824 533 E CB -0.309 29.248 29.700 -0.238 0.000 0.756 533 E HN 0.549 nan 8.360 nan 0.000 0.477 534 E N 0.987 120.770 120.200 -0.695 0.000 2.268 534 E HA -0.053 4.295 4.350 -0.002 0.000 0.195 534 E C 1.877 178.239 176.600 -0.398 0.000 0.995 534 E CA 0.847 56.666 56.400 -0.969 0.000 0.836 534 E CB -0.073 29.188 29.700 -0.731 0.000 0.763 534 E HN 0.356 nan 8.360 nan 0.000 0.491 535 L N -1.209 119.843 121.223 -0.284 0.000 2.408 535 L HA 0.276 4.615 4.340 -0.002 0.000 0.215 535 L C 1.192 177.992 176.870 -0.117 0.000 1.081 535 L CA 0.455 55.187 54.840 -0.180 0.000 0.840 535 L CB 0.138 42.074 42.059 -0.205 0.000 1.002 535 L HN 0.378 nan 8.230 nan 0.000 0.468 536 G N 0.757 109.482 108.800 -0.126 0.000 2.145 536 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.176 536 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.176 536 G C 0.098 174.988 174.900 -0.016 0.000 1.013 536 G CA -0.545 44.531 45.100 -0.040 0.000 0.689 536 G HN 0.100 nan 8.290 nan 0.000 0.506 537 L N 0.113 121.260 121.223 -0.127 0.000 2.506 537 L HA 0.446 4.785 4.340 -0.002 0.000 0.281 537 L C 1.085 177.934 176.870 -0.035 0.000 1.228 537 L CA -0.118 54.621 54.840 -0.169 0.000 0.850 537 L CB 0.116 42.010 42.059 -0.275 0.000 1.110 537 L HN 0.473 nan 8.230 nan 0.000 0.496 538 Y N 0.026 120.297 120.300 -0.048 0.000 2.698 538 Y HA 0.946 5.495 4.550 -0.003 0.000 0.332 538 Y C -0.010 175.906 175.900 0.028 0.000 1.119 538 Y CA -1.074 57.021 58.100 -0.008 0.000 1.109 538 Y CB 1.677 40.133 38.460 -0.007 0.000 1.308 538 Y HN 0.700 nan 8.280 nan 0.000 0.499 539 G N -0.088 108.926 108.800 0.358 0.000 2.321 539 G HA2 0.466 4.425 3.960 -0.002 0.000 0.339 539 G HA3 0.466 4.425 3.960 -0.002 0.000 0.339 539 G C -1.205 173.811 174.900 0.193 0.000 1.518 539 G CA -0.495 44.756 45.100 0.251 0.000 0.994 539 G HN 1.351 nan 8.290 nan 0.000 0.668 540 T N -2.236 112.402 114.554 0.139 0.000 2.942 540 T HA 0.699 5.048 4.350 -0.002 0.000 0.289 540 T C 1.013 175.797 174.700 0.140 0.000 1.044 540 T CA -0.079 62.092 62.100 0.118 0.000 1.023 540 T CB 2.043 70.949 68.868 0.063 0.000 1.123 540 T HN 1.032 nan 8.240 nan 0.000 0.512 541 K N 0.288 120.768 120.400 0.133 0.000 2.417 541 K HA 0.090 4.409 4.320 -0.002 0.000 0.196 541 K C 0.433 177.109 176.600 0.126 0.000 1.023 541 K CA -0.172 56.211 56.287 0.159 0.000 1.122 541 K CB -0.059 32.517 32.500 0.126 0.000 0.850 541 K HN 0.522 nan 8.250 nan 0.000 0.521 542 D N 2.806 123.247 120.400 0.068 0.000 2.230 542 D HA -0.232 4.407 4.640 -0.002 0.000 0.189 542 D C 0.728 177.063 176.300 0.058 0.000 1.006 542 D CA 1.599 55.619 54.000 0.034 0.000 0.853 542 D CB -0.156 40.635 40.800 -0.016 0.000 0.959 542 D HN 0.527 nan 8.370 nan 0.000 0.449 543 N N -0.105 118.643 118.700 0.080 0.000 2.276 543 N HA 0.292 5.031 4.740 -0.002 0.000 0.212 543 N C 0.284 175.963 175.510 0.282 0.000 1.127 543 N CA -0.229 52.913 53.050 0.153 0.000 0.834 543 N CB 1.168 39.725 38.487 0.117 0.000 1.014 543 N HN 0.123 nan 8.380 nan 0.000 0.491 544 G N 0.200 109.165 108.800 0.274 0.000 2.318 544 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.302 544 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.302 544 G C -0.730 174.298 174.900 0.213 0.000 1.633 544 G CA -0.726 44.491 45.100 0.196 0.000 0.965 544 G HN -0.080 nan 8.290 nan 0.000 0.698 545 D N 0.236 120.735 120.400 0.166 0.000 2.264 545 D HA -0.012 4.627 4.640 -0.002 0.000 0.208 545 D C 2.126 178.566 176.300 0.233 0.000 0.966 545 D CA 1.067 55.188 54.000 0.202 0.000 0.864 545 D CB 0.257 41.176 40.800 0.199 0.000 0.933 545 D HN 0.611 nan 8.370 nan 0.000 0.499 546 E N -0.189 120.082 120.200 0.118 0.000 2.171 546 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 546 E C 1.581 178.160 176.600 -0.034 0.000 0.997 546 E CA 0.783 57.186 56.400 0.004 0.000 0.810 546 E CB -0.329 29.160 29.700 -0.352 0.000 0.738 546 E HN 0.442 nan 8.360 nan 0.000 0.467 547 Y N -0.490 119.868 120.300 0.098 0.000 2.403 547 Y HA -0.116 4.432 4.550 -0.004 0.000 0.291 547 Y C 2.037 178.000 175.900 0.105 0.000 1.143 547 Y CA 1.032 59.174 58.100 0.071 0.000 1.257 547 Y CB -0.227 38.265 38.460 0.053 0.000 0.984 547 Y HN 0.067 nan 8.280 nan 0.000 0.550 548 V N -2.500 117.584 119.914 0.284 0.000 3.542 548 V HA 0.257 4.376 4.120 -0.002 0.000 0.296 548 V C 0.699 176.987 176.094 0.323 0.000 1.364 548 V CA 0.139 62.597 62.300 0.264 0.000 1.118 548 V CB -0.136 31.836 31.823 0.249 0.000 0.972 548 V HN 0.191 nan 8.190 nan 0.000 0.430 549 R N 1.510 122.221 120.500 0.351 0.000 2.727 549 R HA 0.359 4.698 4.340 -0.002 0.000 0.410 549 R C 0.540 177.118 176.300 0.462 0.000 1.101 549 R CA 0.357 56.752 56.100 0.491 0.000 1.045 549 R CB 0.834 31.514 30.300 0.633 0.000 1.380 549 R HN 0.632 nan 8.270 nan 0.000 0.587 550 S N 0.297 116.159 115.700 0.270 0.000 2.593 550 S HA 0.292 4.761 4.470 -0.002 0.000 0.269 550 S C -2.247 172.496 174.600 0.237 0.000 1.334 550 S CA -1.238 57.078 58.200 0.192 0.000 1.015 550 S CB 0.615 63.834 63.200 0.031 0.000 0.912 550 S HN -0.074 nan 8.310 nan 0.000 0.541 551 P HA 0.056 nan 4.420 nan 0.000 0.262 551 P C -0.396 176.892 177.300 -0.019 0.000 1.182 551 P CA -0.017 63.140 63.100 0.096 0.000 0.761 551 P CB 0.156 31.888 31.700 0.053 0.000 0.795 552 M N 4.950 124.483 119.600 -0.112 0.000 2.246 552 M HA 0.079 4.558 4.480 -0.002 0.000 0.350 552 M C -0.779 175.153 176.300 -0.613 0.000 1.406 552 M CA 0.404 55.464 55.300 -0.400 0.000 1.089 552 M CB -0.526 31.638 32.600 -0.727 0.000 1.782 552 M HN 0.171 nan 8.290 nan 0.000 0.457 553 L N 6.870 127.773 121.223 -0.534 0.000 2.375 553 L HA 0.112 4.450 4.340 -0.002 0.000 0.276 553 L C -0.041 176.585 176.870 -0.408 0.000 1.162 553 L CA -0.115 54.503 54.840 -0.370 0.000 0.991 553 L CB -0.386 41.536 42.059 -0.229 0.000 1.315 553 L HN 0.920 nan 8.230 nan 0.000 0.431 554 W N 1.897 123.100 121.300 -0.161 0.000 2.409 554 W HA 0.024 4.683 4.660 -0.002 0.000 0.299 554 W C 1.828 178.288 176.519 -0.099 0.000 1.203 554 W CA 0.845 58.083 57.345 -0.178 0.000 1.298 554 W CB 0.055 29.412 29.460 -0.172 0.000 1.127 554 W HN 0.698 nan 8.180 nan 0.000 0.528 555 G N 0.674 109.573 108.800 0.165 0.000 2.144 555 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 555 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 555 G C -0.536 174.431 174.900 0.111 0.000 0.988 555 G CA 0.161 45.321 45.100 0.099 0.000 0.659 555 G HN 0.389 nan 8.290 nan 0.000 0.522 556 D N -2.022 118.471 120.400 0.155 0.000 2.867 556 D HA 0.589 5.228 4.640 -0.002 0.000 0.308 556 D C 1.365 177.721 176.300 0.093 0.000 1.202 556 D CA 0.407 54.476 54.000 0.115 0.000 1.035 556 D CB -0.109 40.774 40.800 0.139 0.000 1.427 556 D HN 0.439 nan 8.370 nan 0.000 0.570 557 S N -1.734 113.969 115.700 0.006 0.000 2.555 557 S HA -0.096 4.373 4.470 -0.002 0.000 0.230 557 S C 1.109 175.615 174.600 -0.156 0.000 0.978 557 S CA 0.287 58.429 58.200 -0.097 0.000 0.934 557 S CB -0.869 62.215 63.200 -0.193 0.000 0.766 557 S HN 0.481 nan 8.310 nan 0.000 0.533 558 Y N 2.406 122.641 120.300 -0.109 0.000 2.516 558 Y HA 0.148 4.697 4.550 -0.002 0.000 0.291 558 Y C 1.376 177.306 175.900 0.051 0.000 1.131 558 Y CA 0.230 58.223 58.100 -0.178 0.000 1.281 558 Y CB -0.814 37.264 38.460 -0.637 0.000 1.013 558 Y HN 0.159 nan 8.280 nan 0.000 0.554 559 T N 1.796 116.547 114.554 0.328 0.000 2.871 559 T HA 0.044 4.393 4.350 -0.002 0.000 0.296 559 T C 0.708 175.493 174.700 0.140 0.000 0.998 559 T CA 0.281 62.547 62.100 0.276 0.000 1.162 559 T CB 0.213 69.172 68.868 0.152 0.000 0.947 559 T HN 0.310 nan 8.240 nan 0.000 0.536 560 T N 1.028 115.656 114.554 0.124 0.000 2.816 560 T HA 0.315 4.664 4.350 -0.002 0.000 0.282 560 T C 0.185 174.944 174.700 0.099 0.000 0.993 560 T CA -0.974 61.189 62.100 0.104 0.000 0.994 560 T CB 0.701 69.623 68.868 0.091 0.000 1.025 560 T HN 0.674 nan 8.240 nan 0.000 0.529 561 N N 0.318 119.085 118.700 0.111 0.000 2.785 561 N HA 0.111 4.850 4.740 -0.002 0.000 0.224 561 N C -0.310 175.248 175.510 0.079 0.000 1.448 561 N CA -0.574 52.504 53.050 0.047 0.000 0.748 561 N CB 0.458 38.959 38.487 0.023 0.000 1.385 561 N HN 0.853 nan 8.380 nan 0.000 0.538 562 Y N -0.020 120.262 120.300 -0.031 0.000 2.500 562 Y HA 0.394 4.942 4.550 -0.003 0.000 0.270 562 Y C 0.392 176.282 175.900 -0.017 0.000 1.134 562 Y CA 0.062 58.164 58.100 0.004 0.000 1.293 562 Y CB 0.341 38.657 38.460 -0.240 0.000 1.063 562 Y HN 0.051 nan 8.280 nan 0.000 0.534 563 T N -0.513 113.612 114.554 -0.716 0.000 2.883 563 T HA 0.248 4.596 4.350 -0.002 0.000 0.301 563 T C -0.273 174.190 174.700 -0.396 0.000 1.158 563 T CA -0.576 61.150 62.100 -0.622 0.000 1.007 563 T CB 1.577 69.837 68.868 -1.014 0.000 1.186 563 T HN 0.156 nan 8.240 nan 0.000 0.499 564 D N 1.303 121.535 120.400 -0.280 0.000 2.333 564 D HA 0.100 4.739 4.640 -0.002 0.000 0.208 564 D C 0.303 176.484 176.300 -0.197 0.000 0.984 564 D CA 0.492 54.383 54.000 -0.182 0.000 0.873 564 D CB 0.370 41.104 40.800 -0.110 0.000 0.935 564 D HN 0.436 nan 8.370 nan 0.000 0.521 565 K N 1.489 121.692 120.400 -0.328 0.000 2.083 565 K HA 0.156 4.475 4.320 -0.002 0.000 0.246 565 K C -0.361 175.899 176.600 -0.566 0.000 1.160 565 K CA 0.283 56.292 56.287 -0.463 0.000 1.060 565 K CB 0.218 32.310 32.500 -0.679 0.000 1.417 565 K HN -0.155 nan 8.250 nan 0.000 0.329 566 T N 0.901 115.377 114.554 -0.131 0.000 2.861 566 T HA 0.065 4.414 4.350 -0.002 0.000 0.287 566 T C -0.870 173.982 174.700 0.254 0.000 1.003 566 T CA -0.784 61.322 62.100 0.010 0.000 0.977 566 T CB 1.591 70.416 68.868 -0.071 0.000 0.996 566 T HN 0.316 nan 8.240 nan 0.000 0.448 567 D N 2.417 122.972 120.400 0.259 0.000 2.393 567 D HA 0.314 4.953 4.640 -0.002 0.000 0.232 567 D C 1.160 177.484 176.300 0.039 0.000 1.192 567 D CA -0.547 53.533 54.000 0.132 0.000 0.882 567 D CB 1.189 42.039 40.800 0.083 0.000 1.038 567 D HN 0.597 nan 8.370 nan 0.000 0.499 568 A N 3.096 125.937 122.820 0.034 0.000 2.131 568 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 568 A C 2.009 179.596 177.584 0.005 0.000 1.158 568 A CA 1.969 54.012 52.037 0.009 0.000 0.665 568 A CB -0.554 18.453 19.000 0.012 0.000 0.795 568 A HN 0.659 nan 8.150 nan 0.000 0.460 569 T N -3.453 111.118 114.554 0.027 0.000 3.043 569 T HA 0.001 4.350 4.350 -0.002 0.000 0.263 569 T C 1.625 176.344 174.700 0.033 0.000 1.094 569 T CA 1.030 63.167 62.100 0.062 0.000 1.127 569 T CB -0.531 68.420 68.868 0.138 0.000 0.905 569 T HN 0.073 nan 8.240 nan 0.000 0.490 570 V N 3.161 122.996 119.914 -0.132 0.000 2.255 570 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 570 V C 3.199 179.182 176.094 -0.185 0.000 1.051 570 V CA 2.322 64.388 62.300 -0.389 0.000 1.018 570 V CB -1.282 30.220 31.823 -0.534 0.000 0.641 570 V HN 0.789 nan 8.190 nan 0.000 0.445 571 S N -0.084 115.545 115.700 -0.119 0.000 2.447 571 S HA -0.176 4.293 4.470 -0.002 0.000 0.233 571 S C 1.761 176.340 174.600 -0.035 0.000 1.006 571 S CA 1.251 59.405 58.200 -0.076 0.000 0.957 571 S CB -0.432 62.733 63.200 -0.059 0.000 0.773 571 S HN 0.673 nan 8.310 nan 0.000 0.507 572 K N 0.857 121.249 120.400 -0.013 0.000 2.361 572 K HA 0.194 4.513 4.320 -0.002 0.000 0.196 572 K C 0.578 177.197 176.600 0.032 0.000 1.039 572 K CA 0.802 57.096 56.287 0.011 0.000 1.001 572 K CB -0.070 32.442 32.500 0.020 0.000 0.795 572 K HN 0.406 nan 8.250 nan 0.000 0.495 573 N N -0.361 118.373 118.700 0.057 0.000 2.159 573 N HA 0.061 4.800 4.740 -0.002 0.000 0.217 573 N C -1.293 174.272 175.510 0.092 0.000 1.223 573 N CA -0.052 53.057 53.050 0.099 0.000 0.896 573 N CB 1.555 40.158 38.487 0.193 0.000 1.064 573 N HN -0.194 nan 8.380 nan 0.000 0.518 574 V N 1.432 121.365 119.914 0.032 0.000 2.483 574 V HA 0.312 4.431 4.120 -0.002 0.000 0.297 574 V C -0.324 175.755 176.094 -0.024 0.000 1.027 574 V CA -1.101 61.202 62.300 0.005 0.000 0.855 574 V CB 1.788 33.584 31.823 -0.045 0.000 0.995 574 V HN -0.012 nan 8.190 nan 0.000 0.424 575 K N 2.701 123.093 120.400 -0.014 0.000 2.355 575 K HA 0.285 4.604 4.320 -0.002 0.000 0.270 575 K C 0.729 177.303 176.600 -0.043 0.000 1.003 575 K CA -0.026 56.251 56.287 -0.016 0.000 0.957 575 K CB 1.005 33.507 32.500 0.003 0.000 0.939 575 K HN 0.949 nan 8.250 nan 0.000 0.482 576 T N -2.387 112.145 114.554 -0.036 0.000 2.754 576 T HA 0.095 4.444 4.350 -0.002 0.000 0.286 576 T C 1.662 176.338 174.700 -0.040 0.000 0.997 576 T CA -0.761 61.304 62.100 -0.059 0.000 0.982 576 T CB 0.543 69.398 68.868 -0.021 0.000 1.027 576 T HN 0.132 nan 8.240 nan 0.000 0.529 577 V N 1.605 121.482 119.914 -0.062 0.000 2.287 577 V HA -0.164 3.954 4.120 -0.002 0.000 0.248 577 V C 3.153 179.306 176.094 0.097 0.000 1.053 577 V CA 2.447 64.754 62.300 0.011 0.000 1.027 577 V CB -1.748 30.072 31.823 -0.004 0.000 0.646 577 V HN 1.081 nan 8.190 nan 0.000 0.447 578 A N -0.112 122.765 122.820 0.096 0.000 1.892 578 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 578 A C 2.038 179.670 177.584 0.081 0.000 1.188 578 A CA 2.292 54.388 52.037 0.098 0.000 0.631 578 A CB -0.720 18.330 19.000 0.083 0.000 0.822 578 A HN 0.585 nan 8.150 nan 0.000 0.447 579 D N -0.607 119.827 120.400 0.057 0.000 2.117 579 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 579 D C 2.237 178.571 176.300 0.056 0.000 0.982 579 D CA 1.408 55.438 54.000 0.049 0.000 0.828 579 D CB -0.387 40.432 40.800 0.032 0.000 0.967 579 D HN 0.626 nan 8.370 nan 0.000 0.464 580 Q N 0.376 120.207 119.800 0.051 0.000 2.123 580 Q HA -0.101 4.238 4.340 -0.002 0.000 0.199 580 Q C 2.203 178.255 176.000 0.088 0.000 0.966 580 Q CA 0.706 56.539 55.803 0.049 0.000 0.845 580 Q CB -0.112 28.633 28.738 0.011 0.000 0.907 580 Q HN 0.442 nan 8.270 nan 0.000 0.439 581 Q N 0.265 120.150 119.800 0.142 0.000 2.135 581 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 581 Q C 1.859 177.950 176.000 0.151 0.000 0.981 581 Q CA 1.379 57.314 55.803 0.220 0.000 0.856 581 Q CB -0.122 28.776 28.738 0.266 0.000 0.902 581 Q HN 0.335 nan 8.270 nan 0.000 0.425 582 A N 0.801 123.684 122.820 0.106 0.000 2.169 582 A HA -0.058 4.260 4.320 -0.002 0.000 0.212 582 A C 0.342 177.961 177.584 0.058 0.000 1.153 582 A CA 0.287 52.369 52.037 0.076 0.000 0.756 582 A CB 0.150 19.188 19.000 0.064 0.000 0.813 582 A HN 0.180 nan 8.150 nan 0.000 0.471 583 D N -0.966 119.470 120.400 0.061 0.000 2.373 583 D HA 0.324 4.963 4.640 -0.002 0.000 0.227 583 D C 0.956 177.263 176.300 0.012 0.000 1.091 583 D CA 0.055 54.083 54.000 0.048 0.000 0.840 583 D CB 0.952 41.793 40.800 0.067 0.000 1.060 583 D HN -0.009 nan 8.370 nan 0.000 0.502 584 T N 2.483 116.993 114.554 -0.075 0.000 2.822 584 T HA -0.174 4.175 4.350 -0.002 0.000 0.270 584 T C 1.043 175.578 174.700 -0.275 0.000 1.064 584 T CA 1.179 63.157 62.100 -0.202 0.000 1.131 584 T CB -0.194 68.463 68.868 -0.352 0.000 0.858 584 T HN 0.529 nan 8.240 nan 0.000 0.483 585 H N 1.003 120.094 119.070 0.036 0.000 2.529 585 H HA 0.300 4.855 4.556 -0.002 0.000 0.277 585 H C 1.286 176.632 175.328 0.029 0.000 1.004 585 H CA -0.074 55.990 56.048 0.027 0.000 1.167 585 H CB -0.133 29.639 29.762 0.018 0.000 1.445 585 H HN 0.388 nan 8.280 nan 0.000 0.554 586 S N 0.575 116.333 115.700 0.097 0.000 2.584 586 S HA 0.001 4.470 4.470 -0.002 0.000 0.270 586 S C 1.519 176.154 174.600 0.059 0.000 1.346 586 S CA -0.602 57.639 58.200 0.068 0.000 1.018 586 S CB 1.401 64.624 63.200 0.039 0.000 0.899 586 S HN 0.191 nan 8.310 nan 0.000 0.542 587 L N 1.850 123.104 121.223 0.052 0.000 2.093 587 L HA 0.061 4.400 4.340 -0.002 0.000 0.208 587 L C 2.107 179.031 176.870 0.090 0.000 1.085 587 L CA 1.542 56.435 54.840 0.089 0.000 0.755 587 L CB -1.188 40.918 42.059 0.078 0.000 0.904 587 L HN 0.844 nan 8.230 nan 0.000 0.435 588 L N 0.024 121.217 121.223 -0.049 0.000 2.012 588 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 588 L C 2.106 178.753 176.870 -0.371 0.000 1.073 588 L CA 2.175 56.861 54.840 -0.257 0.000 0.748 588 L CB -1.028 40.863 42.059 -0.280 0.000 0.891 588 L HN 0.431 nan 8.230 nan 0.000 0.431 589 N N -1.138 117.479 118.700 -0.139 0.000 2.289 589 N HA -0.174 4.565 4.740 -0.002 0.000 0.184 589 N C 1.696 177.257 175.510 0.085 0.000 1.016 589 N CA 1.008 54.071 53.050 0.020 0.000 0.872 589 N CB -0.069 38.477 38.487 0.099 0.000 0.973 589 N HN 0.274 nan 8.380 nan 0.000 0.433 590 I N -0.220 120.400 120.570 0.082 0.000 2.353 590 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 590 I C 1.277 177.428 176.117 0.057 0.000 1.119 590 I CA 1.104 62.473 61.300 0.115 0.000 1.417 590 I CB -0.204 37.857 38.000 0.101 0.000 1.078 590 I HN 0.165 nan 8.210 nan 0.000 0.421 591 Y N -0.936 119.321 120.300 -0.073 0.000 2.200 591 Y HA -0.245 4.304 4.550 -0.002 0.000 0.290 591 Y C 2.321 178.223 175.900 0.005 0.000 1.137 591 Y CA 1.679 59.731 58.100 -0.081 0.000 1.163 591 Y CB -0.551 37.811 38.460 -0.162 0.000 0.988 591 Y HN 0.052 nan 8.280 nan 0.000 0.518 592 F N -0.889 119.140 119.950 0.130 0.000 2.126 592 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 592 F C 2.808 178.600 175.800 -0.014 0.000 1.096 592 F CA 1.458 59.473 58.000 0.025 0.000 1.255 592 F CB -1.491 37.523 39.000 0.024 0.000 0.997 592 F HN -0.013 nan 8.300 nan 0.000 0.479 593 S N 0.029 115.870 115.700 0.235 0.000 2.368 593 S HA -0.137 4.332 4.470 -0.002 0.000 0.225 593 S C 2.177 176.800 174.600 0.039 0.000 1.030 593 S CA 1.061 59.361 58.200 0.168 0.000 0.999 593 S CB -0.402 62.962 63.200 0.272 0.000 0.844 593 S HN 0.329 nan 8.310 nan 0.000 0.459 594 L N 1.049 122.237 121.223 -0.059 0.000 2.072 594 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 594 L C 2.994 179.756 176.870 -0.181 0.000 1.079 594 L CA 1.662 56.349 54.840 -0.255 0.000 0.752 594 L CB -1.027 40.830 42.059 -0.337 0.000 0.906 594 L HN 0.531 nan 8.230 nan 0.000 0.436 595 T N -2.461 112.031 114.554 -0.104 0.000 2.821 595 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 595 T C 1.966 176.506 174.700 -0.267 0.000 1.046 595 T CA 1.074 63.100 62.100 -0.123 0.000 1.139 595 T CB -0.321 68.522 68.868 -0.040 0.000 0.871 595 T HN 0.235 nan 8.240 nan 0.000 0.454 596 R N 0.287 120.602 120.500 -0.309 0.000 2.075 596 R HA 0.049 4.388 4.340 -0.002 0.000 0.232 596 R C 2.455 178.520 176.300 -0.392 0.000 1.126 596 R CA 1.076 56.837 56.100 -0.565 0.000 0.963 596 R CB -0.506 29.564 30.300 -0.383 0.000 0.858 596 R HN 0.395 nan 8.270 nan 0.000 0.435 597 L N 1.232 122.355 121.223 -0.167 0.000 2.046 597 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 597 L C 2.487 179.363 176.870 0.010 0.000 1.077 597 L CA 1.803 56.633 54.840 -0.017 0.000 0.747 597 L CB -0.440 41.581 42.059 -0.062 0.000 0.896 597 L HN 0.122 nan 8.230 nan 0.000 0.432 598 R N -0.584 119.865 120.500 -0.085 0.000 2.092 598 R HA -0.129 4.210 4.340 -0.002 0.000 0.231 598 R C 1.895 178.170 176.300 -0.041 0.000 1.119 598 R CA 1.747 57.824 56.100 -0.038 0.000 0.970 598 R CB -0.290 29.973 30.300 -0.063 0.000 0.864 598 R HN 0.551 nan 8.270 nan 0.000 0.440 599 N N -1.206 117.392 118.700 -0.169 0.000 2.515 599 N HA -0.052 4.687 4.740 -0.002 0.000 0.185 599 N C 0.635 176.150 175.510 0.009 0.000 1.109 599 N CA 0.863 53.832 53.050 -0.136 0.000 0.903 599 N CB 0.360 38.594 38.487 -0.422 0.000 0.969 599 N HN 0.166 nan 8.380 nan 0.000 0.450 600 T N -0.839 113.692 114.554 -0.039 0.000 3.021 600 T HA 0.054 4.403 4.350 -0.002 0.000 0.245 600 T C -0.209 174.400 174.700 -0.152 0.000 1.028 600 T CA 0.669 62.772 62.100 0.004 0.000 1.139 600 T CB 0.065 68.889 68.868 -0.072 0.000 0.884 600 T HN 0.045 nan 8.240 nan 0.000 0.457 601 Y N 1.120 121.453 120.300 0.054 0.000 2.335 601 Y HA 0.337 4.886 4.550 -0.002 0.000 0.339 601 Y C -1.909 174.022 175.900 0.051 0.000 0.987 601 Y CA -2.806 55.329 58.100 0.058 0.000 1.140 601 Y CB 1.282 39.773 38.460 0.051 0.000 1.173 601 Y HN 0.020 nan 8.280 nan 0.000 0.486 602 P HA -0.264 nan 4.420 nan 0.000 0.216 602 P C 1.270 178.645 177.300 0.125 0.000 1.150 602 P CA 2.255 65.423 63.100 0.113 0.000 0.843 602 P CB 0.305 32.058 31.700 0.087 0.000 0.787 603 A N -1.402 121.516 122.820 0.164 0.000 1.978 603 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 603 A C 1.979 179.650 177.584 0.145 0.000 1.170 603 A CA 1.510 53.636 52.037 0.147 0.000 0.636 603 A CB -1.318 17.773 19.000 0.153 0.000 0.810 603 A HN 0.104 nan 8.150 nan 0.000 0.448 604 L N -1.411 119.902 121.223 0.150 0.000 2.253 604 L HA 0.219 4.558 4.340 -0.002 0.000 0.205 604 L C 2.818 179.739 176.870 0.085 0.000 1.078 604 L CA 1.520 56.436 54.840 0.127 0.000 0.805 604 L CB -1.016 41.110 42.059 0.110 0.000 0.963 604 L HN 0.336 nan 8.230 nan 0.000 0.459 605 A N -0.082 122.780 122.820 0.070 0.000 1.929 605 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 605 A C 1.687 179.259 177.584 -0.020 0.000 1.176 605 A CA 1.699 53.745 52.037 0.015 0.000 0.628 605 A CB -0.240 18.775 19.000 0.025 0.000 0.816 605 A HN 0.580 nan 8.150 nan 0.000 0.444 606 E N -1.522 118.688 120.200 0.018 0.000 2.801 606 E HA 0.314 4.663 4.350 -0.002 0.000 0.212 606 E C 0.636 177.261 176.600 0.041 0.000 0.963 606 E CA 0.022 56.426 56.400 0.006 0.000 1.247 606 E CB -0.274 29.431 29.700 0.008 0.000 1.076 606 E HN 0.312 nan 8.360 nan 0.000 0.504 607 G N 0.765 109.607 108.800 0.071 0.000 2.616 607 G HA2 0.293 4.252 3.960 -0.002 0.000 0.268 607 G HA3 0.293 4.252 3.960 -0.002 0.000 0.268 607 G C -0.601 174.360 174.900 0.101 0.000 1.213 607 G CA -0.581 44.574 45.100 0.093 0.000 0.926 607 G HN 0.177 nan 8.290 nan 0.000 0.523 608 N N -0.614 118.153 118.700 0.112 0.000 2.417 608 N HA 0.420 5.159 4.740 -0.002 0.000 0.300 608 N C -0.181 175.424 175.510 0.158 0.000 1.102 608 N CA -0.606 52.514 53.050 0.116 0.000 0.886 608 N CB 2.160 40.705 38.487 0.097 0.000 1.203 608 N HN 0.433 nan 8.380 nan 0.000 0.496 609 M N 1.792 121.473 119.600 0.137 0.000 2.264 609 M HA 0.359 4.838 4.480 -0.002 0.000 0.352 609 M C -0.984 175.407 176.300 0.152 0.000 1.173 609 M CA -0.103 55.287 55.300 0.150 0.000 1.075 609 M CB 0.836 33.418 32.600 -0.030 0.000 1.621 609 M HN 0.716 nan 8.290 nan 0.000 0.457 610 T N 1.621 116.326 114.554 0.251 0.000 2.903 610 T HA 0.479 4.828 4.350 -0.002 0.000 0.299 610 T C -0.804 174.069 174.700 0.288 0.000 1.093 610 T CA -1.205 61.040 62.100 0.241 0.000 1.002 610 T CB 1.450 70.484 68.868 0.276 0.000 1.127 610 T HN 0.838 nan 8.240 nan 0.000 0.488 611 K N 0.983 121.505 120.400 0.204 0.000 2.276 611 K HA 0.235 4.553 4.320 -0.002 0.000 0.259 611 K C -0.198 176.498 176.600 0.160 0.000 1.001 611 K CA -0.510 55.886 56.287 0.182 0.000 0.927 611 K CB 0.159 32.731 32.500 0.119 0.000 0.969 611 K HN 0.782 nan 8.250 nan 0.000 0.490 612 H N 0.334 119.379 119.070 -0.041 0.000 2.562 612 H HA 0.031 4.586 4.556 -0.002 0.000 0.352 612 H C 0.855 176.187 175.328 0.007 0.000 1.125 612 H CA 0.643 56.558 56.048 -0.221 0.000 1.379 612 H CB 1.349 30.996 29.762 -0.191 0.000 1.464 612 H HN 0.816 nan 8.280 nan 0.000 0.563 613 S N 2.102 117.514 115.700 -0.479 0.000 2.402 613 S HA -0.114 4.355 4.470 -0.002 0.000 0.229 613 S C 1.416 175.877 174.600 -0.230 0.000 1.021 613 S CA 1.325 59.373 58.200 -0.253 0.000 0.974 613 S CB -0.153 62.923 63.200 -0.206 0.000 0.800 613 S HN 0.361 nan 8.310 nan 0.000 0.484 614 V N -1.098 118.643 119.914 -0.288 0.000 2.840 614 V HA 0.247 4.366 4.120 -0.002 0.000 0.234 614 V C 0.145 176.091 176.094 -0.247 0.000 1.159 614 V CA 0.050 62.186 62.300 -0.273 0.000 1.194 614 V CB -0.606 30.913 31.823 -0.506 0.000 0.971 614 V HN 0.435 nan 8.190 nan 0.000 0.494 615 Y N 3.984 124.461 120.300 0.294 0.000 2.568 615 Y HA 0.365 4.914 4.550 -0.002 0.000 0.338 615 Y C 0.507 176.449 175.900 0.070 0.000 1.245 615 Y CA -0.665 57.474 58.100 0.066 0.000 1.667 615 Y CB -1.034 37.353 38.460 -0.122 0.000 1.568 615 Y HN 0.600 nan 8.280 nan 0.000 0.471 616 N N -1.177 117.602 118.700 0.131 0.000 3.513 616 N HA 0.137 4.876 4.740 -0.002 0.000 0.351 616 N C 0.820 176.349 175.510 0.031 0.000 1.624 616 N CA -0.713 52.392 53.050 0.092 0.000 0.712 616 N CB 0.137 38.674 38.487 0.084 0.000 2.106 616 N HN 0.130 nan 8.380 nan 0.000 0.649 617 E N -0.085 120.134 120.200 0.032 0.000 2.265 617 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 617 E C 0.986 177.608 176.600 0.036 0.000 0.996 617 E CA 1.714 58.123 56.400 0.015 0.000 0.832 617 E CB -0.452 29.354 29.700 0.177 0.000 0.756 617 E HN 0.597 nan 8.360 nan 0.000 0.491 618 S N 0.442 116.168 115.700 0.044 0.000 2.453 618 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 618 S C 1.583 176.214 174.600 0.051 0.000 1.005 618 S CA 0.483 58.711 58.200 0.046 0.000 0.949 618 S CB 0.029 63.247 63.200 0.031 0.000 0.774 618 S HN 0.091 nan 8.310 nan 0.000 0.510 619 Q N 1.127 120.965 119.800 0.064 0.000 2.217 619 Q HA 0.206 4.545 4.340 -0.002 0.000 0.226 619 Q C 1.530 177.588 176.000 0.097 0.000 0.875 619 Q CA 0.018 55.903 55.803 0.136 0.000 0.974 619 Q CB 0.091 28.978 28.738 0.248 0.000 1.079 619 Q HN 0.817 nan 8.270 nan 0.000 0.463 620 E N 1.394 121.597 120.200 0.006 0.000 2.209 620 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 620 E C 1.365 177.960 176.600 -0.009 0.000 0.993 620 E CA 1.110 57.468 56.400 -0.071 0.000 0.819 620 E CB 0.277 29.932 29.700 -0.075 0.000 0.745 620 E HN 0.263 nan 8.360 nan 0.000 0.477 621 K N 0.061 120.469 120.400 0.014 0.000 2.021 621 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 621 K C 1.482 178.041 176.600 -0.068 0.000 1.047 621 K CA 1.457 57.741 56.287 -0.006 0.000 0.943 621 K CB 0.110 32.613 32.500 0.004 0.000 0.725 621 K HN 0.028 nan 8.250 nan 0.000 0.439 622 D N -0.842 119.488 120.400 -0.116 0.000 2.333 622 D HA -0.046 4.593 4.640 -0.002 0.000 0.208 622 D C -0.002 175.889 176.300 -0.682 0.000 0.984 622 D CA 0.791 54.565 54.000 -0.377 0.000 0.873 622 D CB 0.380 40.914 40.800 -0.443 0.000 0.935 622 D HN 0.246 nan 8.370 nan 0.000 0.521 623 Y N 0.341 120.665 120.300 0.041 0.000 2.577 623 Y HA 0.230 4.779 4.550 -0.002 0.000 0.307 623 Y C 1.437 177.325 175.900 -0.018 0.000 0.940 623 Y CA -0.770 57.352 58.100 0.036 0.000 1.132 623 Y CB 0.430 38.983 38.460 0.155 0.000 1.184 623 Y HN -0.291 nan 8.280 nan 0.000 0.611 624 K N 1.152 121.564 120.400 0.020 0.000 2.113 624 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 624 K C -1.115 175.472 176.600 -0.021 0.000 1.047 624 K CA 1.729 58.004 56.287 -0.021 0.000 0.928 624 K CB -0.421 32.075 32.500 -0.008 0.000 0.716 624 K HN 0.292 nan 8.250 nan 0.000 0.446 625 P HA -0.016 nan 4.420 nan 0.000 0.236 625 P C -0.304 176.959 177.300 -0.062 0.000 1.177 625 P CA 0.521 63.625 63.100 0.007 0.000 0.773 625 P CB 0.127 31.836 31.700 0.015 0.000 0.878 626 I N 0.639 121.169 120.570 -0.067 0.000 2.396 626 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 626 I C 0.587 176.595 176.117 -0.182 0.000 1.056 626 I CA -1.108 60.113 61.300 -0.132 0.000 1.365 626 I CB 0.042 37.942 38.000 -0.165 0.000 1.407 626 I HN -0.100 nan 8.210 nan 0.000 0.509 627 A N 6.278 128.955 122.820 -0.238 0.000 2.293 627 A HA 0.825 5.144 4.320 -0.002 0.000 0.312 627 A C -0.108 177.469 177.584 -0.012 0.000 1.309 627 A CA -0.413 51.556 52.037 -0.114 0.000 0.839 627 A CB 0.766 19.546 19.000 -0.366 0.000 1.155 627 A HN 0.836 nan 8.150 nan 0.000 0.501 628 A N 2.059 124.912 122.820 0.054 0.000 2.454 628 A HA 0.979 5.298 4.320 -0.002 0.000 0.302 628 A C -1.007 176.675 177.584 0.162 0.000 1.079 628 A CA -0.505 51.437 52.037 -0.158 0.000 0.731 628 A CB 0.967 19.764 19.000 -0.338 0.000 1.299 628 A HN 1.999 nan 8.150 nan 0.000 0.413 629 W N -0.799 120.453 121.300 -0.080 0.000 3.064 629 W HA 0.654 5.313 4.660 -0.002 0.000 0.328 629 W C -2.338 174.120 176.519 -0.101 0.000 1.210 629 W CA -1.177 56.122 57.345 -0.077 0.000 1.178 629 W CB 0.211 29.718 29.460 0.078 0.000 1.416 629 W HN 0.624 nan 8.180 nan 0.000 0.568 630 Y N 2.278 122.859 120.300 0.469 0.000 2.419 630 Y HA 0.713 5.262 4.550 -0.002 0.000 0.328 630 Y C 0.526 176.656 175.900 0.383 0.000 1.162 630 Y CA -1.302 56.988 58.100 0.317 0.000 1.174 630 Y CB 1.598 40.188 38.460 0.217 0.000 1.228 630 Y HN 0.012 nan 8.280 nan 0.000 0.473 631 M N 2.686 122.555 119.600 0.449 0.000 2.142 631 M HA 0.368 4.847 4.480 -0.002 0.000 0.299 631 M C -1.180 175.259 176.300 0.232 0.000 0.960 631 M CA -0.541 54.962 55.300 0.338 0.000 0.920 631 M CB 1.407 34.194 32.600 0.312 0.000 1.541 631 M HN 0.634 nan 8.290 nan 0.000 0.429 632 T N 2.963 117.628 114.554 0.185 0.000 2.893 632 T HA 0.647 4.996 4.350 -0.002 0.000 0.293 632 T C -0.588 174.173 174.700 0.102 0.000 1.027 632 T CA -0.851 61.325 62.100 0.126 0.000 0.988 632 T CB 2.724 71.647 68.868 0.092 0.000 1.043 632 T HN 0.414 nan 8.240 nan 0.000 0.461 633 K N 2.642 123.095 120.400 0.088 0.000 2.535 633 K HA 0.362 4.680 4.320 -0.002 0.000 0.250 633 K C -0.554 176.082 176.600 0.061 0.000 0.948 633 K CA -0.347 55.984 56.287 0.073 0.000 0.796 633 K CB 1.529 34.077 32.500 0.080 0.000 1.216 633 K HN 0.735 nan 8.250 nan 0.000 0.432 634 D N 2.215 122.643 120.400 0.046 0.000 3.927 634 D HA -0.325 4.314 4.640 -0.002 0.000 0.142 634 D C 0.403 176.724 176.300 0.034 0.000 0.830 634 D CA 1.803 55.826 54.000 0.037 0.000 1.091 634 D CB -0.513 40.310 40.800 0.038 0.000 0.495 634 D HN 0.722 nan 8.370 nan 0.000 0.489 635 N N 1.316 120.038 118.700 0.036 0.000 2.187 635 N HA 0.069 4.808 4.740 -0.002 0.000 0.212 635 N C -0.812 174.721 175.510 0.039 0.000 1.152 635 N CA 0.237 53.304 53.050 0.029 0.000 0.872 635 N CB 0.489 38.989 38.487 0.022 0.000 1.025 635 N HN 0.325 nan 8.380 nan 0.000 0.514 636 E N 1.166 121.402 120.200 0.059 0.000 2.105 636 E HA 0.076 4.425 4.350 -0.002 0.000 0.285 636 E C -0.784 175.863 176.600 0.079 0.000 1.055 636 E CA -0.304 56.145 56.400 0.082 0.000 0.843 636 E CB 0.385 30.156 29.700 0.118 0.000 1.067 636 E HN 0.011 nan 8.360 nan 0.000 0.398 637 K N 6.131 126.568 120.400 0.062 0.000 2.358 637 K HA 0.345 4.663 4.320 -0.002 0.000 0.260 637 K C -1.044 175.611 176.600 0.092 0.000 0.956 637 K CA -0.599 55.726 56.287 0.063 0.000 0.834 637 K CB 0.734 33.230 32.500 -0.007 0.000 1.102 637 K HN 0.547 nan 8.250 nan 0.000 0.431 638 L N 4.003 125.309 121.223 0.138 0.000 2.322 638 L HA 0.552 4.891 4.340 -0.002 0.000 0.269 638 L C -0.732 176.280 176.870 0.238 0.000 1.012 638 L CA -1.458 53.463 54.840 0.134 0.000 0.815 638 L CB 1.426 43.521 42.059 0.060 0.000 1.295 638 L HN 0.492 nan 8.230 nan 0.000 0.438 639 L N 2.166 123.513 121.223 0.208 0.000 2.333 639 L HA 0.604 4.943 4.340 -0.002 0.000 0.280 639 L C -0.838 176.015 176.870 -0.029 0.000 1.004 639 L CA -0.260 54.701 54.840 0.202 0.000 0.820 639 L CB 1.772 44.016 42.059 0.308 0.000 1.247 639 L HN 0.243 nan 8.230 nan 0.000 0.416 640 V N 6.384 126.121 119.914 -0.295 0.000 2.448 640 V HA 0.597 4.716 4.120 -0.002 0.000 0.295 640 V C -0.361 175.264 176.094 -0.781 0.000 1.025 640 V CA -0.518 61.410 62.300 -0.619 0.000 0.859 640 V CB 1.639 32.897 31.823 -0.942 0.000 0.988 640 V HN 0.533 nan 8.190 nan 0.000 0.431 641 I N 4.365 124.499 120.570 -0.726 0.000 2.533 641 I HA 0.590 4.759 4.170 -0.002 0.000 0.290 641 I C -0.623 175.095 176.117 -0.665 0.000 1.056 641 I CA -0.482 60.458 61.300 -0.601 0.000 1.057 641 I CB 2.041 39.831 38.000 -0.351 0.000 1.240 641 I HN 0.596 nan 8.210 nan 0.000 0.423 642 H N 3.736 122.685 119.070 -0.203 0.000 2.821 642 H HA 0.379 4.934 4.556 -0.001 0.000 0.373 642 H C -0.878 174.470 175.328 0.034 0.000 1.165 642 H CA -0.652 55.394 56.048 -0.004 0.000 1.154 642 H CB 2.949 32.842 29.762 0.218 0.000 1.765 642 H HN 0.419 nan 8.280 nan 0.000 0.549 643 N N 2.272 121.119 118.700 0.245 0.000 2.511 643 N HA 0.066 4.805 4.740 -0.002 0.000 0.249 643 N C -0.188 175.532 175.510 0.349 0.000 0.971 643 N CA -0.366 52.776 53.050 0.154 0.000 0.938 643 N CB 0.163 38.649 38.487 -0.003 0.000 1.131 643 N HN 0.312 nan 8.380 nan 0.000 0.505 644 F N 0.878 120.853 119.950 0.042 0.000 2.802 644 F HA 0.282 4.808 4.527 -0.002 0.000 0.300 644 F C 1.712 177.570 175.800 0.096 0.000 1.168 644 F CA -0.304 57.753 58.000 0.094 0.000 1.433 644 F CB -0.420 38.616 39.000 0.059 0.000 1.115 644 F HN 0.342 nan 8.300 nan 0.000 0.582 645 G N -1.479 107.362 108.800 0.069 0.000 2.597 645 G HA2 0.466 4.424 3.960 -0.002 0.000 0.317 645 G HA3 0.466 4.424 3.960 -0.002 0.000 0.317 645 G C 0.836 175.248 174.900 -0.814 0.000 1.230 645 G CA -0.283 44.717 45.100 -0.167 0.000 0.996 645 G HN 0.084 nan 8.290 nan 0.000 0.490 646 G N -1.007 107.336 108.800 -0.762 0.000 3.141 646 G HA2 0.351 4.310 3.960 -0.002 0.000 0.218 646 G HA3 0.351 4.310 3.960 -0.002 0.000 0.218 646 G C 0.329 174.984 174.900 -0.410 0.000 1.170 646 G CA 0.254 44.814 45.100 -0.900 0.000 0.769 646 G HN 0.587 nan 8.290 nan 0.000 0.546 647 T N 1.188 115.561 114.554 -0.302 0.000 2.792 647 T HA 0.619 4.968 4.350 -0.002 0.000 0.280 647 T C 0.413 175.008 174.700 -0.176 0.000 0.990 647 T CA -0.288 61.698 62.100 -0.190 0.000 0.960 647 T CB 1.813 70.603 68.868 -0.130 0.000 0.939 647 T HN 0.314 nan 8.240 nan 0.000 0.439 648 A N 4.475 127.197 122.820 -0.163 0.000 2.520 648 A HA 0.586 4.904 4.320 -0.002 0.000 0.235 648 A C 0.032 177.537 177.584 -0.132 0.000 1.065 648 A CA 0.157 52.096 52.037 -0.162 0.000 0.764 648 A CB -0.011 18.877 19.000 -0.186 0.000 1.002 648 A HN 0.844 nan 8.150 nan 0.000 0.502 649 M N 0.921 120.447 119.600 -0.124 0.000 2.433 649 M HA 0.245 4.724 4.480 -0.002 0.000 0.290 649 M C -0.875 175.383 176.300 -0.070 0.000 1.173 649 M CA -0.183 55.080 55.300 -0.061 0.000 0.905 649 M CB 2.504 35.102 32.600 -0.003 0.000 1.692 649 M HN 0.820 nan 8.290 nan 0.000 0.462 650 Q N 3.225 123.030 119.800 0.008 0.000 2.274 650 Q HA 0.604 4.943 4.340 -0.002 0.000 0.256 650 Q C -1.381 174.674 176.000 0.091 0.000 0.927 650 Q CA -0.162 55.670 55.803 0.049 0.000 0.939 650 Q CB 1.409 30.240 28.738 0.155 0.000 1.201 650 Q HN 0.535 nan 8.270 nan 0.000 0.426 651 L N 5.390 126.625 121.223 0.020 0.000 2.342 651 L HA 0.464 4.803 4.340 -0.002 0.000 0.276 651 L C -2.288 174.636 176.870 0.090 0.000 0.997 651 L CA -2.292 52.518 54.840 -0.051 0.000 0.838 651 L CB 1.459 43.306 42.059 -0.355 0.000 1.224 651 L HN 0.375 nan 8.230 nan 0.000 0.416 652 P HA 0.230 nan 4.420 nan 0.000 0.276 652 P C -0.984 176.451 177.300 0.225 0.000 1.243 652 P CA -0.034 63.163 63.100 0.162 0.000 0.768 652 P CB 1.297 33.073 31.700 0.127 0.000 0.856 653 L N 3.319 124.685 121.223 0.240 0.000 2.362 653 L HA 0.377 4.716 4.340 -0.002 0.000 0.275 653 L C 1.606 178.563 176.870 0.145 0.000 0.998 653 L CA -0.380 54.597 54.840 0.230 0.000 0.820 653 L CB 2.180 44.362 42.059 0.204 0.000 1.270 653 L HN 0.348 nan 8.230 nan 0.000 0.415 654 T N -3.602 111.012 114.554 0.100 0.000 3.040 654 T HA 0.117 4.466 4.350 -0.002 0.000 0.250 654 T C 0.460 175.163 174.700 0.005 0.000 1.058 654 T CA -0.397 61.729 62.100 0.043 0.000 0.988 654 T CB -0.026 68.857 68.868 0.025 0.000 0.993 654 T HN 0.408 nan 8.240 nan 0.000 0.519 655 D N 2.324 122.733 120.400 0.015 0.000 2.400 655 D HA 0.067 4.706 4.640 -0.002 0.000 0.238 655 D C 0.009 176.245 176.300 -0.107 0.000 1.157 655 D CA 0.210 54.205 54.000 -0.009 0.000 0.889 655 D CB 0.826 41.667 40.800 0.068 0.000 1.199 655 D HN 0.347 nan 8.370 nan 0.000 0.436 656 K N 1.920 122.266 120.400 -0.089 0.000 2.111 656 K HA 0.146 4.465 4.320 -0.002 0.000 0.249 656 K C -0.064 176.444 176.600 -0.153 0.000 1.157 656 K CA -0.439 55.782 56.287 -0.110 0.000 1.048 656 K CB 0.169 32.629 32.500 -0.068 0.000 1.498 656 K HN 0.192 nan 8.250 nan 0.000 0.344 657 I N 2.318 122.715 120.570 -0.287 0.000 2.618 657 I HA -0.080 4.089 4.170 -0.002 0.000 0.284 657 I C 1.449 177.452 176.117 -0.190 0.000 1.146 657 I CA 0.876 61.959 61.300 -0.363 0.000 1.425 657 I CB 0.689 38.223 38.000 -0.777 0.000 1.383 657 I HN 0.667 nan 8.210 nan 0.000 0.562 658 E N 5.093 125.242 120.200 -0.084 0.000 2.367 658 E HA 0.145 4.494 4.350 -0.002 0.000 0.204 658 E C 0.254 176.869 176.600 0.025 0.000 0.840 658 E CA 0.139 56.525 56.400 -0.022 0.000 1.051 658 E CB 1.063 30.765 29.700 0.003 0.000 1.051 658 E HN 0.603 nan 8.360 nan 0.000 0.509 659 K N 0.180 120.622 120.400 0.068 0.000 2.568 659 K HA 0.330 4.648 4.320 -0.002 0.000 0.273 659 K C -1.821 174.881 176.600 0.169 0.000 0.951 659 K CA -0.655 55.694 56.287 0.103 0.000 0.854 659 K CB 2.441 34.992 32.500 0.085 0.000 1.424 659 K HN -0.097 nan 8.250 nan 0.000 0.427 660 V N 4.925 124.925 119.914 0.144 0.000 2.370 660 V HA 0.186 4.305 4.120 -0.002 0.000 0.279 660 V C 0.416 176.514 176.094 0.007 0.000 1.029 660 V CA -0.456 61.891 62.300 0.079 0.000 0.870 660 V CB 1.221 33.084 31.823 0.066 0.000 0.984 660 V HN 0.695 nan 8.190 nan 0.000 0.451 661 L N 4.910 126.100 121.223 -0.055 0.000 2.357 661 L HA 0.433 4.771 4.340 -0.002 0.000 0.211 661 L C 0.079 176.993 176.870 0.073 0.000 1.075 661 L CA 1.137 55.958 54.840 -0.031 0.000 0.830 661 L CB -0.211 41.724 42.059 -0.208 0.000 0.996 661 L HN 0.611 nan 8.230 nan 0.000 0.467 662 F N -0.060 119.785 119.950 -0.176 0.000 2.665 662 F HA 0.572 5.098 4.527 -0.002 0.000 0.308 662 F C -1.286 174.401 175.800 -0.188 0.000 1.112 662 F CA -1.362 56.551 58.000 -0.143 0.000 0.972 662 F CB 1.475 40.397 39.000 -0.129 0.000 1.295 662 F HN -0.307 nan 8.300 nan 0.000 0.440 663 V N 2.158 121.417 119.914 -1.092 0.000 3.012 663 V HA 0.751 4.870 4.120 -0.002 0.000 0.307 663 V C -1.985 173.524 176.094 -0.975 0.000 1.166 663 V CA -0.617 61.200 62.300 -0.806 0.000 0.974 663 V CB 1.657 33.239 31.823 -0.401 0.000 1.040 663 V HN 0.989 nan 8.190 nan 0.000 0.428 664 N N 1.663 120.048 118.700 -0.525 0.000 2.369 664 N HA 0.772 5.511 4.740 -0.002 0.000 0.287 664 N C -0.207 175.235 175.510 -0.113 0.000 1.067 664 N CA 1.132 54.018 53.050 -0.274 0.000 0.888 664 N CB 2.168 40.612 38.487 -0.072 0.000 1.616 664 N HN 2.105 nan 8.380 nan 0.000 0.482 665 G N 1.703 110.461 108.800 -0.070 0.000 2.698 665 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.225 665 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.225 665 G C -1.156 173.703 174.900 -0.069 0.000 1.345 665 G CA -0.717 44.360 45.100 -0.039 0.000 0.871 665 G HN 0.681 nan 8.290 nan 0.000 0.540 666 E N 1.096 121.254 120.200 -0.070 0.000 2.217 666 E HA 0.449 4.798 4.350 -0.002 0.000 0.279 666 E C 0.353 176.886 176.600 -0.112 0.000 1.068 666 E CA 0.663 57.009 56.400 -0.090 0.000 0.882 666 E CB 0.531 30.170 29.700 -0.101 0.000 1.039 666 E HN 0.749 nan 8.360 nan 0.000 0.418 667 T N 1.270 115.762 114.554 -0.103 0.000 2.879 667 T HA 0.460 4.809 4.350 -0.002 0.000 0.290 667 T C -0.375 174.288 174.700 -0.061 0.000 0.993 667 T CA -1.006 61.036 62.100 -0.097 0.000 0.975 667 T CB 1.525 70.334 68.868 -0.098 0.000 0.981 667 T HN 0.321 nan 8.240 nan 0.000 0.439 668 Q N 1.478 121.237 119.800 -0.069 0.000 2.495 668 Q HA 0.563 4.902 4.340 -0.002 0.000 0.287 668 Q C -1.205 174.873 176.000 0.130 0.000 1.078 668 Q CA -1.153 54.660 55.803 0.017 0.000 0.793 668 Q CB 3.076 31.786 28.738 -0.046 0.000 1.459 668 Q HN 0.886 nan 8.270 nan 0.000 0.422 669 Q N 0.770 120.725 119.800 0.259 0.000 2.484 669 Q HA 0.616 4.955 4.340 -0.002 0.000 0.285 669 Q C -1.387 174.706 176.000 0.154 0.000 1.097 669 Q CA -0.971 54.935 55.803 0.171 0.000 0.802 669 Q CB 2.415 31.142 28.738 -0.019 0.000 1.444 669 Q HN 0.506 nan 8.270 nan 0.000 0.429 670 N N 0.203 118.785 118.700 -0.197 0.000 2.264 670 N HA 0.300 5.039 4.740 -0.002 0.000 0.288 670 N C -1.315 173.983 175.510 -0.354 0.000 1.094 670 N CA -0.223 52.562 53.050 -0.442 0.000 0.817 670 N CB 2.540 40.387 38.487 -1.067 0.000 1.604 670 N HN 0.818 nan 8.380 nan 0.000 0.473 671 T N -1.413 112.999 114.554 -0.237 0.000 3.487 671 T HA 0.274 4.622 4.350 -0.002 0.000 0.287 671 T C -0.591 174.045 174.700 -0.106 0.000 1.004 671 T CA -0.620 61.404 62.100 -0.125 0.000 0.977 671 T CB -0.137 68.716 68.868 -0.026 0.000 1.180 671 T HN 0.248 nan 8.240 nan 0.000 0.490 672 D N 1.816 122.123 120.400 -0.155 0.000 2.357 672 D HA 0.285 4.924 4.640 -0.002 0.000 0.242 672 D C 0.686 176.940 176.300 -0.076 0.000 1.153 672 D CA 0.248 54.176 54.000 -0.120 0.000 0.918 672 D CB 0.807 41.515 40.800 -0.154 0.000 1.181 672 D HN 0.257 nan 8.370 nan 0.000 0.435 673 S N 0.720 116.387 115.700 -0.056 0.000 3.521 673 S HA -0.292 4.177 4.470 -0.002 0.000 0.362 673 S C 0.215 174.803 174.600 -0.021 0.000 1.044 673 S CA 1.113 59.292 58.200 -0.035 0.000 1.091 673 S CB -1.382 61.798 63.200 -0.033 0.000 0.908 673 S HN 0.825 nan 8.310 nan 0.000 0.473 674 D N -0.228 120.161 120.400 -0.018 0.000 2.686 674 D HA -0.166 4.473 4.640 -0.002 0.000 0.235 674 D C -0.333 175.974 176.300 0.011 0.000 1.160 674 D CA 1.333 55.332 54.000 -0.001 0.000 0.645 674 D CB -0.992 39.807 40.800 -0.001 0.000 1.039 674 D HN 0.601 nan 8.370 nan 0.000 0.423 675 S N 0.402 116.107 115.700 0.008 0.000 2.541 675 S HA 0.547 5.016 4.470 -0.002 0.000 0.280 675 S C -1.532 173.096 174.600 0.047 0.000 1.112 675 S CA -0.839 57.379 58.200 0.029 0.000 0.925 675 S CB 0.864 64.065 63.200 0.003 0.000 1.067 675 S HN 0.288 nan 8.310 nan 0.000 0.479 676 Y N 2.809 123.093 120.300 -0.026 0.000 2.328 676 Y HA 0.600 5.149 4.550 -0.002 0.000 0.337 676 Y C -0.244 175.662 175.900 0.011 0.000 1.008 676 Y CA 0.057 58.143 58.100 -0.024 0.000 1.129 676 Y CB 1.523 39.950 38.460 -0.054 0.000 1.185 676 Y HN 0.598 nan 8.280 nan 0.000 0.476 677 T N 7.641 121.923 114.554 -0.454 0.000 2.921 677 T HA 0.366 4.715 4.350 -0.002 0.000 0.297 677 T C -1.699 172.897 174.700 -0.173 0.000 1.013 677 T CA -0.578 61.434 62.100 -0.147 0.000 0.990 677 T CB 1.172 70.046 68.868 0.010 0.000 1.023 677 T HN 0.574 nan 8.240 nan 0.000 0.447 678 L N 3.068 124.299 121.223 0.013 0.000 2.307 678 L HA 0.648 4.986 4.340 -0.002 0.000 0.284 678 L C -0.168 176.702 176.870 0.000 0.000 1.023 678 L CA -0.420 54.460 54.840 0.066 0.000 0.810 678 L CB 1.051 43.231 42.059 0.202 0.000 1.231 678 L HN 0.516 nan 8.230 nan 0.000 0.423 679 K N 5.183 125.503 120.400 -0.133 0.000 2.299 679 K HA 0.385 4.703 4.320 -0.002 0.000 0.268 679 K C -1.346 175.113 176.600 -0.234 0.000 1.075 679 K CA -0.658 55.412 56.287 -0.362 0.000 0.936 679 K CB 0.646 32.593 32.500 -0.921 0.000 1.228 679 K HN 0.642 nan 8.250 nan 0.000 0.454 680 L N 4.613 125.731 121.223 -0.174 0.000 2.255 680 L HA 0.412 4.751 4.340 -0.002 0.000 0.289 680 L C 0.387 177.165 176.870 -0.153 0.000 1.046 680 L CA 0.186 54.940 54.840 -0.143 0.000 0.816 680 L CB 0.970 42.951 42.059 -0.130 0.000 1.197 680 L HN 0.714 nan 8.230 nan 0.000 0.427 681 G N 3.157 111.868 108.800 -0.148 0.000 2.683 681 G HA2 0.349 4.308 3.960 -0.002 0.000 0.260 681 G HA3 0.349 4.308 3.960 -0.002 0.000 0.260 681 G C 0.154 174.964 174.900 -0.151 0.000 1.238 681 G CA -0.249 44.763 45.100 -0.148 0.000 0.934 681 G HN 0.933 nan 8.290 nan 0.000 0.534 682 G N -1.869 106.813 108.800 -0.196 0.000 2.305 682 G HA2 0.315 4.274 3.960 -0.002 0.000 0.243 682 G HA3 0.315 4.274 3.960 -0.002 0.000 0.243 682 G C -0.033 174.715 174.900 -0.253 0.000 1.288 682 G CA 0.185 45.061 45.100 -0.373 0.000 0.901 682 G HN 0.836 nan 8.290 nan 0.000 0.516 683 Y N -1.635 118.670 120.300 0.009 0.000 4.079 683 Y HA -0.281 4.268 4.550 -0.002 0.000 0.223 683 Y C 1.557 177.475 175.900 0.030 0.000 1.155 683 Y CA 0.239 58.349 58.100 0.017 0.000 1.805 683 Y CB -1.846 36.605 38.460 -0.015 0.000 1.571 683 Y HN 0.914 nan 8.280 nan 0.000 0.654 684 A N 0.043 122.918 122.820 0.091 0.000 2.279 684 A HA 0.830 5.149 4.320 -0.002 0.000 0.303 684 A C 0.274 177.902 177.584 0.074 0.000 1.108 684 A CA 0.089 52.156 52.037 0.050 0.000 0.830 684 A CB 1.090 20.068 19.000 -0.037 0.000 1.106 684 A HN 0.209 nan 8.150 nan 0.000 0.493 685 S N -1.249 114.476 115.700 0.042 0.000 2.588 685 S HA 0.749 5.217 4.470 -0.002 0.000 0.275 685 S C -0.798 173.724 174.600 -0.130 0.000 1.130 685 S CA -0.129 58.068 58.200 -0.004 0.000 0.855 685 S CB 1.801 65.162 63.200 0.269 0.000 1.116 685 S HN 1.829 nan 8.310 nan 0.000 0.472 686 V N -1.311 118.438 119.914 -0.276 0.000 3.120 686 V HA 0.899 5.018 4.120 -0.002 0.000 0.303 686 V C -1.588 174.234 176.094 -0.454 0.000 1.238 686 V CA -0.766 61.306 62.300 -0.380 0.000 1.008 686 V CB 1.569 33.018 31.823 -0.623 0.000 1.064 686 V HN 0.612 nan 8.190 nan 0.000 0.434 687 V N 3.630 123.296 119.914 -0.414 0.000 2.443 687 V HA 0.621 4.740 4.120 -0.002 0.000 0.293 687 V C -0.768 175.094 176.094 -0.386 0.000 1.021 687 V CA -0.177 61.925 62.300 -0.331 0.000 0.848 687 V CB 1.367 33.094 31.823 -0.159 0.000 0.998 687 V HN 0.801 nan 8.190 nan 0.000 0.424 688 F N 2.833 122.727 119.950 -0.092 0.000 2.470 688 F HA 0.679 5.204 4.527 -0.002 0.000 0.329 688 F C 0.282 176.033 175.800 -0.081 0.000 1.072 688 F CA -0.861 57.090 58.000 -0.080 0.000 0.989 688 F CB 1.732 40.685 39.000 -0.079 0.000 1.193 688 F HN 0.296 nan 8.300 nan 0.000 0.481 689 K N 2.474 122.958 120.400 0.141 0.000 2.183 689 K HA 0.537 4.856 4.320 -0.002 0.000 0.274 689 K C -1.404 175.237 176.600 0.069 0.000 1.009 689 K CA -0.153 56.167 56.287 0.055 0.000 0.888 689 K CB 0.623 33.142 32.500 0.032 0.000 1.078 689 K HN 0.606 nan 8.250 nan 0.000 0.459 690 L N 2.877 124.133 121.223 0.054 0.000 2.360 690 L HA 0.508 4.847 4.340 -0.002 0.000 0.271 690 L C 0.850 177.722 176.870 0.002 0.000 1.057 690 L CA -1.221 53.630 54.840 0.018 0.000 0.803 690 L CB 1.677 43.749 42.059 0.022 0.000 1.207 690 L HN 0.847 nan 8.230 nan 0.000 0.445 691 G N 1.523 110.310 108.800 -0.022 0.000 2.398 691 G HA2 0.069 4.028 3.960 -0.002 0.000 0.246 691 G HA3 0.069 4.028 3.960 -0.002 0.000 0.246 691 G C 0.014 174.904 174.900 -0.016 0.000 1.289 691 G CA -0.492 44.598 45.100 -0.017 0.000 0.869 691 G HN 0.675 nan 8.290 nan 0.000 0.543 692 N N 0.000 118.697 118.700 -0.005 0.000 1.763 692 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 692 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 692 N CB 0.000 38.490 38.487 0.005 0.000 1.341 692 N HN 0.000 nan 8.380 nan 0.000 0.667