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 3ets_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFKPAPPAG QLGAVIVDPY GNAPLTALVD LDSHVISDVK VTVHGKGEKG DATA SEQUENCE VEISYPVGQE SLKTYDGVPI FGLYQKFANK VTVEWKENGK VMKDDYVVHT DATA SEQUENCE SAIVNNYMDN RSISDLQQTK VIKVAPGFED RLYLVNTHTF TAQGSDLHWH DATA SEQUENCE GEKDKNAGIL DAGPATGALP FDIAPFTFIV DTEGEYRWWL DQDTFYDGRD DATA SEQUENCE RDINKRGYLM GIRETPRGTF TAVQGQHWYE FDMMGQVLED HKLPRGFADA DATA SEQUENCE THESIETPNG TVLLRVGKSN YRRDDGVHVT TIRDHILEVD KSGRVVDVWD DATA SEQUENCE LTKILDPKRD ALLGALDAGX XXXXXXXAHA GQQAKLEPDT PFGDALGVGP DATA SEQUENCE GRNWAHVNSI AYDAKDDSII LSSRHQGVVK IGRDKQVKWI LAPSKGWEKP DATA SEQUENCE LASKLLKPVD ANGKPITcNE NGLcENSDFD FTYTQXTAWI SSKGTLTIFD DATA SEQUENCE NGDGRHLEQP ALPTMKYSRF VEYKIDEKKG TVQQVWEYGK ERGYDFYSPI DATA SEQUENCE TSIIEYQADR NTMFGFGGSI HLFDVGQPTV GKLNEIDYKT KEVKVEIDVL DATA SEQUENCE SDKPNQTHYR ALLVRPQQMF K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.535 177.584 -0.081 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 G N -0.928 107.812 108.800 -0.100 0.000 2.446 2 G HA2 0.523 4.499 3.960 0.027 0.000 0.200 2 G HA3 0.523 4.499 3.960 0.027 0.000 0.200 2 G C -0.706 173.978 174.900 -0.360 0.000 1.707 2 G CA 0.022 44.980 45.100 -0.237 0.000 0.697 2 G HN 0.504 nan 8.290 nan 0.000 0.675 3 F N 2.587 122.531 119.950 -0.009 0.000 2.411 3 F HA 0.509 5.052 4.527 0.027 0.000 0.352 3 F C 0.507 176.301 175.800 -0.011 0.000 1.123 3 F CA -1.007 56.986 58.000 -0.011 0.000 1.044 3 F CB 1.796 40.789 39.000 -0.013 0.000 1.135 3 F HN -0.074 nan 8.300 nan 0.000 0.461 4 K N 3.658 124.169 120.400 0.184 0.000 2.202 4 K HA 0.387 4.723 4.320 0.027 0.000 0.264 4 K C -2.117 174.530 176.600 0.078 0.000 1.010 4 K CA -1.510 54.835 56.287 0.096 0.000 0.940 4 K CB 0.173 32.712 32.500 0.066 0.000 0.983 4 K HN 0.318 nan 8.250 nan 0.000 0.475 5 P HA 0.059 nan 4.420 nan 0.000 0.272 5 P C -0.976 176.330 177.300 0.011 0.000 1.240 5 P CA -0.485 62.627 63.100 0.020 0.000 0.791 5 P CB 0.367 32.073 31.700 0.011 0.000 0.978 6 A N 2.870 125.687 122.820 -0.006 0.000 2.584 6 A HA 0.246 4.583 4.320 0.027 0.000 0.239 6 A C -1.657 175.926 177.584 -0.002 0.000 1.043 6 A CA -0.482 51.548 52.037 -0.011 0.000 0.756 6 A CB -1.392 17.591 19.000 -0.029 0.000 0.963 6 A HN 0.461 nan 8.150 nan 0.000 0.511 7 P HA 0.381 nan 4.420 nan 0.000 0.276 7 P C -2.784 174.526 177.300 0.017 0.000 1.252 7 P CA -1.699 61.411 63.100 0.017 0.000 0.802 7 P CB -0.389 31.326 31.700 0.024 0.000 1.035 8 P HA 0.035 nan 4.420 nan 0.000 0.265 8 P C 0.448 177.783 177.300 0.058 0.000 1.193 8 P CA 0.250 63.375 63.100 0.041 0.000 0.765 8 P CB 0.203 31.944 31.700 0.068 0.000 0.823 9 A N 3.207 126.067 122.820 0.067 0.000 1.878 9 A HA 0.246 4.583 4.320 0.027 0.000 0.213 9 A C 1.498 179.228 177.584 0.243 0.000 1.192 9 A CA 1.975 54.094 52.037 0.138 0.000 0.619 9 A CB -0.952 18.092 19.000 0.073 0.000 0.837 9 A HN 0.597 nan 8.150 nan 0.000 0.446 10 G N -1.879 107.110 108.800 0.314 0.000 2.844 10 G HA2 0.330 4.306 3.960 0.027 0.000 0.204 10 G HA3 0.330 4.306 3.960 0.027 0.000 0.204 10 G C 0.664 175.656 174.900 0.153 0.000 1.815 10 G CA 0.451 45.683 45.100 0.220 0.000 0.739 10 G HN 0.264 nan 8.290 nan 0.000 0.807 11 Q N -0.243 119.661 119.800 0.173 0.000 2.319 11 Q HA 0.393 4.749 4.340 0.027 0.000 0.209 11 Q C 1.113 177.054 176.000 -0.098 0.000 0.884 11 Q CA -0.013 55.861 55.803 0.118 0.000 0.938 11 Q CB 0.653 29.537 28.738 0.242 0.000 1.098 11 Q HN 0.309 nan 8.270 nan 0.000 0.517 12 L N -1.381 119.779 121.223 -0.106 0.000 2.694 12 L HA 0.504 4.860 4.340 0.027 0.000 0.198 12 L C 1.034 177.885 176.870 -0.033 0.000 1.903 12 L CA -0.587 54.096 54.840 -0.262 0.000 2.945 12 L CB -0.306 41.533 42.059 -0.367 0.000 2.882 12 L HN 0.012 nan 8.230 nan 0.000 0.702 13 G N -1.014 107.764 108.800 -0.037 0.000 2.702 13 G HA2 0.589 4.565 3.960 0.027 0.000 0.254 13 G HA3 0.589 4.565 3.960 0.027 0.000 0.254 13 G C -0.696 174.171 174.900 -0.055 0.000 1.380 13 G CA -0.107 44.988 45.100 -0.009 0.000 1.042 13 G HN 0.629 nan 8.290 nan 0.000 0.557 14 A N -1.645 121.141 122.820 -0.056 0.000 2.429 14 A HA 0.466 4.802 4.320 0.027 0.000 0.242 14 A C -0.217 177.271 177.584 -0.159 0.000 1.088 14 A CA 0.034 52.021 52.037 -0.083 0.000 0.784 14 A CB 0.352 19.317 19.000 -0.058 0.000 1.038 14 A HN 0.906 nan 8.150 nan 0.000 0.501 15 V N 3.145 122.947 119.914 -0.187 0.000 2.326 15 V HA 0.254 4.391 4.120 0.027 0.000 0.281 15 V C -0.583 175.422 176.094 -0.147 0.000 1.015 15 V CA -0.461 61.693 62.300 -0.242 0.000 0.823 15 V CB 0.848 32.444 31.823 -0.378 0.000 1.009 15 V HN 0.602 nan 8.190 nan 0.000 0.436 16 I N 5.460 125.952 120.570 -0.131 0.000 2.353 16 I HA 0.384 4.570 4.170 0.027 0.000 0.293 16 I C 0.220 176.286 176.117 -0.085 0.000 0.992 16 I CA -0.692 60.547 61.300 -0.101 0.000 1.268 16 I CB 1.596 39.529 38.000 -0.111 0.000 1.387 16 I HN 0.187 nan 8.210 nan 0.000 0.478 17 V N 5.637 125.514 119.914 -0.061 0.000 2.432 17 V HA 0.182 4.319 4.120 0.027 0.000 0.275 17 V C 0.363 176.435 176.094 -0.037 0.000 1.043 17 V CA -0.268 62.010 62.300 -0.037 0.000 0.925 17 V CB 0.833 32.646 31.823 -0.016 0.000 0.985 17 V HN 0.913 nan 8.190 nan 0.000 0.466 18 D N 5.346 125.736 120.400 -0.016 0.000 2.828 18 D HA -0.130 4.526 4.640 0.027 0.000 0.241 18 D C -1.042 175.237 176.300 -0.036 0.000 1.142 18 D CA 0.658 54.658 54.000 0.000 0.000 0.755 18 D CB 0.085 40.881 40.800 -0.006 0.000 1.014 18 D HN 0.461 nan 8.370 nan 0.000 0.420 19 P HA -0.200 nan 4.420 nan 0.000 0.215 19 P C 1.383 178.492 177.300 -0.319 0.000 1.153 19 P CA 1.284 64.235 63.100 -0.248 0.000 0.853 19 P CB -0.205 31.265 31.700 -0.384 0.000 0.788 20 Y N -0.611 119.698 120.300 0.015 0.000 2.561 20 Y HA 0.253 4.819 4.550 0.027 0.000 0.291 20 Y C 2.099 177.988 175.900 -0.019 0.000 1.141 20 Y CA 0.933 59.043 58.100 0.016 0.000 1.303 20 Y CB -0.829 37.660 38.460 0.049 0.000 1.015 20 Y HN 0.110 nan 8.280 nan 0.000 0.547 21 G N -0.047 108.795 108.800 0.071 0.000 2.157 21 G HA2 -0.301 3.675 3.960 0.027 0.000 0.248 21 G HA3 -0.301 3.675 3.960 0.027 0.000 0.248 21 G C 0.799 175.684 174.900 -0.025 0.000 0.979 21 G CA 0.538 45.643 45.100 0.008 0.000 0.650 21 G HN 0.425 nan 8.290 nan 0.000 0.529 22 N N 0.054 118.740 118.700 -0.024 0.000 2.171 22 N HA 0.454 5.210 4.740 0.027 0.000 0.212 22 N C 0.621 176.011 175.510 -0.201 0.000 1.184 22 N CA 0.787 53.752 53.050 -0.142 0.000 0.888 22 N CB 1.142 39.506 38.487 -0.205 0.000 1.038 22 N HN 1.003 nan 8.380 nan 0.000 0.517 23 A N 1.542 124.300 122.820 -0.103 0.000 2.984 23 A HA 0.398 4.735 4.320 0.027 0.000 0.320 23 A C -2.054 175.497 177.584 -0.056 0.000 1.142 23 A CA -0.945 50.995 52.037 -0.161 0.000 0.772 23 A CB 1.168 20.167 19.000 -0.003 0.000 1.195 23 A HN -0.185 nan 8.150 nan 0.000 0.459 24 P HA -0.048 nan 4.420 nan 0.000 0.230 24 P C 0.577 177.879 177.300 0.003 0.000 1.158 24 P CA 0.779 63.875 63.100 -0.006 0.000 0.769 24 P CB 0.218 31.921 31.700 0.006 0.000 0.807 25 L N -0.159 121.063 121.223 -0.001 0.000 2.928 25 L HA 0.213 4.569 4.340 0.027 0.000 0.246 25 L C 0.888 177.802 176.870 0.074 0.000 1.239 25 L CA -0.049 54.809 54.840 0.029 0.000 1.035 25 L CB -0.314 41.761 42.059 0.026 0.000 1.360 25 L HN 0.039 nan 8.230 nan 0.000 0.529 26 T N -2.763 111.849 114.554 0.097 0.000 2.916 26 T HA 0.882 5.248 4.350 0.027 0.000 0.292 26 T C -0.458 174.281 174.700 0.065 0.000 1.064 26 T CA -0.523 61.661 62.100 0.141 0.000 1.011 26 T CB 3.098 72.119 68.868 0.256 0.000 1.152 26 T HN 0.075 nan 8.240 nan 0.000 0.510 27 A N 0.486 123.329 122.820 0.039 0.000 2.588 27 A HA 0.866 5.202 4.320 0.027 0.000 0.290 27 A C -1.994 175.544 177.584 -0.076 0.000 1.136 27 A CA -0.895 51.127 52.037 -0.026 0.000 0.681 27 A CB 1.613 20.593 19.000 -0.034 0.000 1.282 27 A HN 1.164 nan 8.150 nan 0.000 0.421 28 L N 0.234 121.387 121.223 -0.117 0.000 2.464 28 L HA 0.651 5.007 4.340 0.027 0.000 0.266 28 L C -1.332 175.435 176.870 -0.172 0.000 0.965 28 L CA -0.348 54.403 54.840 -0.149 0.000 0.833 28 L CB 2.233 44.203 42.059 -0.148 0.000 1.296 28 L HN 0.495 nan 8.230 nan 0.000 0.405 29 V N 3.607 123.409 119.914 -0.188 0.000 2.353 29 V HA 0.231 4.367 4.120 0.027 0.000 0.264 29 V C 0.023 176.020 176.094 -0.163 0.000 1.049 29 V CA -0.582 61.578 62.300 -0.234 0.000 0.896 29 V CB 0.816 32.473 31.823 -0.277 0.000 1.025 29 V HN 0.775 nan 8.190 nan 0.000 0.475 30 D N 3.026 123.345 120.400 -0.136 0.000 2.488 30 D HA 0.029 4.685 4.640 0.027 0.000 0.238 30 D C 0.785 177.043 176.300 -0.070 0.000 1.138 30 D CA -0.080 53.871 54.000 -0.081 0.000 0.873 30 D CB 1.104 41.868 40.800 -0.059 0.000 1.183 30 D HN 0.332 nan 8.370 nan 0.000 0.458 31 L N 2.912 124.113 121.223 -0.038 0.000 2.156 31 L HA 0.004 4.360 4.340 0.027 0.000 0.208 31 L C 0.825 177.747 176.870 0.086 0.000 1.095 31 L CA 1.102 55.933 54.840 -0.015 0.000 0.770 31 L CB -0.766 41.290 42.059 -0.004 0.000 0.914 31 L HN 0.731 nan 8.230 nan 0.000 0.439 32 D N -0.472 119.963 120.400 0.058 0.000 2.686 32 D HA -0.253 4.403 4.640 0.027 0.000 0.235 32 D C 0.738 177.032 176.300 -0.010 0.000 1.160 32 D CA 0.836 54.873 54.000 0.063 0.000 0.645 32 D CB -1.053 39.824 40.800 0.128 0.000 1.039 32 D HN 0.386 nan 8.370 nan 0.000 0.423 33 S N -1.768 113.917 115.700 -0.025 0.000 3.270 33 S HA -0.292 4.194 4.470 0.027 0.000 0.293 33 S C 0.384 174.905 174.600 -0.132 0.000 1.278 33 S CA 0.950 59.104 58.200 -0.077 0.000 1.038 33 S CB -1.265 61.874 63.200 -0.102 0.000 1.218 33 S HN 0.710 nan 8.310 nan 0.000 0.659 34 H N 0.225 119.288 119.070 -0.013 0.000 2.732 34 H HA 0.316 4.889 4.556 0.027 0.000 0.351 34 H C 0.253 175.581 175.328 -0.001 0.000 1.090 34 H CA 0.302 56.350 56.048 0.000 0.000 1.431 34 H CB 0.735 30.485 29.762 -0.019 0.000 1.447 34 H HN 0.115 nan 8.280 nan 0.000 0.582 35 V N 6.474 126.470 119.914 0.137 0.000 2.318 35 V HA 0.210 4.346 4.120 0.027 0.000 0.271 35 V C 0.643 176.818 176.094 0.135 0.000 1.030 35 V CA -0.283 62.076 62.300 0.099 0.000 0.844 35 V CB 0.193 32.059 31.823 0.073 0.000 1.015 35 V HN 0.522 nan 8.190 nan 0.000 0.460 36 I N 2.939 123.573 120.570 0.107 0.000 3.002 36 I HA 1.029 5.215 4.170 0.027 0.000 0.310 36 I C -0.213 175.982 176.117 0.130 0.000 1.087 36 I CA -0.445 60.949 61.300 0.156 0.000 1.017 36 I CB 2.726 40.754 38.000 0.047 0.000 1.226 36 I HN 0.576 nan 8.210 nan 0.000 0.443 37 S N 0.706 116.512 115.700 0.178 0.000 2.688 37 S HA 0.421 4.907 4.470 0.027 0.000 0.275 37 S C -0.460 174.233 174.600 0.155 0.000 1.175 37 S CA -0.379 57.901 58.200 0.132 0.000 0.818 37 S CB 1.185 64.445 63.200 0.100 0.000 1.157 37 S HN 0.983 nan 8.310 nan 0.000 0.482 38 D N -0.057 120.410 120.400 0.112 0.000 2.704 38 D HA -0.130 4.526 4.640 0.027 0.000 0.232 38 D C -0.417 175.961 176.300 0.131 0.000 1.183 38 D CA 0.581 54.641 54.000 0.100 0.000 0.647 38 D CB -1.373 39.471 40.800 0.075 0.000 1.013 38 D HN 0.628 nan 8.370 nan 0.000 0.415 39 V N 1.257 121.254 119.914 0.138 0.000 2.583 39 V HA 0.287 4.423 4.120 0.027 0.000 0.287 39 V C 0.792 176.946 176.094 0.101 0.000 1.051 39 V CA 0.168 62.559 62.300 0.152 0.000 1.010 39 V CB 1.656 33.549 31.823 0.117 0.000 0.988 39 V HN 0.258 nan 8.190 nan 0.000 0.478 40 K N 3.670 124.118 120.400 0.080 0.000 2.513 40 K HA 0.668 5.004 4.320 0.027 0.000 0.251 40 K C -1.856 174.694 176.600 -0.083 0.000 0.939 40 K CA -0.515 55.767 56.287 -0.009 0.000 0.793 40 K CB 2.291 34.790 32.500 -0.001 0.000 1.241 40 K HN 0.455 nan 8.250 nan 0.000 0.431 41 V N 2.326 122.055 119.914 -0.309 0.000 2.667 41 V HA 0.527 4.664 4.120 0.027 0.000 0.308 41 V C -0.549 175.269 176.094 -0.459 0.000 1.048 41 V CA -0.579 61.477 62.300 -0.407 0.000 0.928 41 V CB 1.973 33.447 31.823 -0.581 0.000 1.004 41 V HN 0.872 nan 8.190 nan 0.000 0.444 42 T N 2.990 117.377 114.554 -0.279 0.000 2.949 42 T HA 0.442 4.808 4.350 0.027 0.000 0.300 42 T C -0.664 173.847 174.700 -0.316 0.000 0.988 42 T CA -0.364 61.571 62.100 -0.276 0.000 0.993 42 T CB 1.481 70.189 68.868 -0.267 0.000 0.984 42 T HN 0.334 nan 8.240 nan 0.000 0.442 43 V N 5.243 125.047 119.914 -0.183 0.000 2.364 43 V HA 0.312 4.448 4.120 0.027 0.000 0.272 43 V C 0.283 176.318 176.094 -0.098 0.000 1.036 43 V CA -0.902 61.337 62.300 -0.103 0.000 0.880 43 V CB 0.389 32.235 31.823 0.038 0.000 0.991 43 V HN 0.810 nan 8.190 nan 0.000 0.460 44 H N 2.655 121.818 119.070 0.156 0.000 2.629 44 H HA 0.300 4.871 4.556 0.026 0.000 0.357 44 H C 0.787 176.265 175.328 0.251 0.000 1.121 44 H CA 0.276 56.422 56.048 0.163 0.000 1.406 44 H CB 1.362 31.203 29.762 0.130 0.000 1.456 44 H HN 0.798 nan 8.280 nan 0.000 0.579 45 G N 1.147 110.151 108.800 0.340 0.000 2.554 45 G HA2 0.053 4.030 3.960 0.027 0.000 0.238 45 G HA3 0.053 4.030 3.960 0.027 0.000 0.238 45 G C 0.024 175.049 174.900 0.209 0.000 1.259 45 G CA -0.456 44.837 45.100 0.322 0.000 0.843 45 G HN 0.552 nan 8.290 nan 0.000 0.582 46 K N 1.622 121.988 120.400 -0.056 0.000 2.262 46 K HA 0.514 4.850 4.320 0.027 0.000 0.282 46 K C 0.977 177.451 176.600 -0.210 0.000 1.066 46 K CA 0.429 56.458 56.287 -0.430 0.000 0.901 46 K CB 0.079 31.707 32.500 -1.453 0.000 1.089 46 K HN 1.221 nan 8.250 nan 0.000 0.476 47 G N 3.906 112.660 108.800 -0.076 0.000 2.598 47 G HA2 -0.337 3.639 3.960 0.027 0.000 0.244 47 G HA3 -0.337 3.639 3.960 0.027 0.000 0.244 47 G C 0.318 175.218 174.900 0.000 0.000 1.302 47 G CA 0.323 45.403 45.100 -0.034 0.000 0.903 47 G HN 0.697 nan 8.290 nan 0.000 0.575 48 E N 0.460 120.662 120.200 0.003 0.000 2.023 48 E HA -0.020 4.346 4.350 0.027 0.000 0.196 48 E C 2.214 178.833 176.600 0.033 0.000 1.003 48 E CA 1.917 58.328 56.400 0.019 0.000 0.809 48 E CB -0.124 29.586 29.700 0.016 0.000 0.755 48 E HN 0.583 nan 8.360 nan 0.000 0.449 49 K N 0.768 121.189 120.400 0.033 0.000 2.410 49 K HA 0.226 4.562 4.320 0.027 0.000 0.200 49 K C 0.494 177.138 176.600 0.074 0.000 1.023 49 K CA 0.116 56.435 56.287 0.054 0.000 1.149 49 K CB 0.757 33.289 32.500 0.053 0.000 0.859 49 K HN 0.080 nan 8.250 nan 0.000 0.514 50 G N 1.331 110.173 108.800 0.070 0.000 2.340 50 G HA2 0.093 4.069 3.960 0.027 0.000 0.245 50 G HA3 0.093 4.069 3.960 0.027 0.000 0.245 50 G C 0.092 175.090 174.900 0.163 0.000 1.294 50 G CA -0.393 44.779 45.100 0.120 0.000 0.896 50 G HN -0.018 nan 8.290 nan 0.000 0.522 51 V N 3.103 123.134 119.914 0.195 0.000 2.470 51 V HA 0.096 4.233 4.120 0.027 0.000 0.276 51 V C 0.800 176.991 176.094 0.162 0.000 1.040 51 V CA -0.340 62.054 62.300 0.158 0.000 1.008 51 V CB 0.896 32.799 31.823 0.134 0.000 0.990 51 V HN 0.899 nan 8.190 nan 0.000 0.477 52 E N 5.162 125.447 120.200 0.142 0.000 2.383 52 E HA 0.387 4.753 4.350 0.027 0.000 0.264 52 E C -0.910 175.746 176.600 0.094 0.000 1.050 52 E CA -0.408 56.068 56.400 0.127 0.000 0.896 52 E CB 0.810 30.587 29.700 0.127 0.000 0.982 52 E HN 0.623 nan 8.360 nan 0.000 0.424 53 I N 3.118 123.738 120.570 0.083 0.000 2.418 53 I HA 0.230 4.416 4.170 0.027 0.000 0.287 53 I C -0.459 175.741 176.117 0.138 0.000 1.008 53 I CA -0.502 60.884 61.300 0.144 0.000 1.104 53 I CB 1.896 40.014 38.000 0.196 0.000 1.264 53 I HN 0.343 nan 8.210 nan 0.000 0.438 54 S N 5.813 121.607 115.700 0.156 0.000 2.549 54 S HA 0.846 5.332 4.470 0.027 0.000 0.280 54 S C -1.526 173.169 174.600 0.158 0.000 1.109 54 S CA -0.402 57.816 58.200 0.031 0.000 0.905 54 S CB 1.363 64.556 63.200 -0.011 0.000 1.081 54 S HN 0.493 nan 8.310 nan 0.000 0.477 55 Y N 0.761 121.112 120.300 0.085 0.000 2.604 55 Y HA 0.690 5.256 4.550 0.026 0.000 0.331 55 Y C -3.259 172.700 175.900 0.097 0.000 1.158 55 Y CA -2.150 56.004 58.100 0.090 0.000 1.056 55 Y CB 0.427 38.968 38.460 0.135 0.000 1.330 55 Y HN 0.420 nan 8.280 nan 0.000 0.457 56 P HA 0.411 nan 4.420 nan 0.000 0.279 56 P C -1.061 176.426 177.300 0.312 0.000 1.252 56 P CA -0.445 62.765 63.100 0.184 0.000 0.811 56 P CB 2.406 34.180 31.700 0.125 0.000 1.035 57 V N 1.475 121.527 119.914 0.230 0.000 2.443 57 V HA 0.492 4.628 4.120 0.027 0.000 0.293 57 V C 0.924 177.118 176.094 0.167 0.000 1.021 57 V CA -0.533 61.916 62.300 0.248 0.000 0.848 57 V CB 1.335 33.270 31.823 0.187 0.000 0.998 57 V HN 0.811 nan 8.190 nan 0.000 0.424 58 G N 2.342 111.241 108.800 0.164 0.000 2.634 58 G HA2 0.272 4.248 3.960 0.027 0.000 0.255 58 G HA3 0.272 4.248 3.960 0.027 0.000 0.255 58 G C 0.565 175.514 174.900 0.082 0.000 1.205 58 G CA -0.186 44.976 45.100 0.103 0.000 0.884 58 G HN 0.582 nan 8.290 nan 0.000 0.549 59 Q N -0.155 119.677 119.800 0.054 0.000 2.084 59 Q HA -0.102 4.254 4.340 0.027 0.000 0.202 59 Q C 2.428 178.439 176.000 0.018 0.000 0.978 59 Q CA 1.412 57.237 55.803 0.037 0.000 0.844 59 Q CB -0.195 28.560 28.738 0.029 0.000 0.898 59 Q HN 0.809 nan 8.270 nan 0.000 0.426 60 E N 0.075 120.279 120.200 0.007 0.000 2.097 60 E HA -0.155 4.212 4.350 0.027 0.000 0.196 60 E C 2.092 178.653 176.600 -0.065 0.000 1.000 60 E CA 1.345 57.729 56.400 -0.026 0.000 0.804 60 E CB 0.052 29.735 29.700 -0.029 0.000 0.740 60 E HN 0.207 nan 8.360 nan 0.000 0.454 61 S N 0.890 116.582 115.700 -0.013 0.000 2.355 61 S HA -0.086 4.400 4.470 0.027 0.000 0.222 61 S C 2.088 176.693 174.600 0.010 0.000 1.031 61 S CA 0.608 58.787 58.200 -0.034 0.000 0.993 61 S CB -0.201 63.157 63.200 0.264 0.000 0.859 61 S HN 0.169 nan 8.310 nan 0.000 0.453 62 L N 1.250 122.518 121.223 0.075 0.000 2.013 62 L HA -0.228 4.128 4.340 0.027 0.000 0.212 62 L C 2.428 179.319 176.870 0.035 0.000 1.073 62 L CA 1.506 56.388 54.840 0.071 0.000 0.753 62 L CB -0.501 41.585 42.059 0.044 0.000 0.890 62 L HN 0.273 nan 8.230 nan 0.000 0.432 63 K N -0.950 119.447 120.400 -0.005 0.000 2.097 63 K HA -0.102 4.235 4.320 0.027 0.000 0.205 63 K C 2.055 178.628 176.600 -0.045 0.000 1.050 63 K CA 1.699 57.975 56.287 -0.017 0.000 0.938 63 K CB -0.240 32.249 32.500 -0.019 0.000 0.718 63 K HN 0.283 nan 8.250 nan 0.000 0.442 64 T N 0.198 114.666 114.554 -0.143 0.000 2.812 64 T HA -0.098 4.268 4.350 0.027 0.000 0.264 64 T C 1.283 175.912 174.700 -0.118 0.000 1.042 64 T CA 1.214 63.183 62.100 -0.219 0.000 1.140 64 T CB -0.189 68.411 68.868 -0.446 0.000 0.870 64 T HN 0.179 nan 8.240 nan 0.000 0.445 65 Y N 0.845 121.209 120.300 0.107 0.000 2.523 65 Y HA 0.253 4.819 4.550 0.027 0.000 0.279 65 Y C 1.075 177.001 175.900 0.044 0.000 1.139 65 Y CA -0.886 57.287 58.100 0.122 0.000 1.296 65 Y CB -0.372 38.150 38.460 0.103 0.000 1.045 65 Y HN 0.130 nan 8.280 nan 0.000 0.538 66 D N -0.062 120.421 120.400 0.138 0.000 2.723 66 D HA -0.049 4.607 4.640 0.027 0.000 0.236 66 D C 0.180 176.512 176.300 0.052 0.000 1.138 66 D CA 1.427 55.469 54.000 0.070 0.000 0.676 66 D CB -1.024 39.805 40.800 0.048 0.000 1.069 66 D HN 0.639 nan 8.370 nan 0.000 0.430 67 G N -2.583 106.260 108.800 0.073 0.000 2.313 67 G HA2 0.410 4.386 3.960 0.027 0.000 0.296 67 G HA3 0.410 4.386 3.960 0.027 0.000 0.296 67 G C -1.228 173.681 174.900 0.016 0.000 1.356 67 G CA -0.243 44.864 45.100 0.011 0.000 0.833 67 G HN 0.539 nan 8.290 nan 0.000 0.552 68 V N 1.954 121.825 119.914 -0.071 0.000 2.364 68 V HA 0.464 4.600 4.120 0.027 0.000 0.272 68 V C -1.980 174.023 176.094 -0.152 0.000 1.036 68 V CA -1.407 60.841 62.300 -0.087 0.000 0.880 68 V CB 1.310 33.070 31.823 -0.104 0.000 0.991 68 V HN 0.555 nan 8.190 nan 0.000 0.460 69 P HA 0.326 nan 4.420 nan 0.000 0.276 69 P C -0.560 176.593 177.300 -0.245 0.000 1.243 69 P CA 0.082 62.880 63.100 -0.503 0.000 0.768 69 P CB 0.537 31.511 31.700 -1.210 0.000 0.856 70 I N 4.717 125.238 120.570 -0.082 0.000 2.354 70 I HA 0.344 4.531 4.170 0.027 0.000 0.286 70 I C -0.114 176.144 176.117 0.236 0.000 1.007 70 I CA -0.759 60.615 61.300 0.123 0.000 1.167 70 I CB 0.455 38.489 38.000 0.056 0.000 1.320 70 I HN 0.262 nan 8.210 nan 0.000 0.458 71 F N 5.336 125.426 119.950 0.233 0.000 2.480 71 F HA 0.750 5.293 4.527 0.026 0.000 0.329 71 F C 0.821 176.762 175.800 0.235 0.000 1.091 71 F CA -0.158 57.980 58.000 0.231 0.000 0.972 71 F CB 1.919 41.036 39.000 0.195 0.000 1.150 71 F HN 0.602 nan 8.300 nan 0.000 0.467 72 G N 4.755 113.066 108.800 -0.814 0.000 2.135 72 G HA2 -0.184 3.792 3.960 0.027 0.000 0.183 72 G HA3 -0.184 3.792 3.960 0.027 0.000 0.183 72 G C -0.413 174.280 174.900 -0.345 0.000 1.004 72 G CA -0.148 44.536 45.100 -0.694 0.000 0.677 72 G HN 0.778 nan 8.290 nan 0.000 0.512 73 L N -0.489 120.622 121.223 -0.186 0.000 2.476 73 L HA 0.517 4.873 4.340 0.027 0.000 0.264 73 L C 0.991 177.783 176.870 -0.129 0.000 1.224 73 L CA -0.735 54.066 54.840 -0.066 0.000 0.821 73 L CB 0.212 42.302 42.059 0.052 0.000 1.101 73 L HN 0.133 nan 8.230 nan 0.000 0.488 74 Y N -0.593 119.760 120.300 0.089 0.000 2.403 74 Y HA 0.275 4.840 4.550 0.026 0.000 0.323 74 Y C 0.347 176.296 175.900 0.081 0.000 1.226 74 Y CA -0.753 57.376 58.100 0.048 0.000 1.235 74 Y CB 0.975 39.385 38.460 -0.082 0.000 1.248 74 Y HN 0.489 nan 8.280 nan 0.000 0.489 75 Q N 1.007 120.916 119.800 0.181 0.000 2.354 75 Q HA 0.260 4.617 4.340 0.027 0.000 0.244 75 Q C -0.382 175.697 176.000 0.131 0.000 0.969 75 Q CA -1.018 54.834 55.803 0.082 0.000 0.885 75 Q CB 0.832 29.534 28.738 -0.059 0.000 1.241 75 Q HN 0.623 nan 8.270 nan 0.000 0.461 76 K N 0.302 120.761 120.400 0.099 0.000 3.148 76 K HA -0.214 4.123 4.320 0.027 0.000 0.267 76 K C -1.801 174.940 176.600 0.235 0.000 0.996 76 K CA 0.796 57.147 56.287 0.105 0.000 0.737 76 K CB -1.276 31.244 32.500 0.034 0.000 1.308 76 K HN 0.592 nan 8.250 nan 0.000 0.470 77 F N -0.838 119.143 119.950 0.052 0.000 2.631 77 F HA 0.600 5.143 4.527 0.027 0.000 0.308 77 F C -0.844 174.968 175.800 0.021 0.000 1.097 77 F CA -0.630 57.396 58.000 0.043 0.000 0.952 77 F CB 1.467 40.492 39.000 0.042 0.000 1.307 77 F HN -0.034 nan 8.300 nan 0.000 0.450 78 A N 4.623 126.839 122.820 -1.005 0.000 2.923 78 A HA 0.327 4.663 4.320 0.027 0.000 0.306 78 A C -0.382 176.663 177.584 -0.899 0.000 1.542 78 A CA -0.524 50.928 52.037 -0.976 0.000 1.225 78 A CB -1.023 17.503 19.000 -0.789 0.000 1.147 78 A HN 0.678 nan 8.150 nan 0.000 0.542 79 N N 1.679 120.180 118.700 -0.331 0.000 2.508 79 N HA 0.116 4.872 4.740 0.027 0.000 0.264 79 N C -0.470 175.048 175.510 0.014 0.000 1.216 79 N CA 0.364 53.465 53.050 0.086 0.000 0.943 79 N CB 0.994 39.625 38.487 0.240 0.000 1.113 79 N HN 0.495 nan 8.380 nan 0.000 0.447 80 K N 1.467 121.963 120.400 0.160 0.000 2.235 80 K HA 0.487 4.823 4.320 0.027 0.000 0.266 80 K C -0.984 175.774 176.600 0.263 0.000 0.980 80 K CA -0.594 55.807 56.287 0.190 0.000 0.849 80 K CB 1.791 34.419 32.500 0.213 0.000 1.098 80 K HN 0.194 nan 8.250 nan 0.000 0.445 81 V N 2.160 122.194 119.914 0.201 0.000 2.709 81 V HA 0.349 4.486 4.120 0.027 0.000 0.308 81 V C -0.526 175.646 176.094 0.129 0.000 1.062 81 V CA -0.771 61.603 62.300 0.124 0.000 0.901 81 V CB 2.323 34.241 31.823 0.158 0.000 1.003 81 V HN 0.761 nan 8.190 nan 0.000 0.425 82 T N 3.650 118.223 114.554 0.033 0.000 2.807 82 T HA 0.645 5.012 4.350 0.027 0.000 0.279 82 T C -0.607 174.124 174.700 0.052 0.000 0.993 82 T CA -0.422 61.711 62.100 0.055 0.000 0.970 82 T CB 1.654 70.588 68.868 0.109 0.000 0.950 82 T HN 0.366 nan 8.240 nan 0.000 0.441 83 V N 3.728 123.713 119.914 0.119 0.000 2.448 83 V HA 0.455 4.592 4.120 0.027 0.000 0.295 83 V C -0.174 176.116 176.094 0.325 0.000 1.025 83 V CA -0.841 61.587 62.300 0.214 0.000 0.859 83 V CB 1.662 33.663 31.823 0.296 0.000 0.988 83 V HN 0.854 nan 8.190 nan 0.000 0.431 84 E N 4.153 124.511 120.200 0.264 0.000 2.212 84 E HA 0.682 5.048 4.350 0.027 0.000 0.268 84 E C -1.181 175.649 176.600 0.383 0.000 0.902 84 E CA -0.596 55.931 56.400 0.212 0.000 0.779 84 E CB 2.421 32.150 29.700 0.047 0.000 1.172 84 E HN 0.736 nan 8.360 nan 0.000 0.409 85 W N 1.045 122.339 121.300 -0.011 0.000 2.961 85 W HA 0.587 5.263 4.660 0.026 0.000 0.368 85 W C -1.621 174.898 176.519 0.001 0.000 1.213 85 W CA -1.112 56.234 57.345 0.000 0.000 1.173 85 W CB 0.845 30.311 29.460 0.008 0.000 1.487 85 W HN 0.179 nan 8.180 nan 0.000 0.585 86 K N 1.492 122.004 120.400 0.186 0.000 2.292 86 K HA 0.440 4.776 4.320 0.027 0.000 0.257 86 K C -1.405 175.322 176.600 0.212 0.000 0.940 86 K CA -0.535 55.791 56.287 0.066 0.000 0.811 86 K CB 1.889 34.426 32.500 0.061 0.000 1.120 86 K HN 0.602 nan 8.250 nan 0.000 0.428 87 E N 3.840 124.112 120.200 0.121 0.000 2.294 87 E HA 0.161 4.527 4.350 0.027 0.000 0.272 87 E C -1.097 175.566 176.600 0.106 0.000 0.896 87 E CA -0.463 56.056 56.400 0.199 0.000 0.802 87 E CB 0.623 30.544 29.700 0.367 0.000 1.267 87 E HN 0.722 nan 8.360 nan 0.000 0.406 88 N N 3.127 121.885 118.700 0.097 0.000 2.735 88 N HA -0.229 4.527 4.740 0.027 0.000 0.248 88 N C 0.691 176.224 175.510 0.038 0.000 1.083 88 N CA 1.507 54.595 53.050 0.063 0.000 0.703 88 N CB -1.420 37.105 38.487 0.064 0.000 1.005 88 N HN 1.014 nan 8.380 nan 0.000 0.550 89 G N -0.724 108.096 108.800 0.035 0.000 2.228 89 G HA2 -0.414 3.562 3.960 0.027 0.000 0.270 89 G HA3 -0.414 3.562 3.960 0.027 0.000 0.270 89 G C 0.151 175.045 174.900 -0.009 0.000 0.976 89 G CA 1.251 46.360 45.100 0.014 0.000 0.636 89 G HN 0.696 nan 8.290 nan 0.000 0.542 90 K N 0.455 120.844 120.400 -0.019 0.000 2.185 90 K HA 0.547 4.884 4.320 0.027 0.000 0.271 90 K C 0.291 176.818 176.600 -0.121 0.000 1.013 90 K CA -0.637 55.614 56.287 -0.059 0.000 0.943 90 K CB 1.013 33.480 32.500 -0.055 0.000 0.998 90 K HN -0.014 nan 8.250 nan 0.000 0.468 91 V N 5.800 125.626 119.914 -0.147 0.000 2.498 91 V HA 0.228 4.364 4.120 0.027 0.000 0.279 91 V C 0.041 175.921 176.094 -0.356 0.000 1.048 91 V CA -0.103 62.065 62.300 -0.219 0.000 0.967 91 V CB 1.248 32.979 31.823 -0.154 0.000 0.988 91 V HN 0.776 nan 8.190 nan 0.000 0.473 92 M N 5.537 124.766 119.600 -0.619 0.000 2.518 92 M HA 0.605 5.101 4.480 0.027 0.000 0.300 92 M C -0.839 174.856 176.300 -1.009 0.000 1.175 92 M CA -0.745 53.960 55.300 -0.992 0.000 0.890 92 M CB 2.174 33.694 32.600 -1.799 0.000 1.710 92 M HN 0.530 nan 8.290 nan 0.000 0.453 93 K N 1.426 121.374 120.400 -0.754 0.000 2.543 93 K HA 0.524 4.860 4.320 0.027 0.000 0.255 93 K C -2.119 174.376 176.600 -0.176 0.000 0.934 93 K CA -0.385 55.687 56.287 -0.358 0.000 0.810 93 K CB 2.325 34.703 32.500 -0.202 0.000 1.315 93 K HN 0.637 nan 8.250 nan 0.000 0.433 94 D N 1.358 121.756 120.400 -0.003 0.000 2.671 94 D HA 0.378 5.034 4.640 0.027 0.000 0.232 94 D C -1.448 174.636 176.300 -0.360 0.000 1.114 94 D CA -0.222 53.646 54.000 -0.219 0.000 0.858 94 D CB 1.892 42.473 40.800 -0.364 0.000 1.544 94 D HN 0.346 nan 8.370 nan 0.000 0.471 95 D N 1.377 121.534 120.400 -0.405 0.000 2.408 95 D HA 0.283 4.939 4.640 0.027 0.000 0.243 95 D C -0.661 175.445 176.300 -0.324 0.000 1.075 95 D CA -0.228 53.620 54.000 -0.252 0.000 0.832 95 D CB 1.240 41.986 40.800 -0.091 0.000 1.162 95 D HN 0.226 nan 8.370 nan 0.000 0.515 96 Y N 0.011 120.343 120.300 0.053 0.000 2.429 96 Y HA 0.359 4.925 4.550 0.027 0.000 0.342 96 Y C 0.278 176.181 175.900 0.005 0.000 1.004 96 Y CA -1.091 57.025 58.100 0.027 0.000 1.075 96 Y CB 1.779 40.251 38.460 0.020 0.000 1.214 96 Y HN 0.018 nan 8.280 nan 0.000 0.455 97 V N 4.167 124.163 119.914 0.137 0.000 2.318 97 V HA 0.306 4.442 4.120 0.027 0.000 0.271 97 V C -0.545 175.508 176.094 -0.068 0.000 1.030 97 V CA -0.778 61.509 62.300 -0.023 0.000 0.844 97 V CB 0.785 32.556 31.823 -0.085 0.000 1.015 97 V HN 0.542 nan 8.190 nan 0.000 0.460 98 V N 5.419 125.274 119.914 -0.100 0.000 2.277 98 V HA 0.319 4.455 4.120 0.027 0.000 0.269 98 V C 0.007 176.016 176.094 -0.141 0.000 1.036 98 V CA -0.733 61.529 62.300 -0.063 0.000 0.821 98 V CB 0.223 32.047 31.823 0.002 0.000 1.052 98 V HN 0.877 nan 8.190 nan 0.000 0.462 99 H N 2.379 121.437 119.070 -0.020 0.000 2.764 99 H HA 0.459 5.032 4.556 0.028 0.000 0.341 99 H C 0.866 176.195 175.328 0.001 0.000 1.072 99 H CA 0.422 56.455 56.048 -0.026 0.000 1.444 99 H CB 0.789 30.525 29.762 -0.043 0.000 1.458 99 H HN 0.748 nan 8.280 nan 0.000 0.572 100 T N -0.431 114.201 114.554 0.131 0.000 2.940 100 T HA 0.554 4.921 4.350 0.027 0.000 0.288 100 T C 0.349 175.087 174.700 0.063 0.000 1.045 100 T CA -1.065 61.087 62.100 0.088 0.000 1.018 100 T CB 2.093 71.020 68.868 0.098 0.000 1.151 100 T HN 0.479 nan 8.240 nan 0.000 0.529 101 S N -0.707 115.004 115.700 0.018 0.000 2.677 101 S HA 0.793 5.279 4.470 0.027 0.000 0.290 101 S C 0.059 174.630 174.600 -0.047 0.000 1.124 101 S CA -0.414 57.777 58.200 -0.015 0.000 1.017 101 S CB 0.356 63.535 63.200 -0.035 0.000 1.215 101 S HN 1.169 nan 8.310 nan 0.000 0.524 102 A N 0.735 123.502 122.820 -0.089 0.000 2.279 102 A HA 0.644 4.980 4.320 0.027 0.000 0.303 102 A C -0.379 177.054 177.584 -0.251 0.000 1.108 102 A CA -0.552 51.391 52.037 -0.157 0.000 0.830 102 A CB -0.033 18.877 19.000 -0.149 0.000 1.106 102 A HN 0.737 nan 8.150 nan 0.000 0.493 103 I N 1.403 121.725 120.570 -0.413 0.000 2.395 103 I HA 0.266 4.453 4.170 0.027 0.000 0.289 103 I C -0.651 175.086 176.117 -0.635 0.000 1.023 103 I CA -0.155 60.692 61.300 -0.754 0.000 1.350 103 I CB 1.355 38.681 38.000 -1.124 0.000 1.409 103 I HN 0.234 nan 8.210 nan 0.000 0.507 104 V N 6.067 125.661 119.914 -0.533 0.000 2.448 104 V HA 0.266 4.402 4.120 0.027 0.000 0.295 104 V C -0.095 175.910 176.094 -0.148 0.000 1.025 104 V CA -0.773 61.370 62.300 -0.262 0.000 0.859 104 V CB 1.829 33.576 31.823 -0.126 0.000 0.988 104 V HN 0.636 nan 8.190 nan 0.000 0.431 105 N N 4.159 122.805 118.700 -0.090 0.000 2.414 105 N HA 0.240 4.996 4.740 0.027 0.000 0.256 105 N C 0.632 176.169 175.510 0.044 0.000 1.029 105 N CA -0.116 52.989 53.050 0.091 0.000 0.948 105 N CB 0.813 39.416 38.487 0.194 0.000 1.102 105 N HN 0.552 nan 8.380 nan 0.000 0.496 106 N N 2.534 121.249 118.700 0.024 0.000 2.398 106 N HA -0.043 4.713 4.740 0.027 0.000 0.188 106 N C -0.655 174.555 175.510 -0.500 0.000 1.122 106 N CA 0.540 53.436 53.050 -0.257 0.000 0.866 106 N CB 0.375 38.636 38.487 -0.377 0.000 0.970 106 N HN 0.546 nan 8.380 nan 0.000 0.462 107 Y N 0.646 121.004 120.300 0.097 0.000 2.863 107 Y HA 0.452 5.018 4.550 0.027 0.000 0.348 107 Y C 0.049 176.002 175.900 0.087 0.000 1.028 107 Y CA -0.415 57.742 58.100 0.094 0.000 1.213 107 Y CB 0.352 38.874 38.460 0.104 0.000 1.120 107 Y HN -0.283 nan 8.280 nan 0.000 0.598 108 M N 2.480 122.156 119.600 0.127 0.000 2.535 108 M HA 0.504 5.001 4.480 0.027 0.000 0.314 108 M C -1.164 175.184 176.300 0.079 0.000 1.153 108 M CA -0.545 54.815 55.300 0.099 0.000 0.924 108 M CB 2.386 35.019 32.600 0.055 0.000 1.710 108 M HN 0.577 nan 8.290 nan 0.000 0.451 109 D N -0.658 119.787 120.400 0.076 0.000 2.946 109 D HA 0.183 4.839 4.640 0.027 0.000 0.337 109 D C -0.025 176.304 176.300 0.049 0.000 1.332 109 D CA -0.727 53.308 54.000 0.059 0.000 0.935 109 D CB 0.153 40.995 40.800 0.069 0.000 1.440 109 D HN 0.581 nan 8.370 nan 0.000 0.540 110 N N -0.077 118.646 118.700 0.039 0.000 2.585 110 N HA -0.148 4.608 4.740 0.027 0.000 0.188 110 N C 0.906 176.438 175.510 0.038 0.000 1.102 110 N CA 0.509 53.578 53.050 0.031 0.000 0.920 110 N CB -0.121 38.380 38.487 0.023 0.000 0.963 110 N HN 0.333 nan 8.380 nan 0.000 0.447 111 R N 0.138 120.671 120.500 0.053 0.000 2.275 111 R HA 0.180 4.536 4.340 0.027 0.000 0.199 111 R C 0.220 176.557 176.300 0.061 0.000 0.989 111 R CA -0.034 56.105 56.100 0.065 0.000 1.016 111 R CB 0.217 30.578 30.300 0.101 0.000 0.918 111 R HN 0.034 nan 8.270 nan 0.000 0.473 112 S N 0.811 116.543 115.700 0.053 0.000 2.510 112 S HA 0.092 4.578 4.470 0.027 0.000 0.279 112 S C 1.356 175.971 174.600 0.025 0.000 1.284 112 S CA -0.264 57.960 58.200 0.041 0.000 1.059 112 S CB 0.684 63.909 63.200 0.041 0.000 0.901 112 S HN 0.124 nan 8.310 nan 0.000 0.491 113 I N 2.488 123.067 120.570 0.015 0.000 2.193 113 I HA -0.074 4.113 4.170 0.027 0.000 0.240 113 I C 1.356 177.475 176.117 0.003 0.000 1.084 113 I CA 0.678 61.983 61.300 0.010 0.000 1.365 113 I CB -0.039 37.965 38.000 0.006 0.000 1.064 113 I HN 0.686 nan 8.210 nan 0.000 0.410 114 S N -1.138 114.559 115.700 -0.004 0.000 2.843 114 S HA 0.133 4.619 4.470 0.027 0.000 0.301 114 S C 0.306 174.903 174.600 -0.006 0.000 1.206 114 S CA -0.220 57.974 58.200 -0.010 0.000 0.875 114 S CB 0.871 64.058 63.200 -0.021 0.000 1.248 114 S HN 0.291 nan 8.310 nan 0.000 0.555 115 D N 0.471 120.861 120.400 -0.017 0.000 2.123 115 D HA 0.035 4.691 4.640 0.027 0.000 0.200 115 D C 0.726 177.056 176.300 0.050 0.000 0.976 115 D CA 0.856 54.857 54.000 0.002 0.000 0.831 115 D CB -0.300 40.475 40.800 -0.043 0.000 0.974 115 D HN 0.511 nan 8.370 nan 0.000 0.469 116 L N 0.365 121.585 121.223 -0.005 0.000 2.322 116 L HA 0.323 4.679 4.340 0.027 0.000 0.269 116 L C 0.365 177.216 176.870 -0.031 0.000 1.012 116 L CA -1.010 53.867 54.840 0.062 0.000 0.815 116 L CB 1.779 43.740 42.059 -0.164 0.000 1.295 116 L HN -0.128 nan 8.230 nan 0.000 0.438 117 Q N 1.749 121.479 119.800 -0.118 0.000 2.314 117 Q HA 0.166 4.522 4.340 0.027 0.000 0.258 117 Q C -0.923 175.112 176.000 0.058 0.000 0.954 117 Q CA -0.544 55.173 55.803 -0.143 0.000 0.890 117 Q CB 1.147 29.692 28.738 -0.321 0.000 1.210 117 Q HN 0.331 nan 8.270 nan 0.000 0.410 118 Q N 1.624 121.458 119.800 0.056 0.000 2.259 118 Q HA 0.261 4.618 4.340 0.027 0.000 0.249 118 Q C -0.100 175.975 176.000 0.125 0.000 0.914 118 Q CA -0.111 55.747 55.803 0.091 0.000 0.904 118 Q CB 1.458 30.230 28.738 0.057 0.000 1.213 118 Q HN 0.683 nan 8.270 nan 0.000 0.428 119 T N -1.010 113.635 114.554 0.151 0.000 2.829 119 T HA 0.678 5.044 4.350 0.027 0.000 0.280 119 T C -0.377 174.392 174.700 0.116 0.000 0.999 119 T CA -0.920 61.273 62.100 0.154 0.000 0.983 119 T CB 1.423 70.416 68.868 0.208 0.000 0.968 119 T HN 0.344 nan 8.240 nan 0.000 0.446 120 K N 2.499 122.958 120.400 0.098 0.000 2.535 120 K HA 0.522 4.858 4.320 0.027 0.000 0.253 120 K C -1.061 175.588 176.600 0.082 0.000 0.953 120 K CA -0.814 55.523 56.287 0.082 0.000 0.863 120 K CB 2.256 34.797 32.500 0.069 0.000 1.111 120 K HN 0.510 nan 8.250 nan 0.000 0.431 121 V N 5.689 125.654 119.914 0.086 0.000 2.455 121 V HA 0.136 4.272 4.120 0.027 0.000 0.273 121 V C 1.072 177.208 176.094 0.070 0.000 1.045 121 V CA 0.178 62.529 62.300 0.085 0.000 0.976 121 V CB 0.639 32.521 31.823 0.098 0.000 0.993 121 V HN 0.785 nan 8.190 nan 0.000 0.475 122 I N 2.902 123.511 120.570 0.064 0.000 3.039 122 I HA 0.242 4.428 4.170 0.027 0.000 0.270 122 I C 0.717 176.864 176.117 0.051 0.000 1.150 122 I CA 0.391 61.724 61.300 0.055 0.000 1.448 122 I CB 0.470 38.501 38.000 0.053 0.000 1.197 122 I HN 0.512 nan 8.210 nan 0.000 0.450 123 K N 0.751 121.182 120.400 0.051 0.000 2.571 123 K HA 0.474 4.810 4.320 0.027 0.000 0.252 123 K C -1.778 174.851 176.600 0.048 0.000 0.956 123 K CA -0.234 56.078 56.287 0.042 0.000 0.822 123 K CB 1.869 34.383 32.500 0.023 0.000 1.286 123 K HN -0.214 nan 8.250 nan 0.000 0.439 124 V N 3.548 123.497 119.914 0.059 0.000 2.443 124 V HA 0.577 4.714 4.120 0.027 0.000 0.272 124 V C -0.069 176.078 176.094 0.087 0.000 1.002 124 V CA -0.854 61.498 62.300 0.088 0.000 0.840 124 V CB 1.180 33.084 31.823 0.135 0.000 1.042 124 V HN 0.955 nan 8.190 nan 0.000 0.446 125 A N 6.535 129.376 122.820 0.035 0.000 2.531 125 A HA 0.519 4.855 4.320 0.027 0.000 0.236 125 A C -2.232 175.481 177.584 0.215 0.000 1.062 125 A CA -0.560 51.522 52.037 0.075 0.000 0.760 125 A CB -0.249 18.732 19.000 -0.031 0.000 0.995 125 A HN 0.585 nan 8.150 nan 0.000 0.501 126 P HA 0.253 nan 4.420 nan 0.000 0.266 126 P C 0.992 178.447 177.300 0.258 0.000 1.195 126 P CA 1.751 64.961 63.100 0.183 0.000 0.768 126 P CB 0.542 32.317 31.700 0.125 0.000 0.838 127 G N 1.033 109.938 108.800 0.175 0.000 2.157 127 G HA2 -0.288 3.688 3.960 0.027 0.000 0.248 127 G HA3 -0.288 3.688 3.960 0.027 0.000 0.248 127 G C 0.308 175.157 174.900 -0.086 0.000 0.979 127 G CA -0.270 44.863 45.100 0.055 0.000 0.650 127 G HN 0.480 nan 8.290 nan 0.000 0.529 128 F N 0.228 120.216 119.950 0.063 0.000 2.735 128 F HA 0.383 4.922 4.527 0.019 0.000 0.308 128 F C 1.621 177.472 175.800 0.085 0.000 1.112 128 F CA 0.007 58.053 58.000 0.077 0.000 1.235 128 F CB 0.848 39.912 39.000 0.106 0.000 1.027 128 F HN 0.110 nan 8.300 nan 0.000 0.528 129 E N 0.344 120.659 120.200 0.192 0.000 2.274 129 E HA -0.157 4.210 4.350 0.027 0.000 0.194 129 E C 1.769 178.439 176.600 0.116 0.000 0.996 129 E CA 1.198 57.691 56.400 0.156 0.000 0.840 129 E CB -0.113 29.660 29.700 0.122 0.000 0.772 129 E HN 0.381 nan 8.360 nan 0.000 0.491 130 D N -0.191 120.249 120.400 0.067 0.000 2.348 130 D HA -0.070 4.587 4.640 0.027 0.000 0.211 130 D C 0.308 176.600 176.300 -0.015 0.000 0.998 130 D CA 0.011 54.028 54.000 0.028 0.000 0.873 130 D CB 0.077 40.875 40.800 -0.003 0.000 0.925 130 D HN -0.162 nan 8.370 nan 0.000 0.524 131 R N 0.679 121.170 120.500 -0.016 0.000 2.640 131 R HA 0.290 4.646 4.340 0.027 0.000 0.270 131 R C 0.101 176.210 176.300 -0.317 0.000 1.024 131 R CA 0.039 56.028 56.100 -0.186 0.000 1.085 131 R CB 0.383 30.628 30.300 -0.092 0.000 0.963 131 R HN 0.265 nan 8.270 nan 0.000 0.426 132 L N 3.839 124.742 121.223 -0.534 0.000 2.362 132 L HA 0.479 4.835 4.340 0.027 0.000 0.271 132 L C -0.985 175.472 176.870 -0.689 0.000 1.002 132 L CA -0.906 53.684 54.840 -0.416 0.000 0.818 132 L CB 1.508 43.477 42.059 -0.149 0.000 1.298 132 L HN 0.469 nan 8.230 nan 0.000 0.420 133 Y N 2.647 122.902 120.300 -0.074 0.000 2.373 133 Y HA 0.437 5.002 4.550 0.025 0.000 0.336 133 Y C -0.377 175.395 175.900 -0.213 0.000 0.979 133 Y CA -0.542 57.466 58.100 -0.153 0.000 1.080 133 Y CB 2.075 40.488 38.460 -0.078 0.000 1.190 133 Y HN 0.372 nan 8.280 nan 0.000 0.446 134 L N 4.559 125.707 121.223 -0.125 0.000 2.265 134 L HA 0.623 4.980 4.340 0.027 0.000 0.288 134 L C -1.113 175.574 176.870 -0.305 0.000 1.058 134 L CA -0.768 53.942 54.840 -0.217 0.000 0.809 134 L CB 0.475 42.383 42.059 -0.252 0.000 1.179 134 L HN 0.491 nan 8.230 nan 0.000 0.429 135 V N 5.198 124.802 119.914 -0.517 0.000 2.350 135 V HA 0.175 4.312 4.120 0.027 0.000 0.276 135 V C 0.297 176.182 176.094 -0.348 0.000 1.028 135 V CA -0.550 61.380 62.300 -0.617 0.000 0.860 135 V CB 1.233 32.489 31.823 -0.945 0.000 0.990 135 V HN 0.770 nan 8.190 nan 0.000 0.453 136 N N 3.571 122.147 118.700 -0.208 0.000 2.767 136 N HA 0.249 5.005 4.740 0.027 0.000 0.238 136 N C -0.271 175.250 175.510 0.017 0.000 1.083 136 N CA -0.034 52.990 53.050 -0.044 0.000 0.964 136 N CB 0.634 39.182 38.487 0.102 0.000 1.252 136 N HN 0.749 nan 8.380 nan 0.000 0.512 137 T N 1.362 115.874 114.554 -0.069 0.000 2.773 137 T HA 0.487 4.853 4.350 0.027 0.000 0.278 137 T C -1.363 173.080 174.700 -0.429 0.000 1.011 137 T CA -0.221 61.900 62.100 0.034 0.000 1.014 137 T CB 1.203 70.332 68.868 0.435 0.000 1.293 137 T HN 0.570 nan 8.240 nan 0.000 0.554 138 H N -0.948 118.162 119.070 0.067 0.000 2.966 138 H HA 0.681 5.253 4.556 0.027 0.000 0.330 138 H C -1.119 174.080 175.328 -0.216 0.000 1.292 138 H CA -0.606 55.380 56.048 -0.103 0.000 1.127 138 H CB 2.039 31.613 29.762 -0.314 0.000 1.863 138 H HN 0.620 nan 8.280 nan 0.000 0.543 139 T N 1.080 115.552 114.554 -0.138 0.000 3.032 139 T HA 0.383 4.749 4.350 0.027 0.000 0.312 139 T C -1.301 173.278 174.700 -0.201 0.000 1.078 139 T CA -0.717 61.262 62.100 -0.201 0.000 1.028 139 T CB 0.120 69.023 68.868 0.059 0.000 1.091 139 T HN 0.270 nan 8.240 nan 0.000 0.457 140 F N 3.728 123.623 119.950 -0.092 0.000 2.629 140 F HA 0.254 4.797 4.527 0.028 0.000 0.377 140 F C 1.846 177.620 175.800 -0.044 0.000 1.101 140 F CA -0.200 57.740 58.000 -0.100 0.000 1.301 140 F CB 0.189 39.153 39.000 -0.060 0.000 1.062 140 F HN 0.576 nan 8.300 nan 0.000 0.583 141 T N -0.332 114.310 114.554 0.146 0.000 2.913 141 T HA 0.570 4.936 4.350 0.027 0.000 0.287 141 T C 1.096 175.889 174.700 0.155 0.000 1.008 141 T CA -0.437 61.759 62.100 0.161 0.000 1.067 141 T CB 1.538 70.469 68.868 0.104 0.000 0.996 141 T HN 0.669 nan 8.240 nan 0.000 0.513 142 A N 1.828 124.751 122.820 0.172 0.000 1.917 142 A HA -0.164 4.172 4.320 0.027 0.000 0.219 142 A C 2.273 179.891 177.584 0.056 0.000 1.182 142 A CA 1.959 54.059 52.037 0.105 0.000 0.633 142 A CB -0.974 18.085 19.000 0.100 0.000 0.819 142 A HN 0.930 nan 8.150 nan 0.000 0.448 143 Q N -1.165 118.670 119.800 0.059 0.000 2.269 143 Q HA 0.413 4.769 4.340 0.027 0.000 0.201 143 Q C 1.283 177.280 176.000 -0.005 0.000 0.946 143 Q CA 0.621 56.439 55.803 0.025 0.000 0.877 143 Q CB -0.476 28.280 28.738 0.029 0.000 0.963 143 Q HN 0.989 nan 8.270 nan 0.000 0.472 144 G N 0.475 109.271 108.800 -0.007 0.000 2.593 144 G HA2 -0.260 3.716 3.960 0.027 0.000 0.237 144 G HA3 -0.260 3.716 3.960 0.027 0.000 0.237 144 G C -0.456 174.420 174.900 -0.040 0.000 1.312 144 G CA -0.350 44.721 45.100 -0.047 0.000 0.896 144 G HN 0.224 nan 8.290 nan 0.000 0.574 145 S N 1.885 117.549 115.700 -0.060 0.000 2.498 145 S HA 0.393 4.879 4.470 0.027 0.000 0.281 145 S C 0.960 175.510 174.600 -0.083 0.000 1.265 145 S CA 0.835 58.990 58.200 -0.075 0.000 1.071 145 S CB 0.880 64.025 63.200 -0.091 0.000 0.894 145 S HN 0.860 nan 8.310 nan 0.000 0.491 146 D N 2.175 122.525 120.400 -0.084 0.000 2.500 146 D HA 0.165 4.821 4.640 0.027 0.000 0.218 146 D C -0.030 176.221 176.300 -0.082 0.000 1.140 146 D CA 0.041 54.000 54.000 -0.068 0.000 0.830 146 D CB 0.029 40.807 40.800 -0.037 0.000 1.055 146 D HN 0.372 nan 8.370 nan 0.000 0.512 147 L N 0.345 121.489 121.223 -0.132 0.000 2.388 147 L HA 0.502 4.858 4.340 0.027 0.000 0.264 147 L C -0.875 175.876 176.870 -0.200 0.000 0.998 147 L CA -0.886 53.875 54.840 -0.132 0.000 0.817 147 L CB 2.587 44.556 42.059 -0.150 0.000 1.338 147 L HN -0.041 nan 8.230 nan 0.000 0.414 148 H N 0.138 119.150 119.070 -0.098 0.000 2.690 148 H HA 0.330 4.902 4.556 0.027 0.000 0.368 148 H C -1.339 173.965 175.328 -0.039 0.000 1.150 148 H CA -0.955 55.055 56.048 -0.063 0.000 1.174 148 H CB 1.861 31.640 29.762 0.029 0.000 1.684 148 H HN 0.487 nan 8.280 nan 0.000 0.538 149 W N 2.032 123.489 121.300 0.262 0.000 2.170 149 W HA 0.066 4.742 4.660 0.027 0.000 0.336 149 W C 1.084 177.687 176.519 0.141 0.000 1.283 149 W CA -0.108 57.342 57.345 0.176 0.000 1.224 149 W CB 0.419 29.964 29.460 0.142 0.000 1.132 149 W HN 0.401 nan 8.180 nan 0.000 0.571 150 H N 1.815 121.093 119.070 0.347 0.000 2.620 150 H HA 0.301 4.873 4.556 0.027 0.000 0.313 150 H C 0.316 175.730 175.328 0.144 0.000 1.075 150 H CA 0.268 56.428 56.048 0.186 0.000 1.397 150 H CB 0.639 30.488 29.762 0.146 0.000 1.446 150 H HN 0.614 nan 8.280 nan 0.000 0.493 151 G N 2.929 111.768 108.800 0.065 0.000 2.642 151 G HA2 0.180 4.156 3.960 0.027 0.000 0.291 151 G HA3 0.180 4.156 3.960 0.027 0.000 0.291 151 G C -0.714 174.294 174.900 0.181 0.000 1.345 151 G CA -0.616 44.554 45.100 0.117 0.000 1.043 151 G HN 0.667 nan 8.290 nan 0.000 0.528 152 E N -0.052 120.231 120.200 0.139 0.000 2.174 152 E HA 0.244 4.610 4.350 0.027 0.000 0.282 152 E C -0.182 176.493 176.600 0.125 0.000 0.992 152 E CA -0.550 55.939 56.400 0.148 0.000 0.803 152 E CB 0.860 30.652 29.700 0.154 0.000 1.090 152 E HN 0.312 nan 8.360 nan 0.000 0.396 153 K N 3.305 123.777 120.400 0.121 0.000 2.484 153 K HA -0.086 4.250 4.320 0.027 0.000 0.280 153 K C -0.384 176.274 176.600 0.097 0.000 1.013 153 K CA 0.123 56.467 56.287 0.094 0.000 1.029 153 K CB 0.397 32.950 32.500 0.089 0.000 0.902 153 K HN 0.443 nan 8.250 nan 0.000 0.481 154 D N 3.041 123.499 120.400 0.096 0.000 2.255 154 D HA 0.015 4.671 4.640 0.027 0.000 0.249 154 D C 0.844 177.186 176.300 0.069 0.000 1.078 154 D CA -0.291 53.769 54.000 0.101 0.000 0.896 154 D CB 1.190 42.061 40.800 0.118 0.000 1.194 154 D HN 0.549 nan 8.370 nan 0.000 0.429 155 K N 2.325 122.763 120.400 0.063 0.000 2.362 155 K HA -0.166 4.171 4.320 0.027 0.000 0.200 155 K C 0.992 177.613 176.600 0.035 0.000 1.046 155 K CA 0.683 56.998 56.287 0.046 0.000 0.952 155 K CB -0.153 32.371 32.500 0.041 0.000 0.753 155 K HN 0.208 nan 8.250 nan 0.000 0.466 156 N N 1.071 119.791 118.700 0.034 0.000 2.449 156 N HA 0.068 4.824 4.740 0.027 0.000 0.191 156 N C -0.579 174.942 175.510 0.018 0.000 1.161 156 N CA 0.094 53.157 53.050 0.022 0.000 0.863 156 N CB 0.291 38.786 38.487 0.015 0.000 0.980 156 N HN 0.419 nan 8.380 nan 0.000 0.458 157 A N -1.155 121.680 122.820 0.026 0.000 2.281 157 A HA 0.727 5.063 4.320 0.027 0.000 0.329 157 A C 0.624 178.221 177.584 0.022 0.000 1.122 157 A CA -0.402 51.648 52.037 0.022 0.000 0.850 157 A CB 0.317 19.335 19.000 0.029 0.000 1.207 157 A HN 0.204 nan 8.150 nan 0.000 0.495 158 G N -0.360 108.452 108.800 0.019 0.000 2.441 158 G HA2 0.350 4.326 3.960 0.027 0.000 0.243 158 G HA3 0.350 4.326 3.960 0.027 0.000 0.243 158 G C 0.869 175.783 174.900 0.023 0.000 1.281 158 G CA 0.098 45.209 45.100 0.019 0.000 0.854 158 G HN 0.952 nan 8.290 nan 0.000 0.560 159 I N 1.679 122.262 120.570 0.022 0.000 2.208 159 I HA -0.157 4.030 4.170 0.027 0.000 0.245 159 I C 2.025 178.158 176.117 0.026 0.000 1.097 159 I CA 1.241 62.555 61.300 0.024 0.000 1.363 159 I CB 0.104 38.116 38.000 0.020 0.000 1.051 159 I HN 0.470 nan 8.210 nan 0.000 0.413 160 L N 0.340 121.577 121.223 0.023 0.000 2.395 160 L HA -0.007 4.350 4.340 0.027 0.000 0.218 160 L C 0.190 177.078 176.870 0.029 0.000 1.130 160 L CA -0.030 54.825 54.840 0.025 0.000 0.826 160 L CB -0.724 41.347 42.059 0.021 0.000 0.941 160 L HN 0.197 nan 8.230 nan 0.000 0.451 161 D N 1.275 121.693 120.400 0.029 0.000 2.414 161 D HA 0.255 4.911 4.640 0.027 0.000 0.242 161 D C 0.407 176.730 176.300 0.039 0.000 1.129 161 D CA 0.178 54.196 54.000 0.029 0.000 0.885 161 D CB 1.037 41.851 40.800 0.024 0.000 1.198 161 D HN 0.070 nan 8.370 nan 0.000 0.437 162 A N 1.569 124.413 122.820 0.040 0.000 2.366 162 A HA 0.543 4.879 4.320 0.027 0.000 0.249 162 A C 0.982 178.588 177.584 0.037 0.000 1.084 162 A CA -0.013 52.059 52.037 0.057 0.000 0.794 162 A CB 0.128 19.163 19.000 0.058 0.000 1.034 162 A HN 0.508 nan 8.150 nan 0.000 0.491 163 G N 0.750 109.589 108.800 0.064 0.000 2.554 163 G HA2 0.445 4.422 3.960 0.027 0.000 0.238 163 G HA3 0.445 4.422 3.960 0.027 0.000 0.238 163 G C -1.886 172.883 174.900 -0.219 0.000 1.259 163 G CA -0.524 44.554 45.100 -0.036 0.000 0.843 163 G HN 0.683 nan 8.290 nan 0.000 0.582 164 P HA 0.476 nan 4.420 nan 0.000 0.282 164 P C -0.264 176.872 177.300 -0.274 0.000 1.287 164 P CA -0.304 62.696 63.100 -0.168 0.000 0.792 164 P CB 1.234 32.906 31.700 -0.047 0.000 1.163 165 A N -0.297 122.376 122.820 -0.245 0.000 2.264 165 A HA 0.673 5.009 4.320 0.027 0.000 0.304 165 A C 0.153 177.685 177.584 -0.087 0.000 1.100 165 A CA -0.200 51.661 52.037 -0.293 0.000 0.839 165 A CB 0.435 18.903 19.000 -0.887 0.000 1.121 165 A HN 0.609 nan 8.150 nan 0.000 0.496 166 T N -1.757 112.830 114.554 0.056 0.000 2.787 166 T HA 0.629 4.995 4.350 0.027 0.000 0.297 166 T C 0.336 175.216 174.700 0.300 0.000 1.221 166 T CA 1.159 63.354 62.100 0.159 0.000 1.006 166 T CB 0.793 69.736 68.868 0.125 0.000 1.328 166 T HN 2.684 nan 8.240 nan 0.000 0.509 167 G N 1.101 110.057 108.800 0.260 0.000 2.569 167 G HA2 0.231 4.207 3.960 0.027 0.000 0.259 167 G HA3 0.231 4.207 3.960 0.027 0.000 0.259 167 G C 0.238 175.358 174.900 0.366 0.000 1.263 167 G CA 0.046 45.347 45.100 0.335 0.000 0.928 167 G HN 1.793 nan 8.290 nan 0.000 0.572 168 A N -2.086 120.983 122.820 0.415 0.000 3.045 168 A HA 0.632 4.968 4.320 0.027 0.000 0.244 168 A C 1.249 178.990 177.584 0.261 0.000 0.917 168 A CA 0.934 53.141 52.037 0.282 0.000 1.075 168 A CB 0.348 19.431 19.000 0.139 0.000 1.202 168 A HN 1.555 nan 8.150 nan 0.000 0.486 169 L N 0.551 121.854 121.223 0.134 0.000 2.083 169 L HA 0.049 4.406 4.340 0.027 0.000 0.209 169 L C -0.931 175.921 176.870 -0.030 0.000 1.083 169 L CA 2.282 57.045 54.840 -0.129 0.000 0.752 169 L CB -0.743 40.956 42.059 -0.599 0.000 0.899 169 L HN 0.263 nan 8.230 nan 0.000 0.433 170 P HA -0.184 nan 4.420 nan 0.000 0.225 170 P C 0.371 177.748 177.300 0.128 0.000 1.148 170 P CA 0.704 63.791 63.100 -0.022 0.000 0.779 170 P CB -0.248 31.394 31.700 -0.098 0.000 0.780 171 F N 1.663 121.645 119.950 0.054 0.000 2.670 171 F HA 0.155 4.698 4.527 0.027 0.000 0.345 171 F C 0.189 176.069 175.800 0.133 0.000 1.303 171 F CA -0.082 57.997 58.000 0.131 0.000 1.172 171 F CB -1.055 38.033 39.000 0.146 0.000 1.602 171 F HN -0.165 nan 8.300 nan 0.000 0.679 172 D N 4.663 125.012 120.400 -0.085 0.000 2.966 172 D HA 0.492 5.149 4.640 0.027 0.000 0.222 172 D C -1.516 174.620 176.300 -0.273 0.000 1.292 172 D CA -0.366 53.572 54.000 -0.103 0.000 0.907 172 D CB 1.160 41.970 40.800 0.018 0.000 1.621 172 D HN 0.341 nan 8.370 nan 0.000 0.557 173 I N 1.959 122.245 120.570 -0.473 0.000 2.785 173 I HA 0.614 4.800 4.170 0.027 0.000 0.293 173 I C -0.907 174.625 176.117 -0.975 0.000 1.446 173 I CA -0.760 60.157 61.300 -0.638 0.000 1.028 173 I CB 1.818 39.289 38.000 -0.881 0.000 1.349 173 I HN 0.615 nan 8.210 nan 0.000 0.438 174 A N 8.310 130.500 122.820 -1.050 0.000 2.511 174 A HA 0.474 4.810 4.320 0.027 0.000 0.242 174 A C -2.536 174.684 177.584 -0.608 0.000 1.069 174 A CA -0.634 50.616 52.037 -1.312 0.000 0.763 174 A CB -0.508 17.739 19.000 -1.255 0.000 1.001 174 A HN 0.374 nan 8.150 nan 0.000 0.498 175 P HA 0.404 nan 4.420 nan 0.000 0.279 175 P C -1.064 176.148 177.300 -0.146 0.000 1.252 175 P CA -0.110 62.854 63.100 -0.228 0.000 0.811 175 P CB 0.787 32.366 31.700 -0.203 0.000 1.035 176 F N 1.016 120.801 119.950 -0.274 0.000 2.902 176 F HA 0.312 4.855 4.527 0.026 0.000 0.368 176 F C -1.021 174.767 175.800 -0.021 0.000 1.202 176 F CA -0.009 57.951 58.000 -0.066 0.000 1.109 176 F CB 1.008 40.079 39.000 0.119 0.000 1.418 176 F HN 0.075 nan 8.300 nan 0.000 0.527 177 T N 6.439 120.795 114.554 -0.330 0.000 2.847 177 T HA 0.649 5.015 4.350 0.027 0.000 0.291 177 T C -1.036 173.647 174.700 -0.029 0.000 0.998 177 T CA -0.444 61.561 62.100 -0.159 0.000 0.967 177 T CB 0.915 69.597 68.868 -0.310 0.000 0.954 177 T HN 0.437 nan 8.240 nan 0.000 0.441 178 F N 0.755 120.749 119.950 0.074 0.000 2.713 178 F HA 0.797 5.340 4.527 0.026 0.000 0.311 178 F C -2.088 173.844 175.800 0.220 0.000 1.141 178 F CA -1.637 56.501 58.000 0.229 0.000 0.939 178 F CB 1.097 40.251 39.000 0.256 0.000 1.325 178 F HN 0.328 nan 8.300 nan 0.000 0.453 179 I N 2.910 123.697 120.570 0.362 0.000 2.404 179 I HA 0.553 4.739 4.170 0.027 0.000 0.293 179 I C -1.052 175.172 176.117 0.178 0.000 0.992 179 I CA -1.324 60.062 61.300 0.143 0.000 1.149 179 I CB 1.897 40.022 38.000 0.208 0.000 1.315 179 I HN 0.625 nan 8.210 nan 0.000 0.446 180 V N 6.255 126.226 119.914 0.095 0.000 2.513 180 V HA 0.372 4.508 4.120 0.027 0.000 0.299 180 V C -0.667 175.545 176.094 0.197 0.000 1.035 180 V CA -0.390 62.020 62.300 0.182 0.000 0.889 180 V CB 2.031 33.981 31.823 0.210 0.000 0.988 180 V HN 0.868 nan 8.190 nan 0.000 0.440 181 D N 2.954 123.463 120.400 0.182 0.000 2.466 181 D HA 0.201 4.858 4.640 0.027 0.000 0.262 181 D C 1.089 177.524 176.300 0.225 0.000 1.177 181 D CA 0.360 54.464 54.000 0.173 0.000 1.035 181 D CB 0.836 41.710 40.800 0.124 0.000 1.105 181 D HN 0.577 nan 8.370 nan 0.000 0.551 182 T N -3.420 111.263 114.554 0.215 0.000 3.160 182 T HA -0.030 4.337 4.350 0.027 0.000 0.257 182 T C 0.761 175.565 174.700 0.174 0.000 1.147 182 T CA 0.291 62.523 62.100 0.220 0.000 1.064 182 T CB -0.204 68.798 68.868 0.224 0.000 0.949 182 T HN 0.312 nan 8.240 nan 0.000 0.526 183 E N 1.174 121.474 120.200 0.167 0.000 2.489 183 E HA 0.227 4.594 4.350 0.027 0.000 0.193 183 E C 1.638 178.333 176.600 0.157 0.000 1.057 183 E CA 0.379 56.868 56.400 0.148 0.000 0.866 183 E CB -0.380 29.407 29.700 0.144 0.000 0.916 183 E HN 0.718 nan 8.360 nan 0.000 0.500 184 G N 1.827 110.736 108.800 0.181 0.000 2.179 184 G HA2 -0.266 3.710 3.960 0.027 0.000 0.257 184 G HA3 -0.266 3.710 3.960 0.027 0.000 0.257 184 G C 0.013 175.060 174.900 0.245 0.000 1.010 184 G CA 0.225 45.444 45.100 0.199 0.000 0.736 184 G HN 0.168 nan 8.290 nan 0.000 0.513 185 E N -0.559 119.794 120.200 0.255 0.000 2.266 185 E HA 0.396 4.762 4.350 0.027 0.000 0.277 185 E C -0.231 176.581 176.600 0.353 0.000 1.018 185 E CA -0.804 55.786 56.400 0.317 0.000 0.840 185 E CB 0.740 30.649 29.700 0.348 0.000 1.082 185 E HN 0.239 nan 8.360 nan 0.000 0.395 186 Y N 1.811 122.208 120.300 0.163 0.000 2.465 186 Y HA 0.026 4.592 4.550 0.027 0.000 0.331 186 Y C 1.472 177.428 175.900 0.093 0.000 1.102 186 Y CA 0.175 58.391 58.100 0.193 0.000 1.358 186 Y CB 0.437 38.955 38.460 0.097 0.000 1.213 186 Y HN 0.213 nan 8.280 nan 0.000 0.525 187 R N 1.896 122.516 120.500 0.200 0.000 2.476 187 R HA 0.104 4.460 4.340 0.027 0.000 0.276 187 R C -1.266 175.065 176.300 0.051 0.000 0.941 187 R CA -0.206 55.878 56.100 -0.026 0.000 1.088 187 R CB 0.299 30.511 30.300 -0.146 0.000 1.216 187 R HN 0.803 nan 8.270 nan 0.000 0.533 188 W N 0.125 121.448 121.300 0.038 0.000 3.700 188 W HA 0.338 5.014 4.660 0.027 0.000 0.279 188 W C -2.063 174.655 176.519 0.331 0.000 1.270 188 W CA -1.295 56.107 57.345 0.094 0.000 1.216 188 W CB 0.801 30.308 29.460 0.078 0.000 1.292 188 W HN -0.055 nan 8.180 nan 0.000 0.557 189 W N 8.517 129.426 121.300 -0.652 0.000 2.968 189 W HA 0.515 5.191 4.660 0.026 0.000 0.337 189 W C -2.015 173.822 176.519 -1.137 0.000 1.060 189 W CA -1.059 55.910 57.345 -0.626 0.000 1.240 189 W CB 1.572 30.840 29.460 -0.320 0.000 1.370 189 W HN 0.320 nan 8.180 nan 0.000 0.459 190 L N 6.909 127.167 121.223 -1.609 0.000 2.268 190 L HA 0.210 4.567 4.340 0.027 0.000 0.289 190 L C 0.490 176.560 176.870 -1.334 0.000 1.064 190 L CA 0.233 54.272 54.840 -1.334 0.000 0.824 190 L CB 0.194 41.676 42.059 -0.961 0.000 1.202 190 L HN 0.333 nan 8.230 nan 0.000 0.433 191 D N 3.073 122.952 120.400 -0.869 0.000 2.648 191 D HA -0.122 4.535 4.640 0.027 0.000 0.229 191 D C 0.827 176.865 176.300 -0.437 0.000 1.119 191 D CA 0.641 54.361 54.000 -0.468 0.000 0.850 191 D CB 0.945 41.606 40.800 -0.233 0.000 1.169 191 D HN 0.681 nan 8.370 nan 0.000 0.489 192 Q N 1.987 121.644 119.800 -0.239 0.000 2.224 192 Q HA -0.136 4.220 4.340 0.027 0.000 0.203 192 Q C 0.790 176.786 176.000 -0.007 0.000 0.970 192 Q CA 1.057 56.796 55.803 -0.107 0.000 0.865 192 Q CB 0.223 29.042 28.738 0.136 0.000 0.922 192 Q HN 0.509 nan 8.270 nan 0.000 0.445 193 D N -0.404 119.973 120.400 -0.038 0.000 2.371 193 D HA -0.061 4.595 4.640 0.027 0.000 0.221 193 D C 1.432 177.635 176.300 -0.160 0.000 0.986 193 D CA 0.703 54.678 54.000 -0.042 0.000 0.899 193 D CB -0.085 40.689 40.800 -0.043 0.000 0.902 193 D HN 0.156 nan 8.370 nan 0.000 0.530 194 T N 0.000 114.359 114.554 -0.325 0.000 2.635 194 T HA -0.157 4.209 4.350 0.027 0.000 0.267 194 T C 1.227 175.525 174.700 -0.670 0.000 1.040 194 T CA 1.142 62.876 62.100 -0.610 0.000 1.156 194 T CB -0.147 68.135 68.868 -0.977 0.000 0.863 194 T HN 0.160 nan 8.240 nan 0.000 0.430 195 F N -1.875 117.947 119.950 -0.213 0.000 2.740 195 F HA 0.437 4.980 4.527 0.027 0.000 0.304 195 F C 0.313 176.081 175.800 -0.053 0.000 1.098 195 F CA -1.412 56.446 58.000 -0.236 0.000 1.258 195 F CB 0.182 38.937 39.000 -0.409 0.000 1.061 195 F HN 0.075 nan 8.300 nan 0.000 0.598 196 Y N 0.589 120.902 120.300 0.021 0.000 2.468 196 Y HA 0.545 5.112 4.550 0.027 0.000 0.342 196 Y C -1.190 174.738 175.900 0.048 0.000 1.021 196 Y CA -1.348 56.767 58.100 0.024 0.000 1.079 196 Y CB 1.371 39.822 38.460 -0.015 0.000 1.226 196 Y HN -0.135 nan 8.280 nan 0.000 0.460 197 D N 2.730 122.836 120.400 -0.489 0.000 2.319 197 D HA 0.233 4.889 4.640 0.027 0.000 0.237 197 D C 0.220 176.261 176.300 -0.431 0.000 1.353 197 D CA -0.033 53.830 54.000 -0.228 0.000 0.992 197 D CB 1.054 41.780 40.800 -0.122 0.000 1.368 197 D HN 0.854 nan 8.370 nan 0.000 0.564 198 G N 2.216 110.934 108.800 -0.136 0.000 2.813 198 G HA2 -0.086 3.891 3.960 0.027 0.000 0.209 198 G HA3 -0.086 3.891 3.960 0.027 0.000 0.209 198 G C 1.329 176.290 174.900 0.102 0.000 1.150 198 G CA 0.100 45.190 45.100 -0.017 0.000 0.785 198 G HN 0.355 nan 8.290 nan 0.000 0.535 199 R N -0.462 120.101 120.500 0.106 0.000 2.156 199 R HA 0.110 4.466 4.340 0.027 0.000 0.207 199 R C 0.379 176.679 176.300 0.001 0.000 1.040 199 R CA 0.015 56.149 56.100 0.056 0.000 1.013 199 R CB 0.075 30.399 30.300 0.039 0.000 0.931 199 R HN 0.193 nan 8.270 nan 0.000 0.465 200 D N 0.347 120.730 120.400 -0.029 0.000 2.358 200 D HA 0.062 4.718 4.640 0.027 0.000 0.244 200 D C -0.083 176.182 176.300 -0.058 0.000 1.163 200 D CA 0.113 54.088 54.000 -0.042 0.000 0.945 200 D CB 0.855 41.625 40.800 -0.049 0.000 1.152 200 D HN -0.148 nan 8.370 nan 0.000 0.451 201 R N 0.908 121.381 120.500 -0.044 0.000 2.935 201 R HA 0.163 4.520 4.340 0.027 0.000 0.354 201 R C -0.681 175.595 176.300 -0.041 0.000 1.206 201 R CA -0.360 55.712 56.100 -0.047 0.000 1.082 201 R CB 0.335 30.617 30.300 -0.029 0.000 1.431 201 R HN 0.170 nan 8.270 nan 0.000 0.582 202 D N 0.766 121.137 120.400 -0.049 0.000 2.441 202 D HA 0.090 4.747 4.640 0.027 0.000 0.221 202 D C 1.067 177.340 176.300 -0.045 0.000 1.156 202 D CA -0.247 53.734 54.000 -0.032 0.000 0.896 202 D CB 0.528 41.311 40.800 -0.029 0.000 1.028 202 D HN 0.169 nan 8.370 nan 0.000 0.509 203 I N 2.732 123.289 120.570 -0.022 0.000 2.502 203 I HA -0.309 3.877 4.170 0.027 0.000 0.258 203 I C 1.751 177.892 176.117 0.040 0.000 1.172 203 I CA 0.549 61.841 61.300 -0.014 0.000 1.430 203 I CB -0.130 37.858 38.000 -0.019 0.000 1.086 203 I HN 0.395 nan 8.210 nan 0.000 0.440 204 N N 1.211 119.941 118.700 0.049 0.000 2.364 204 N HA -0.131 4.625 4.740 0.027 0.000 0.183 204 N C 0.899 176.316 175.510 -0.154 0.000 1.022 204 N CA 1.121 54.160 53.050 -0.018 0.000 0.883 204 N CB -0.053 38.445 38.487 0.018 0.000 0.965 204 N HN 0.463 nan 8.380 nan 0.000 0.438 205 K N 0.365 120.709 120.400 -0.092 0.000 2.699 205 K HA 0.231 4.568 4.320 0.027 0.000 0.210 205 K C -0.088 176.386 176.600 -0.210 0.000 1.076 205 K CA -0.251 55.971 56.287 -0.108 0.000 1.109 205 K CB 0.804 33.227 32.500 -0.127 0.000 0.862 205 K HN -0.099 nan 8.250 nan 0.000 0.470 206 R N -0.139 120.310 120.500 -0.086 0.000 2.912 206 R HA 0.673 5.029 4.340 0.027 0.000 0.262 206 R C 0.298 176.697 176.300 0.164 0.000 1.057 206 R CA -0.501 55.565 56.100 -0.056 0.000 0.981 206 R CB 1.697 31.950 30.300 -0.079 0.000 1.201 206 R HN 0.328 nan 8.270 nan 0.000 0.484 207 G N -0.020 108.929 108.800 0.247 0.000 2.318 207 G HA2 -0.156 3.820 3.960 0.027 0.000 0.367 207 G HA3 -0.156 3.820 3.960 0.027 0.000 0.367 207 G C -1.814 173.182 174.900 0.161 0.000 1.260 207 G CA -0.746 44.484 45.100 0.217 0.000 1.055 207 G HN 0.461 nan 8.290 nan 0.000 0.484 208 Y N 0.253 120.540 120.300 -0.022 0.000 2.526 208 Y HA 0.559 5.125 4.550 0.027 0.000 0.328 208 Y C 0.401 176.225 175.900 -0.127 0.000 0.995 208 Y CA -1.118 56.840 58.100 -0.237 0.000 1.304 208 Y CB 1.010 39.184 38.460 -0.476 0.000 1.096 208 Y HN 0.691 nan 8.280 nan 0.000 0.499 209 L N 6.447 127.821 121.223 0.251 0.000 2.584 209 L HA 0.194 4.550 4.340 0.027 0.000 0.272 209 L C -0.989 176.078 176.870 0.329 0.000 1.195 209 L CA 1.291 56.289 54.840 0.263 0.000 0.920 209 L CB -0.278 41.896 42.059 0.191 0.000 1.173 209 L HN 0.727 nan 8.230 nan 0.000 0.489 210 M N 3.165 122.871 119.600 0.177 0.000 2.773 210 M HA 0.403 4.899 4.480 0.027 0.000 0.270 210 M C 0.668 177.088 176.300 0.200 0.000 1.238 210 M CA -0.340 55.013 55.300 0.087 0.000 0.832 210 M CB 2.135 34.554 32.600 -0.301 0.000 1.672 210 M HN 0.548 nan 8.290 nan 0.000 0.480 211 G N 1.830 110.822 108.800 0.320 0.000 2.295 211 G HA2 -0.214 3.762 3.960 0.027 0.000 0.287 211 G HA3 -0.214 3.762 3.960 0.027 0.000 0.287 211 G C -0.376 174.684 174.900 0.266 0.000 1.055 211 G CA -0.110 45.179 45.100 0.315 0.000 0.922 211 G HN 0.614 nan 8.290 nan 0.000 0.503 212 I N 1.043 121.790 120.570 0.294 0.000 2.483 212 I HA 0.212 4.398 4.170 0.027 0.000 0.291 212 I C 0.633 176.897 176.117 0.245 0.000 1.112 212 I CA 0.007 61.477 61.300 0.283 0.000 1.350 212 I CB 0.201 38.368 38.000 0.278 0.000 1.419 212 I HN 0.050 nan 8.210 nan 0.000 0.523 213 R N 5.440 126.052 120.500 0.187 0.000 2.621 213 R HA 0.354 4.711 4.340 0.027 0.000 0.292 213 R C -0.475 175.763 176.300 -0.102 0.000 0.969 213 R CA -0.990 55.138 56.100 0.047 0.000 0.887 213 R CB 1.627 31.880 30.300 -0.079 0.000 1.180 213 R HN 0.550 nan 8.270 nan 0.000 0.450 214 E N 1.359 121.382 120.200 -0.295 0.000 2.413 214 E HA 0.017 4.384 4.350 0.027 0.000 0.263 214 E C -0.185 176.110 176.600 -0.507 0.000 1.015 214 E CA 0.195 56.146 56.400 -0.749 0.000 0.916 214 E CB 0.773 30.082 29.700 -0.652 0.000 0.947 214 E HN 0.597 nan 8.360 nan 0.000 0.440 215 T N 0.770 114.994 114.554 -0.550 0.000 2.936 215 T HA 0.361 4.728 4.350 0.027 0.000 0.282 215 T C -1.974 172.536 174.700 -0.317 0.000 1.003 215 T CA -1.757 60.136 62.100 -0.346 0.000 1.005 215 T CB 1.343 70.049 68.868 -0.271 0.000 1.097 215 T HN 0.249 nan 8.240 nan 0.000 0.532 216 P HA 0.088 nan 4.420 nan 0.000 0.231 216 P C 0.913 178.101 177.300 -0.186 0.000 1.158 216 P CA 0.655 63.642 63.100 -0.188 0.000 0.763 216 P CB 0.057 31.674 31.700 -0.138 0.000 0.805 217 R N -2.024 118.350 120.500 -0.210 0.000 2.362 217 R HA 0.308 4.665 4.340 0.027 0.000 0.227 217 R C 1.086 177.240 176.300 -0.243 0.000 0.905 217 R CA 0.565 56.554 56.100 -0.185 0.000 1.067 217 R CB -0.033 30.181 30.300 -0.144 0.000 1.078 217 R HN 0.091 nan 8.270 nan 0.000 0.516 218 G N 1.671 110.260 108.800 -0.352 0.000 2.137 218 G HA2 -0.305 3.671 3.960 0.027 0.000 0.237 218 G HA3 -0.305 3.671 3.960 0.027 0.000 0.237 218 G C 0.257 174.821 174.900 -0.560 0.000 1.002 218 G CA 0.606 45.426 45.100 -0.466 0.000 0.702 218 G HN 0.441 nan 8.290 nan 0.000 0.515 219 T N -2.300 111.919 114.554 -0.559 0.000 2.870 219 T HA 0.843 5.210 4.350 0.027 0.000 0.277 219 T C -0.295 173.884 174.700 -0.868 0.000 1.000 219 T CA -0.970 60.837 62.100 -0.488 0.000 0.982 219 T CB 2.102 70.840 68.868 -0.217 0.000 1.249 219 T HN 0.512 nan 8.240 nan 0.000 0.589 220 F N 0.271 119.904 119.950 -0.528 0.000 2.565 220 F HA 0.579 5.122 4.527 0.026 0.000 0.313 220 F C 0.625 176.186 175.800 -0.400 0.000 1.091 220 F CA -0.935 56.730 58.000 -0.558 0.000 0.915 220 F CB 2.571 41.050 39.000 -0.868 0.000 1.208 220 F HN 0.889 nan 8.300 nan 0.000 0.453 221 T N -0.075 114.486 114.554 0.010 0.000 2.925 221 T HA 0.935 5.301 4.350 0.027 0.000 0.285 221 T C -0.571 174.286 174.700 0.262 0.000 1.021 221 T CA -0.703 61.500 62.100 0.172 0.000 1.042 221 T CB 1.899 70.847 68.868 0.133 0.000 1.037 221 T HN 0.953 nan 8.240 nan 0.000 0.481 222 A N 1.172 124.212 122.820 0.366 0.000 2.609 222 A HA 0.832 5.168 4.320 0.027 0.000 0.291 222 A C -0.566 177.230 177.584 0.353 0.000 1.096 222 A CA -0.689 51.551 52.037 0.338 0.000 0.684 222 A CB 1.474 20.689 19.000 0.357 0.000 1.282 222 A HN 1.822 nan 8.150 nan 0.000 0.412 223 V N -1.539 118.542 119.914 0.277 0.000 2.864 223 V HA 0.913 5.049 4.120 0.027 0.000 0.314 223 V C -0.675 175.575 176.094 0.259 0.000 1.073 223 V CA -0.536 61.934 62.300 0.284 0.000 0.956 223 V CB 1.636 33.583 31.823 0.207 0.000 1.023 223 V HN 1.114 nan 8.190 nan 0.000 0.435 224 Q N 1.558 121.548 119.800 0.315 0.000 2.418 224 Q HA 0.493 4.849 4.340 0.027 0.000 0.240 224 Q C 0.419 176.608 176.000 0.315 0.000 0.859 224 Q CA 0.396 56.374 55.803 0.293 0.000 0.916 224 Q CB 1.518 30.419 28.738 0.272 0.000 1.448 224 Q HN 1.945 nan 8.270 nan 0.000 0.439 225 G N 3.228 112.197 108.800 0.281 0.000 2.686 225 G HA2 -0.375 3.601 3.960 0.027 0.000 0.329 225 G HA3 -0.375 3.601 3.960 0.027 0.000 0.329 225 G C 0.315 175.408 174.900 0.321 0.000 1.187 225 G CA 0.842 46.116 45.100 0.290 0.000 0.965 225 G HN 0.593 nan 8.290 nan 0.000 0.549 226 Q N 1.921 121.946 119.800 0.375 0.000 2.219 226 Q HA 0.280 4.636 4.340 0.027 0.000 0.209 226 Q C 0.596 176.752 176.000 0.261 0.000 0.854 226 Q CA 0.497 56.514 55.803 0.358 0.000 0.960 226 Q CB 0.395 29.368 28.738 0.392 0.000 1.116 226 Q HN 0.824 nan 8.270 nan 0.000 0.500 227 H N -0.254 118.874 119.070 0.096 0.000 2.821 227 H HA 0.416 4.988 4.556 0.027 0.000 0.373 227 H C -0.658 174.589 175.328 -0.135 0.000 1.165 227 H CA -0.856 55.119 56.048 -0.122 0.000 1.154 227 H CB 2.183 31.727 29.762 -0.363 0.000 1.765 227 H HN 0.136 nan 8.280 nan 0.000 0.549 228 W N 1.832 122.949 121.300 -0.305 0.000 2.781 228 W HA 0.560 5.236 4.660 0.027 0.000 0.345 228 W C -2.260 174.009 176.519 -0.417 0.000 1.085 228 W CA -0.998 56.202 57.345 -0.243 0.000 1.198 228 W CB 0.602 30.038 29.460 -0.040 0.000 1.423 228 W HN 0.510 nan 8.180 nan 0.000 0.532 229 Y N 0.510 120.983 120.300 0.287 0.000 2.609 229 Y HA 0.439 5.005 4.550 0.027 0.000 0.342 229 Y C -0.538 175.546 175.900 0.305 0.000 1.058 229 Y CA -1.245 56.932 58.100 0.129 0.000 1.055 229 Y CB 2.498 40.935 38.460 -0.037 0.000 1.292 229 Y HN 0.507 nan 8.280 nan 0.000 0.476 230 E N 2.029 122.492 120.200 0.437 0.000 2.256 230 E HA 0.584 4.950 4.350 0.027 0.000 0.268 230 E C -1.923 174.927 176.600 0.415 0.000 0.877 230 E CA -0.649 55.959 56.400 0.348 0.000 0.757 230 E CB 1.666 31.505 29.700 0.233 0.000 1.183 230 E HN 0.493 nan 8.360 nan 0.000 0.418 231 F N 1.327 121.446 119.950 0.281 0.000 2.664 231 F HA 0.684 5.227 4.527 0.027 0.000 0.317 231 F C -1.194 174.746 175.800 0.233 0.000 1.108 231 F CA -0.989 57.159 58.000 0.248 0.000 0.957 231 F CB 1.080 40.270 39.000 0.317 0.000 1.365 231 F HN 0.319 nan 8.300 nan 0.000 0.475 232 D N 0.416 121.033 120.400 0.362 0.000 2.585 232 D HA 0.291 4.947 4.640 0.027 0.000 0.254 232 D C 0.405 176.928 176.300 0.372 0.000 1.067 232 D CA -0.806 53.340 54.000 0.243 0.000 1.090 232 D CB 0.951 41.873 40.800 0.204 0.000 1.408 232 D HN 0.501 nan 8.370 nan 0.000 0.554 233 M N -0.250 119.456 119.600 0.176 0.000 2.630 233 M HA 0.054 4.550 4.480 0.027 0.000 0.254 233 M C 1.059 177.665 176.300 0.509 0.000 1.092 233 M CA 0.661 56.032 55.300 0.118 0.000 1.087 233 M CB -0.598 31.761 32.600 -0.401 0.000 1.453 233 M HN 0.432 nan 8.290 nan 0.000 0.509 234 M N -0.808 119.060 119.600 0.447 0.000 2.618 234 M HA 0.176 4.673 4.480 0.027 0.000 0.240 234 M C 1.229 177.758 176.300 0.383 0.000 1.123 234 M CA 0.449 55.975 55.300 0.377 0.000 1.060 234 M CB -0.984 31.710 32.600 0.157 0.000 1.535 234 M HN 0.475 nan 8.290 nan 0.000 0.507 235 G N 1.091 110.127 108.800 0.393 0.000 2.143 235 G HA2 -0.265 3.711 3.960 0.027 0.000 0.249 235 G HA3 -0.265 3.711 3.960 0.027 0.000 0.249 235 G C 0.168 175.106 174.900 0.065 0.000 0.981 235 G CA 0.276 45.515 45.100 0.232 0.000 0.665 235 G HN 0.530 nan 8.290 nan 0.000 0.528 236 Q N 0.531 120.290 119.800 -0.067 0.000 2.293 236 Q HA 0.462 4.818 4.340 0.027 0.000 0.263 236 Q C 0.416 176.417 176.000 0.002 0.000 1.002 236 Q CA -0.465 55.138 55.803 -0.334 0.000 0.910 236 Q CB 0.824 29.153 28.738 -0.682 0.000 1.185 236 Q HN 0.225 nan 8.270 nan 0.000 0.401 237 V N 7.558 127.481 119.914 0.014 0.000 2.381 237 V HA -0.039 4.097 4.120 0.027 0.000 0.257 237 V C 1.107 177.270 176.094 0.114 0.000 1.057 237 V CA 0.356 62.750 62.300 0.157 0.000 1.013 237 V CB 0.124 32.040 31.823 0.154 0.000 1.069 237 V HN 0.892 nan 8.190 nan 0.000 0.484 238 L N 3.226 124.536 121.223 0.144 0.000 2.209 238 L HA 0.232 4.588 4.340 0.027 0.000 0.207 238 L C 0.883 177.778 176.870 0.042 0.000 1.094 238 L CA 1.035 55.919 54.840 0.074 0.000 0.790 238 L CB 0.094 42.195 42.059 0.070 0.000 0.932 238 L HN 0.611 nan 8.230 nan 0.000 0.447 239 E N -0.694 119.541 120.200 0.059 0.000 2.356 239 E HA 0.308 4.674 4.350 0.027 0.000 0.275 239 E C -1.384 175.118 176.600 -0.164 0.000 0.904 239 E CA -0.527 55.790 56.400 -0.139 0.000 0.757 239 E CB 2.580 32.200 29.700 -0.135 0.000 1.232 239 E HN -0.177 nan 8.360 nan 0.000 0.442 240 D N 1.633 121.743 120.400 -0.484 0.000 2.375 240 D HA 0.166 4.822 4.640 0.027 0.000 0.241 240 D C -1.491 174.389 176.300 -0.700 0.000 1.361 240 D CA -0.329 53.435 54.000 -0.393 0.000 0.995 240 D CB 0.424 41.240 40.800 0.027 0.000 1.312 240 D HN 0.398 nan 8.370 nan 0.000 0.576 241 H N 2.079 120.703 119.070 -0.743 0.000 2.495 241 H HA 0.365 4.937 4.556 0.027 0.000 0.348 241 H C 0.106 175.065 175.328 -0.614 0.000 1.113 241 H CA -0.494 55.121 56.048 -0.722 0.000 1.195 241 H CB 1.815 30.851 29.762 -1.211 0.000 1.521 241 H HN 0.173 nan 8.280 nan 0.000 0.509 242 K N 2.417 122.591 120.400 -0.377 0.000 2.295 242 K HA 0.207 4.543 4.320 0.027 0.000 0.270 242 K C 0.369 176.901 176.600 -0.113 0.000 1.011 242 K CA -0.468 55.534 56.287 -0.474 0.000 0.953 242 K CB 1.071 33.380 32.500 -0.319 0.000 0.956 242 K HN 0.302 nan 8.250 nan 0.000 0.477 243 L N 3.866 125.077 121.223 -0.020 0.000 2.483 243 L HA 0.051 4.407 4.340 0.027 0.000 0.276 243 L C -1.865 175.082 176.870 0.129 0.000 1.213 243 L CA -1.679 53.245 54.840 0.141 0.000 0.843 243 L CB -0.153 42.010 42.059 0.173 0.000 1.107 243 L HN 0.375 nan 8.230 nan 0.000 0.487 244 P HA -0.036 nan 4.420 nan 0.000 0.266 244 P C 0.160 177.575 177.300 0.191 0.000 1.193 244 P CA -0.128 63.090 63.100 0.198 0.000 0.770 244 P CB 0.391 32.259 31.700 0.280 0.000 0.836 245 R N 1.736 122.283 120.500 0.079 0.000 2.159 245 R HA -0.087 4.269 4.340 0.027 0.000 0.237 245 R C 1.803 178.034 176.300 -0.114 0.000 1.131 245 R CA 1.841 57.935 56.100 -0.009 0.000 0.982 245 R CB -1.430 28.854 30.300 -0.026 0.000 0.868 245 R HN 0.532 nan 8.270 nan 0.000 0.453 246 G N 0.000 108.671 108.800 -0.215 0.000 2.679 246 G HA2 0.038 4.014 3.960 0.027 0.000 0.212 246 G HA3 0.038 4.014 3.960 0.027 0.000 0.212 246 G C -0.146 174.223 174.900 -0.884 0.000 1.137 246 G CA -0.004 44.724 45.100 -0.620 0.000 0.787 246 G HN 0.195 nan 8.290 nan 0.000 0.534 247 F N -0.708 119.190 119.950 -0.086 0.000 2.598 247 F HA 0.790 5.333 4.527 0.027 0.000 0.327 247 F C 0.266 176.020 175.800 -0.075 0.000 1.057 247 F CA -0.994 56.952 58.000 -0.090 0.000 0.957 247 F CB 2.167 41.140 39.000 -0.044 0.000 1.278 247 F HN 0.079 nan 8.300 nan 0.000 0.484 248 A N -0.005 122.903 122.820 0.146 0.000 2.609 248 A HA 0.656 4.992 4.320 0.027 0.000 0.291 248 A C -1.614 176.097 177.584 0.211 0.000 1.096 248 A CA -0.854 51.261 52.037 0.131 0.000 0.684 248 A CB 0.934 19.879 19.000 -0.091 0.000 1.282 248 A HN 0.795 nan 8.150 nan 0.000 0.412 249 D N -0.687 119.899 120.400 0.310 0.000 2.956 249 D HA -0.099 4.557 4.640 0.027 0.000 0.240 249 D C 0.190 176.609 176.300 0.199 0.000 1.141 249 D CA 1.479 55.653 54.000 0.291 0.000 0.820 249 D CB -1.251 39.720 40.800 0.285 0.000 0.988 249 D HN 1.303 nan 8.370 nan 0.000 0.417 250 A N 1.316 124.257 122.820 0.202 0.000 2.354 250 A HA 0.612 4.948 4.320 0.027 0.000 0.281 250 A C 0.986 178.662 177.584 0.153 0.000 1.174 250 A CA 0.573 52.703 52.037 0.154 0.000 0.828 250 A CB 0.688 19.784 19.000 0.161 0.000 1.099 250 A HN 0.414 nan 8.150 nan 0.000 0.516 251 T N -0.814 113.811 114.554 0.118 0.000 2.841 251 T HA 0.645 5.011 4.350 0.027 0.000 0.296 251 T C 0.333 175.095 174.700 0.103 0.000 1.166 251 T CA 0.105 62.250 62.100 0.074 0.000 1.007 251 T CB 0.951 69.874 68.868 0.092 0.000 1.253 251 T HN 0.971 nan 8.240 nan 0.000 0.511 252 H N -1.162 117.850 119.070 -0.097 0.000 4.843 252 H HA -0.137 4.435 4.556 0.027 0.000 0.075 252 H C 0.028 175.470 175.328 0.189 0.000 0.584 252 H CA 2.330 58.378 56.048 -0.000 0.000 1.038 252 H CB -1.013 28.767 29.762 0.029 0.000 0.452 252 H HN 0.902 nan 8.280 nan 0.000 0.765 253 E N 0.011 120.356 120.200 0.242 0.000 2.366 253 E HA 0.607 4.973 4.350 0.027 0.000 0.278 253 E C -1.361 175.298 176.600 0.098 0.000 0.923 253 E CA -0.102 56.420 56.400 0.204 0.000 0.761 253 E CB 1.974 31.790 29.700 0.194 0.000 1.231 253 E HN 0.332 nan 8.360 nan 0.000 0.443 254 S N 3.265 119.008 115.700 0.072 0.000 2.649 254 S HA 0.665 5.151 4.470 0.027 0.000 0.274 254 S C -1.580 172.982 174.600 -0.063 0.000 1.176 254 S CA -0.810 57.377 58.200 -0.022 0.000 0.988 254 S CB 0.778 63.995 63.200 0.028 0.000 1.071 254 S HN 0.489 nan 8.310 nan 0.000 0.478 255 I N 2.051 122.537 120.570 -0.141 0.000 2.534 255 I HA 0.510 4.696 4.170 0.027 0.000 0.288 255 I C -0.403 175.589 176.117 -0.208 0.000 1.077 255 I CA -0.489 60.705 61.300 -0.177 0.000 1.051 255 I CB 1.954 39.829 38.000 -0.208 0.000 1.234 255 I HN 0.941 nan 8.210 nan 0.000 0.425 256 E N 4.843 124.925 120.200 -0.196 0.000 2.360 256 E HA 0.321 4.687 4.350 0.027 0.000 0.269 256 E C -0.358 176.120 176.600 -0.204 0.000 1.022 256 E CA -0.258 56.024 56.400 -0.198 0.000 0.887 256 E CB 0.706 30.310 29.700 -0.160 0.000 0.990 256 E HN 0.709 nan 8.360 nan 0.000 0.426 257 T N 1.125 115.533 114.554 -0.244 0.000 2.862 257 T HA 0.327 4.694 4.350 0.027 0.000 0.276 257 T C -1.877 172.710 174.700 -0.187 0.000 0.974 257 T CA -1.563 60.366 62.100 -0.284 0.000 0.966 257 T CB 1.221 69.732 68.868 -0.595 0.000 1.072 257 T HN 0.292 nan 8.240 nan 0.000 0.538 258 P HA 0.109 nan 4.420 nan 0.000 0.233 258 P C 0.697 177.948 177.300 -0.082 0.000 1.167 258 P CA 0.370 63.428 63.100 -0.070 0.000 0.770 258 P CB 0.013 31.715 31.700 0.004 0.000 0.837 259 N N -0.558 118.063 118.700 -0.131 0.000 2.314 259 N HA 0.084 4.840 4.740 0.027 0.000 0.200 259 N C 1.345 176.791 175.510 -0.106 0.000 1.135 259 N CA 0.890 53.875 53.050 -0.109 0.000 0.835 259 N CB -0.082 38.327 38.487 -0.131 0.000 0.989 259 N HN 0.133 nan 8.380 nan 0.000 0.478 260 G N 0.888 109.622 108.800 -0.110 0.000 2.184 260 G HA2 -0.331 3.645 3.960 0.027 0.000 0.264 260 G HA3 -0.331 3.645 3.960 0.027 0.000 0.264 260 G C 0.521 175.361 174.900 -0.101 0.000 0.975 260 G CA 1.057 46.105 45.100 -0.087 0.000 0.642 260 G HN 0.540 nan 8.290 nan 0.000 0.536 261 T N -2.233 112.229 114.554 -0.154 0.000 2.862 261 T HA 0.727 5.094 4.350 0.027 0.000 0.276 261 T C -0.111 174.443 174.700 -0.242 0.000 0.974 261 T CA -0.216 61.775 62.100 -0.182 0.000 0.966 261 T CB 2.670 71.423 68.868 -0.191 0.000 1.072 261 T HN 0.887 nan 8.240 nan 0.000 0.538 262 V N 1.302 121.026 119.914 -0.317 0.000 2.638 262 V HA 0.435 4.571 4.120 0.027 0.000 0.306 262 V C -0.408 175.447 176.094 -0.399 0.000 1.052 262 V CA -0.964 61.091 62.300 -0.408 0.000 0.885 262 V CB 1.648 33.070 31.823 -0.668 0.000 0.999 262 V HN 0.820 nan 8.190 nan 0.000 0.424 263 L N 5.594 126.628 121.223 -0.315 0.000 2.289 263 L HA 0.644 5.000 4.340 0.027 0.000 0.285 263 L C -0.607 176.114 176.870 -0.248 0.000 1.049 263 L CA -0.163 54.527 54.840 -0.249 0.000 0.804 263 L CB 1.236 43.170 42.059 -0.209 0.000 1.195 263 L HN 0.415 nan 8.230 nan 0.000 0.428 264 L N 3.231 124.320 121.223 -0.223 0.000 2.350 264 L HA 0.646 5.003 4.340 0.027 0.000 0.260 264 L C -0.428 176.380 176.870 -0.103 0.000 1.015 264 L CA -0.951 53.781 54.840 -0.181 0.000 0.821 264 L CB 2.172 44.079 42.059 -0.254 0.000 1.370 264 L HN 0.447 nan 8.230 nan 0.000 0.416 265 R N 1.873 122.346 120.500 -0.046 0.000 2.360 265 R HA 0.672 5.029 4.340 0.027 0.000 0.318 265 R C -1.100 175.209 176.300 0.015 0.000 0.950 265 R CA -0.301 55.788 56.100 -0.017 0.000 0.837 265 R CB 1.312 31.607 30.300 -0.009 0.000 1.165 265 R HN 0.550 nan 8.270 nan 0.000 0.458 266 V N 0.343 120.278 119.914 0.035 0.000 3.119 266 V HA 0.942 5.078 4.120 0.027 0.000 0.311 266 V C 0.036 176.201 176.094 0.119 0.000 1.259 266 V CA -0.937 61.411 62.300 0.080 0.000 1.067 266 V CB 1.770 33.637 31.823 0.074 0.000 1.123 266 V HN 0.632 nan 8.190 nan 0.000 0.463 267 G N -0.163 108.707 108.800 0.117 0.000 2.489 267 G HA2 0.623 4.600 3.960 0.027 0.000 0.327 267 G HA3 0.623 4.600 3.960 0.027 0.000 0.327 267 G C -1.330 173.554 174.900 -0.026 0.000 1.189 267 G CA -0.932 44.204 45.100 0.060 0.000 0.962 267 G HN 0.908 nan 8.290 nan 0.000 0.486 268 K N 0.431 120.667 120.400 -0.273 0.000 2.234 268 K HA 0.465 4.801 4.320 0.027 0.000 0.277 268 K C 0.414 176.879 176.600 -0.225 0.000 1.038 268 K CA -0.334 55.741 56.287 -0.352 0.000 0.888 268 K CB 0.691 32.939 32.500 -0.420 0.000 1.091 268 K HN 0.487 nan 8.250 nan 0.000 0.467 269 S N 3.408 118.932 115.700 -0.294 0.000 2.601 269 S HA 0.207 4.694 4.470 0.027 0.000 0.271 269 S C -0.430 174.056 174.600 -0.189 0.000 1.305 269 S CA -0.701 57.331 58.200 -0.279 0.000 1.022 269 S CB 0.285 63.249 63.200 -0.394 0.000 0.940 269 S HN 0.750 nan 8.310 nan 0.000 0.525 270 N N -0.622 118.008 118.700 -0.116 0.000 2.705 270 N HA -0.247 4.510 4.740 0.027 0.000 0.255 270 N C -1.058 174.504 175.510 0.087 0.000 1.008 270 N CA 0.596 53.639 53.050 -0.013 0.000 0.742 270 N CB -1.624 36.795 38.487 -0.112 0.000 0.906 270 N HN 0.722 nan 8.380 nan 0.000 0.541 271 Y N 1.008 121.277 120.300 -0.052 0.000 2.336 271 Y HA 0.244 4.810 4.550 0.027 0.000 0.335 271 Y C 0.751 176.605 175.900 -0.076 0.000 1.046 271 Y CA -0.971 57.093 58.100 -0.059 0.000 1.198 271 Y CB 0.599 39.020 38.460 -0.064 0.000 1.182 271 Y HN 0.155 nan 8.280 nan 0.000 0.502 272 R N 7.041 127.317 120.500 -0.373 0.000 2.196 272 R HA 0.314 4.670 4.340 0.027 0.000 0.340 272 R C -0.375 175.677 176.300 -0.414 0.000 1.043 272 R CA -0.452 55.376 56.100 -0.454 0.000 0.883 272 R CB 0.362 30.405 30.300 -0.428 0.000 1.078 272 R HN 0.842 nan 8.270 nan 0.000 0.462 273 R N 2.125 122.519 120.500 -0.177 0.000 2.707 273 R HA 0.015 4.371 4.340 0.027 0.000 0.270 273 R C 0.541 176.781 176.300 -0.101 0.000 1.083 273 R CA -0.575 55.508 56.100 -0.027 0.000 1.182 273 R CB 0.491 30.781 30.300 -0.017 0.000 1.084 273 R HN 0.637 nan 8.270 nan 0.000 0.528 274 D N 0.916 121.290 120.400 -0.042 0.000 2.218 274 D HA -0.147 4.510 4.640 0.027 0.000 0.204 274 D C 0.899 177.173 176.300 -0.043 0.000 0.976 274 D CA 1.295 55.266 54.000 -0.049 0.000 0.853 274 D CB -0.157 40.629 40.800 -0.023 0.000 0.939 274 D HN 0.555 nan 8.370 nan 0.000 0.481 275 D N -0.880 119.505 120.400 -0.025 0.000 2.336 275 D HA 0.078 4.734 4.640 0.027 0.000 0.229 275 D C 1.565 177.842 176.300 -0.038 0.000 1.061 275 D CA 0.740 54.733 54.000 -0.013 0.000 0.875 275 D CB -0.195 40.623 40.800 0.029 0.000 0.904 275 D HN 0.229 nan 8.370 nan 0.000 0.525 276 G N -0.532 108.210 108.800 -0.096 0.000 2.199 276 G HA2 -0.281 3.695 3.960 0.027 0.000 0.254 276 G HA3 -0.281 3.695 3.960 0.027 0.000 0.254 276 G C 0.231 174.998 174.900 -0.222 0.000 0.982 276 G CA 0.235 45.245 45.100 -0.151 0.000 0.632 276 G HN 0.400 nan 8.290 nan 0.000 0.529 277 V N 1.651 121.474 119.914 -0.151 0.000 2.583 277 V HA 0.481 4.617 4.120 0.027 0.000 0.287 277 V C 0.596 176.548 176.094 -0.237 0.000 1.051 277 V CA -0.374 61.859 62.300 -0.112 0.000 1.010 277 V CB 1.055 32.871 31.823 -0.011 0.000 0.988 277 V HN 0.405 nan 8.190 nan 0.000 0.478 278 H N 2.561 121.597 119.070 -0.057 0.000 2.489 278 H HA 0.652 5.224 4.556 0.027 0.000 0.322 278 H C -0.057 175.215 175.328 -0.093 0.000 1.091 278 H CA -0.381 55.632 56.048 -0.058 0.000 1.291 278 H CB 1.563 31.300 29.762 -0.042 0.000 1.436 278 H HN 0.603 nan 8.280 nan 0.000 0.480 279 V N 0.046 119.968 119.914 0.012 0.000 3.130 279 V HA 0.558 4.694 4.120 0.027 0.000 0.310 279 V C -0.040 176.037 176.094 -0.029 0.000 1.158 279 V CA -1.003 61.253 62.300 -0.073 0.000 1.029 279 V CB 2.187 33.831 31.823 -0.299 0.000 1.057 279 V HN 0.702 nan 8.190 nan 0.000 0.436 280 T N 2.869 117.396 114.554 -0.046 0.000 2.727 280 T HA 0.461 4.827 4.350 0.027 0.000 0.298 280 T C 0.491 175.166 174.700 -0.042 0.000 0.942 280 T CA 0.426 62.479 62.100 -0.078 0.000 0.997 280 T CB 0.263 69.049 68.868 -0.136 0.000 0.917 280 T HN 1.268 nan 8.240 nan 0.000 0.487 281 T N 1.940 116.444 114.554 -0.083 0.000 2.856 281 T HA 0.378 4.744 4.350 0.027 0.000 0.306 281 T C 0.196 174.914 174.700 0.029 0.000 1.062 281 T CA -0.825 61.242 62.100 -0.055 0.000 1.083 281 T CB 0.312 69.121 68.868 -0.098 0.000 0.984 281 T HN 0.330 nan 8.240 nan 0.000 0.542 282 I N 2.808 123.413 120.570 0.059 0.000 2.330 282 I HA 0.350 4.537 4.170 0.027 0.000 0.289 282 I C 1.086 177.158 176.117 -0.075 0.000 1.001 282 I CA -0.639 60.666 61.300 0.009 0.000 1.193 282 I CB 0.865 38.879 38.000 0.023 0.000 1.345 282 I HN 0.901 nan 8.210 nan 0.000 0.461 283 R N 3.470 123.910 120.500 -0.101 0.000 3.405 283 R HA -0.204 4.152 4.340 0.027 0.000 0.258 283 R C -0.584 175.591 176.300 -0.209 0.000 1.030 283 R CA 1.005 56.983 56.100 -0.203 0.000 0.691 283 R CB -1.491 28.547 30.300 -0.436 0.000 1.093 283 R HN 0.833 nan 8.270 nan 0.000 0.448 284 D N -2.057 118.326 120.400 -0.028 0.000 2.636 284 D HA 0.156 4.812 4.640 0.027 0.000 0.270 284 D C -0.408 175.955 176.300 0.106 0.000 1.430 284 D CA -0.337 53.648 54.000 -0.024 0.000 0.796 284 D CB 0.213 41.029 40.800 0.027 0.000 1.117 284 D HN 0.328 nan 8.370 nan 0.000 0.480 285 H N -0.213 118.890 119.070 0.054 0.000 2.717 285 H HA 0.568 5.141 4.556 0.027 0.000 0.366 285 H C -0.667 174.690 175.328 0.048 0.000 1.132 285 H CA -0.704 55.416 56.048 0.119 0.000 1.180 285 H CB 1.702 31.587 29.762 0.206 0.000 1.678 285 H HN -0.074 nan 8.280 nan 0.000 0.537 286 I N 3.604 124.288 120.570 0.190 0.000 2.378 286 I HA 0.254 4.440 4.170 0.027 0.000 0.291 286 I C -0.356 175.874 176.117 0.188 0.000 0.992 286 I CA -0.498 60.869 61.300 0.111 0.000 1.154 286 I CB 1.013 39.001 38.000 -0.020 0.000 1.315 286 I HN 0.394 nan 8.210 nan 0.000 0.448 287 L N 5.047 126.260 121.223 -0.016 0.000 2.317 287 L HA 0.476 4.832 4.340 0.027 0.000 0.281 287 L C 0.299 177.155 176.870 -0.024 0.000 1.024 287 L CA -0.552 54.228 54.840 -0.100 0.000 0.810 287 L CB 1.882 43.730 42.059 -0.351 0.000 1.240 287 L HN 0.595 nan 8.230 nan 0.000 0.427 288 E N 2.925 123.160 120.200 0.059 0.000 2.133 288 E HA 0.508 4.874 4.350 0.027 0.000 0.274 288 E C -1.249 175.275 176.600 -0.127 0.000 0.930 288 E CA -0.639 55.750 56.400 -0.018 0.000 0.770 288 E CB 1.672 31.441 29.700 0.116 0.000 1.104 288 E HN 0.418 nan 8.360 nan 0.000 0.403 289 V N 1.295 121.081 119.914 -0.214 0.000 2.914 289 V HA 0.571 4.708 4.120 0.027 0.000 0.314 289 V C -0.538 175.456 176.094 -0.167 0.000 1.084 289 V CA -1.029 61.157 62.300 -0.191 0.000 0.963 289 V CB 1.794 33.477 31.823 -0.233 0.000 1.025 289 V HN 0.719 nan 8.190 nan 0.000 0.432 290 D N 1.746 122.099 120.400 -0.079 0.000 2.478 290 D HA 0.355 5.012 4.640 0.027 0.000 0.263 290 D C 0.427 176.743 176.300 0.027 0.000 1.153 290 D CA -0.888 53.087 54.000 -0.043 0.000 1.038 290 D CB 1.062 41.842 40.800 -0.033 0.000 1.120 290 D HN 0.545 nan 8.370 nan 0.000 0.564 291 K N -0.651 119.782 120.400 0.056 0.000 2.525 291 K HA 0.059 4.395 4.320 0.027 0.000 0.192 291 K C 0.976 177.610 176.600 0.056 0.000 1.029 291 K CA 0.212 56.575 56.287 0.128 0.000 1.029 291 K CB -0.027 32.558 32.500 0.141 0.000 0.814 291 K HN 0.246 nan 8.250 nan 0.000 0.503 292 S N -0.096 115.610 115.700 0.010 0.000 2.593 292 S HA 0.068 4.554 4.470 0.027 0.000 0.217 292 S C 1.260 175.824 174.600 -0.059 0.000 0.966 292 S CA 0.534 58.748 58.200 0.022 0.000 0.914 292 S CB 0.543 63.759 63.200 0.026 0.000 0.776 292 S HN 0.592 nan 8.310 nan 0.000 0.523 293 G N 2.015 110.689 108.800 -0.208 0.000 2.159 293 G HA2 -0.266 3.710 3.960 0.027 0.000 0.256 293 G HA3 -0.266 3.710 3.960 0.027 0.000 0.256 293 G C 0.063 174.975 174.900 0.020 0.000 0.977 293 G CA -0.217 44.808 45.100 -0.125 0.000 0.652 293 G HN 0.444 nan 8.290 nan 0.000 0.531 294 R N -0.506 119.995 120.500 0.002 0.000 2.500 294 R HA 0.513 4.869 4.340 0.027 0.000 0.275 294 R C 0.213 176.504 176.300 -0.015 0.000 1.051 294 R CA -0.658 55.446 56.100 0.006 0.000 1.088 294 R CB 1.495 31.796 30.300 0.000 0.000 1.063 294 R HN 0.057 nan 8.270 nan 0.000 0.511 295 V N 3.258 123.166 119.914 -0.010 0.000 2.405 295 V HA -0.011 4.125 4.120 0.027 0.000 0.264 295 V C 1.239 177.301 176.094 -0.054 0.000 1.048 295 V CA 0.093 62.369 62.300 -0.041 0.000 0.966 295 V CB 1.197 33.016 31.823 -0.008 0.000 1.015 295 V HN 0.673 nan 8.190 nan 0.000 0.477 296 V N 3.110 122.978 119.914 -0.077 0.000 2.535 296 V HA 0.081 4.217 4.120 0.027 0.000 0.246 296 V C 0.630 176.650 176.094 -0.123 0.000 1.045 296 V CA 1.507 63.758 62.300 -0.083 0.000 1.058 296 V CB -0.058 31.718 31.823 -0.078 0.000 0.689 296 V HN 0.978 nan 8.190 nan 0.000 0.461 297 D N -2.401 117.902 120.400 -0.161 0.000 2.648 297 D HA 0.385 5.042 4.640 0.027 0.000 0.244 297 D C -1.781 174.328 176.300 -0.318 0.000 1.244 297 D CA -0.101 53.708 54.000 -0.320 0.000 0.772 297 D CB 2.675 43.148 40.800 -0.546 0.000 1.379 297 D HN -0.128 nan 8.370 nan 0.000 0.428 298 V N 2.542 122.209 119.914 -0.411 0.000 2.623 298 V HA 0.588 4.724 4.120 0.027 0.000 0.304 298 V C -1.380 174.576 176.094 -0.230 0.000 1.054 298 V CA -0.604 61.597 62.300 -0.165 0.000 0.882 298 V CB 1.913 33.758 31.823 0.037 0.000 1.002 298 V HN 0.485 nan 8.190 nan 0.000 0.424 299 W N 4.752 126.055 121.300 0.004 0.000 2.294 299 W HA 0.355 5.031 4.660 0.028 0.000 0.314 299 W C -0.306 176.185 176.519 -0.046 0.000 1.044 299 W CA -0.520 56.819 57.345 -0.010 0.000 1.284 299 W CB 1.665 31.105 29.460 -0.034 0.000 1.231 299 W HN 0.632 nan 8.180 nan 0.000 0.419 300 D N 4.017 124.474 120.400 0.095 0.000 2.441 300 D HA 0.140 4.796 4.640 0.027 0.000 0.221 300 D C 0.974 177.228 176.300 -0.076 0.000 1.156 300 D CA -0.002 53.897 54.000 -0.168 0.000 0.896 300 D CB 0.753 41.585 40.800 0.053 0.000 1.028 300 D HN 0.301 nan 8.370 nan 0.000 0.509 301 L N 2.636 123.798 121.223 -0.101 0.000 2.376 301 L HA -0.092 4.264 4.340 0.027 0.000 0.219 301 L C 2.346 179.389 176.870 0.289 0.000 1.133 301 L CA 1.126 56.059 54.840 0.157 0.000 0.816 301 L CB -0.511 41.659 42.059 0.185 0.000 0.933 301 L HN 0.457 nan 8.230 nan 0.000 0.449 302 T N -3.720 110.953 114.554 0.198 0.000 3.072 302 T HA -0.073 4.293 4.350 0.027 0.000 0.266 302 T C 1.600 176.301 174.700 0.002 0.000 1.127 302 T CA 0.619 62.749 62.100 0.050 0.000 1.107 302 T CB 0.023 68.918 68.868 0.046 0.000 0.910 302 T HN 0.100 nan 8.240 nan 0.000 0.513 303 K N 0.030 120.468 120.400 0.064 0.000 2.373 303 K HA 0.474 4.810 4.320 0.027 0.000 0.200 303 K C 1.570 178.205 176.600 0.058 0.000 1.054 303 K CA 0.054 56.371 56.287 0.049 0.000 1.065 303 K CB 0.342 32.877 32.500 0.059 0.000 0.886 303 K HN 0.443 nan 8.250 nan 0.000 0.546 304 I N -0.124 120.501 120.570 0.092 0.000 3.039 304 I HA 0.044 4.231 4.170 0.027 0.000 0.270 304 I C 1.036 177.229 176.117 0.127 0.000 1.150 304 I CA 0.331 61.694 61.300 0.105 0.000 1.448 304 I CB 0.273 38.350 38.000 0.129 0.000 1.197 304 I HN -0.111 nan 8.210 nan 0.000 0.450 305 L N -0.212 121.122 121.223 0.184 0.000 2.805 305 L HA 0.368 4.724 4.340 0.027 0.000 0.242 305 L C -0.565 176.386 176.870 0.135 0.000 1.180 305 L CA -0.604 54.389 54.840 0.256 0.000 1.001 305 L CB 0.430 42.762 42.059 0.455 0.000 1.864 305 L HN -0.077 nan 8.230 nan 0.000 0.551 306 D N -0.713 119.786 120.400 0.165 0.000 2.454 306 D HA 0.288 4.944 4.640 0.027 0.000 0.247 306 D C -2.129 174.033 176.300 -0.230 0.000 1.129 306 D CA -1.897 52.080 54.000 -0.037 0.000 0.877 306 D CB 1.687 42.512 40.800 0.042 0.000 1.082 306 D HN 0.012 nan 8.370 nan 0.000 0.537 307 P HA -0.001 nan 4.420 nan 0.000 0.233 307 P C 0.430 177.513 177.300 -0.363 0.000 1.167 307 P CA 0.750 63.257 63.100 -0.988 0.000 0.770 307 P CB 0.265 31.185 31.700 -1.301 0.000 0.837 308 K N -0.677 119.589 120.400 -0.223 0.000 2.393 308 K HA 0.066 4.403 4.320 0.027 0.000 0.193 308 K C 1.019 177.563 176.600 -0.093 0.000 1.026 308 K CA -0.202 56.012 56.287 -0.122 0.000 1.064 308 K CB 0.158 32.599 32.500 -0.099 0.000 0.833 308 K HN 0.057 nan 8.250 nan 0.000 0.521 309 R N 3.027 123.456 120.500 -0.118 0.000 2.343 309 R HA -0.037 4.319 4.340 0.027 0.000 0.326 309 R C -0.300 175.928 176.300 -0.120 0.000 1.055 309 R CA 0.147 56.138 56.100 -0.181 0.000 0.961 309 R CB 0.298 30.364 30.300 -0.390 0.000 0.978 309 R HN 0.101 nan 8.270 nan 0.000 0.443 310 D N 3.913 124.251 120.400 -0.104 0.000 2.440 310 D HA 0.056 4.713 4.640 0.027 0.000 0.216 310 D C 1.145 177.402 176.300 -0.071 0.000 1.150 310 D CA 0.205 54.169 54.000 -0.061 0.000 0.832 310 D CB 0.508 41.285 40.800 -0.040 0.000 0.992 310 D HN 0.469 nan 8.370 nan 0.000 0.502 311 A N 0.883 123.634 122.820 -0.115 0.000 1.884 311 A HA -0.186 4.150 4.320 0.027 0.000 0.219 311 A C 1.950 179.516 177.584 -0.030 0.000 1.197 311 A CA 1.796 53.781 52.037 -0.087 0.000 0.637 311 A CB -0.665 18.244 19.000 -0.151 0.000 0.827 311 A HN 0.343 nan 8.150 nan 0.000 0.450 312 L N -1.049 120.158 121.223 -0.026 0.000 2.249 312 L HA 0.207 4.563 4.340 0.027 0.000 0.207 312 L C 2.130 178.990 176.870 -0.017 0.000 1.090 312 L CA 1.097 55.953 54.840 0.027 0.000 0.802 312 L CB -0.488 41.614 42.059 0.072 0.000 0.947 312 L HN 0.368 nan 8.230 nan 0.000 0.453 313 L N -0.418 120.774 121.223 -0.052 0.000 2.017 313 L HA -0.105 4.251 4.340 0.027 0.000 0.208 313 L C 2.432 179.255 176.870 -0.077 0.000 1.073 313 L CA 1.424 56.199 54.840 -0.108 0.000 0.745 313 L CB -1.214 40.802 42.059 -0.071 0.000 0.894 313 L HN 0.438 nan 8.230 nan 0.000 0.432 314 G N -0.725 108.048 108.800 -0.045 0.000 2.448 314 G HA2 -0.166 3.811 3.960 0.027 0.000 0.219 314 G HA3 -0.166 3.811 3.960 0.027 0.000 0.219 314 G C 1.260 176.146 174.900 -0.025 0.000 1.127 314 G CA 0.634 45.715 45.100 -0.032 0.000 0.766 314 G HN 0.457 nan 8.290 nan 0.000 0.552 315 A N -0.163 122.647 122.820 -0.017 0.000 2.532 315 A HA 0.649 4.985 4.320 0.027 0.000 0.273 315 A C 0.477 178.057 177.584 -0.006 0.000 1.342 315 A CA -0.319 51.716 52.037 -0.004 0.000 0.929 315 A CB -0.101 18.910 19.000 0.017 0.000 1.051 315 A HN 0.272 nan 8.150 nan 0.000 0.521 316 L N -0.509 120.700 121.223 -0.022 0.000 2.344 316 L HA 0.319 4.675 4.340 0.027 0.000 0.272 316 L C -0.290 176.577 176.870 -0.005 0.000 1.035 316 L CA -0.966 53.864 54.840 -0.016 0.000 0.807 316 L CB 1.515 43.538 42.059 -0.062 0.000 1.237 316 L HN 0.191 nan 8.230 nan 0.000 0.442 317 D N 0.697 121.108 120.400 0.018 0.000 2.458 317 D HA 0.127 4.783 4.640 0.027 0.000 0.243 317 D C 0.769 177.083 176.300 0.022 0.000 1.146 317 D CA 0.461 54.468 54.000 0.012 0.000 0.877 317 D CB 1.612 42.433 40.800 0.034 0.000 1.176 317 D HN 0.589 nan 8.370 nan 0.000 0.461 318 A N 3.599 126.425 122.820 0.010 0.000 1.930 318 A HA 0.120 4.457 4.320 0.027 0.000 0.217 318 A C 1.503 179.141 177.584 0.089 0.000 1.175 318 A CA 1.196 53.256 52.037 0.040 0.000 0.627 318 A CB -0.905 18.116 19.000 0.034 0.000 0.815 318 A HN 0.611 nan 8.150 nan 0.000 0.443 329 H N 1.258 120.360 119.070 0.054 0.000 2.540 329 H HA 0.700 5.272 4.556 0.027 0.000 0.264 329 H C 0.703 176.013 175.328 -0.030 0.000 1.427 329 H CA 0.349 56.405 56.048 0.013 0.000 1.103 329 H CB 0.407 30.177 29.762 0.014 0.000 1.572 329 H HN 0.721 nan 8.280 nan 0.000 0.511 330 A N -0.133 122.674 122.820 -0.021 0.000 2.346 330 A HA 0.474 4.810 4.320 0.027 0.000 0.255 330 A C 1.819 179.279 177.584 -0.206 0.000 1.113 330 A CA 0.414 52.295 52.037 -0.260 0.000 0.798 330 A CB -0.399 18.113 19.000 -0.814 0.000 1.073 330 A HN 0.718 nan 8.150 nan 0.000 0.502 331 G N -1.396 107.239 108.800 -0.275 0.000 2.550 331 G HA2 -0.292 3.685 3.960 0.027 0.000 0.233 331 G HA3 -0.292 3.685 3.960 0.027 0.000 0.233 331 G C 0.459 175.313 174.900 -0.076 0.000 1.170 331 G CA 0.725 45.737 45.100 -0.147 0.000 0.693 331 G HN 1.025 nan 8.290 nan 0.000 0.512 332 Q N 1.213 120.985 119.800 -0.047 0.000 2.395 332 Q HA 0.379 4.735 4.340 0.027 0.000 0.271 332 Q C 0.486 176.471 176.000 -0.024 0.000 1.026 332 Q CA 0.180 55.968 55.803 -0.024 0.000 0.900 332 Q CB 0.586 29.320 28.738 -0.007 0.000 1.266 332 Q HN 0.648 nan 8.270 nan 0.000 0.430 333 Q N 0.760 120.547 119.800 -0.022 0.000 2.314 333 Q HA 0.345 4.702 4.340 0.027 0.000 0.258 333 Q C -1.058 174.930 176.000 -0.020 0.000 0.954 333 Q CA -0.453 55.339 55.803 -0.019 0.000 0.890 333 Q CB 0.873 29.600 28.738 -0.018 0.000 1.210 333 Q HN 0.706 nan 8.270 nan 0.000 0.410 334 A N 4.605 127.413 122.820 -0.020 0.000 2.444 334 A HA 0.111 4.447 4.320 0.027 0.000 0.287 334 A C -0.279 177.289 177.584 -0.026 0.000 1.195 334 A CA -0.070 51.953 52.037 -0.022 0.000 0.858 334 A CB -0.111 18.871 19.000 -0.029 0.000 1.117 334 A HN 0.723 nan 8.150 nan 0.000 0.521 335 K N 4.851 125.235 120.400 -0.026 0.000 2.250 335 K HA 0.385 4.721 4.320 0.027 0.000 0.285 335 K C -0.466 176.119 176.600 -0.026 0.000 1.097 335 K CA -0.302 55.970 56.287 -0.026 0.000 0.913 335 K CB -0.032 32.450 32.500 -0.029 0.000 1.179 335 K HN 0.727 nan 8.250 nan 0.000 0.462 336 L N 3.078 124.287 121.223 -0.024 0.000 2.473 336 L HA 0.165 4.521 4.340 0.027 0.000 0.268 336 L C 0.513 177.368 176.870 -0.025 0.000 1.215 336 L CA 0.055 54.882 54.840 -0.022 0.000 0.823 336 L CB 0.422 42.469 42.059 -0.020 0.000 1.099 336 L HN 0.632 nan 8.230 nan 0.000 0.483 337 E N 1.162 121.345 120.200 -0.028 0.000 2.367 337 E HA 0.281 4.647 4.350 0.027 0.000 0.273 337 E C -1.932 174.643 176.600 -0.042 0.000 0.903 337 E CA -1.543 54.837 56.400 -0.034 0.000 0.764 337 E CB 1.817 31.495 29.700 -0.037 0.000 1.252 337 E HN 0.329 nan 8.360 nan 0.000 0.446 338 P HA -0.046 nan 4.420 nan 0.000 0.229 338 P C 0.307 177.558 177.300 -0.082 0.000 1.160 338 P CA 0.939 64.008 63.100 -0.051 0.000 0.777 338 P CB 0.325 32.001 31.700 -0.039 0.000 0.814 339 D N -1.544 118.805 120.400 -0.085 0.000 2.462 339 D HA 0.014 4.670 4.640 0.027 0.000 0.221 339 D C -0.183 176.035 176.300 -0.136 0.000 1.173 339 D CA -0.210 53.723 54.000 -0.113 0.000 0.831 339 D CB -1.079 39.675 40.800 -0.076 0.000 1.001 339 D HN -0.146 nan 8.370 nan 0.000 0.499 340 T N 3.315 117.794 114.554 -0.125 0.000 2.831 340 T HA 0.155 4.521 4.350 0.027 0.000 0.291 340 T C -2.316 172.264 174.700 -0.199 0.000 0.981 340 T CA -0.489 61.544 62.100 -0.111 0.000 1.174 340 T CB 0.740 69.569 68.868 -0.065 0.000 0.929 340 T HN 0.136 nan 8.240 nan 0.000 0.532 341 P HA 0.185 nan 4.420 nan 0.000 0.271 341 P C -0.112 177.105 177.300 -0.138 0.000 1.218 341 P CA -0.541 62.446 63.100 -0.188 0.000 0.780 341 P CB 0.262 31.922 31.700 -0.066 0.000 0.901 342 F N 1.605 121.574 119.950 0.031 0.000 2.602 342 F HA 0.424 4.967 4.527 0.027 0.000 0.367 342 F C 1.677 177.508 175.800 0.052 0.000 1.126 342 F CA 1.664 59.692 58.000 0.046 0.000 1.321 342 F CB -0.417 38.609 39.000 0.045 0.000 1.094 342 F HN 0.560 nan 8.300 nan 0.000 0.594 343 G N 1.651 110.618 108.800 0.278 0.000 2.368 343 G HA2 0.067 4.043 3.960 0.027 0.000 0.302 343 G HA3 0.067 4.043 3.960 0.027 0.000 0.302 343 G C -1.699 173.314 174.900 0.189 0.000 1.329 343 G CA -1.138 44.085 45.100 0.206 0.000 0.935 343 G HN 0.507 nan 8.290 nan 0.000 0.590 344 D N 1.007 121.518 120.400 0.185 0.000 2.597 344 D HA 0.515 5.172 4.640 0.027 0.000 0.228 344 D C 0.379 176.773 176.300 0.158 0.000 1.120 344 D CA 1.234 55.327 54.000 0.155 0.000 1.083 344 D CB -0.281 40.610 40.800 0.152 0.000 1.116 344 D HN 0.987 nan 8.370 nan 0.000 0.487 345 A N 2.875 125.787 122.820 0.153 0.000 2.520 345 A HA 0.458 4.795 4.320 0.027 0.000 0.298 345 A C -0.445 177.219 177.584 0.133 0.000 1.051 345 A CA -0.739 51.378 52.037 0.133 0.000 0.690 345 A CB 0.931 19.994 19.000 0.104 0.000 1.281 345 A HN 0.346 nan 8.150 nan 0.000 0.402 346 L N 1.613 122.899 121.223 0.104 0.000 2.540 346 L HA 0.426 4.782 4.340 0.027 0.000 0.276 346 L C 0.991 177.899 176.870 0.064 0.000 1.212 346 L CA 1.285 56.164 54.840 0.065 0.000 0.893 346 L CB 0.377 42.429 42.059 -0.012 0.000 1.138 346 L HN 1.098 nan 8.230 nan 0.000 0.491 347 G N 2.182 111.038 108.800 0.094 0.000 2.316 347 G HA2 0.400 4.376 3.960 0.027 0.000 0.296 347 G HA3 0.400 4.376 3.960 0.027 0.000 0.296 347 G C -1.241 173.758 174.900 0.164 0.000 1.399 347 G CA -0.358 44.798 45.100 0.094 0.000 0.833 347 G HN 0.542 nan 8.290 nan 0.000 0.565 348 V N -1.305 118.677 119.914 0.114 0.000 2.973 348 V HA 0.980 5.116 4.120 0.027 0.000 0.314 348 V C 1.050 177.194 176.094 0.084 0.000 1.066 348 V CA 0.247 62.612 62.300 0.108 0.000 1.021 348 V CB 0.795 32.630 31.823 0.021 0.000 1.076 348 V HN 2.917 nan 8.190 nan 0.000 0.462 349 G N 2.306 111.066 108.800 -0.067 0.000 2.712 349 G HA2 -0.045 3.931 3.960 0.027 0.000 0.686 349 G HA3 -0.045 3.931 3.960 0.027 0.000 0.686 349 G C -3.064 171.800 174.900 -0.061 0.000 1.321 349 G CA -0.533 44.497 45.100 -0.117 0.000 0.813 349 G HN 0.912 nan 8.290 nan 0.000 0.599 350 P HA 0.391 nan 4.420 nan 0.000 0.267 350 P C 1.058 178.332 177.300 -0.043 0.000 1.209 350 P CA 1.981 65.004 63.100 -0.128 0.000 0.763 350 P CB 0.755 32.259 31.700 -0.327 0.000 0.816 351 G N 2.354 111.178 108.800 0.040 0.000 2.184 351 G HA2 -0.184 3.792 3.960 0.027 0.000 0.206 351 G HA3 -0.184 3.792 3.960 0.027 0.000 0.206 351 G C 0.165 175.277 174.900 0.354 0.000 0.995 351 G CA -0.496 44.663 45.100 0.099 0.000 0.651 351 G HN 0.546 nan 8.290 nan 0.000 0.511 352 R N -0.894 119.818 120.500 0.354 0.000 2.930 352 R HA 0.513 4.869 4.340 0.027 0.000 0.257 352 R C -0.578 175.907 176.300 0.309 0.000 1.107 352 R CA -1.034 55.252 56.100 0.310 0.000 0.999 352 R CB 0.532 30.996 30.300 0.273 0.000 1.209 352 R HN 0.020 nan 8.270 nan 0.000 0.486 353 N N 2.370 121.213 118.700 0.238 0.000 3.303 353 N HA -0.007 4.749 4.740 0.027 0.000 0.304 353 N C 0.640 176.308 175.510 0.263 0.000 1.302 353 N CA -0.301 52.860 53.050 0.185 0.000 1.213 353 N CB 0.123 38.743 38.487 0.221 0.000 1.481 353 N HN 0.604 nan 8.380 nan 0.000 0.546 354 W N 0.512 121.909 121.300 0.161 0.000 2.518 354 W HA 0.151 4.827 4.660 0.027 0.000 0.273 354 W C 0.492 177.118 176.519 0.177 0.000 1.247 354 W CA 0.776 58.212 57.345 0.152 0.000 1.288 354 W CB -0.720 28.783 29.460 0.071 0.000 1.107 354 W HN 0.271 nan 8.180 nan 0.000 0.586 355 A N 0.079 122.347 122.820 -0.919 0.000 1.993 355 A HA 0.078 4.414 4.320 0.027 0.000 0.202 355 A C 0.629 177.868 177.584 -0.574 0.000 1.461 355 A CA 0.774 52.212 52.037 -0.998 0.000 0.824 355 A CB -1.138 16.798 19.000 -1.772 0.000 1.024 355 A HN 0.460 nan 8.150 nan 0.000 0.507 356 H N -0.435 118.224 119.070 -0.685 0.000 2.680 356 H HA -0.113 4.459 4.556 0.027 0.000 0.328 356 H C -0.837 174.161 175.328 -0.550 0.000 1.139 356 H CA 0.022 55.689 56.048 -0.635 0.000 1.124 356 H CB -1.557 27.649 29.762 -0.927 0.000 1.584 356 H HN 0.199 nan 8.280 nan 0.000 0.410 357 V N 2.421 122.085 119.914 -0.416 0.000 2.572 357 V HA -0.009 4.127 4.120 0.027 0.000 0.291 357 V C 1.264 177.143 176.094 -0.358 0.000 1.039 357 V CA 0.964 63.083 62.300 -0.301 0.000 1.055 357 V CB 1.050 32.730 31.823 -0.237 0.000 0.969 357 V HN 0.868 nan 8.190 nan 0.000 0.482 358 N N 1.200 119.758 118.700 -0.237 0.000 2.118 358 N HA 0.119 4.875 4.740 0.027 0.000 0.226 358 N C -0.158 175.393 175.510 0.068 0.000 1.305 358 N CA 0.231 53.144 53.050 -0.227 0.000 0.890 358 N CB 0.878 39.231 38.487 -0.224 0.000 1.118 358 N HN 0.657 nan 8.380 nan 0.000 0.511 359 S N -0.511 115.225 115.700 0.060 0.000 2.565 359 S HA 0.753 5.239 4.470 0.027 0.000 0.269 359 S C -1.362 173.324 174.600 0.145 0.000 1.153 359 S CA -0.957 57.358 58.200 0.192 0.000 0.835 359 S CB 1.229 64.553 63.200 0.206 0.000 1.122 359 S HN 0.095 nan 8.310 nan 0.000 0.462 360 I N 0.677 121.371 120.570 0.208 0.000 2.686 360 I HA 0.774 4.960 4.170 0.027 0.000 0.295 360 I C -0.533 175.634 176.117 0.083 0.000 1.114 360 I CA -0.982 60.360 61.300 0.069 0.000 1.038 360 I CB 2.251 40.221 38.000 -0.050 0.000 1.238 360 I HN 1.002 nan 8.210 nan 0.000 0.420 361 A N 4.264 127.107 122.820 0.039 0.000 2.374 361 A HA 0.627 4.963 4.320 0.027 0.000 0.305 361 A C -1.674 175.901 177.584 -0.014 0.000 1.053 361 A CA -0.447 51.591 52.037 0.001 0.000 0.726 361 A CB 1.018 20.081 19.000 0.104 0.000 1.229 361 A HN 0.625 nan 8.150 nan 0.000 0.431 362 Y N 2.019 122.232 120.300 -0.145 0.000 2.336 362 Y HA 0.435 5.001 4.550 0.027 0.000 0.335 362 Y C -0.276 175.573 175.900 -0.086 0.000 1.046 362 Y CA -0.385 57.635 58.100 -0.133 0.000 1.198 362 Y CB 1.025 39.405 38.460 -0.133 0.000 1.182 362 Y HN 0.634 nan 8.280 nan 0.000 0.502 363 D N 5.193 125.211 120.400 -0.636 0.000 2.456 363 D HA 0.305 4.962 4.640 0.027 0.000 0.219 363 D C 0.670 176.453 176.300 -0.860 0.000 1.126 363 D CA 0.283 53.963 54.000 -0.534 0.000 0.890 363 D CB 1.152 41.782 40.800 -0.284 0.000 1.025 363 D HN 0.798 nan 8.370 nan 0.000 0.511 364 A N 4.571 126.988 122.820 -0.672 0.000 1.940 364 A HA -0.207 4.129 4.320 0.027 0.000 0.219 364 A C 2.007 179.468 177.584 -0.206 0.000 1.176 364 A CA 1.292 53.096 52.037 -0.390 0.000 0.631 364 A CB -0.212 18.772 19.000 -0.027 0.000 0.814 364 A HN 0.579 nan 8.150 nan 0.000 0.446 365 K N -0.263 120.037 120.400 -0.166 0.000 2.074 365 K HA -0.186 4.150 4.320 0.027 0.000 0.209 365 K C 0.768 177.322 176.600 -0.076 0.000 1.048 365 K CA 1.616 57.851 56.287 -0.087 0.000 0.926 365 K CB -0.150 32.315 32.500 -0.060 0.000 0.713 365 K HN 0.777 nan 8.250 nan 0.000 0.444 366 D N -1.306 119.026 120.400 -0.113 0.000 2.563 366 D HA 0.008 4.664 4.640 0.027 0.000 0.237 366 D C -0.652 175.604 176.300 -0.074 0.000 1.282 366 D CA -0.168 53.791 54.000 -0.069 0.000 0.816 366 D CB -0.026 40.747 40.800 -0.044 0.000 1.066 366 D HN 0.026 nan 8.370 nan 0.000 0.501 367 D N 0.335 120.648 120.400 -0.145 0.000 2.705 367 D HA -0.184 4.472 4.640 0.027 0.000 0.240 367 D C -0.799 175.513 176.300 0.021 0.000 1.137 367 D CA 1.247 55.233 54.000 -0.023 0.000 0.677 367 D CB -1.131 39.742 40.800 0.120 0.000 1.049 367 D HN 0.438 nan 8.370 nan 0.000 0.427 368 S N -0.920 114.683 115.700 -0.161 0.000 2.704 368 S HA 0.849 5.335 4.470 0.027 0.000 0.296 368 S C 0.003 174.486 174.600 -0.195 0.000 1.138 368 S CA -0.818 57.320 58.200 -0.102 0.000 0.875 368 S CB 1.887 65.009 63.200 -0.131 0.000 1.151 368 S HN 0.631 nan 8.310 nan 0.000 0.500 369 I N -1.193 119.224 120.570 -0.254 0.000 2.509 369 I HA 0.659 4.845 4.170 0.027 0.000 0.293 369 I C -1.307 174.623 176.117 -0.311 0.000 1.020 369 I CA -1.285 59.833 61.300 -0.304 0.000 1.088 369 I CB 1.452 39.121 38.000 -0.550 0.000 1.267 369 I HN 0.586 nan 8.210 nan 0.000 0.430 370 I N 6.219 126.660 120.570 -0.215 0.000 2.354 370 I HA 0.452 4.638 4.170 0.027 0.000 0.292 370 I C -0.463 175.585 176.117 -0.116 0.000 0.989 370 I CA -0.496 60.691 61.300 -0.189 0.000 1.188 370 I CB 1.647 39.625 38.000 -0.036 0.000 1.342 370 I HN 0.427 nan 8.210 nan 0.000 0.457 371 L N 4.791 125.928 121.223 -0.142 0.000 2.342 371 L HA 0.491 4.848 4.340 0.027 0.000 0.271 371 L C -0.010 176.839 176.870 -0.035 0.000 1.008 371 L CA -0.626 54.159 54.840 -0.093 0.000 0.818 371 L CB 2.033 44.006 42.059 -0.143 0.000 1.296 371 L HN 0.496 nan 8.230 nan 0.000 0.427 372 S N 1.125 116.816 115.700 -0.015 0.000 2.448 372 S HA 0.314 4.800 4.470 0.027 0.000 0.320 372 S C -0.422 174.148 174.600 -0.049 0.000 1.071 372 S CA -0.433 57.763 58.200 -0.007 0.000 1.113 372 S CB 1.098 64.302 63.200 0.006 0.000 0.972 372 S HN 0.559 nan 8.310 nan 0.000 0.465 373 S N 4.615 120.292 115.700 -0.040 0.000 2.410 373 S HA 0.312 4.798 4.470 0.027 0.000 0.304 373 S C 1.247 175.813 174.600 -0.058 0.000 1.095 373 S CA -0.743 57.405 58.200 -0.086 0.000 1.089 373 S CB 0.572 63.736 63.200 -0.061 0.000 0.968 373 S HN 0.888 nan 8.310 nan 0.000 0.480 374 R N 3.360 123.781 120.500 -0.131 0.000 2.139 374 R HA -0.109 4.247 4.340 0.027 0.000 0.243 374 R C 0.690 177.032 176.300 0.069 0.000 1.145 374 R CA 1.871 57.907 56.100 -0.106 0.000 0.976 374 R CB -0.207 29.888 30.300 -0.342 0.000 0.866 374 R HN 0.849 nan 8.270 nan 0.000 0.449 375 H N -1.893 117.155 119.070 -0.037 0.000 2.594 375 H HA 0.192 4.764 4.556 0.027 0.000 0.279 375 H C 0.938 176.274 175.328 0.012 0.000 1.042 375 H CA -0.432 55.608 56.048 -0.015 0.000 1.177 375 H CB 0.900 30.650 29.762 -0.021 0.000 1.524 375 H HN 0.180 nan 8.280 nan 0.000 0.537 376 Q N -0.618 119.266 119.800 0.139 0.000 2.286 376 Q HA 0.264 4.620 4.340 0.027 0.000 0.243 376 Q C 1.005 177.158 176.000 0.255 0.000 0.752 376 Q CA 0.759 56.662 55.803 0.167 0.000 0.950 376 Q CB 2.484 31.353 28.738 0.218 0.000 1.253 376 Q HN 0.481 nan 8.270 nan 0.000 0.492 377 G N 0.503 109.400 108.800 0.162 0.000 2.250 377 G HA2 0.019 3.996 3.960 0.027 0.000 0.252 377 G HA3 0.019 3.996 3.960 0.027 0.000 0.252 377 G C -1.564 173.394 174.900 0.096 0.000 1.325 377 G CA -0.377 44.798 45.100 0.125 0.000 1.091 377 G HN -0.014 nan 8.290 nan 0.000 0.476 378 V N 0.742 120.716 119.914 0.100 0.000 2.495 378 V HA 0.758 4.894 4.120 0.027 0.000 0.298 378 V C 0.367 176.538 176.094 0.128 0.000 1.031 378 V CA -0.050 62.318 62.300 0.114 0.000 0.871 378 V CB 1.008 32.927 31.823 0.160 0.000 0.988 378 V HN 1.837 nan 8.190 nan 0.000 0.432 379 V N 1.802 121.684 119.914 -0.053 0.000 2.888 379 V HA 0.686 4.822 4.120 0.027 0.000 0.309 379 V C -0.746 174.975 176.094 -0.622 0.000 1.114 379 V CA -1.064 61.066 62.300 -0.284 0.000 0.940 379 V CB 1.843 33.569 31.823 -0.162 0.000 1.021 379 V HN 0.874 nan 8.190 nan 0.000 0.426 380 K N 4.237 123.942 120.400 -1.158 0.000 2.211 380 K HA 0.750 5.086 4.320 0.027 0.000 0.275 380 K C -1.237 175.023 176.600 -0.566 0.000 1.024 380 K CA -0.631 55.045 56.287 -1.018 0.000 0.887 380 K CB 1.248 32.799 32.500 -1.582 0.000 1.084 380 K HN 0.850 nan 8.250 nan 0.000 0.463 381 I N 3.263 123.608 120.570 -0.375 0.000 2.509 381 I HA 0.338 4.525 4.170 0.027 0.000 0.293 381 I C 0.544 176.603 176.117 -0.096 0.000 1.020 381 I CA -1.101 60.084 61.300 -0.192 0.000 1.088 381 I CB 2.120 40.041 38.000 -0.131 0.000 1.267 381 I HN 0.794 nan 8.210 nan 0.000 0.430 382 G N 2.685 111.496 108.800 0.018 0.000 2.528 382 G HA2 0.256 4.232 3.960 0.027 0.000 0.289 382 G HA3 0.256 4.232 3.960 0.027 0.000 0.289 382 G C 0.666 175.727 174.900 0.268 0.000 1.192 382 G CA -0.352 44.796 45.100 0.079 0.000 0.921 382 G HN 0.685 nan 8.290 nan 0.000 0.512 383 R N 0.227 120.871 120.500 0.241 0.000 2.133 383 R HA -0.176 4.180 4.340 0.027 0.000 0.247 383 R C 1.961 178.323 176.300 0.103 0.000 1.151 383 R CA 2.429 58.677 56.100 0.246 0.000 0.971 383 R CB -0.634 29.758 30.300 0.152 0.000 0.866 383 R HN 0.683 nan 8.270 nan 0.000 0.447 384 D N -0.046 120.399 120.400 0.075 0.000 2.392 384 D HA -0.108 4.548 4.640 0.027 0.000 0.228 384 D C -0.016 176.301 176.300 0.028 0.000 1.003 384 D CA 0.436 54.452 54.000 0.027 0.000 0.917 384 D CB 0.092 40.907 40.800 0.024 0.000 0.890 384 D HN 0.128 nan 8.370 nan 0.000 0.532 385 K N -1.336 119.119 120.400 0.092 0.000 3.391 385 K HA -0.145 4.192 4.320 0.027 0.000 0.307 385 K C -0.536 176.120 176.600 0.094 0.000 1.304 385 K CA 0.600 56.958 56.287 0.118 0.000 0.904 385 K CB -2.133 30.375 32.500 0.013 0.000 1.293 385 K HN 0.411 nan 8.250 nan 0.000 0.470 386 Q N 0.188 120.028 119.800 0.067 0.000 2.245 386 Q HA 0.416 4.773 4.340 0.027 0.000 0.256 386 Q C 0.114 176.116 176.000 0.003 0.000 0.942 386 Q CA -0.752 55.071 55.803 0.033 0.000 0.896 386 Q CB 1.903 30.652 28.738 0.018 0.000 1.272 386 Q HN -0.008 nan 8.270 nan 0.000 0.442 387 V N 3.969 123.874 119.914 -0.014 0.000 2.529 387 V HA -0.025 4.112 4.120 0.027 0.000 0.292 387 V C 1.228 177.272 176.094 -0.084 0.000 1.028 387 V CA 0.252 62.510 62.300 -0.071 0.000 1.074 387 V CB 0.321 32.107 31.823 -0.061 0.000 0.958 387 V HN 0.585 nan 8.190 nan 0.000 0.481 388 K N 4.541 124.841 120.400 -0.166 0.000 2.168 388 K HA 0.181 4.517 4.320 0.027 0.000 0.201 388 K C 0.219 176.830 176.600 0.019 0.000 1.049 388 K CA 0.820 57.040 56.287 -0.113 0.000 0.974 388 K CB 0.467 32.855 32.500 -0.187 0.000 0.792 388 K HN 0.883 nan 8.250 nan 0.000 0.463 389 W N -0.534 120.724 121.300 -0.069 0.000 3.275 389 W HA 0.541 5.217 4.660 0.027 0.000 0.306 389 W C -1.561 174.876 176.519 -0.137 0.000 1.259 389 W CA -0.962 56.325 57.345 -0.096 0.000 1.194 389 W CB 0.493 29.912 29.460 -0.068 0.000 1.375 389 W HN -0.320 nan 8.180 nan 0.000 0.564 390 I N 3.048 123.782 120.570 0.273 0.000 2.466 390 I HA 0.269 4.455 4.170 0.027 0.000 0.289 390 I C -1.000 175.180 176.117 0.105 0.000 1.026 390 I CA -1.002 60.339 61.300 0.068 0.000 1.078 390 I CB 2.080 39.833 38.000 -0.411 0.000 1.249 390 I HN 0.221 nan 8.210 nan 0.000 0.429 391 L N 7.214 128.541 121.223 0.175 0.000 2.272 391 L HA 0.842 5.198 4.340 0.027 0.000 0.284 391 L C -0.292 176.571 176.870 -0.011 0.000 1.045 391 L CA 0.072 54.951 54.840 0.066 0.000 0.842 391 L CB 0.321 42.389 42.059 0.014 0.000 1.224 391 L HN 0.771 nan 8.230 nan 0.000 0.430 392 A N 5.710 128.416 122.820 -0.190 0.000 2.583 392 A HA 0.721 5.058 4.320 0.027 0.000 0.292 392 A C -3.024 174.085 177.584 -0.791 0.000 1.045 392 A CA -0.967 50.875 52.037 -0.326 0.000 0.672 392 A CB 0.868 19.930 19.000 0.103 0.000 1.283 392 A HN 0.397 nan 8.150 nan 0.000 0.419 393 P HA 0.064 nan 4.420 nan 0.000 0.266 393 P C 0.915 178.199 177.300 -0.027 0.000 1.193 393 P CA 0.751 63.562 63.100 -0.480 0.000 0.770 393 P CB 0.807 32.480 31.700 -0.046 0.000 0.836 394 S N 0.998 116.724 115.700 0.043 0.000 2.527 394 S HA -0.044 4.442 4.470 0.027 0.000 0.222 394 S C 0.868 175.640 174.600 0.287 0.000 0.985 394 S CA 0.048 58.376 58.200 0.213 0.000 0.921 394 S CB -0.340 62.927 63.200 0.111 0.000 0.772 394 S HN 0.462 nan 8.310 nan 0.000 0.529 395 K N 1.144 121.637 120.400 0.155 0.000 2.485 395 K HA 0.306 4.642 4.320 0.027 0.000 0.277 395 K C 1.372 177.950 176.600 -0.036 0.000 0.990 395 K CA 1.011 57.340 56.287 0.070 0.000 0.994 395 K CB -0.279 32.249 32.500 0.047 0.000 0.906 395 K HN 0.364 nan 8.250 nan 0.000 0.488 396 G N 3.329 112.099 108.800 -0.049 0.000 2.347 396 G HA2 -0.280 3.697 3.960 0.027 0.000 0.247 396 G HA3 -0.280 3.697 3.960 0.027 0.000 0.247 396 G C -0.371 174.432 174.900 -0.160 0.000 1.037 396 G CA 0.290 45.298 45.100 -0.155 0.000 0.622 396 G HN 0.715 nan 8.290 nan 0.000 0.521 397 W N 1.991 123.300 121.300 0.014 0.000 2.253 397 W HA 0.609 5.285 4.660 0.027 0.000 0.322 397 W C 0.778 177.305 176.519 0.013 0.000 1.342 397 W CA -0.396 56.958 57.345 0.015 0.000 1.218 397 W CB 0.505 29.970 29.460 0.008 0.000 1.205 397 W HN 0.218 nan 8.180 nan 0.000 0.551 398 E N 1.775 122.135 120.200 0.267 0.000 2.281 398 E HA 0.249 4.616 4.350 0.027 0.000 0.262 398 E C -0.509 176.179 176.600 0.147 0.000 0.933 398 E CA -1.281 55.213 56.400 0.157 0.000 0.809 398 E CB 1.394 31.151 29.700 0.094 0.000 1.242 398 E HN 0.290 nan 8.360 nan 0.000 0.418 399 K N 0.745 121.201 120.400 0.093 0.000 2.355 399 K HA 0.163 4.499 4.320 0.027 0.000 0.270 399 K C -1.937 174.702 176.600 0.066 0.000 1.003 399 K CA -0.979 55.350 56.287 0.069 0.000 0.957 399 K CB 0.258 32.786 32.500 0.047 0.000 0.939 399 K HN 0.173 nan 8.250 nan 0.000 0.482 400 P HA 0.038 nan 4.420 nan 0.000 0.245 400 P C 0.899 178.223 177.300 0.040 0.000 1.206 400 P CA 0.469 63.595 63.100 0.043 0.000 0.781 400 P CB 0.221 31.941 31.700 0.034 0.000 0.994 401 L N -0.409 120.856 121.223 0.070 0.000 2.095 401 L HA -0.041 4.315 4.340 0.027 0.000 0.204 401 L C 2.500 179.341 176.870 -0.048 0.000 1.080 401 L CA 1.151 56.009 54.840 0.030 0.000 0.759 401 L CB -1.177 40.973 42.059 0.151 0.000 0.914 401 L HN -0.067 nan 8.230 nan 0.000 0.439 402 A N 0.387 123.237 122.820 0.049 0.000 1.971 402 A HA -0.327 4.009 4.320 0.027 0.000 0.222 402 A C 2.461 180.020 177.584 -0.041 0.000 1.182 402 A CA 2.449 54.502 52.037 0.026 0.000 0.649 402 A CB -0.827 18.237 19.000 0.107 0.000 0.818 402 A HN 0.538 nan 8.150 nan 0.000 0.458 403 S N -1.520 114.168 115.700 -0.020 0.000 2.522 403 S HA -0.006 4.480 4.470 0.027 0.000 0.227 403 S C 1.438 176.020 174.600 -0.031 0.000 0.986 403 S CA 0.972 59.163 58.200 -0.016 0.000 0.929 403 S CB -0.072 63.129 63.200 0.002 0.000 0.769 403 S HN 0.437 nan 8.310 nan 0.000 0.529 404 K N 1.025 121.385 120.400 -0.067 0.000 2.393 404 K HA 0.340 4.676 4.320 0.027 0.000 0.193 404 K C 0.304 176.869 176.600 -0.059 0.000 1.026 404 K CA -0.143 56.117 56.287 -0.046 0.000 1.064 404 K CB -0.433 32.033 32.500 -0.057 0.000 0.833 404 K HN 0.457 nan 8.250 nan 0.000 0.521 405 L N 2.264 123.402 121.223 -0.142 0.000 2.559 405 L HA -0.017 4.339 4.340 0.027 0.000 0.274 405 L C 0.600 177.443 176.870 -0.045 0.000 1.205 405 L CA 0.003 54.756 54.840 -0.146 0.000 0.907 405 L CB -0.024 41.923 42.059 -0.188 0.000 1.153 405 L HN -0.068 nan 8.230 nan 0.000 0.490 406 L N 4.411 125.621 121.223 -0.021 0.000 2.439 406 L HA 0.182 4.538 4.340 0.027 0.000 0.269 406 L C 0.262 177.149 176.870 0.027 0.000 1.179 406 L CA -0.036 54.789 54.840 -0.025 0.000 0.828 406 L CB 0.342 42.343 42.059 -0.097 0.000 1.106 406 L HN 0.575 nan 8.230 nan 0.000 0.467 407 K N 3.287 123.682 120.400 -0.009 0.000 2.274 407 K HA 0.396 4.733 4.320 0.027 0.000 0.262 407 K C -2.439 174.100 176.600 -0.102 0.000 0.961 407 K CA -1.810 54.465 56.287 -0.021 0.000 0.833 407 K CB 1.594 34.076 32.500 -0.030 0.000 1.102 407 K HN 0.224 nan 8.250 nan 0.000 0.436 408 P HA 0.003 nan 4.420 nan 0.000 0.271 408 P C -0.899 176.180 177.300 -0.368 0.000 1.216 408 P CA -0.464 62.268 63.100 -0.613 0.000 0.776 408 P CB 0.763 31.668 31.700 -1.325 0.000 0.881 409 V N -0.707 119.050 119.914 -0.262 0.000 3.159 409 V HA 0.680 4.816 4.120 0.027 0.000 0.308 409 V C -0.738 175.322 176.094 -0.057 0.000 1.190 409 V CA -1.206 61.018 62.300 -0.126 0.000 1.037 409 V CB 2.043 33.828 31.823 -0.063 0.000 1.060 409 V HN 0.504 nan 8.190 nan 0.000 0.437 410 D N 1.960 122.341 120.400 -0.032 0.000 2.511 410 D HA 0.659 5.316 4.640 0.027 0.000 0.276 410 D C 1.247 177.557 176.300 0.016 0.000 1.220 410 D CA 0.074 54.076 54.000 0.004 0.000 1.077 410 D CB 1.106 41.902 40.800 -0.007 0.000 1.126 410 D HN 0.861 nan 8.370 nan 0.000 0.583 411 A N -0.343 122.488 122.820 0.020 0.000 1.972 411 A HA -0.192 4.144 4.320 0.027 0.000 0.219 411 A C 1.623 179.215 177.584 0.012 0.000 1.169 411 A CA 1.261 53.310 52.037 0.020 0.000 0.635 411 A CB -0.789 18.222 19.000 0.018 0.000 0.810 411 A HN 0.579 nan 8.150 nan 0.000 0.446 412 N N -1.232 117.472 118.700 0.005 0.000 2.424 412 N HA 0.140 4.896 4.740 0.027 0.000 0.178 412 N C 1.137 176.646 175.510 -0.002 0.000 1.060 412 N CA 1.126 54.177 53.050 0.002 0.000 0.901 412 N CB 0.317 38.803 38.487 -0.001 0.000 0.979 412 N HN 0.681 nan 8.380 nan 0.000 0.451 413 G N 0.657 109.454 108.800 -0.005 0.000 2.159 413 G HA2 -0.192 3.785 3.960 0.027 0.000 0.170 413 G HA3 -0.192 3.785 3.960 0.027 0.000 0.170 413 G C -0.292 174.595 174.900 -0.020 0.000 1.007 413 G CA -0.493 44.601 45.100 -0.010 0.000 0.672 413 G HN 0.206 nan 8.290 nan 0.000 0.507 414 K N 1.103 121.489 120.400 -0.023 0.000 2.156 414 K HA 0.460 4.796 4.320 0.027 0.000 0.271 414 K C -2.545 174.027 176.600 -0.048 0.000 0.995 414 K CA -1.933 54.336 56.287 -0.030 0.000 0.890 414 K CB 1.548 34.034 32.500 -0.023 0.000 1.073 414 K HN -0.047 nan 8.250 nan 0.000 0.454 415 P HA -0.089 nan 4.420 nan 0.000 0.264 415 P C -0.539 176.709 177.300 -0.088 0.000 1.173 415 P CA 0.732 63.788 63.100 -0.073 0.000 0.761 415 P CB 0.339 32.009 31.700 -0.050 0.000 0.794 416 I N 1.867 122.353 120.570 -0.140 0.000 2.404 416 I HA 0.182 4.368 4.170 0.027 0.000 0.293 416 I C 0.393 176.443 176.117 -0.113 0.000 0.992 416 I CA -0.510 60.703 61.300 -0.144 0.000 1.149 416 I CB 1.653 39.503 38.000 -0.250 0.000 1.315 416 I HN 0.130 nan 8.210 nan 0.000 0.446 417 T N 5.073 119.592 114.554 -0.059 0.000 2.761 417 T HA 0.310 4.677 4.350 0.027 0.000 0.296 417 T C -0.435 174.265 174.700 -0.001 0.000 0.934 417 T CA -0.158 61.928 62.100 -0.024 0.000 1.091 417 T CB 0.110 68.971 68.868 -0.011 0.000 0.896 417 T HN 0.543 nan 8.240 nan 0.000 0.515 418 c N 4.830 123.451 118.600 0.036 0.000 2.547 418 c HA 0.541 5.127 4.570 0.027 0.000 0.313 418 c C 0.526 174.683 174.090 0.112 0.000 1.191 418 c CA -1.640 54.750 56.329 0.101 0.000 1.474 418 c CB 0.983 43.616 42.510 0.206 0.000 2.081 418 c HN 1.013 nan 8.230 nan 0.000 0.476 419 N N 1.238 120.000 118.700 0.103 0.000 2.317 419 N HA 0.060 4.816 4.740 0.027 0.000 0.245 419 N C 0.852 176.439 175.510 0.130 0.000 1.294 419 N CA -0.244 52.861 53.050 0.092 0.000 0.924 419 N CB 0.274 38.799 38.487 0.062 0.000 1.186 419 N HN 0.842 nan 8.380 nan 0.000 0.495 420 E N -1.055 119.207 120.200 0.104 0.000 2.401 420 E HA -0.190 4.176 4.350 0.027 0.000 0.199 420 E C -0.024 176.656 176.600 0.133 0.000 1.023 420 E CA 1.039 57.505 56.400 0.109 0.000 0.859 420 E CB -0.349 29.401 29.700 0.084 0.000 0.780 420 E HN 0.474 nan 8.360 nan 0.000 0.523 421 N N 0.219 119.012 118.700 0.155 0.000 2.336 421 N HA 0.101 4.857 4.740 0.027 0.000 0.189 421 N C 0.811 176.544 175.510 0.372 0.000 1.113 421 N CA 0.841 54.017 53.050 0.210 0.000 0.858 421 N CB 1.094 39.674 38.487 0.156 0.000 0.970 421 N HN 0.418 nan 8.380 nan 0.000 0.471 422 G N 0.210 109.256 108.800 0.410 0.000 2.143 422 G HA2 -0.255 3.721 3.960 0.027 0.000 0.249 422 G HA3 -0.255 3.721 3.960 0.027 0.000 0.249 422 G C -0.274 174.968 174.900 0.569 0.000 0.981 422 G CA -0.097 45.455 45.100 0.754 0.000 0.665 422 G HN 0.299 nan 8.290 nan 0.000 0.528 423 L N 1.605 122.931 121.223 0.171 0.000 2.319 423 L HA 0.681 5.038 4.340 0.027 0.000 0.280 423 L C 0.521 177.408 176.870 0.027 0.000 1.099 423 L CA -0.915 53.838 54.840 -0.144 0.000 0.828 423 L CB 0.500 42.377 42.059 -0.303 0.000 1.150 423 L HN 0.258 nan 8.230 nan 0.000 0.442 424 c N 3.761 122.387 118.600 0.044 0.000 2.435 424 c HA 0.493 5.080 4.570 0.027 0.000 0.333 424 c C 0.154 174.258 174.090 0.023 0.000 1.202 424 c CA -0.928 55.435 56.329 0.056 0.000 1.830 424 c CB 1.205 43.774 42.510 0.098 0.000 2.326 424 c HN 0.749 nan 8.230 nan 0.000 0.507 425 E N 2.202 122.408 120.200 0.010 0.000 2.146 425 E HA 0.209 4.576 4.350 0.027 0.000 0.282 425 E C -0.475 176.126 176.600 0.002 0.000 0.989 425 E CA -0.023 56.378 56.400 0.002 0.000 0.799 425 E CB 0.403 30.101 29.700 -0.003 0.000 1.088 425 E HN 0.651 nan 8.360 nan 0.000 0.397 426 N N 1.553 120.254 118.700 0.002 0.000 2.756 426 N HA -0.178 4.578 4.740 0.027 0.000 0.248 426 N C -1.248 174.266 175.510 0.006 0.000 1.062 426 N CA 0.867 53.917 53.050 -0.001 0.000 0.696 426 N CB -1.217 37.266 38.487 -0.007 0.000 0.946 426 N HN 0.297 nan 8.380 nan 0.000 0.548 427 S N -1.110 114.603 115.700 0.022 0.000 2.537 427 S HA 0.328 4.814 4.470 0.027 0.000 0.270 427 S C 0.054 174.688 174.600 0.057 0.000 1.142 427 S CA -0.627 57.601 58.200 0.046 0.000 0.870 427 S CB 1.338 64.581 63.200 0.072 0.000 1.112 427 S HN 0.060 nan 8.310 nan 0.000 0.466 428 D N 1.092 121.519 120.400 0.045 0.000 2.317 428 D HA 0.088 4.745 4.640 0.027 0.000 0.211 428 D C 0.334 176.664 176.300 0.051 0.000 0.966 428 D CA 0.502 54.512 54.000 0.016 0.000 0.876 428 D CB -0.067 40.709 40.800 -0.039 0.000 0.927 428 D HN 0.472 nan 8.370 nan 0.000 0.519 429 F N 1.515 121.443 119.950 -0.036 0.000 2.608 429 F HA 0.113 4.656 4.527 0.027 0.000 0.380 429 F C 0.384 176.174 175.800 -0.016 0.000 1.083 429 F CA 0.298 58.270 58.000 -0.047 0.000 1.266 429 F CB 0.484 39.432 39.000 -0.086 0.000 1.076 429 F HN -0.269 nan 8.300 nan 0.000 0.574 430 D N 4.863 125.099 120.400 -0.274 0.000 2.753 430 D HA 0.268 4.924 4.640 0.027 0.000 0.224 430 D C -0.817 175.387 176.300 -0.160 0.000 1.213 430 D CA -0.450 53.576 54.000 0.043 0.000 0.833 430 D CB 1.078 42.026 40.800 0.246 0.000 1.607 430 D HN 0.187 nan 8.370 nan 0.000 0.463 431 F N 0.278 120.412 119.950 0.306 0.000 2.331 431 F HA 0.301 4.844 4.527 0.027 0.000 0.293 431 F C 1.670 177.452 175.800 -0.029 0.000 1.277 431 F CA -0.121 57.923 58.000 0.074 0.000 1.204 431 F CB 0.329 39.306 39.000 -0.038 0.000 1.374 431 F HN 0.177 nan 8.300 nan 0.000 0.520 432 T N -2.099 112.450 114.554 -0.008 0.000 2.929 432 T HA 0.637 5.004 4.350 0.027 0.000 0.284 432 T C -1.389 173.091 174.700 -0.366 0.000 1.014 432 T CA -0.604 61.484 62.100 -0.021 0.000 1.051 432 T CB 0.947 69.865 68.868 0.082 0.000 1.028 432 T HN 0.342 nan 8.240 nan 0.000 0.485 433 Y N 0.455 120.822 120.300 0.111 0.000 2.421 433 Y HA 0.424 4.990 4.550 0.027 0.000 0.339 433 Y C 1.025 176.981 175.900 0.093 0.000 0.996 433 Y CA -0.510 57.645 58.100 0.091 0.000 1.046 433 Y CB 1.980 40.465 38.460 0.042 0.000 1.226 433 Y HN 1.127 nan 8.280 nan 0.000 0.445 434 T N -0.395 114.284 114.554 0.208 0.000 3.897 434 T HA -0.265 4.101 4.350 0.027 0.000 0.353 434 T C -0.047 174.731 174.700 0.129 0.000 0.758 434 T CA 0.958 63.151 62.100 0.156 0.000 1.883 434 T CB -1.500 67.465 68.868 0.162 0.000 1.849 434 T HN 0.742 nan 8.240 nan 0.000 0.791 438 A N 2.418 125.119 122.820 -0.197 0.000 2.906 438 A HA 0.563 4.900 4.320 0.027 0.000 0.289 438 A C 0.087 177.819 177.584 0.246 0.000 1.675 438 A CA -0.421 51.639 52.037 0.040 0.000 1.372 438 A CB -0.472 18.593 19.000 0.108 0.000 1.091 438 A HN 0.640 nan 8.150 nan 0.000 0.579 439 W N 0.624 121.981 121.300 0.095 0.000 2.594 439 W HA 0.611 5.287 4.660 0.026 0.000 0.365 439 W C -0.126 176.441 176.519 0.079 0.000 1.196 439 W CA -1.549 55.840 57.345 0.073 0.000 1.258 439 W CB 0.620 30.118 29.460 0.063 0.000 1.405 439 W HN 0.281 nan 8.180 nan 0.000 0.640 440 I N 2.371 123.121 120.570 0.300 0.000 2.328 440 I HA 0.094 4.280 4.170 0.027 0.000 0.287 440 I C 0.742 176.945 176.117 0.143 0.000 1.012 440 I CA -0.430 60.973 61.300 0.171 0.000 1.195 440 I CB 0.757 38.813 38.000 0.093 0.000 1.350 440 I HN 0.247 nan 8.210 nan 0.000 0.464 441 S N 3.378 119.155 115.700 0.127 0.000 2.596 441 S HA 0.057 4.543 4.470 0.027 0.000 0.260 441 S C 1.399 176.043 174.600 0.074 0.000 1.336 441 S CA -0.123 58.151 58.200 0.123 0.000 0.993 441 S CB 1.175 64.413 63.200 0.063 0.000 0.923 441 S HN 0.731 nan 8.310 nan 0.000 0.567 442 S N 0.462 116.230 115.700 0.113 0.000 2.465 442 S HA -0.115 4.372 4.470 0.027 0.000 0.241 442 S C 1.362 175.971 174.600 0.014 0.000 1.000 442 S CA 0.929 59.169 58.200 0.067 0.000 0.964 442 S CB -0.540 62.718 63.200 0.098 0.000 0.763 442 S HN 0.766 nan 8.310 nan 0.000 0.512 443 K N 0.679 121.047 120.400 -0.052 0.000 2.296 443 K HA 0.179 4.515 4.320 0.027 0.000 0.200 443 K C 1.508 178.067 176.600 -0.069 0.000 1.048 443 K CA 0.535 56.747 56.287 -0.125 0.000 0.966 443 K CB -0.310 32.008 32.500 -0.304 0.000 0.754 443 K HN 0.580 nan 8.250 nan 0.000 0.466 444 G N 1.493 110.273 108.800 -0.033 0.000 2.176 444 G HA2 -0.260 3.717 3.960 0.027 0.000 0.232 444 G HA3 -0.260 3.717 3.960 0.027 0.000 0.232 444 G C 0.289 175.195 174.900 0.010 0.000 0.986 444 G CA 0.406 45.503 45.100 -0.005 0.000 0.643 444 G HN 0.400 nan 8.290 nan 0.000 0.522 445 T N -1.189 113.360 114.554 -0.008 0.000 2.874 445 T HA 0.680 5.046 4.350 0.027 0.000 0.281 445 T C 0.145 174.895 174.700 0.083 0.000 0.994 445 T CA -0.538 61.578 62.100 0.026 0.000 1.015 445 T CB 2.507 71.366 68.868 -0.014 0.000 1.028 445 T HN 0.938 nan 8.240 nan 0.000 0.523 446 L N 2.901 124.206 121.223 0.137 0.000 2.260 446 L HA 0.455 4.811 4.340 0.027 0.000 0.289 446 L C 0.391 177.400 176.870 0.232 0.000 1.057 446 L CA -0.028 54.931 54.840 0.198 0.000 0.811 446 L CB 0.530 42.712 42.059 0.206 0.000 1.184 446 L HN 1.040 nan 8.230 nan 0.000 0.429 447 T N 3.738 118.415 114.554 0.204 0.000 2.829 447 T HA 0.763 5.129 4.350 0.027 0.000 0.282 447 T C -0.090 174.701 174.700 0.152 0.000 0.990 447 T CA -0.586 61.623 62.100 0.181 0.000 1.028 447 T CB 1.019 69.975 68.868 0.146 0.000 0.951 447 T HN 0.454 nan 8.240 nan 0.000 0.460 448 I N 1.990 122.661 120.570 0.170 0.000 2.769 448 I HA 0.428 4.615 4.170 0.027 0.000 0.298 448 I C -1.180 175.027 176.117 0.151 0.000 1.128 448 I CA -1.262 60.120 61.300 0.135 0.000 1.031 448 I CB 2.708 40.834 38.000 0.210 0.000 1.235 448 I HN 0.699 nan 8.210 nan 0.000 0.423 449 F N 4.431 124.363 119.950 -0.031 0.000 2.371 449 F HA 0.298 4.841 4.527 0.026 0.000 0.363 449 F C 0.115 175.959 175.800 0.074 0.000 1.122 449 F CA -0.376 57.633 58.000 0.014 0.000 1.129 449 F CB 0.595 39.526 39.000 -0.114 0.000 1.173 449 F HN 0.383 nan 8.300 nan 0.000 0.489 450 D N 5.143 125.549 120.400 0.010 0.000 2.468 450 D HA 0.110 4.766 4.640 0.027 0.000 0.218 450 D C 0.700 177.072 176.300 0.121 0.000 1.155 450 D CA 0.016 54.086 54.000 0.117 0.000 0.924 450 D CB 0.269 41.139 40.800 0.117 0.000 1.029 450 D HN 0.595 nan 8.370 nan 0.000 0.515 451 N N 2.133 121.021 118.700 0.313 0.000 2.069 451 N HA -0.052 4.704 4.740 0.027 0.000 0.191 451 N C 1.599 177.267 175.510 0.263 0.000 1.031 451 N CA 1.733 54.988 53.050 0.341 0.000 0.852 451 N CB -0.089 38.544 38.487 0.243 0.000 1.018 451 N HN 0.611 nan 8.380 nan 0.000 0.423 452 G N -0.508 108.420 108.800 0.213 0.000 2.176 452 G HA2 -0.263 3.713 3.960 0.027 0.000 0.232 452 G HA3 -0.263 3.713 3.960 0.027 0.000 0.232 452 G C -0.333 174.630 174.900 0.105 0.000 0.986 452 G CA 0.131 45.284 45.100 0.089 0.000 0.643 452 G HN 0.478 nan 8.290 nan 0.000 0.522 453 D N 0.516 121.066 120.400 0.250 0.000 2.425 453 D HA 0.471 5.128 4.640 0.027 0.000 0.247 453 D C 1.532 177.893 176.300 0.102 0.000 1.147 453 D CA 1.601 55.722 54.000 0.202 0.000 0.879 453 D CB 0.274 41.221 40.800 0.246 0.000 1.179 453 D HN 1.432 nan 8.370 nan 0.000 0.456 454 G N 3.457 112.269 108.800 0.021 0.000 2.153 454 G HA2 -0.354 3.623 3.960 0.027 0.000 0.252 454 G HA3 -0.354 3.623 3.960 0.027 0.000 0.252 454 G C 0.623 175.420 174.900 -0.173 0.000 0.994 454 G CA 0.390 45.483 45.100 -0.011 0.000 0.698 454 G HN 0.742 nan 8.290 nan 0.000 0.521 455 R N 0.148 120.401 120.500 -0.412 0.000 2.523 455 R HA 0.152 4.508 4.340 0.027 0.000 0.281 455 R C 1.127 176.909 176.300 -0.864 0.000 0.969 455 R CA 0.527 55.970 56.100 -1.096 0.000 1.093 455 R CB -0.075 29.688 30.300 -0.897 0.000 0.917 455 R HN 0.552 nan 8.270 nan 0.000 0.408 456 H N 4.189 122.683 119.070 -0.960 0.000 2.820 456 H HA -0.204 4.368 4.556 0.027 0.000 0.295 456 H C 0.474 175.766 175.328 -0.059 0.000 1.187 456 H CA 1.109 57.016 56.048 -0.236 0.000 1.144 456 H CB -1.651 28.047 29.762 -0.107 0.000 1.354 456 H HN 0.747 nan 8.280 nan 0.000 0.395 457 L N -1.677 119.585 121.223 0.066 0.000 3.737 457 L HA -0.319 4.037 4.340 0.027 0.000 0.418 457 L C 0.710 177.608 176.870 0.046 0.000 1.216 457 L CA 1.775 56.675 54.840 0.101 0.000 0.915 457 L CB -1.572 40.573 42.059 0.143 0.000 1.834 457 L HN 0.694 nan 8.230 nan 0.000 0.943 458 E N -2.341 117.864 120.200 0.008 0.000 2.430 458 E HA 0.656 5.022 4.350 0.027 0.000 0.279 458 E C -1.027 175.559 176.600 -0.024 0.000 1.003 458 E CA -1.206 55.195 56.400 0.002 0.000 0.801 458 E CB 1.128 30.838 29.700 0.018 0.000 1.313 458 E HN -0.001 nan 8.360 nan 0.000 0.459 459 Q N 0.859 120.647 119.800 -0.019 0.000 2.230 459 Q HA 0.418 4.774 4.340 0.027 0.000 0.248 459 Q C -2.093 173.889 176.000 -0.029 0.000 0.915 459 Q CA -1.854 53.932 55.803 -0.029 0.000 0.900 459 Q CB 0.914 29.637 28.738 -0.024 0.000 1.229 459 Q HN 0.463 nan 8.270 nan 0.000 0.439 460 P HA 0.189 nan 4.420 nan 0.000 0.277 460 P C -0.068 177.213 177.300 -0.033 0.000 1.271 460 P CA -0.197 62.883 63.100 -0.034 0.000 0.795 460 P CB 0.520 32.192 31.700 -0.047 0.000 1.101 461 A N 0.197 123.000 122.820 -0.029 0.000 1.877 461 A HA -0.031 4.306 4.320 0.027 0.000 0.216 461 A C 0.894 178.451 177.584 -0.044 0.000 1.186 461 A CA 1.364 53.382 52.037 -0.032 0.000 0.620 461 A CB -0.949 18.034 19.000 -0.028 0.000 0.822 461 A HN 0.450 nan 8.150 nan 0.000 0.443 462 L N -1.138 120.050 121.223 -0.058 0.000 2.341 462 L HA 0.310 4.666 4.340 0.027 0.000 0.278 462 L C -1.894 174.913 176.870 -0.105 0.000 1.005 462 L CA -2.110 52.681 54.840 -0.082 0.000 0.818 462 L CB 2.220 44.222 42.059 -0.095 0.000 1.259 462 L HN 0.010 nan 8.230 nan 0.000 0.418 463 P HA -0.194 nan 4.420 nan 0.000 0.217 463 P C 1.441 178.617 177.300 -0.207 0.000 1.148 463 P CA 1.354 64.394 63.100 -0.099 0.000 0.834 463 P CB 0.072 31.733 31.700 -0.065 0.000 0.783 464 T N -4.772 109.527 114.554 -0.424 0.000 3.163 464 T HA -0.009 4.357 4.350 0.027 0.000 0.260 464 T C 1.407 175.942 174.700 -0.276 0.000 1.156 464 T CA 0.611 62.249 62.100 -0.770 0.000 1.072 464 T CB -1.016 67.454 68.868 -0.665 0.000 0.937 464 T HN 0.036 nan 8.240 nan 0.000 0.528 465 M N 0.190 119.704 119.600 -0.144 0.000 2.561 465 M HA 0.268 4.764 4.480 0.027 0.000 0.238 465 M C 0.373 176.677 176.300 0.006 0.000 1.131 465 M CA 0.228 55.503 55.300 -0.042 0.000 1.046 465 M CB 0.079 32.656 32.600 -0.038 0.000 1.532 465 M HN 0.081 nan 8.290 nan 0.000 0.497 466 K N 0.691 121.037 120.400 -0.090 0.000 2.144 466 K HA 0.351 4.687 4.320 0.027 0.000 0.270 466 K C -0.978 175.523 176.600 -0.166 0.000 1.005 466 K CA -0.269 55.825 56.287 -0.322 0.000 0.932 466 K CB 0.838 32.817 32.500 -0.869 0.000 1.021 466 K HN 0.032 nan 8.250 nan 0.000 0.462 467 Y N -2.481 117.718 120.300 -0.168 0.000 2.615 467 Y HA 0.626 5.192 4.550 0.027 0.000 0.341 467 Y C -0.796 175.240 175.900 0.227 0.000 1.089 467 Y CA -1.209 56.929 58.100 0.063 0.000 1.049 467 Y CB 1.402 39.868 38.460 0.011 0.000 1.296 467 Y HN 0.325 nan 8.280 nan 0.000 0.470 468 S N 0.954 116.890 115.700 0.394 0.000 2.607 468 S HA 0.742 5.229 4.470 0.027 0.000 0.303 468 S C -1.019 173.675 174.600 0.156 0.000 1.086 468 S CA -1.140 57.177 58.200 0.196 0.000 0.995 468 S CB 1.548 64.824 63.200 0.128 0.000 1.084 468 S HN 0.627 nan 8.310 nan 0.000 0.507 469 R N 0.682 121.166 120.500 -0.027 0.000 2.686 469 R HA 0.471 4.827 4.340 0.027 0.000 0.283 469 R C -1.441 174.898 176.300 0.065 0.000 0.978 469 R CA -0.711 55.404 56.100 0.025 0.000 0.897 469 R CB 1.043 31.391 30.300 0.081 0.000 1.192 469 R HN 0.402 nan 8.270 nan 0.000 0.457 470 F N 1.651 121.610 119.950 0.014 0.000 2.443 470 F HA 0.419 4.962 4.527 0.026 0.000 0.353 470 F C 0.607 176.531 175.800 0.207 0.000 1.101 470 F CA -0.961 57.135 58.000 0.161 0.000 1.226 470 F CB 0.871 40.153 39.000 0.469 0.000 1.140 470 F HN 0.114 nan 8.300 nan 0.000 0.557 471 V N 2.856 122.993 119.914 0.372 0.000 3.087 471 V HA 0.591 4.727 4.120 0.027 0.000 0.306 471 V C -1.424 174.756 176.094 0.143 0.000 1.187 471 V CA -0.508 61.902 62.300 0.184 0.000 0.999 471 V CB 2.349 34.167 31.823 -0.007 0.000 1.049 471 V HN 0.891 nan 8.190 nan 0.000 0.431 472 E N 3.258 123.436 120.200 -0.038 0.000 2.314 472 E HA 0.619 4.985 4.350 0.027 0.000 0.272 472 E C -2.255 174.172 176.600 -0.289 0.000 0.884 472 E CA -0.523 55.874 56.400 -0.004 0.000 0.753 472 E CB 2.408 32.197 29.700 0.149 0.000 1.213 472 E HN 0.685 nan 8.360 nan 0.000 0.432 473 Y N 1.231 121.568 120.300 0.063 0.000 2.545 473 Y HA 0.400 4.967 4.550 0.028 0.000 0.348 473 Y C -0.353 175.555 175.900 0.012 0.000 1.002 473 Y CA -0.956 57.159 58.100 0.025 0.000 1.039 473 Y CB 2.183 40.636 38.460 -0.011 0.000 1.271 473 Y HN 0.305 nan 8.280 nan 0.000 0.467 474 K N 3.377 123.877 120.400 0.167 0.000 2.358 474 K HA 0.608 4.944 4.320 0.027 0.000 0.260 474 K C -1.524 175.098 176.600 0.037 0.000 0.956 474 K CA -0.291 56.042 56.287 0.078 0.000 0.834 474 K CB 0.776 33.312 32.500 0.059 0.000 1.102 474 K HN 0.629 nan 8.250 nan 0.000 0.431 475 I N 2.877 123.425 120.570 -0.037 0.000 2.404 475 I HA 0.170 4.356 4.170 0.027 0.000 0.293 475 I C -0.468 175.589 176.117 -0.100 0.000 0.992 475 I CA -0.789 60.421 61.300 -0.151 0.000 1.149 475 I CB 1.687 39.464 38.000 -0.371 0.000 1.315 475 I HN 0.587 nan 8.210 nan 0.000 0.446 476 D N 6.181 126.524 120.400 -0.095 0.000 2.373 476 D HA 0.168 4.824 4.640 0.027 0.000 0.227 476 D C 0.670 176.931 176.300 -0.065 0.000 1.091 476 D CA -0.163 53.805 54.000 -0.053 0.000 0.840 476 D CB 1.376 42.158 40.800 -0.030 0.000 1.060 476 D HN 0.530 nan 8.370 nan 0.000 0.502 477 E N 2.748 122.936 120.200 -0.020 0.000 2.112 477 E HA -0.109 4.257 4.350 0.027 0.000 0.190 477 E C 1.543 178.168 176.600 0.041 0.000 0.979 477 E CA 0.381 56.804 56.400 0.038 0.000 0.814 477 E CB 0.523 30.306 29.700 0.137 0.000 0.762 477 E HN 0.428 nan 8.360 nan 0.000 0.460 478 K N 1.675 122.091 120.400 0.026 0.000 1.985 478 K HA -0.168 4.168 4.320 0.027 0.000 0.210 478 K C 2.004 178.611 176.600 0.011 0.000 1.047 478 K CA 1.334 57.634 56.287 0.021 0.000 0.932 478 K CB 0.064 32.573 32.500 0.015 0.000 0.716 478 K HN -0.083 nan 8.250 nan 0.000 0.439 479 K N -0.992 119.407 120.400 -0.001 0.000 2.211 479 K HA -0.053 4.283 4.320 0.027 0.000 0.203 479 K C 0.832 177.424 176.600 -0.013 0.000 1.050 479 K CA 0.861 57.144 56.287 -0.008 0.000 0.945 479 K CB 0.007 32.499 32.500 -0.013 0.000 0.732 479 K HN 0.547 nan 8.250 nan 0.000 0.451 480 G N 2.397 111.185 108.800 -0.021 0.000 2.212 480 G HA2 -0.243 3.733 3.960 0.027 0.000 0.255 480 G HA3 -0.243 3.733 3.960 0.027 0.000 0.255 480 G C 0.048 174.913 174.900 -0.058 0.000 1.062 480 G CA 0.539 45.620 45.100 -0.032 0.000 0.815 480 G HN 0.421 nan 8.290 nan 0.000 0.497 481 T N -3.344 111.166 114.554 -0.074 0.000 2.932 481 T HA 0.800 5.166 4.350 0.027 0.000 0.289 481 T C -0.335 174.313 174.700 -0.086 0.000 1.039 481 T CA -0.392 61.667 62.100 -0.069 0.000 1.024 481 T CB 2.983 71.823 68.868 -0.046 0.000 1.090 481 T HN 1.494 nan 8.240 nan 0.000 0.496 482 V N 1.418 121.309 119.914 -0.037 0.000 2.656 482 V HA 0.657 4.793 4.120 0.027 0.000 0.307 482 V C -1.342 174.873 176.094 0.202 0.000 1.051 482 V CA -0.647 61.682 62.300 0.048 0.000 0.893 482 V CB 1.799 33.664 31.823 0.071 0.000 0.999 482 V HN 1.142 nan 8.190 nan 0.000 0.426 483 Q N 4.529 124.489 119.800 0.267 0.000 2.310 483 Q HA 0.407 4.763 4.340 0.027 0.000 0.270 483 Q C -0.889 175.284 176.000 0.288 0.000 1.025 483 Q CA -0.527 55.449 55.803 0.288 0.000 0.772 483 Q CB 1.842 30.660 28.738 0.133 0.000 1.253 483 Q HN 0.863 nan 8.270 nan 0.000 0.450 484 Q N 3.051 123.015 119.800 0.274 0.000 2.281 484 Q HA 0.150 4.506 4.340 0.027 0.000 0.267 484 Q C 0.283 176.239 176.000 -0.073 0.000 1.053 484 Q CA -0.025 55.673 55.803 -0.176 0.000 0.905 484 Q CB 0.830 29.317 28.738 -0.418 0.000 1.195 484 Q HN 0.654 nan 8.270 nan 0.000 0.398 485 V N 2.497 122.369 119.914 -0.070 0.000 3.477 485 V HA 0.446 4.582 4.120 0.027 0.000 0.297 485 V C -0.636 175.549 176.094 0.151 0.000 1.433 485 V CA -0.247 62.082 62.300 0.048 0.000 1.052 485 V CB -0.200 31.676 31.823 0.088 0.000 0.895 485 V HN 0.776 nan 8.190 nan 0.000 0.438 486 W N 1.143 122.350 121.300 -0.155 0.000 4.150 486 W HA 0.545 5.219 4.660 0.024 0.000 0.264 486 W C -1.347 175.096 176.519 -0.126 0.000 1.296 486 W CA -0.175 57.087 57.345 -0.138 0.000 1.270 486 W CB 0.952 30.360 29.460 -0.087 0.000 1.214 486 W HN 0.427 nan 8.180 nan 0.000 0.538 487 E N 3.459 123.371 120.200 -0.480 0.000 2.429 487 E HA 0.750 5.116 4.350 0.027 0.000 0.276 487 E C -2.131 174.032 176.600 -0.728 0.000 0.953 487 E CA -1.213 54.960 56.400 -0.378 0.000 0.787 487 E CB 3.405 32.956 29.700 -0.248 0.000 1.307 487 E HN 0.364 nan 8.360 nan 0.000 0.458 488 Y N -0.472 119.509 120.300 -0.531 0.000 2.465 488 Y HA 0.469 5.036 4.550 0.027 0.000 0.323 488 Y C 0.218 175.829 175.900 -0.482 0.000 1.191 488 Y CA 0.396 58.146 58.100 -0.584 0.000 1.082 488 Y CB 1.896 39.977 38.460 -0.632 0.000 1.334 488 Y HN 0.917 nan 8.280 nan 0.000 0.449 489 G N 4.366 112.353 108.800 -1.355 0.000 2.253 489 G HA2 -0.302 3.675 3.960 0.027 0.000 0.209 489 G HA3 -0.302 3.675 3.960 0.027 0.000 0.209 489 G C 1.088 175.624 174.900 -0.607 0.000 0.997 489 G CA 0.341 44.698 45.100 -1.239 0.000 0.640 489 G HN 0.824 nan 8.290 nan 0.000 0.496 490 K N 0.988 121.127 120.400 -0.434 0.000 2.103 490 K HA -0.078 4.258 4.320 0.027 0.000 0.207 490 K C 1.695 177.982 176.600 -0.522 0.000 1.048 490 K CA 1.906 57.933 56.287 -0.434 0.000 0.930 490 K CB -0.180 32.015 32.500 -0.509 0.000 0.716 490 K HN 0.495 nan 8.250 nan 0.000 0.444 491 E N -0.273 119.620 120.200 -0.512 0.000 2.437 491 E HA 0.033 4.399 4.350 0.027 0.000 0.189 491 E C 0.993 177.366 176.600 -0.379 0.000 1.054 491 E CA -0.096 56.056 56.400 -0.413 0.000 0.874 491 E CB 0.435 29.907 29.700 -0.381 0.000 1.011 491 E HN 0.248 nan 8.360 nan 0.000 0.474 492 R N 0.022 120.265 120.500 -0.428 0.000 2.334 492 R HA 0.172 4.528 4.340 0.027 0.000 0.212 492 R C 1.073 177.321 176.300 -0.087 0.000 0.897 492 R CA 0.342 56.239 56.100 -0.338 0.000 1.056 492 R CB 0.628 30.535 30.300 -0.654 0.000 1.046 492 R HN 0.184 nan 8.270 nan 0.000 0.513 493 G N 1.404 110.182 108.800 -0.035 0.000 2.564 493 G HA2 -0.429 3.547 3.960 0.027 0.000 0.273 493 G HA3 -0.429 3.547 3.960 0.027 0.000 0.273 493 G C 0.339 175.403 174.900 0.274 0.000 1.242 493 G CA 0.546 45.713 45.100 0.112 0.000 0.951 493 G HN 0.284 nan 8.290 nan 0.000 0.564 494 Y N 1.573 121.955 120.300 0.137 0.000 2.224 494 Y HA 0.013 4.579 4.550 0.027 0.000 0.289 494 Y C 2.661 178.726 175.900 0.275 0.000 1.146 494 Y CA 2.401 60.625 58.100 0.206 0.000 1.182 494 Y CB -0.154 38.402 38.460 0.159 0.000 0.983 494 Y HN 0.409 nan 8.280 nan 0.000 0.524 495 D N -1.371 119.202 120.400 0.288 0.000 2.363 495 D HA -0.087 4.569 4.640 0.027 0.000 0.226 495 D C 0.771 177.143 176.300 0.121 0.000 1.020 495 D CA 0.692 54.802 54.000 0.184 0.000 0.892 495 D CB -0.335 40.595 40.800 0.217 0.000 0.900 495 D HN 0.341 nan 8.370 nan 0.000 0.531 496 F N -0.222 119.722 119.950 -0.011 0.000 2.729 496 F HA 0.168 4.711 4.527 0.027 0.000 0.315 496 F C -0.436 175.391 175.800 0.046 0.000 1.102 496 F CA -0.725 57.262 58.000 -0.021 0.000 1.204 496 F CB 0.324 39.298 39.000 -0.044 0.000 1.052 496 F HN -0.239 nan 8.300 nan 0.000 0.551 497 Y N 1.496 121.766 120.300 -0.049 0.000 2.404 497 Y HA 0.480 5.046 4.550 0.026 0.000 0.344 497 Y C -0.308 175.514 175.900 -0.130 0.000 0.995 497 Y CA -0.817 57.242 58.100 -0.068 0.000 1.201 497 Y CB 0.668 39.053 38.460 -0.126 0.000 1.151 497 Y HN -0.108 nan 8.280 nan 0.000 0.517 498 S N 9.793 125.226 115.700 -0.445 0.000 2.461 498 S HA 0.224 4.711 4.470 0.027 0.000 0.322 498 S C -1.743 172.472 174.600 -0.642 0.000 1.063 498 S CA -1.237 56.672 58.200 -0.486 0.000 1.120 498 S CB 1.126 64.166 63.200 -0.267 0.000 0.968 498 S HN 0.638 nan 8.310 nan 0.000 0.467 499 P HA -0.049 nan 4.420 nan 0.000 0.216 499 P C 0.465 177.696 177.300 -0.115 0.000 1.150 499 P CA 1.046 63.894 63.100 -0.421 0.000 0.837 499 P CB -0.143 31.506 31.700 -0.085 0.000 0.786 500 I N -6.242 114.248 120.570 -0.132 0.000 3.322 500 I HA 0.577 4.763 4.170 0.027 0.000 0.313 500 I C 0.403 176.450 176.117 -0.117 0.000 1.129 500 I CA -0.675 60.595 61.300 -0.051 0.000 0.963 500 I CB 1.412 39.428 38.000 0.027 0.000 1.273 500 I HN 0.044 nan 8.210 nan 0.000 0.473 501 T N 0.431 114.971 114.554 -0.022 0.000 1.611 501 T HA -0.212 4.154 4.350 0.027 0.000 0.771 501 T C 0.326 174.786 174.700 -0.400 0.000 0.998 501 T CA 0.563 62.619 62.100 -0.074 0.000 4.060 501 T CB -2.162 66.742 68.868 0.058 0.000 2.308 501 T HN 2.542 nan 8.240 nan 0.000 0.396 502 S N -0.800 114.584 115.700 -0.527 0.000 3.646 502 S HA 0.284 4.770 4.470 0.027 0.000 0.756 502 S C -0.669 173.477 174.600 -0.756 0.000 1.075 502 S CA -0.121 57.579 58.200 -0.833 0.000 1.133 502 S CB -0.995 61.146 63.200 -1.765 0.000 0.627 502 S HN 2.068 nan 8.310 nan 0.000 0.435 503 I N 1.541 121.725 120.570 -0.643 0.000 2.908 503 I HA 0.743 4.929 4.170 0.027 0.000 0.300 503 I C -1.604 174.358 176.117 -0.258 0.000 1.385 503 I CA -1.033 60.023 61.300 -0.406 0.000 1.004 503 I CB 1.862 39.686 38.000 -0.293 0.000 1.309 503 I HN 0.985 nan 8.210 nan 0.000 0.449 504 I N 2.426 122.842 120.570 -0.257 0.000 2.934 504 I HA 0.739 4.925 4.170 0.027 0.000 0.306 504 I C -1.202 174.892 176.117 -0.038 0.000 1.110 504 I CA -0.502 60.648 61.300 -0.250 0.000 1.019 504 I CB 2.325 40.089 38.000 -0.395 0.000 1.227 504 I HN 0.702 nan 8.210 nan 0.000 0.434 505 E N 2.737 123.024 120.200 0.146 0.000 2.343 505 E HA 0.212 4.578 4.350 0.027 0.000 0.288 505 E C -2.065 174.673 176.600 0.229 0.000 0.907 505 E CA -0.687 55.892 56.400 0.299 0.000 0.792 505 E CB 1.909 31.878 29.700 0.448 0.000 1.275 505 E HN 0.674 nan 8.360 nan 0.000 0.402 506 Y N 4.056 124.397 120.300 0.069 0.000 2.544 506 Y HA 0.052 4.618 4.550 0.027 0.000 0.330 506 Y C -0.491 175.409 175.900 -0.001 0.000 1.136 506 Y CA 0.304 58.389 58.100 -0.025 0.000 1.417 506 Y CB 0.642 39.020 38.460 -0.136 0.000 1.229 506 Y HN 0.369 nan 8.280 nan 0.000 0.532 507 Q N 6.250 125.591 119.800 -0.765 0.000 2.368 507 Q HA 0.386 4.743 4.340 0.027 0.000 0.256 507 Q C 0.514 175.930 176.000 -0.973 0.000 0.980 507 Q CA 0.192 55.613 55.803 -0.636 0.000 0.887 507 Q CB 1.585 30.176 28.738 -0.245 0.000 1.221 507 Q HN 0.927 nan 8.270 nan 0.000 0.458 508 A N 3.308 125.720 122.820 -0.681 0.000 2.016 508 A HA -0.150 4.187 4.320 0.027 0.000 0.217 508 A C 1.430 178.910 177.584 -0.174 0.000 1.162 508 A CA 1.293 53.128 52.037 -0.336 0.000 0.662 508 A CB -0.038 18.939 19.000 -0.037 0.000 0.812 508 A HN 0.699 nan 8.150 nan 0.000 0.450 509 D N -0.046 120.250 120.400 -0.174 0.000 2.182 509 D HA -0.196 4.460 4.640 0.027 0.000 0.201 509 D C 1.274 177.512 176.300 -0.104 0.000 0.986 509 D CA 1.308 55.235 54.000 -0.122 0.000 0.847 509 D CB -0.315 40.405 40.800 -0.134 0.000 0.942 509 D HN 0.503 nan 8.370 nan 0.000 0.467 510 R N -1.021 119.417 120.500 -0.103 0.000 2.592 510 R HA 0.132 4.488 4.340 0.027 0.000 0.439 510 R C -0.407 175.925 176.300 0.053 0.000 0.995 510 R CA -0.424 55.655 56.100 -0.035 0.000 1.141 510 R CB -0.155 30.086 30.300 -0.099 0.000 1.495 510 R HN -0.097 nan 8.270 nan 0.000 0.579 511 N N 2.265 120.955 118.700 -0.016 0.000 2.686 511 N HA -0.172 4.584 4.740 0.027 0.000 0.261 511 N C -1.126 174.473 175.510 0.149 0.000 1.001 511 N CA 1.376 54.468 53.050 0.071 0.000 0.764 511 N CB -0.434 38.161 38.487 0.180 0.000 0.898 511 N HN 0.491 nan 8.380 nan 0.000 0.544 512 T N -2.409 112.150 114.554 0.009 0.000 2.916 512 T HA 0.624 4.991 4.350 0.027 0.000 0.292 512 T C 0.060 174.785 174.700 0.042 0.000 1.055 512 T CA -1.061 61.116 62.100 0.128 0.000 1.009 512 T CB 1.639 70.642 68.868 0.224 0.000 1.118 512 T HN 0.141 nan 8.240 nan 0.000 0.497 513 M N 3.246 122.936 119.600 0.150 0.000 2.063 513 M HA 0.533 5.029 4.480 0.027 0.000 0.348 513 M C -1.137 175.280 176.300 0.195 0.000 1.180 513 M CA -1.722 53.658 55.300 0.134 0.000 1.059 513 M CB -0.314 32.326 32.600 0.066 0.000 1.544 513 M HN 0.674 nan 8.290 nan 0.000 0.447 514 F N 4.201 124.176 119.950 0.042 0.000 2.399 514 F HA 0.724 5.266 4.527 0.025 0.000 0.342 514 F C 0.244 176.013 175.800 -0.052 0.000 1.106 514 F CA 0.036 58.076 58.000 0.067 0.000 1.196 514 F CB 0.653 39.714 39.000 0.100 0.000 1.163 514 F HN 0.594 nan 8.300 nan 0.000 0.547 515 G N 4.605 112.757 108.800 -1.080 0.000 2.659 515 G HA2 0.554 4.530 3.960 0.027 0.000 0.296 515 G HA3 0.554 4.530 3.960 0.027 0.000 0.296 515 G C -2.474 171.956 174.900 -0.784 0.000 1.369 515 G CA -0.639 43.909 45.100 -0.920 0.000 0.937 515 G HN 0.648 nan 8.290 nan 0.000 0.485 516 F N 1.524 121.119 119.950 -0.591 0.000 2.671 516 F HA 0.630 5.172 4.527 0.026 0.000 0.332 516 F C 0.151 175.756 175.800 -0.325 0.000 1.189 516 F CA -0.875 56.886 58.000 -0.397 0.000 0.988 516 F CB 1.815 40.620 39.000 -0.325 0.000 1.258 516 F HN 0.705 nan 8.300 nan 0.000 0.471 517 G N 2.710 111.088 108.800 -0.703 0.000 2.320 517 G HA2 0.439 4.415 3.960 0.027 0.000 0.300 517 G HA3 0.439 4.415 3.960 0.027 0.000 0.300 517 G C 0.614 174.910 174.900 -1.008 0.000 1.126 517 G CA -0.168 44.522 45.100 -0.684 0.000 0.896 517 G HN 1.031 nan 8.290 nan 0.000 0.436 518 G N 0.665 108.990 108.800 -0.791 0.000 2.744 518 G HA2 0.153 4.129 3.960 0.027 0.000 0.211 518 G HA3 0.153 4.129 3.960 0.027 0.000 0.211 518 G C 1.099 175.871 174.900 -0.214 0.000 1.146 518 G CA 0.797 45.578 45.100 -0.532 0.000 0.787 518 G HN 0.921 nan 8.290 nan 0.000 0.534 519 S N -0.180 115.350 115.700 -0.283 0.000 2.902 519 S HA 0.412 4.898 4.470 0.027 0.000 0.250 519 S C 0.138 174.582 174.600 -0.260 0.000 1.046 519 S CA -0.568 57.498 58.200 -0.223 0.000 1.069 519 S CB -0.104 62.957 63.200 -0.232 0.000 0.967 519 S HN 0.111 nan 8.310 nan 0.000 0.530 520 I N 3.002 123.398 120.570 -0.290 0.000 2.662 520 I HA 0.117 4.303 4.170 0.027 0.000 0.285 520 I C 0.897 176.876 176.117 -0.230 0.000 1.161 520 I CA 0.455 61.551 61.300 -0.340 0.000 1.415 520 I CB -0.369 37.369 38.000 -0.438 0.000 1.385 520 I HN 0.610 nan 8.210 nan 0.000 0.552 521 H N 2.671 121.666 119.070 -0.124 0.000 3.022 521 H HA -0.178 4.395 4.556 0.027 0.000 0.258 521 H C 1.209 176.511 175.328 -0.044 0.000 1.212 521 H CA 0.114 56.143 56.048 -0.032 0.000 1.126 521 H CB -0.898 28.872 29.762 0.014 0.000 1.267 521 H HN 0.594 nan 8.280 nan 0.000 0.345 522 L N -0.112 121.082 121.223 -0.048 0.000 2.081 522 L HA -0.132 4.224 4.340 0.027 0.000 0.212 522 L C 1.553 178.266 176.870 -0.262 0.000 1.080 522 L CA 2.017 56.714 54.840 -0.239 0.000 0.754 522 L CB -0.375 41.401 42.059 -0.472 0.000 0.893 522 L HN 0.290 nan 8.230 nan 0.000 0.433 523 F N -0.907 119.117 119.950 0.123 0.000 2.692 523 F HA 0.183 4.726 4.527 0.027 0.000 0.303 523 F C 0.707 176.580 175.800 0.123 0.000 1.114 523 F CA -0.572 57.507 58.000 0.131 0.000 1.361 523 F CB -0.543 38.557 39.000 0.167 0.000 1.063 523 F HN 0.041 nan 8.300 nan 0.000 0.550 524 D N 1.277 121.812 120.400 0.225 0.000 2.470 524 D HA 0.084 4.740 4.640 0.027 0.000 0.226 524 D C -0.106 176.258 176.300 0.106 0.000 1.196 524 D CA 0.108 54.195 54.000 0.144 0.000 0.979 524 D CB 0.324 41.160 40.800 0.061 0.000 1.059 524 D HN -0.190 nan 8.370 nan 0.000 0.515 525 V N 3.505 123.488 119.914 0.116 0.000 2.555 525 V HA 0.256 4.392 4.120 0.027 0.000 0.299 525 V C 1.794 177.925 176.094 0.061 0.000 1.012 525 V CA 1.239 63.593 62.300 0.088 0.000 1.180 525 V CB 0.214 32.086 31.823 0.081 0.000 0.887 525 V HN 0.869 nan 8.190 nan 0.000 0.476 526 G N 3.408 112.242 108.800 0.057 0.000 2.179 526 G HA2 -0.152 3.824 3.960 0.027 0.000 0.220 526 G HA3 -0.152 3.824 3.960 0.027 0.000 0.220 526 G C 0.027 174.954 174.900 0.044 0.000 0.990 526 G CA -0.306 44.822 45.100 0.046 0.000 0.646 526 G HN 0.586 nan 8.290 nan 0.000 0.517 527 Q N 0.639 120.468 119.800 0.049 0.000 2.235 527 Q HA 0.533 4.889 4.340 0.027 0.000 0.256 527 Q C -2.522 173.512 176.000 0.056 0.000 0.951 527 Q CA -2.140 53.693 55.803 0.050 0.000 0.890 527 Q CB 1.517 30.283 28.738 0.047 0.000 1.279 527 Q HN 0.173 nan 8.270 nan 0.000 0.444 528 P HA 0.012 nan 4.420 nan 0.000 0.266 528 P C -0.519 176.823 177.300 0.071 0.000 1.195 528 P CA 0.310 63.441 63.100 0.051 0.000 0.768 528 P CB 0.402 32.138 31.700 0.059 0.000 0.838 529 T N 1.804 116.378 114.554 0.034 0.000 2.910 529 T HA 0.297 4.663 4.350 0.027 0.000 0.293 529 T C 0.085 174.873 174.700 0.147 0.000 1.015 529 T CA -0.318 61.805 62.100 0.038 0.000 1.094 529 T CB 0.461 69.279 68.868 -0.084 0.000 0.968 529 T HN 0.025 nan 8.240 nan 0.000 0.521 530 V N 2.075 122.027 119.914 0.065 0.000 2.435 530 V HA 0.667 4.803 4.120 0.027 0.000 0.290 530 V C 0.672 176.696 176.094 -0.115 0.000 1.030 530 V CA -0.784 61.511 62.300 -0.009 0.000 0.881 530 V CB 1.660 33.396 31.823 -0.144 0.000 0.983 530 V HN 1.046 nan 8.190 nan 0.000 0.445 531 G N 3.411 112.032 108.800 -0.297 0.000 2.437 531 G HA2 0.524 4.500 3.960 0.027 0.000 0.315 531 G HA3 0.524 4.500 3.960 0.027 0.000 0.315 531 G C -0.629 174.011 174.900 -0.433 0.000 1.210 531 G CA -0.536 44.179 45.100 -0.642 0.000 0.943 531 G HN 0.625 nan 8.290 nan 0.000 0.471 532 K N 3.996 124.056 120.400 -0.567 0.000 2.316 532 K HA 0.387 4.723 4.320 0.027 0.000 0.267 532 K C -0.227 176.299 176.600 -0.124 0.000 1.025 532 K CA -0.642 55.497 56.287 -0.246 0.000 0.896 532 K CB 0.663 33.044 32.500 -0.197 0.000 1.124 532 K HN 0.365 nan 8.250 nan 0.000 0.451 533 L N 4.007 125.263 121.223 0.055 0.000 2.360 533 L HA 0.221 4.577 4.340 0.027 0.000 0.276 533 L C -0.217 176.622 176.870 -0.051 0.000 1.121 533 L CA -0.036 54.808 54.840 0.008 0.000 0.845 533 L CB 0.589 42.554 42.059 -0.156 0.000 1.143 533 L HN 0.687 nan 8.230 nan 0.000 0.452 534 N N 2.064 120.723 118.700 -0.068 0.000 2.310 534 N HA 0.306 5.063 4.740 0.027 0.000 0.292 534 N C -1.433 174.138 175.510 0.100 0.000 1.049 534 N CA -0.699 52.386 53.050 0.059 0.000 0.849 534 N CB 2.015 40.650 38.487 0.246 0.000 1.532 534 N HN 0.534 nan 8.380 nan 0.000 0.479 535 E N 2.454 122.739 120.200 0.142 0.000 2.145 535 E HA 0.373 4.739 4.350 0.027 0.000 0.270 535 E C -0.725 175.898 176.600 0.038 0.000 0.906 535 E CA -0.642 55.864 56.400 0.177 0.000 0.761 535 E CB 1.592 31.441 29.700 0.249 0.000 1.116 535 E HN 0.314 nan 8.360 nan 0.000 0.408 536 I N 2.521 123.143 120.570 0.086 0.000 2.354 536 I HA 0.141 4.327 4.170 0.027 0.000 0.292 536 I C 0.361 176.549 176.117 0.120 0.000 0.989 536 I CA -0.697 60.607 61.300 0.007 0.000 1.188 536 I CB 1.281 39.226 38.000 -0.093 0.000 1.342 536 I HN 0.520 nan 8.210 nan 0.000 0.457 537 D N 4.269 124.725 120.400 0.093 0.000 2.458 537 D HA -0.130 4.526 4.640 0.027 0.000 0.243 537 D C 0.591 177.073 176.300 0.304 0.000 1.146 537 D CA 0.304 54.413 54.000 0.183 0.000 0.877 537 D CB 1.008 41.889 40.800 0.134 0.000 1.176 537 D HN 0.501 nan 8.370 nan 0.000 0.461 538 Y N 4.574 125.002 120.300 0.212 0.000 2.293 538 Y HA -0.133 4.432 4.550 0.025 0.000 0.291 538 Y C 2.313 178.439 175.900 0.376 0.000 1.137 538 Y CA 1.578 59.824 58.100 0.243 0.000 1.202 538 Y CB 0.231 38.746 38.460 0.093 0.000 0.990 538 Y HN 0.430 nan 8.280 nan 0.000 0.537 539 K N -0.804 119.768 120.400 0.287 0.000 2.029 539 K HA -0.080 4.256 4.320 0.027 0.000 0.205 539 K C 2.042 178.711 176.600 0.116 0.000 1.042 539 K CA 1.741 58.136 56.287 0.180 0.000 0.949 539 K CB -0.294 32.313 32.500 0.179 0.000 0.740 539 K HN 0.350 nan 8.250 nan 0.000 0.442 540 T N -1.708 112.915 114.554 0.116 0.000 3.067 540 T HA 0.137 4.503 4.350 0.027 0.000 0.257 540 T C 0.390 175.118 174.700 0.047 0.000 1.105 540 T CA 0.195 62.335 62.100 0.067 0.000 1.104 540 T CB -0.060 68.846 68.868 0.064 0.000 0.925 540 T HN 0.267 nan 8.240 nan 0.000 0.498 541 K N 0.834 121.283 120.400 0.083 0.000 3.274 541 K HA -0.157 4.179 4.320 0.027 0.000 0.300 541 K C -0.615 175.990 176.600 0.009 0.000 1.230 541 K CA 0.798 57.113 56.287 0.046 0.000 0.884 541 K CB -1.793 30.712 32.500 0.010 0.000 1.242 541 K HN 0.663 nan 8.250 nan 0.000 0.467 542 E N 1.015 121.225 120.200 0.016 0.000 2.344 542 E HA 0.141 4.507 4.350 0.027 0.000 0.270 542 E C 0.092 176.664 176.600 -0.047 0.000 1.021 542 E CA -0.343 56.053 56.400 -0.006 0.000 0.887 542 E CB 1.021 30.724 29.700 0.004 0.000 0.997 542 E HN -0.046 nan 8.360 nan 0.000 0.429 543 V N 5.628 125.512 119.914 -0.050 0.000 2.409 543 V HA -0.076 4.060 4.120 0.027 0.000 0.270 543 V C 1.118 177.141 176.094 -0.117 0.000 1.019 543 V CA 0.443 62.700 62.300 -0.070 0.000 1.066 543 V CB 0.148 31.959 31.823 -0.021 0.000 1.021 543 V HN 0.617 nan 8.190 nan 0.000 0.476 544 K N 3.794 124.059 120.400 -0.226 0.000 2.242 544 K HA 0.220 4.556 4.320 0.027 0.000 0.200 544 K C 0.121 176.493 176.600 -0.379 0.000 1.050 544 K CA 0.654 56.660 56.287 -0.469 0.000 0.981 544 K CB 0.576 32.436 32.500 -1.067 0.000 0.795 544 K HN 0.488 nan 8.250 nan 0.000 0.477 545 V N 1.099 120.897 119.914 -0.194 0.000 2.808 545 V HA 0.327 4.464 4.120 0.027 0.000 0.308 545 V C -1.254 174.845 176.094 0.008 0.000 1.099 545 V CA -1.002 61.280 62.300 -0.030 0.000 0.920 545 V CB 2.510 34.395 31.823 0.104 0.000 1.014 545 V HN 0.113 nan 8.190 nan 0.000 0.425 546 E N 4.036 124.252 120.200 0.027 0.000 2.287 546 E HA 0.705 5.071 4.350 0.027 0.000 0.274 546 E C -1.890 174.733 176.600 0.037 0.000 0.896 546 E CA -0.437 55.985 56.400 0.036 0.000 0.788 546 E CB 1.720 31.453 29.700 0.054 0.000 1.244 546 E HN 0.697 nan 8.360 nan 0.000 0.408 547 I N 3.150 123.731 120.570 0.018 0.000 2.534 547 I HA 0.355 4.541 4.170 0.027 0.000 0.288 547 I C -1.036 175.099 176.117 0.030 0.000 1.077 547 I CA -1.030 60.290 61.300 0.033 0.000 1.051 547 I CB 2.058 40.076 38.000 0.031 0.000 1.234 547 I HN 0.428 nan 8.210 nan 0.000 0.425 548 D N 5.075 125.499 120.400 0.041 0.000 2.168 548 D HA 0.506 5.162 4.640 0.027 0.000 0.246 548 D C -0.651 175.676 176.300 0.046 0.000 1.050 548 D CA -0.151 53.862 54.000 0.021 0.000 0.857 548 D CB 2.747 43.557 40.800 0.018 0.000 1.169 548 D HN 0.039 nan 8.370 nan 0.000 0.453 549 V N 2.981 122.901 119.914 0.010 0.000 2.448 549 V HA 0.376 4.512 4.120 0.027 0.000 0.295 549 V C -0.476 175.621 176.094 0.005 0.000 1.025 549 V CA -0.810 61.508 62.300 0.030 0.000 0.859 549 V CB 1.457 33.291 31.823 0.018 0.000 0.988 549 V HN 0.299 nan 8.190 nan 0.000 0.431 550 L N 4.319 125.595 121.223 0.088 0.000 2.296 550 L HA 0.530 4.886 4.340 0.027 0.000 0.286 550 L C 0.725 177.676 176.870 0.135 0.000 1.023 550 L CA 0.190 55.105 54.840 0.125 0.000 0.812 550 L CB 1.924 44.032 42.059 0.081 0.000 1.223 550 L HN 0.848 nan 8.230 nan 0.000 0.421 551 S N 0.549 116.345 115.700 0.159 0.000 2.563 551 S HA 0.033 4.519 4.470 0.027 0.000 0.284 551 S C 0.822 175.374 174.600 -0.079 0.000 1.331 551 S CA -0.063 58.122 58.200 -0.025 0.000 1.047 551 S CB 0.454 63.534 63.200 -0.201 0.000 0.859 551 S HN 0.735 nan 8.310 nan 0.000 0.514 552 D N 0.992 121.293 120.400 -0.165 0.000 2.355 552 D HA 0.048 4.704 4.640 0.027 0.000 0.218 552 D C 0.050 176.313 176.300 -0.062 0.000 1.004 552 D CA 0.401 54.331 54.000 -0.116 0.000 0.880 552 D CB 0.056 40.765 40.800 -0.152 0.000 0.911 552 D HN 0.560 nan 8.370 nan 0.000 0.528 553 K N 0.551 120.900 120.400 -0.083 0.000 2.426 553 K HA 0.458 4.794 4.320 0.027 0.000 0.251 553 K C -2.920 173.675 176.600 -0.009 0.000 0.941 553 K CA -2.188 54.093 56.287 -0.010 0.000 0.808 553 K CB 2.597 35.127 32.500 0.049 0.000 1.265 553 K HN -0.207 nan 8.250 nan 0.000 0.432 554 P HA 0.049 nan 4.420 nan 0.000 0.269 554 P C -1.026 176.328 177.300 0.090 0.000 1.209 554 P CA 0.080 63.212 63.100 0.055 0.000 0.776 554 P CB 0.141 31.880 31.700 0.065 0.000 0.876 555 N N -0.700 118.025 118.700 0.042 0.000 2.738 555 N HA -0.238 4.518 4.740 0.027 0.000 0.249 555 N C -0.420 175.142 175.510 0.087 0.000 1.047 555 N CA 0.457 53.532 53.050 0.042 0.000 0.707 555 N CB -1.365 37.167 38.487 0.075 0.000 0.937 555 N HN 0.559 nan 8.380 nan 0.000 0.545 556 Q N 0.860 120.599 119.800 -0.103 0.000 2.464 556 Q HA 0.272 4.628 4.340 0.027 0.000 0.256 556 Q C -0.571 175.177 176.000 -0.420 0.000 1.020 556 Q CA -0.434 55.145 55.803 -0.374 0.000 0.716 556 Q CB 1.138 29.469 28.738 -0.679 0.000 1.230 556 Q HN 0.255 nan 8.270 nan 0.000 0.494 557 T N 2.258 116.650 114.554 -0.269 0.000 2.903 557 T HA 0.090 4.456 4.350 0.027 0.000 0.314 557 T C -0.207 174.344 174.700 -0.250 0.000 1.078 557 T CA 0.096 62.068 62.100 -0.214 0.000 1.114 557 T CB 0.319 69.159 68.868 -0.047 0.000 0.987 557 T HN 0.535 nan 8.240 nan 0.000 0.548 558 H N 2.300 121.424 119.070 0.089 0.000 2.544 558 H HA 0.253 4.826 4.556 0.028 0.000 0.342 558 H C -0.050 175.481 175.328 0.339 0.000 1.185 558 H CA -0.494 55.703 56.048 0.248 0.000 1.264 558 H CB 1.125 31.087 29.762 0.334 0.000 1.607 558 H HN 0.754 nan 8.280 nan 0.000 0.550 559 Y N 0.881 121.433 120.300 0.419 0.000 2.331 559 Y HA 0.257 4.824 4.550 0.028 0.000 0.282 559 Y C 0.336 176.402 175.900 0.277 0.000 1.140 559 Y CA 0.604 58.873 58.100 0.281 0.000 1.198 559 Y CB 0.786 39.417 38.460 0.285 0.000 1.159 559 Y HN 0.433 nan 8.280 nan 0.000 0.512 560 R N -0.756 119.766 120.500 0.037 0.000 2.795 560 R HA 0.725 5.081 4.340 0.027 0.000 0.268 560 R C -1.704 174.352 176.300 -0.408 0.000 1.041 560 R CA -0.638 55.374 56.100 -0.147 0.000 0.927 560 R CB 1.878 32.047 30.300 -0.218 0.000 1.235 560 R HN 0.199 nan 8.270 nan 0.000 0.463 561 A N 0.990 123.561 122.820 -0.414 0.000 2.556 561 A HA 0.790 5.126 4.320 0.027 0.000 0.294 561 A C -1.859 175.753 177.584 0.048 0.000 1.091 561 A CA -0.533 51.270 52.037 -0.389 0.000 0.704 561 A CB 1.446 20.006 19.000 -0.735 0.000 1.300 561 A HN 0.301 nan 8.150 nan 0.000 0.406 562 L N 0.362 121.567 121.223 -0.030 0.000 2.388 562 L HA 0.548 4.904 4.340 0.027 0.000 0.264 562 L C -0.446 176.253 176.870 -0.285 0.000 0.998 562 L CA -0.212 54.577 54.840 -0.084 0.000 0.817 562 L CB 1.895 43.938 42.059 -0.027 0.000 1.338 562 L HN 0.705 nan 8.230 nan 0.000 0.414 563 L N 3.757 124.658 121.223 -0.536 0.000 2.283 563 L HA 0.551 4.907 4.340 0.027 0.000 0.287 563 L C -0.457 176.208 176.870 -0.340 0.000 1.073 563 L CA -0.665 53.850 54.840 -0.542 0.000 0.822 563 L CB 0.810 42.474 42.059 -0.658 0.000 1.186 563 L HN 0.559 nan 8.230 nan 0.000 0.436 564 V N 2.769 122.490 119.914 -0.320 0.000 2.547 564 V HA 0.613 4.749 4.120 0.027 0.000 0.299 564 V C -0.307 175.626 176.094 -0.268 0.000 1.040 564 V CA -0.804 61.349 62.300 -0.246 0.000 0.913 564 V CB 1.674 33.352 31.823 -0.241 0.000 0.992 564 V HN 0.753 nan 8.190 nan 0.000 0.449 565 R N 3.760 124.104 120.500 -0.259 0.000 2.371 565 R HA 0.411 4.768 4.340 0.027 0.000 0.312 565 R C -2.270 173.852 176.300 -0.296 0.000 0.980 565 R CA -1.691 54.264 56.100 -0.240 0.000 0.867 565 R CB 1.799 31.976 30.300 -0.205 0.000 1.163 565 R HN 0.471 nan 8.270 nan 0.000 0.492 566 P HA -0.285 nan 4.420 nan 0.000 0.217 566 P C 1.044 178.193 177.300 -0.252 0.000 1.148 566 P CA 1.279 64.153 63.100 -0.376 0.000 0.834 566 P CB 0.297 31.975 31.700 -0.036 0.000 0.783 567 Q N -0.803 118.938 119.800 -0.098 0.000 2.451 567 Q HA -0.074 4.282 4.340 0.027 0.000 0.206 567 Q C 1.389 177.330 176.000 -0.098 0.000 0.947 567 Q CA 1.160 56.955 55.803 -0.013 0.000 0.937 567 Q CB -0.384 28.361 28.738 0.011 0.000 1.025 567 Q HN 0.402 nan 8.270 nan 0.000 0.511 568 Q N -0.414 119.256 119.800 -0.217 0.000 2.350 568 Q HA 0.264 4.621 4.340 0.027 0.000 0.225 568 Q C 1.912 177.690 176.000 -0.370 0.000 0.878 568 Q CA 0.001 55.655 55.803 -0.248 0.000 0.935 568 Q CB 0.306 28.889 28.738 -0.258 0.000 1.099 568 Q HN 0.313 nan 8.270 nan 0.000 0.527 569 M N -0.099 119.146 119.600 -0.591 0.000 2.213 569 M HA -0.081 4.415 4.480 0.027 0.000 0.263 569 M C -0.191 175.530 176.300 -0.965 0.000 1.062 569 M CA 1.427 56.150 55.300 -0.962 0.000 1.105 569 M CB 0.295 31.907 32.600 -1.646 0.000 1.385 569 M HN 0.041 nan 8.290 nan 0.000 0.417 570 F N 0.716 120.579 119.950 -0.145 0.000 2.471 570 F HA 0.370 4.913 4.527 0.026 0.000 0.318 570 F C 0.520 176.320 175.800 -0.001 0.000 1.308 570 F CA -1.326 56.662 58.000 -0.020 0.000 1.162 570 F CB -0.324 38.702 39.000 0.044 0.000 1.383 570 F HN -0.103 nan 8.300 nan 0.000 0.552 571 K N 0.000 120.431 120.400 0.052 0.000 2.780 571 K HA 0.000 4.336 4.320 0.027 0.000 0.191 571 K CA 0.000 56.299 56.287 0.021 0.000 0.838 571 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 571 K HN 0.000 nan 8.250 nan 0.000 0.543