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 2vkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.094 0.000 1.382 1 E CA 0.000 56.446 56.400 0.076 0.000 0.976 1 E CB 0.000 29.746 29.700 0.077 0.000 0.812 2 M N 1.909 121.560 119.600 0.085 0.000 2.510 2 M HA 0.227 4.718 4.480 0.018 0.000 0.256 2 M C 0.445 176.779 176.300 0.058 0.000 1.132 2 M CA 0.158 55.513 55.300 0.090 0.000 1.105 2 M CB 0.981 33.641 32.600 0.100 0.000 1.375 2 M HN -0.106 nan 8.290 nan 0.000 0.477 3 V N 2.773 122.709 119.914 0.038 0.000 2.694 3 V HA -0.130 4.001 4.120 0.018 0.000 0.306 3 V C 0.274 176.359 176.094 -0.014 0.000 1.054 3 V CA 0.749 63.056 62.300 0.011 0.000 1.161 3 V CB 0.073 31.895 31.823 -0.002 0.000 0.916 3 V HN 0.558 nan 8.190 nan 0.000 0.490 4 D N 2.636 123.022 120.400 -0.024 0.000 2.945 4 D HA -0.170 4.481 4.640 0.018 0.000 0.225 4 D C 0.805 177.064 176.300 -0.069 0.000 1.158 4 D CA 1.263 55.236 54.000 -0.046 0.000 0.805 4 D CB -1.114 39.652 40.800 -0.057 0.000 1.098 4 D HN 0.939 nan 8.370 nan 0.000 0.426 5 N N 0.123 118.799 118.700 -0.040 0.000 2.314 5 N HA 0.018 4.769 4.740 0.018 0.000 0.200 5 N C 0.270 175.757 175.510 -0.038 0.000 1.135 5 N CA 0.126 53.151 53.050 -0.042 0.000 0.835 5 N CB 0.154 38.671 38.487 0.049 0.000 0.989 5 N HN 0.345 nan 8.380 nan 0.000 0.478 6 L N -0.133 121.055 121.223 -0.059 0.000 2.330 6 L HA 0.573 4.924 4.340 0.018 0.000 0.271 6 L C 0.320 177.085 176.870 -0.176 0.000 1.013 6 L CA -0.930 53.852 54.840 -0.098 0.000 0.816 6 L CB 1.818 43.857 42.059 -0.035 0.000 1.287 6 L HN -0.055 nan 8.230 nan 0.000 0.435 7 R N -0.125 120.123 120.500 -0.420 0.000 2.836 7 R HA 0.640 4.991 4.340 0.018 0.000 0.269 7 R C -0.068 175.837 176.300 -0.659 0.000 1.010 7 R CA -0.326 55.460 56.100 -0.523 0.000 0.930 7 R CB 1.992 31.936 30.300 -0.593 0.000 1.218 7 R HN 0.860 nan 8.270 nan 0.000 0.473 8 G N 1.075 109.653 108.800 -0.370 0.000 2.151 8 G HA2 -0.213 3.758 3.960 0.018 0.000 0.140 8 G HA3 -0.213 3.758 3.960 0.018 0.000 0.140 8 G C 0.679 175.343 174.900 -0.394 0.000 1.020 8 G CA 0.192 45.096 45.100 -0.325 0.000 0.688 8 G HN 0.619 nan 8.290 nan 0.000 0.500 9 K N 0.042 120.349 120.400 -0.156 0.000 2.148 9 K HA -0.146 4.185 4.320 0.018 0.000 0.213 9 K C 1.293 177.826 176.600 -0.111 0.000 1.050 9 K CA 1.966 58.230 56.287 -0.038 0.000 0.932 9 K CB -0.178 32.293 32.500 -0.048 0.000 0.717 9 K HN 0.312 nan 8.250 nan 0.000 0.462 10 S N -0.625 114.987 115.700 -0.147 0.000 2.665 10 S HA 0.316 4.797 4.470 0.018 0.000 0.235 10 S C -0.341 174.195 174.600 -0.107 0.000 1.084 10 S CA -0.348 57.776 58.200 -0.127 0.000 1.151 10 S CB 1.346 64.466 63.200 -0.133 0.000 1.151 10 S HN 0.525 nan 8.310 nan 0.000 0.461 11 G N 0.530 109.238 108.800 -0.152 0.000 3.119 11 G HA2 0.543 4.514 3.960 0.018 0.000 0.206 11 G HA3 0.543 4.514 3.960 0.018 0.000 0.206 11 G C -1.043 173.810 174.900 -0.078 0.000 1.313 11 G CA -0.487 44.562 45.100 -0.084 0.000 1.010 11 G HN 0.277 nan 8.290 nan 0.000 0.578 12 Q N 0.131 119.940 119.800 0.016 0.000 2.730 12 Q HA 0.562 4.913 4.340 0.018 0.000 0.244 12 Q C 0.109 176.244 176.000 0.225 0.000 1.176 12 Q CA 0.502 56.356 55.803 0.085 0.000 1.024 12 Q CB 0.846 29.641 28.738 0.094 0.000 1.215 12 Q HN 1.281 nan 8.270 nan 0.000 0.542 13 G N 0.311 109.098 108.800 -0.022 0.000 2.640 13 G HA2 -0.137 3.834 3.960 0.018 0.000 0.686 13 G HA3 -0.137 3.834 3.960 0.018 0.000 0.686 13 G C -1.553 173.221 174.900 -0.210 0.000 1.229 13 G CA -1.165 43.892 45.100 -0.072 0.000 0.796 13 G HN 0.205 nan 8.290 nan 0.000 0.654 14 Y N 0.798 121.080 120.300 -0.030 0.000 2.320 14 Y HA 0.654 5.215 4.550 0.018 0.000 0.334 14 Y C 0.747 176.610 175.900 -0.062 0.000 1.055 14 Y CA -0.171 57.882 58.100 -0.079 0.000 1.143 14 Y CB 1.432 39.834 38.460 -0.095 0.000 1.193 14 Y HN 0.776 nan 8.280 nan 0.000 0.477 15 Y N 0.514 120.846 120.300 0.053 0.000 2.576 15 Y HA 0.828 5.389 4.550 0.018 0.000 0.346 15 Y C -1.675 174.244 175.900 0.031 0.000 1.018 15 Y CA -1.781 56.323 58.100 0.007 0.000 1.050 15 Y CB 0.925 39.411 38.460 0.044 0.000 1.280 15 Y HN 0.403 nan 8.280 nan 0.000 0.474 16 V N 1.592 121.626 119.914 0.201 0.000 2.864 16 V HA 0.413 4.544 4.120 0.018 0.000 0.314 16 V C -0.745 175.459 176.094 0.184 0.000 1.073 16 V CA -0.880 61.496 62.300 0.127 0.000 0.956 16 V CB 1.835 33.677 31.823 0.032 0.000 1.023 16 V HN 0.985 nan 8.190 nan 0.000 0.435 17 E N 4.839 125.141 120.200 0.171 0.000 2.338 17 E HA 0.479 4.840 4.350 0.018 0.000 0.272 17 E C -0.845 175.798 176.600 0.072 0.000 1.029 17 E CA -0.203 56.284 56.400 0.145 0.000 0.872 17 E CB 0.853 30.657 29.700 0.173 0.000 1.015 17 E HN 0.656 nan 8.360 nan 0.000 0.417 18 M N 2.011 121.640 119.600 0.048 0.000 2.593 18 M HA 0.322 4.813 4.480 0.018 0.000 0.290 18 M C -0.729 175.586 176.300 0.024 0.000 1.244 18 M CA -0.957 54.352 55.300 0.015 0.000 0.857 18 M CB 2.472 35.073 32.600 0.000 0.000 1.738 18 M HN 0.563 nan 8.290 nan 0.000 0.461 19 T N -0.288 114.279 114.554 0.021 0.000 2.876 19 T HA 0.818 5.179 4.350 0.018 0.000 0.289 19 T C -0.762 173.959 174.700 0.035 0.000 1.014 19 T CA -0.760 61.353 62.100 0.022 0.000 0.986 19 T CB 1.645 70.522 68.868 0.016 0.000 1.021 19 T HN 0.707 nan 8.240 nan 0.000 0.458 20 V N -0.651 119.269 119.914 0.011 0.000 2.876 20 V HA 0.999 5.130 4.120 0.018 0.000 0.312 20 V C 0.496 176.627 176.094 0.062 0.000 1.085 20 V CA 0.162 62.459 62.300 -0.005 0.000 0.945 20 V CB 0.699 32.382 31.823 -0.233 0.000 1.017 20 V HN 2.093 nan 8.190 nan 0.000 0.428 21 G N 2.899 111.771 108.800 0.120 0.000 2.796 21 G HA2 0.110 4.081 3.960 0.018 0.000 0.571 21 G HA3 0.110 4.081 3.960 0.018 0.000 0.571 21 G C -0.360 174.611 174.900 0.119 0.000 1.370 21 G CA -0.255 44.953 45.100 0.180 0.000 0.856 21 G HN 1.883 nan 8.290 nan 0.000 0.538 22 S N 2.342 118.110 115.700 0.114 0.000 2.707 22 S HA 0.703 5.184 4.470 0.018 0.000 0.303 22 S C -2.153 172.485 174.600 0.064 0.000 1.132 22 S CA -0.532 57.713 58.200 0.076 0.000 1.046 22 S CB 2.779 66.020 63.200 0.068 0.000 1.004 22 S HN 0.816 nan 8.310 nan 0.000 0.483 23 P HA 0.245 nan 4.420 nan 0.000 0.271 23 P C -2.917 174.410 177.300 0.045 0.000 1.233 23 P CA -1.462 61.660 63.100 0.037 0.000 0.789 23 P CB -0.888 30.826 31.700 0.023 0.000 0.951 24 P HA 0.105 nan 4.420 nan 0.000 0.263 24 P C -0.512 176.807 177.300 0.032 0.000 1.195 24 P CA 0.591 63.713 63.100 0.036 0.000 0.762 24 P CB 0.120 31.832 31.700 0.021 0.000 0.799 25 Q N 1.654 121.479 119.800 0.043 0.000 2.347 25 Q HA 0.274 4.625 4.340 0.018 0.000 0.262 25 Q C -0.229 175.780 176.000 0.015 0.000 0.980 25 Q CA -0.415 55.409 55.803 0.034 0.000 0.867 25 Q CB 0.978 29.765 28.738 0.082 0.000 1.242 25 Q HN 0.365 nan 8.270 nan 0.000 0.453 26 T N 3.743 118.299 114.554 0.002 0.000 2.884 26 T HA 0.428 4.790 4.350 0.018 0.000 0.298 26 T C -0.180 174.515 174.700 -0.008 0.000 0.998 26 T CA 0.059 62.159 62.100 0.000 0.000 1.124 26 T CB 0.252 69.119 68.868 -0.001 0.000 0.931 26 T HN 0.347 nan 8.240 nan 0.000 0.531 27 L N 3.196 124.420 121.223 0.003 0.000 2.466 27 L HA 0.430 4.781 4.340 0.018 0.000 0.258 27 L C -0.250 176.634 176.870 0.022 0.000 0.973 27 L CA -0.962 53.877 54.840 -0.001 0.000 0.826 27 L CB 2.350 44.411 42.059 0.005 0.000 1.372 27 L HN 0.568 nan 8.230 nan 0.000 0.409 28 N N 2.674 121.367 118.700 -0.012 0.000 2.434 28 N HA 0.523 5.274 4.740 0.018 0.000 0.272 28 N C -1.154 174.406 175.510 0.084 0.000 1.040 28 N CA -0.592 52.462 53.050 0.007 0.000 0.956 28 N CB 1.341 39.636 38.487 -0.320 0.000 1.108 28 N HN 0.243 nan 8.380 nan 0.000 0.481 29 I N 3.093 123.753 120.570 0.150 0.000 2.389 29 I HA 0.216 4.397 4.170 0.018 0.000 0.288 29 I C -0.026 176.131 176.117 0.067 0.000 0.999 29 I CA -0.808 60.569 61.300 0.127 0.000 1.129 29 I CB 1.300 39.369 38.000 0.114 0.000 1.288 29 I HN 0.444 nan 8.210 nan 0.000 0.444 30 L N 7.390 128.542 121.223 -0.118 0.000 2.513 30 L HA 0.144 4.495 4.340 0.018 0.000 0.272 30 L C -0.176 176.570 176.870 -0.207 0.000 1.187 30 L CA 0.273 54.903 54.840 -0.350 0.000 0.895 30 L CB 0.706 42.163 42.059 -1.003 0.000 1.147 30 L HN 0.350 nan 8.230 nan 0.000 0.483 31 V N 5.105 124.932 119.914 -0.146 0.000 2.389 31 V HA 0.205 4.336 4.120 0.018 0.000 0.264 31 V C -0.327 175.674 176.094 -0.156 0.000 1.049 31 V CA -0.195 62.012 62.300 -0.155 0.000 0.932 31 V CB 0.938 32.684 31.823 -0.128 0.000 1.011 31 V HN 0.770 nan 8.190 nan 0.000 0.475 32 D N 3.309 123.616 120.400 -0.156 0.000 2.440 32 D HA 0.221 4.872 4.640 0.018 0.000 0.252 32 D C 1.074 177.332 176.300 -0.071 0.000 1.180 32 D CA -0.224 53.714 54.000 -0.103 0.000 0.894 32 D CB 1.694 42.446 40.800 -0.080 0.000 1.111 32 D HN 0.570 nan 8.370 nan 0.000 0.544 33 T N -0.178 114.329 114.554 -0.079 0.000 3.148 33 T HA 0.142 4.503 4.350 0.018 0.000 0.253 33 T C 1.575 176.396 174.700 0.201 0.000 1.134 33 T CA 0.313 62.409 62.100 -0.007 0.000 1.051 33 T CB 0.195 68.883 68.868 -0.300 0.000 0.959 33 T HN 0.290 nan 8.240 nan 0.000 0.525 34 G N 0.876 109.759 108.800 0.139 0.000 3.042 34 G HA2 0.398 4.369 3.960 0.018 0.000 0.212 34 G HA3 0.398 4.369 3.960 0.018 0.000 0.212 34 G C 0.459 175.513 174.900 0.256 0.000 1.166 34 G CA 0.216 45.437 45.100 0.203 0.000 0.767 34 G HN 0.778 nan 8.290 nan 0.000 0.546 35 S N -1.939 113.875 115.700 0.189 0.000 2.776 35 S HA 0.635 5.116 4.470 0.018 0.000 0.292 35 S C -0.069 174.600 174.600 0.115 0.000 1.187 35 S CA -0.122 58.188 58.200 0.183 0.000 0.834 35 S CB 1.705 65.108 63.200 0.338 0.000 1.199 35 S HN -0.035 nan 8.310 nan 0.000 0.514 36 S N 0.069 115.834 115.700 0.108 0.000 2.900 36 S HA 0.390 4.871 4.470 0.018 0.000 0.253 36 S C -0.638 174.059 174.600 0.162 0.000 1.029 36 S CA -0.481 57.778 58.200 0.099 0.000 1.096 36 S CB -0.418 62.810 63.200 0.048 0.000 1.067 36 S HN 0.655 nan 8.310 nan 0.000 0.610 37 N N 1.383 120.218 118.700 0.226 0.000 2.430 37 N HA 0.471 5.222 4.740 0.018 0.000 0.292 37 N C -1.312 174.415 175.510 0.362 0.000 1.051 37 N CA -0.436 52.793 53.050 0.299 0.000 0.917 37 N CB 1.051 39.762 38.487 0.373 0.000 1.164 37 N HN 0.310 nan 8.380 nan 0.000 0.484 38 F N 2.131 122.167 119.950 0.143 0.000 2.391 38 F HA 0.670 5.208 4.527 0.018 0.000 0.359 38 F C -0.388 175.423 175.800 0.018 0.000 1.122 38 F CA -0.639 57.398 58.000 0.062 0.000 1.120 38 F CB 0.374 39.416 39.000 0.070 0.000 1.142 38 F HN 0.456 nan 8.300 nan 0.000 0.483 39 A N 5.766 128.460 122.820 -0.211 0.000 2.515 39 A HA 0.762 5.093 4.320 0.018 0.000 0.298 39 A C -1.471 175.853 177.584 -0.433 0.000 1.059 39 A CA -0.503 51.232 52.037 -0.503 0.000 0.698 39 A CB 1.775 20.246 19.000 -0.883 0.000 1.289 39 A HN 1.017 nan 8.150 nan 0.000 0.404 40 V N -0.825 118.852 119.914 -0.395 0.000 2.971 40 V HA 0.928 5.059 4.120 0.018 0.000 0.309 40 V C 0.337 176.446 176.094 0.024 0.000 1.130 40 V CA -0.244 61.971 62.300 -0.142 0.000 0.964 40 V CB 1.273 32.938 31.823 -0.263 0.000 1.029 40 V HN 1.816 nan 8.190 nan 0.000 0.427 41 G N 1.328 110.244 108.800 0.193 0.000 2.353 41 G HA2 0.532 4.503 3.960 0.018 0.000 0.239 41 G HA3 0.532 4.503 3.960 0.018 0.000 0.239 41 G C 0.513 175.503 174.900 0.150 0.000 1.295 41 G CA 0.164 45.368 45.100 0.174 0.000 0.884 41 G HN 2.015 nan 8.290 nan 0.000 0.537 42 A N 1.157 124.015 122.820 0.065 0.000 2.624 42 A HA 0.784 5.115 4.320 0.018 0.000 0.287 42 A C 0.629 178.093 177.584 -0.201 0.000 1.087 42 A CA 0.780 52.854 52.037 0.061 0.000 0.964 42 A CB 0.115 19.135 19.000 0.033 0.000 1.231 42 A HN 1.948 nan 8.150 nan 0.000 0.551 43 A N 0.444 122.938 122.820 -0.543 0.000 2.612 43 A HA 0.766 5.098 4.320 0.018 0.000 0.293 43 A C -3.275 173.682 177.584 -1.045 0.000 1.075 43 A CA -1.367 50.167 52.037 -0.839 0.000 0.680 43 A CB 0.907 19.710 19.000 -0.329 0.000 1.279 43 A HN 0.027 nan 8.150 nan 0.000 0.411 44 P HA 0.212 nan 4.420 nan 0.000 0.268 44 P C -0.936 176.280 177.300 -0.141 0.000 1.208 44 P CA 0.604 63.471 63.100 -0.388 0.000 0.777 44 P CB 0.460 32.086 31.700 -0.125 0.000 0.875 45 H N 1.757 120.719 119.070 -0.180 0.000 3.079 45 H HA 0.210 4.777 4.556 0.018 0.000 0.356 45 H C -2.183 173.028 175.328 -0.194 0.000 1.221 45 H CA -1.494 54.447 56.048 -0.178 0.000 1.185 45 H CB 1.898 31.558 29.762 -0.170 0.000 1.882 45 H HN 0.048 nan 8.280 nan 0.000 0.543 46 P HA -0.090 nan 4.420 nan 0.000 0.217 46 P C 0.903 178.183 177.300 -0.032 0.000 1.151 46 P CA 1.551 64.405 63.100 -0.410 0.000 0.849 46 P CB -0.009 31.253 31.700 -0.731 0.000 0.787 47 F N -2.376 117.636 119.950 0.104 0.000 2.727 47 F HA 0.178 4.715 4.527 0.017 0.000 0.302 47 F C 0.923 176.477 175.800 -0.410 0.000 1.097 47 F CA -0.673 57.261 58.000 -0.110 0.000 1.330 47 F CB 0.215 39.195 39.000 -0.034 0.000 1.084 47 F HN -0.217 nan 8.300 nan 0.000 0.578 48 L N 0.582 121.709 121.223 -0.160 0.000 2.289 48 L HA 0.219 4.570 4.340 0.018 0.000 0.285 48 L C 0.755 177.496 176.870 -0.214 0.000 1.049 48 L CA -0.583 54.068 54.840 -0.317 0.000 0.804 48 L CB 1.024 42.914 42.059 -0.282 0.000 1.195 48 L HN 0.118 nan 8.230 nan 0.000 0.428 49 H N 1.561 120.580 119.070 -0.086 0.000 2.525 49 H HA 0.157 4.724 4.556 0.019 0.000 0.275 49 H C 0.009 175.300 175.328 -0.061 0.000 0.984 49 H CA -0.109 55.903 56.048 -0.060 0.000 1.264 49 H CB 0.034 29.746 29.762 -0.083 0.000 1.432 49 H HN 0.473 nan 8.280 nan 0.000 0.549 50 R N -0.806 119.767 120.500 0.121 0.000 2.716 50 R HA 0.454 4.805 4.340 0.018 0.000 0.271 50 R C -1.808 174.515 176.300 0.039 0.000 1.028 50 R CA -1.190 54.889 56.100 -0.036 0.000 0.883 50 R CB 1.647 31.899 30.300 -0.079 0.000 1.250 50 R HN 0.164 nan 8.270 nan 0.000 0.465 51 Y N -2.173 118.119 120.300 -0.013 0.000 2.656 51 Y HA 0.464 5.025 4.550 0.019 0.000 0.334 51 Y C -1.561 174.378 175.900 0.065 0.000 1.179 51 Y CA -1.737 56.362 58.100 -0.000 0.000 1.050 51 Y CB 0.507 38.948 38.460 -0.031 0.000 1.308 51 Y HN 0.588 nan 8.280 nan 0.000 0.456 52 Y N 2.977 123.372 120.300 0.158 0.000 2.569 52 Y HA 0.254 4.815 4.550 0.018 0.000 0.332 52 Y C -0.414 175.538 175.900 0.087 0.000 1.120 52 Y CA -0.427 57.702 58.100 0.048 0.000 1.416 52 Y CB 0.585 39.034 38.460 -0.018 0.000 1.210 52 Y HN 0.684 nan 8.280 nan 0.000 0.528 53 Q N 7.378 127.140 119.800 -0.064 0.000 2.506 53 Q HA 0.255 4.606 4.340 0.018 0.000 0.242 53 Q C 0.925 176.640 176.000 -0.474 0.000 1.060 53 Q CA -0.448 55.223 55.803 -0.219 0.000 0.826 53 Q CB 0.967 29.644 28.738 -0.102 0.000 1.169 53 Q HN 0.802 nan 8.270 nan 0.000 0.521 54 R N 0.858 120.851 120.500 -0.846 0.000 2.127 54 R HA -0.192 4.159 4.340 0.018 0.000 0.238 54 R C 1.563 177.579 176.300 -0.473 0.000 1.134 54 R CA 1.459 56.968 56.100 -0.985 0.000 0.975 54 R CB 0.153 29.566 30.300 -1.480 0.000 0.865 54 R HN 0.585 nan 8.270 nan 0.000 0.447 55 Q N 0.311 119.934 119.800 -0.295 0.000 2.226 55 Q HA -0.091 4.260 4.340 0.018 0.000 0.204 55 Q C 1.632 177.590 176.000 -0.070 0.000 0.975 55 Q CA 0.945 56.673 55.803 -0.126 0.000 0.866 55 Q CB 0.064 28.750 28.738 -0.086 0.000 0.915 55 Q HN 0.401 nan 8.270 nan 0.000 0.440 56 L N -0.241 120.931 121.223 -0.086 0.000 2.592 56 L HA 0.138 4.489 4.340 0.018 0.000 0.227 56 L C 0.780 177.655 176.870 0.008 0.000 1.127 56 L CA -0.236 54.585 54.840 -0.032 0.000 0.884 56 L CB 0.384 42.422 42.059 -0.035 0.000 1.065 56 L HN -0.090 nan 8.230 nan 0.000 0.457 57 S N -0.363 115.349 115.700 0.019 0.000 2.429 57 S HA 0.181 4.662 4.470 0.018 0.000 0.302 57 S C 1.214 175.889 174.600 0.126 0.000 1.115 57 S CA -0.490 57.770 58.200 0.100 0.000 1.095 57 S CB 1.282 64.593 63.200 0.185 0.000 0.987 57 S HN 0.310 nan 8.310 nan 0.000 0.474 58 S N 2.955 118.715 115.700 0.100 0.000 2.515 58 S HA -0.070 4.411 4.470 0.018 0.000 0.231 58 S C 1.341 176.001 174.600 0.099 0.000 0.987 58 S CA 0.995 59.248 58.200 0.087 0.000 0.936 58 S CB -0.611 62.625 63.200 0.059 0.000 0.766 58 S HN 0.845 nan 8.310 nan 0.000 0.528 59 T N -2.410 112.221 114.554 0.128 0.000 3.069 59 T HA 0.239 4.600 4.350 0.018 0.000 0.252 59 T C 0.189 174.982 174.700 0.155 0.000 1.053 59 T CA -0.627 61.542 62.100 0.115 0.000 0.964 59 T CB -0.654 68.275 68.868 0.101 0.000 1.005 59 T HN 0.409 nan 8.240 nan 0.000 0.532 60 Y N 3.280 123.630 120.300 0.083 0.000 2.610 60 Y HA 0.398 4.959 4.550 0.018 0.000 0.332 60 Y C 0.087 176.027 175.900 0.067 0.000 1.201 60 Y CA -1.058 57.101 58.100 0.098 0.000 1.465 60 Y CB 0.398 38.903 38.460 0.075 0.000 1.283 60 Y HN 0.048 nan 8.280 nan 0.000 0.563 61 R N 4.818 124.884 120.500 -0.723 0.000 2.476 61 R HA 0.177 4.528 4.340 0.018 0.000 0.305 61 R C -1.502 174.249 176.300 -0.915 0.000 0.965 61 R CA -0.981 54.731 56.100 -0.647 0.000 0.867 61 R CB 1.131 31.285 30.300 -0.243 0.000 1.176 61 R HN 0.636 nan 8.270 nan 0.000 0.447 62 D N 3.719 123.655 120.400 -0.774 0.000 2.295 62 D HA 0.086 4.737 4.640 0.018 0.000 0.248 62 D C 0.599 176.826 176.300 -0.121 0.000 1.154 62 D CA -0.184 53.613 54.000 -0.338 0.000 0.857 62 D CB 1.230 41.990 40.800 -0.067 0.000 1.117 62 D HN 0.492 nan 8.370 nan 0.000 0.468 63 L N 3.562 124.765 121.223 -0.034 0.000 2.591 63 L HA 0.165 4.516 4.340 0.018 0.000 0.228 63 L C 0.924 177.807 176.870 0.022 0.000 1.133 63 L CA -0.076 54.764 54.840 -0.002 0.000 0.880 63 L CB -0.166 41.908 42.059 0.026 0.000 1.033 63 L HN 0.444 nan 8.230 nan 0.000 0.450 64 R N 0.609 121.131 120.500 0.037 0.000 3.322 64 R HA -0.212 4.139 4.340 0.018 0.000 0.253 64 R C -0.030 176.298 176.300 0.046 0.000 0.987 64 R CA 0.660 56.786 56.100 0.043 0.000 0.666 64 R CB -1.676 28.640 30.300 0.027 0.000 1.072 64 R HN 0.266 nan 8.270 nan 0.000 0.447 65 K N -0.025 120.411 120.400 0.060 0.000 2.535 65 K HA 0.468 4.799 4.320 0.018 0.000 0.251 65 K C -0.045 176.603 176.600 0.079 0.000 0.942 65 K CA -0.184 56.139 56.287 0.060 0.000 0.798 65 K CB 1.825 34.358 32.500 0.055 0.000 1.267 65 K HN 0.152 nan 8.250 nan 0.000 0.434 66 G N 1.309 110.154 108.800 0.075 0.000 2.504 66 G HA2 0.543 4.514 3.960 0.018 0.000 0.288 66 G HA3 0.543 4.514 3.960 0.018 0.000 0.288 66 G C -1.235 173.731 174.900 0.110 0.000 1.182 66 G CA -0.500 44.657 45.100 0.095 0.000 0.894 66 G HN 0.431 nan 8.290 nan 0.000 0.521 67 V N 0.421 120.426 119.914 0.153 0.000 2.932 67 V HA 0.705 4.836 4.120 0.018 0.000 0.307 67 V C -2.107 174.088 176.094 0.168 0.000 1.147 67 V CA -0.968 61.424 62.300 0.153 0.000 0.951 67 V CB 1.975 33.917 31.823 0.198 0.000 1.031 67 V HN 0.882 nan 8.190 nan 0.000 0.426 68 Y N 5.235 125.455 120.300 -0.133 0.000 2.406 68 Y HA 0.810 5.370 4.550 0.018 0.000 0.340 68 Y C -1.386 174.177 175.900 -0.562 0.000 0.975 68 Y CA -0.938 56.991 58.100 -0.284 0.000 1.056 68 Y CB 2.201 40.552 38.460 -0.182 0.000 1.210 68 Y HN 0.472 nan 8.280 nan 0.000 0.448 69 V N 9.131 128.087 119.914 -1.596 0.000 2.447 69 V HA 0.466 4.597 4.120 0.018 0.000 0.292 69 V C -2.626 172.417 176.094 -1.751 0.000 1.021 69 V CA -1.453 59.775 62.300 -1.786 0.000 0.850 69 V CB 1.937 32.476 31.823 -2.141 0.000 1.005 69 V HN 0.685 nan 8.190 nan 0.000 0.426 70 P HA 0.514 nan 4.420 nan 0.000 0.304 70 P C -1.563 175.356 177.300 -0.634 0.000 1.360 70 P CA -0.458 62.146 63.100 -0.827 0.000 0.869 70 P CB 1.509 32.888 31.700 -0.535 0.000 0.988 71 Y N 0.224 120.396 120.300 -0.213 0.000 2.593 71 Y HA 0.286 4.846 4.550 0.018 0.000 0.330 71 Y C 2.413 178.288 175.900 -0.041 0.000 1.223 71 Y CA -0.296 57.750 58.100 -0.090 0.000 1.350 71 Y CB -0.070 38.387 38.460 -0.004 0.000 1.499 71 Y HN 0.198 nan 8.280 nan 0.000 0.554 72 T N -0.538 114.120 114.554 0.173 0.000 2.746 72 T HA -0.187 4.174 4.350 0.018 0.000 0.267 72 T C 0.396 175.156 174.700 0.101 0.000 1.039 72 T CA 1.299 63.450 62.100 0.084 0.000 1.142 72 T CB -0.145 68.750 68.868 0.044 0.000 0.866 72 T HN 0.439 nan 8.240 nan 0.000 0.444 73 Q N 0.130 120.018 119.800 0.147 0.000 2.333 73 Q HA 0.476 4.827 4.340 0.018 0.000 0.268 73 Q C -0.145 176.000 176.000 0.242 0.000 1.007 73 Q CA -0.234 55.657 55.803 0.147 0.000 0.810 73 Q CB 1.270 30.071 28.738 0.106 0.000 1.264 73 Q HN 0.462 nan 8.270 nan 0.000 0.452 74 G N 2.846 111.784 108.800 0.231 0.000 2.814 74 G HA2 -0.212 3.759 3.960 0.018 0.000 0.677 74 G HA3 -0.212 3.759 3.960 0.018 0.000 0.677 74 G C -1.327 173.742 174.900 0.282 0.000 1.429 74 G CA -0.093 45.194 45.100 0.311 0.000 0.868 74 G HN 0.845 nan 8.290 nan 0.000 0.553 75 K N -0.897 119.622 120.400 0.199 0.000 2.597 75 K HA 0.718 5.049 4.320 0.018 0.000 0.282 75 K C -0.650 175.920 176.600 -0.049 0.000 0.975 75 K CA -0.914 55.310 56.287 -0.105 0.000 0.867 75 K CB 1.709 34.142 32.500 -0.112 0.000 1.465 75 K HN 1.644 nan 8.250 nan 0.000 0.417 76 W N 0.356 121.512 121.300 -0.240 0.000 3.075 76 W HA 0.614 5.285 4.660 0.019 0.000 0.334 76 W C -1.533 174.946 176.519 -0.067 0.000 1.243 76 W CA -0.650 56.584 57.345 -0.185 0.000 1.170 76 W CB 1.285 30.500 29.460 -0.410 0.000 1.452 76 W HN 0.656 nan 8.180 nan 0.000 0.572 77 E N 0.239 120.733 120.200 0.489 0.000 2.317 77 E HA 0.647 5.009 4.350 0.018 0.000 0.270 77 E C -0.439 176.414 176.600 0.423 0.000 0.885 77 E CA -0.581 56.076 56.400 0.428 0.000 0.760 77 E CB 2.895 32.749 29.700 0.256 0.000 1.227 77 E HN 0.733 nan 8.360 nan 0.000 0.434 78 G N 1.468 110.493 108.800 0.376 0.000 2.706 78 G HA2 0.396 4.367 3.960 0.018 0.000 0.307 78 G HA3 0.396 4.367 3.960 0.018 0.000 0.307 78 G C -1.409 173.596 174.900 0.175 0.000 1.307 78 G CA -0.636 44.595 45.100 0.219 0.000 0.790 78 G HN 0.406 nan 8.290 nan 0.000 0.503 79 E N -0.035 120.241 120.200 0.127 0.000 2.199 79 E HA 0.464 4.825 4.350 0.018 0.000 0.265 79 E C -0.539 176.149 176.600 0.146 0.000 0.882 79 E CA -0.514 55.961 56.400 0.126 0.000 0.759 79 E CB 2.586 32.348 29.700 0.104 0.000 1.148 79 E HN 0.282 nan 8.360 nan 0.000 0.412 80 L N 2.129 123.439 121.223 0.145 0.000 2.417 80 L HA 0.603 4.954 4.340 0.018 0.000 0.268 80 L C 0.747 177.716 176.870 0.165 0.000 1.158 80 L CA 0.162 55.090 54.840 0.148 0.000 0.819 80 L CB 0.726 42.858 42.059 0.122 0.000 1.112 80 L HN 0.712 nan 8.230 nan 0.000 0.458 81 G N 0.203 109.111 108.800 0.180 0.000 2.495 81 G HA2 0.560 4.531 3.960 0.018 0.000 0.294 81 G HA3 0.560 4.531 3.960 0.018 0.000 0.294 81 G C -1.290 173.702 174.900 0.155 0.000 1.397 81 G CA -0.072 45.121 45.100 0.156 0.000 0.790 81 G HN 0.608 nan 8.290 nan 0.000 0.486 82 T N -1.991 112.617 114.554 0.090 0.000 2.906 82 T HA 0.805 5.166 4.350 0.018 0.000 0.295 82 T C -1.461 173.345 174.700 0.177 0.000 1.075 82 T CA -0.631 61.547 62.100 0.131 0.000 1.005 82 T CB 2.961 71.872 68.868 0.070 0.000 1.136 82 T HN 0.713 nan 8.240 nan 0.000 0.498 83 D N -0.323 120.195 120.400 0.197 0.000 2.710 83 D HA 0.324 4.975 4.640 0.018 0.000 0.276 83 D C -1.070 175.330 176.300 0.168 0.000 1.267 83 D CA -0.625 53.502 54.000 0.213 0.000 0.772 83 D CB 1.708 42.702 40.800 0.323 0.000 1.299 83 D HN 0.690 nan 8.370 nan 0.000 0.421 84 L N 0.848 122.156 121.223 0.142 0.000 2.371 84 L HA 0.558 4.909 4.340 0.018 0.000 0.272 84 L C -0.083 176.867 176.870 0.133 0.000 1.124 84 L CA -0.628 54.280 54.840 0.113 0.000 0.816 84 L CB 1.194 43.302 42.059 0.081 0.000 1.129 84 L HN 0.089 nan 8.230 nan 0.000 0.448 85 V N 1.628 121.630 119.914 0.147 0.000 2.789 85 V HA 0.583 4.714 4.120 0.018 0.000 0.311 85 V C -0.305 175.863 176.094 0.124 0.000 1.073 85 V CA -0.457 61.945 62.300 0.170 0.000 0.921 85 V CB 2.110 34.115 31.823 0.303 0.000 1.009 85 V HN 0.844 nan 8.190 nan 0.000 0.426 86 S N 3.089 118.836 115.700 0.079 0.000 2.627 86 S HA 0.757 5.238 4.470 0.018 0.000 0.283 86 S C -0.894 173.717 174.600 0.019 0.000 1.127 86 S CA -0.571 57.658 58.200 0.048 0.000 0.863 86 S CB 1.971 65.183 63.200 0.020 0.000 1.121 86 S HN 0.565 nan 8.310 nan 0.000 0.479 87 I N 2.446 123.021 120.570 0.008 0.000 2.495 87 I HA 0.280 4.461 4.170 0.018 0.000 0.277 87 I C -2.108 173.981 176.117 -0.046 0.000 1.045 87 I CA -2.129 59.165 61.300 -0.011 0.000 1.135 87 I CB 1.776 39.781 38.000 0.009 0.000 1.241 87 I HN 0.374 nan 8.210 nan 0.000 0.469 88 P HA -0.208 nan 4.420 nan 0.000 0.217 88 P C 0.559 177.594 177.300 -0.442 0.000 1.158 88 P CA 1.672 64.601 63.100 -0.285 0.000 0.887 88 P CB 0.039 31.535 31.700 -0.339 0.000 0.792 89 H N -1.564 117.519 119.070 0.023 0.000 2.507 89 H HA 0.509 5.076 4.556 0.018 0.000 0.271 89 H C 0.954 176.300 175.328 0.030 0.000 1.224 89 H CA 0.030 56.093 56.048 0.024 0.000 1.000 89 H CB -0.028 29.747 29.762 0.021 0.000 1.663 89 H HN 0.121 nan 8.280 nan 0.000 0.548 90 G N 0.983 109.824 108.800 0.068 0.000 3.243 90 G HA2 0.337 4.308 3.960 0.018 0.000 0.248 90 G HA3 0.337 4.308 3.960 0.018 0.000 0.248 90 G C -2.612 172.322 174.900 0.056 0.000 1.267 90 G CA -1.290 43.854 45.100 0.074 0.000 0.906 90 G HN -0.052 nan 8.290 nan 0.000 0.592 91 P HA 0.107 nan 4.420 nan 0.000 0.274 91 P C -0.831 176.481 177.300 0.019 0.000 1.231 91 P CA -0.419 62.706 63.100 0.041 0.000 0.790 91 P CB 0.910 32.634 31.700 0.040 0.000 0.951 92 N N 1.726 120.433 118.700 0.012 0.000 2.807 92 N HA 0.226 4.977 4.740 0.018 0.000 0.259 92 N C -0.542 174.962 175.510 -0.010 0.000 1.149 92 N CA -0.012 53.038 53.050 -0.001 0.000 1.042 92 N CB -0.644 37.843 38.487 0.000 0.000 1.367 92 N HN 0.233 nan 8.380 nan 0.000 0.516 93 V N -0.534 119.372 119.914 -0.013 0.000 3.206 93 V HA 0.700 4.831 4.120 0.018 0.000 0.305 93 V C -0.281 175.802 176.094 -0.018 0.000 1.257 93 V CA -0.781 61.502 62.300 -0.029 0.000 1.057 93 V CB 1.884 33.675 31.823 -0.052 0.000 1.075 93 V HN 0.185 nan 8.190 nan 0.000 0.443 94 T N 1.494 116.031 114.554 -0.028 0.000 2.916 94 T HA 0.765 5.126 4.350 0.018 0.000 0.298 94 T C -0.769 173.911 174.700 -0.034 0.000 1.031 94 T CA -0.175 61.920 62.100 -0.008 0.000 0.993 94 T CB 1.494 70.361 68.868 -0.001 0.000 1.045 94 T HN 1.828 nan 8.240 nan 0.000 0.454 95 V N 1.764 121.665 119.914 -0.022 0.000 2.925 95 V HA 0.770 4.901 4.120 0.018 0.000 0.311 95 V C -0.720 175.367 176.094 -0.011 0.000 1.104 95 V CA -1.397 60.859 62.300 -0.073 0.000 0.954 95 V CB 2.072 33.763 31.823 -0.220 0.000 1.022 95 V HN 0.861 nan 8.190 nan 0.000 0.427 96 R N 3.136 123.625 120.500 -0.019 0.000 2.202 96 R HA 0.797 5.148 4.340 0.018 0.000 0.334 96 R C -0.200 176.124 176.300 0.040 0.000 1.036 96 R CA 0.441 56.561 56.100 0.034 0.000 0.878 96 R CB 0.858 31.172 30.300 0.022 0.000 1.067 96 R HN 1.256 nan 8.270 nan 0.000 0.457 97 A N 4.049 126.949 122.820 0.134 0.000 2.386 97 A HA 0.448 4.779 4.320 0.018 0.000 0.308 97 A C -0.931 176.798 177.584 0.242 0.000 1.128 97 A CA -1.052 51.096 52.037 0.186 0.000 0.789 97 A CB 1.199 20.410 19.000 0.352 0.000 1.325 97 A HN 0.765 nan 8.150 nan 0.000 0.437 98 N N 0.250 119.094 118.700 0.240 0.000 2.513 98 N HA 0.422 5.173 4.740 0.018 0.000 0.268 98 N C -0.972 174.707 175.510 0.282 0.000 1.180 98 N CA 0.570 53.751 53.050 0.218 0.000 0.948 98 N CB 0.661 39.258 38.487 0.183 0.000 1.083 98 N HN 0.504 nan 8.380 nan 0.000 0.455 99 I N 0.938 121.613 120.570 0.176 0.000 2.512 99 I HA 0.297 4.478 4.170 0.018 0.000 0.287 99 I C -0.402 175.727 176.117 0.020 0.000 1.069 99 I CA -0.956 60.351 61.300 0.012 0.000 1.056 99 I CB 1.929 39.875 38.000 -0.090 0.000 1.229 99 I HN 0.369 nan 8.210 nan 0.000 0.429 100 A N 5.030 127.803 122.820 -0.079 0.000 2.269 100 A HA 0.758 5.089 4.320 0.018 0.000 0.302 100 A C 0.273 177.759 177.584 -0.164 0.000 1.266 100 A CA -0.408 51.595 52.037 -0.055 0.000 0.894 100 A CB 0.541 19.519 19.000 -0.038 0.000 1.147 100 A HN 0.802 nan 8.150 nan 0.000 0.537 101 A N 4.194 127.010 122.820 -0.007 0.000 2.415 101 A HA 0.518 4.849 4.320 0.018 0.000 0.309 101 A C 0.148 177.707 177.584 -0.041 0.000 1.356 101 A CA -0.315 51.739 52.037 0.029 0.000 0.998 101 A CB -0.549 18.495 19.000 0.074 0.000 1.145 101 A HN 0.770 nan 8.150 nan 0.000 0.545 102 I N 3.248 123.745 120.570 -0.122 0.000 2.587 102 I HA 0.042 4.223 4.170 0.018 0.000 0.284 102 I C 1.520 177.652 176.117 0.026 0.000 1.134 102 I CA 0.495 61.739 61.300 -0.094 0.000 1.410 102 I CB 0.956 38.850 38.000 -0.176 0.000 1.392 102 I HN 0.821 nan 8.210 nan 0.000 0.545 103 T N 0.990 115.583 114.554 0.065 0.000 2.959 103 T HA 0.276 4.637 4.350 0.018 0.000 0.254 103 T C 0.451 175.200 174.700 0.082 0.000 1.003 103 T CA -0.162 61.965 62.100 0.045 0.000 0.950 103 T CB 0.509 69.397 68.868 0.032 0.000 1.090 103 T HN 0.433 nan 8.240 nan 0.000 0.503 104 E N 1.572 121.854 120.200 0.137 0.000 2.331 104 E HA 0.632 4.993 4.350 0.018 0.000 0.275 104 E C -1.241 175.485 176.600 0.211 0.000 0.895 104 E CA -0.508 55.985 56.400 0.155 0.000 0.753 104 E CB 2.355 32.130 29.700 0.124 0.000 1.216 104 E HN 0.424 nan 8.360 nan 0.000 0.434 105 S N 0.672 116.504 115.700 0.220 0.000 2.565 105 S HA 0.635 5.116 4.470 0.018 0.000 0.269 105 S C -1.565 173.166 174.600 0.219 0.000 1.153 105 S CA -0.951 57.384 58.200 0.224 0.000 0.835 105 S CB 2.440 65.739 63.200 0.165 0.000 1.122 105 S HN 0.309 nan 8.310 nan 0.000 0.462 106 D N 0.395 120.925 120.400 0.216 0.000 2.602 106 D HA 0.403 5.054 4.640 0.018 0.000 0.245 106 D C -0.660 175.774 176.300 0.223 0.000 1.325 106 D CA -0.356 53.762 54.000 0.197 0.000 0.952 106 D CB 0.809 41.699 40.800 0.151 0.000 1.317 106 D HN 0.745 nan 8.370 nan 0.000 0.577 107 K N 1.808 122.346 120.400 0.229 0.000 3.160 107 K HA -0.258 4.073 4.320 0.018 0.000 0.280 107 K C 0.315 177.078 176.600 0.271 0.000 1.154 107 K CA 0.643 57.068 56.287 0.230 0.000 0.822 107 K CB -1.280 31.330 32.500 0.182 0.000 1.239 107 K HN 0.403 nan 8.250 nan 0.000 0.489 108 F N 0.382 120.389 119.950 0.095 0.000 2.202 108 F HA 0.255 4.793 4.527 0.018 0.000 0.279 108 F C 0.761 176.591 175.800 0.050 0.000 1.077 108 F CA 0.103 58.133 58.000 0.050 0.000 1.193 108 F CB 0.079 39.029 39.000 -0.083 0.000 1.090 108 F HN -0.052 nan 8.300 nan 0.000 0.516 109 F N 1.938 121.843 119.950 -0.075 0.000 2.563 109 F HA 0.169 4.707 4.527 0.019 0.000 0.363 109 F C 0.115 175.816 175.800 -0.165 0.000 1.123 109 F CA 0.106 57.868 58.000 -0.396 0.000 1.307 109 F CB 0.130 38.892 39.000 -0.396 0.000 1.115 109 F HN -0.204 nan 8.300 nan 0.000 0.592 110 I N 2.956 123.343 120.570 -0.305 0.000 2.389 110 I HA 0.111 4.292 4.170 0.018 0.000 0.288 110 I C -0.013 175.783 176.117 -0.536 0.000 0.999 110 I CA -0.619 60.499 61.300 -0.303 0.000 1.129 110 I CB 1.396 39.244 38.000 -0.253 0.000 1.288 110 I HN 0.594 nan 8.210 nan 0.000 0.444 111 N N 4.922 123.032 118.700 -0.984 0.000 2.374 111 N HA -0.020 4.732 4.740 0.018 0.000 0.269 111 N C 1.138 176.316 175.510 -0.553 0.000 1.310 111 N CA 1.122 53.450 53.050 -1.203 0.000 0.877 111 N CB 0.402 37.971 38.487 -1.529 0.000 1.096 111 N HN 1.006 nan 8.380 nan 0.000 0.484 112 G N 1.808 110.375 108.800 -0.389 0.000 2.179 112 G HA2 -0.372 3.599 3.960 0.018 0.000 0.260 112 G HA3 -0.372 3.599 3.960 0.018 0.000 0.260 112 G C 0.981 175.795 174.900 -0.143 0.000 0.977 112 G CA 0.688 45.670 45.100 -0.197 0.000 0.641 112 G HN 0.791 nan 8.290 nan 0.000 0.533 113 S N -0.025 115.519 115.700 -0.261 0.000 2.419 113 S HA -0.052 4.429 4.470 0.018 0.000 0.233 113 S C 1.371 175.879 174.600 -0.153 0.000 1.016 113 S CA 1.580 59.638 58.200 -0.235 0.000 0.974 113 S CB -0.311 62.519 63.200 -0.617 0.000 0.786 113 S HN 1.455 nan 8.310 nan 0.000 0.492 114 N N -0.068 118.519 118.700 -0.187 0.000 2.925 114 N HA -0.104 4.647 4.740 0.018 0.000 0.244 114 N C -0.452 174.695 175.510 -0.606 0.000 1.000 114 N CA 1.368 54.219 53.050 -0.331 0.000 0.895 114 N CB -1.505 36.834 38.487 -0.247 0.000 1.119 114 N HN 0.883 nan 8.380 nan 0.000 0.569 115 W N -0.479 120.572 121.300 -0.415 0.000 2.689 115 W HA 0.672 5.342 4.660 0.017 0.000 0.340 115 W C 0.060 176.507 176.519 -0.121 0.000 1.060 115 W CA -0.629 56.475 57.345 -0.401 0.000 1.218 115 W CB 0.711 30.009 29.460 -0.271 0.000 1.410 115 W HN -0.066 nan 8.180 nan 0.000 0.528 116 E N 1.464 121.797 120.200 0.222 0.000 2.562 116 E HA 0.330 4.691 4.350 0.018 0.000 0.214 116 E C 0.665 177.489 176.600 0.374 0.000 0.979 116 E CA 0.049 56.527 56.400 0.131 0.000 1.002 116 E CB 1.429 31.140 29.700 0.018 0.000 1.048 116 E HN 0.626 nan 8.360 nan 0.000 0.488 117 G N 0.149 109.252 108.800 0.505 0.000 2.663 117 G HA2 0.646 4.617 3.960 0.018 0.000 0.299 117 G HA3 0.646 4.617 3.960 0.018 0.000 0.299 117 G C -1.758 173.319 174.900 0.296 0.000 1.372 117 G CA -0.667 44.667 45.100 0.391 0.000 0.781 117 G HN 0.063 nan 8.290 nan 0.000 0.491 118 I N -0.280 120.419 120.570 0.214 0.000 2.619 118 I HA 0.589 4.770 4.170 0.018 0.000 0.292 118 I C -1.686 174.564 176.117 0.222 0.000 1.100 118 I CA -1.129 60.251 61.300 0.133 0.000 1.043 118 I CB 2.130 40.283 38.000 0.255 0.000 1.239 118 I HN 0.447 nan 8.210 nan 0.000 0.420 119 L N 8.038 129.314 121.223 0.088 0.000 2.313 119 L HA 0.625 4.976 4.340 0.018 0.000 0.273 119 L C 0.029 176.892 176.870 -0.013 0.000 1.028 119 L CA -0.077 54.773 54.840 0.016 0.000 0.871 119 L CB 0.879 42.790 42.059 -0.247 0.000 1.242 119 L HN 0.623 nan 8.230 nan 0.000 0.434 120 G N 5.048 113.909 108.800 0.101 0.000 2.360 120 G HA2 0.366 4.337 3.960 0.018 0.000 0.279 120 G HA3 0.366 4.337 3.960 0.018 0.000 0.279 120 G C 0.431 175.350 174.900 0.032 0.000 1.189 120 G CA -0.370 44.785 45.100 0.091 0.000 0.941 120 G HN 0.734 nan 8.290 nan 0.000 0.445 121 L N 2.036 123.235 121.223 -0.041 0.000 2.607 121 L HA 0.269 4.620 4.340 0.018 0.000 0.228 121 L C 1.868 178.756 176.870 0.029 0.000 1.123 121 L CA -0.139 54.641 54.840 -0.100 0.000 0.890 121 L CB -0.056 41.731 42.059 -0.453 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -0.870 121.959 122.820 0.015 0.000 2.275 122 A HA 0.416 4.747 4.320 0.018 0.000 0.282 122 A C -0.608 176.780 177.584 -0.328 0.000 1.275 122 A CA -0.154 51.733 52.037 -0.251 0.000 0.842 122 A CB 0.038 18.974 19.000 -0.107 0.000 1.280 122 A HN 0.093 nan 8.150 nan 0.000 0.508 123 Y N -1.691 118.519 120.300 -0.150 0.000 2.326 123 Y HA 0.419 4.980 4.550 0.018 0.000 0.324 123 Y C 1.703 177.597 175.900 -0.011 0.000 1.291 123 Y CA 0.211 58.285 58.100 -0.043 0.000 1.348 123 Y CB 0.708 39.145 38.460 -0.039 0.000 1.294 123 Y HN 0.670 nan 8.280 nan 0.000 0.525 124 A N 0.706 123.653 122.820 0.212 0.000 1.986 124 A HA -0.295 4.036 4.320 0.018 0.000 0.220 124 A C 2.010 179.648 177.584 0.090 0.000 1.171 124 A CA 2.060 54.172 52.037 0.125 0.000 0.640 124 A CB -0.885 18.184 19.000 0.115 0.000 0.811 124 A HN 0.946 nan 8.150 nan 0.000 0.451 125 E N 0.572 120.837 120.200 0.109 0.000 2.169 125 E HA -0.226 4.135 4.350 0.018 0.000 0.202 125 E C 1.517 178.150 176.600 0.055 0.000 1.016 125 E CA 2.001 58.454 56.400 0.088 0.000 0.817 125 E CB -0.428 29.359 29.700 0.145 0.000 0.736 125 E HN 0.823 nan 8.360 nan 0.000 0.462 126 I N -2.733 117.832 120.570 -0.010 0.000 3.928 126 I HA 0.454 4.635 4.170 0.018 0.000 0.335 126 I C 0.617 176.690 176.117 -0.074 0.000 1.325 126 I CA -0.378 60.858 61.300 -0.107 0.000 1.107 126 I CB 0.120 37.880 38.000 -0.400 0.000 1.014 126 I HN 0.040 nan 8.210 nan 0.000 0.400 127 A N 2.040 124.851 122.820 -0.014 0.000 2.425 127 A HA 0.559 4.890 4.320 0.018 0.000 0.242 127 A C 0.098 177.672 177.584 -0.016 0.000 1.077 127 A CA -0.212 51.830 52.037 0.008 0.000 0.781 127 A CB 0.384 19.417 19.000 0.056 0.000 1.020 127 A HN 0.346 nan 8.150 nan 0.000 0.494 128 R N 1.232 121.713 120.500 -0.031 0.000 2.664 128 R HA 0.390 4.741 4.340 0.018 0.000 0.286 128 R C -2.269 174.038 176.300 0.012 0.000 0.967 128 R CA -2.345 53.723 56.100 -0.054 0.000 0.933 128 R CB 0.546 30.742 30.300 -0.173 0.000 1.146 128 R HN 0.393 nan 8.270 nan 0.000 0.468 129 P HA -0.110 nan 4.420 nan 0.000 0.218 129 P C -0.670 176.635 177.300 0.008 0.000 1.149 129 P CA 1.305 64.413 63.100 0.013 0.000 0.817 129 P CB 0.354 32.074 31.700 0.032 0.000 0.785 130 D N -4.248 116.164 120.400 0.019 0.000 2.713 130 D HA 0.067 4.718 4.640 0.018 0.000 0.306 130 D C -0.518 175.800 176.300 0.029 0.000 1.299 130 D CA -0.696 53.316 54.000 0.019 0.000 0.823 130 D CB -0.440 40.372 40.800 0.020 0.000 1.353 130 D HN -0.238 nan 8.370 nan 0.000 0.447 131 D N -0.878 119.540 120.400 0.030 0.000 2.403 131 D HA -0.102 4.550 4.640 0.018 0.000 0.227 131 D C 1.242 177.568 176.300 0.044 0.000 0.995 131 D CA 0.936 54.960 54.000 0.041 0.000 0.928 131 D CB -0.353 40.470 40.800 0.038 0.000 0.887 131 D HN 0.296 nan 8.370 nan 0.000 0.529 132 S N -0.725 114.998 115.700 0.040 0.000 2.527 132 S HA 0.002 4.483 4.470 0.018 0.000 0.222 132 S C 0.793 175.423 174.600 0.050 0.000 0.985 132 S CA -0.602 57.622 58.200 0.040 0.000 0.921 132 S CB -0.412 62.807 63.200 0.032 0.000 0.772 132 S HN 0.239 nan 8.310 nan 0.000 0.529 133 L N 3.442 124.701 121.223 0.059 0.000 2.385 133 L HA 0.352 4.703 4.340 0.018 0.000 0.285 133 L C 0.220 177.142 176.870 0.086 0.000 1.125 133 L CA -0.174 54.712 54.840 0.075 0.000 0.890 133 L CB 0.042 42.154 42.059 0.087 0.000 1.251 133 L HN 0.293 nan 8.230 nan 0.000 0.445 134 E N 6.602 126.849 120.200 0.079 0.000 2.493 134 E HA 0.073 4.434 4.350 0.018 0.000 0.255 134 E C -2.152 174.510 176.600 0.104 0.000 0.999 134 E CA -1.318 55.129 56.400 0.078 0.000 0.934 134 E CB 0.540 30.270 29.700 0.051 0.000 0.940 134 E HN 0.438 nan 8.360 nan 0.000 0.473 135 P HA -0.021 nan 4.420 nan 0.000 0.272 135 P C -0.051 177.335 177.300 0.143 0.000 1.240 135 P CA -0.247 62.944 63.100 0.152 0.000 0.791 135 P CB 0.384 32.165 31.700 0.134 0.000 0.978 136 F N 1.215 121.189 119.950 0.040 0.000 2.091 136 F HA -0.237 4.301 4.527 0.019 0.000 0.299 136 F C 1.978 177.752 175.800 -0.043 0.000 1.103 136 F CA 1.579 59.548 58.000 -0.051 0.000 1.228 136 F CB -0.636 38.224 39.000 -0.233 0.000 0.984 136 F HN 0.190 nan 8.300 nan 0.000 0.477 137 F N 1.232 121.171 119.950 -0.018 0.000 2.216 137 F HA -0.195 4.344 4.527 0.019 0.000 0.300 137 F C 2.348 178.071 175.800 -0.128 0.000 1.085 137 F CA 1.932 59.875 58.000 -0.095 0.000 1.326 137 F CB -0.593 38.416 39.000 0.016 0.000 1.027 137 F HN 0.035 nan 8.300 nan 0.000 0.497 138 D N -0.838 119.583 120.400 0.034 0.000 2.117 138 D HA -0.148 4.503 4.640 0.018 0.000 0.198 138 D C 2.366 178.583 176.300 -0.138 0.000 0.982 138 D CA 1.583 55.584 54.000 0.002 0.000 0.828 138 D CB -0.128 40.715 40.800 0.071 0.000 0.967 138 D HN 0.239 nan 8.370 nan 0.000 0.464 139 S N 1.017 116.590 115.700 -0.212 0.000 2.368 139 S HA -0.155 4.326 4.470 0.018 0.000 0.225 139 S C 1.939 176.314 174.600 -0.376 0.000 1.030 139 S CA 0.456 58.501 58.200 -0.259 0.000 0.999 139 S CB -0.294 62.742 63.200 -0.274 0.000 0.844 139 S HN 0.166 nan 8.310 nan 0.000 0.459 140 L N 2.014 122.865 121.223 -0.621 0.000 1.989 140 L HA -0.072 4.280 4.340 0.018 0.000 0.211 140 L C 2.200 178.809 176.870 -0.435 0.000 1.071 140 L CA 1.725 56.180 54.840 -0.642 0.000 0.749 140 L CB -0.826 40.675 42.059 -0.929 0.000 0.890 140 L HN 0.141 nan 8.230 nan 0.000 0.431 141 V N -0.280 119.380 119.914 -0.424 0.000 2.343 141 V HA -0.296 3.835 4.120 0.018 0.000 0.247 141 V C 2.615 178.634 176.094 -0.125 0.000 1.051 141 V CA 2.152 64.311 62.300 -0.235 0.000 1.036 141 V CB -0.675 31.069 31.823 -0.132 0.000 0.654 141 V HN 0.466 nan 8.190 nan 0.000 0.451 142 K N -0.301 120.027 120.400 -0.119 0.000 2.097 142 K HA -0.186 4.145 4.320 0.018 0.000 0.206 142 K C 2.105 178.654 176.600 -0.085 0.000 1.049 142 K CA 1.506 57.750 56.287 -0.072 0.000 0.933 142 K CB -0.150 32.312 32.500 -0.062 0.000 0.717 142 K HN 0.536 nan 8.250 nan 0.000 0.442 143 Q N -0.015 119.705 119.800 -0.133 0.000 2.392 143 Q HA 0.004 4.355 4.340 0.018 0.000 0.203 143 Q C 0.416 176.321 176.000 -0.157 0.000 0.917 143 Q CA 0.583 56.307 55.803 -0.132 0.000 0.939 143 Q CB 0.794 29.447 28.738 -0.141 0.000 1.063 143 Q HN 0.332 nan 8.270 nan 0.000 0.516 144 T N -4.527 109.930 114.554 -0.160 0.000 2.716 144 T HA 0.268 4.629 4.350 0.018 0.000 0.286 144 T C -0.121 174.532 174.700 -0.080 0.000 1.052 144 T CA -0.794 61.194 62.100 -0.187 0.000 1.024 144 T CB 0.841 69.615 68.868 -0.156 0.000 1.349 144 T HN 0.119 nan 8.240 nan 0.000 0.525 145 H N -0.968 118.072 119.070 -0.050 0.000 2.505 145 H HA 0.468 5.035 4.556 0.018 0.000 0.289 145 H C 0.026 175.340 175.328 -0.024 0.000 1.052 145 H CA -0.571 55.459 56.048 -0.030 0.000 1.156 145 H CB 0.401 30.154 29.762 -0.016 0.000 1.507 145 H HN 0.188 nan 8.280 nan 0.000 0.548 146 V N 3.294 123.241 119.914 0.054 0.000 2.521 146 V HA 0.029 4.161 4.120 0.018 0.000 0.286 146 V C -1.757 174.367 176.094 0.051 0.000 1.034 146 V CA -1.472 60.847 62.300 0.032 0.000 1.045 146 V CB 0.737 32.534 31.823 -0.043 0.000 0.974 146 V HN 0.209 nan 8.190 nan 0.000 0.480 147 P HA 0.020 nan 4.420 nan 0.000 0.268 147 P C -0.104 177.310 177.300 0.190 0.000 1.208 147 P CA -0.146 63.022 63.100 0.114 0.000 0.777 147 P CB 0.301 32.066 31.700 0.108 0.000 0.875 148 N N 2.799 121.621 118.700 0.203 0.000 3.178 148 N HA 0.213 4.964 4.740 0.018 0.000 0.300 148 N C -0.818 174.905 175.510 0.354 0.000 1.242 148 N CA 0.031 53.283 53.050 0.337 0.000 1.192 148 N CB -1.243 37.393 38.487 0.248 0.000 1.463 148 N HN 0.316 nan 8.380 nan 0.000 0.539 149 L N -1.486 119.990 121.223 0.422 0.000 2.845 149 L HA 0.641 4.992 4.340 0.018 0.000 0.256 149 L C -1.661 175.350 176.870 0.236 0.000 0.968 149 L CA -1.239 53.701 54.840 0.166 0.000 0.944 149 L CB 0.926 43.014 42.059 0.048 0.000 1.494 149 L HN -0.006 nan 8.230 nan 0.000 0.419 150 F N -0.181 119.738 119.950 -0.051 0.000 2.643 150 F HA 0.963 5.501 4.527 0.018 0.000 0.314 150 F C -0.668 175.105 175.800 -0.045 0.000 1.096 150 F CA -0.377 57.596 58.000 -0.045 0.000 0.953 150 F CB 1.647 40.526 39.000 -0.202 0.000 1.345 150 F HN 0.747 nan 8.300 nan 0.000 0.468 151 S N 1.249 117.038 115.700 0.148 0.000 2.569 151 S HA 0.874 5.355 4.470 0.018 0.000 0.280 151 S C -1.592 173.085 174.600 0.128 0.000 1.111 151 S CA -0.845 57.316 58.200 -0.065 0.000 0.887 151 S CB 1.950 64.954 63.200 -0.326 0.000 1.095 151 S HN 0.858 nan 8.310 nan 0.000 0.476 152 L N 1.513 122.760 121.223 0.040 0.000 2.410 152 L HA 0.591 4.942 4.340 0.018 0.000 0.270 152 L C -0.601 176.376 176.870 0.178 0.000 0.983 152 L CA -0.420 54.503 54.840 0.138 0.000 0.822 152 L CB 2.192 44.331 42.059 0.132 0.000 1.285 152 L HN 0.786 nan 8.230 nan 0.000 0.409 153 Q N 4.500 124.414 119.800 0.189 0.000 2.363 153 Q HA 0.513 4.864 4.340 0.018 0.000 0.265 153 Q C -1.767 174.189 176.000 -0.073 0.000 1.032 153 Q CA -0.547 55.344 55.803 0.146 0.000 0.746 153 Q CB 1.467 30.284 28.738 0.130 0.000 1.237 153 Q HN 0.614 nan 8.270 nan 0.000 0.475 154 L N 3.440 124.539 121.223 -0.206 0.000 2.272 154 L HA 0.514 4.865 4.340 0.018 0.000 0.289 154 L C -0.664 175.985 176.870 -0.368 0.000 1.032 154 L CA -0.891 53.595 54.840 -0.589 0.000 0.810 154 L CB 1.332 42.861 42.059 -0.883 0.000 1.205 154 L HN 0.657 nan 8.230 nan 0.000 0.422 155 C N 3.131 122.286 119.300 -0.242 0.000 2.239 155 C HA 0.574 5.045 4.460 0.018 0.000 0.323 155 C C 1.113 176.147 174.990 0.074 0.000 1.205 155 C CA -0.912 58.080 59.018 -0.045 0.000 1.584 155 C CB 0.074 27.802 27.740 -0.020 0.000 2.201 155 C HN 0.937 nan 8.230 nan 0.000 0.475 156 G N 1.658 110.481 108.800 0.039 0.000 2.537 156 G HA2 0.490 4.461 3.960 0.018 0.000 0.273 156 G HA3 0.490 4.461 3.960 0.018 0.000 0.273 156 G C 0.645 175.488 174.900 -0.095 0.000 1.189 156 G CA 0.240 45.363 45.100 0.038 0.000 0.881 156 G HN 0.930 nan 8.290 nan 0.000 0.535 157 A N -0.999 121.687 122.820 -0.223 0.000 2.140 157 A HA 0.506 4.837 4.320 0.018 0.000 0.209 157 A C 1.965 179.237 177.584 -0.520 0.000 1.181 157 A CA 1.292 53.024 52.037 -0.509 0.000 0.824 157 A CB -0.207 18.258 19.000 -0.892 0.000 0.879 157 A HN 2.294 nan 8.150 nan 0.000 0.480 158 G N -1.552 107.103 108.800 -0.242 0.000 2.225 158 G HA2 -0.233 3.738 3.960 0.018 0.000 0.254 158 G HA3 -0.233 3.738 3.960 0.018 0.000 0.254 158 G C 0.133 175.178 174.900 0.241 0.000 0.988 158 G CA 0.566 45.681 45.100 0.026 0.000 0.625 158 G HN 1.421 nan 8.290 nan 0.000 0.527 159 F N -1.080 118.928 119.950 0.096 0.000 2.662 159 F HA 0.828 5.366 4.527 0.018 0.000 0.312 159 F C -2.685 173.127 175.800 0.021 0.000 1.113 159 F CA -2.848 55.189 58.000 0.062 0.000 0.951 159 F CB 0.776 39.807 39.000 0.051 0.000 1.344 159 F HN -0.019 nan 8.300 nan 0.000 0.462 160 P HA 0.329 nan 4.420 nan 0.000 0.271 160 P C -1.156 176.230 177.300 0.144 0.000 1.218 160 P CA -0.053 63.095 63.100 0.080 0.000 0.780 160 P CB 1.613 33.340 31.700 0.045 0.000 0.901 161 L N 2.574 123.824 121.223 0.045 0.000 2.346 161 L HA 0.435 4.786 4.340 0.018 0.000 0.274 161 L C 1.176 178.068 176.870 0.037 0.000 1.007 161 L CA -0.897 53.982 54.840 0.065 0.000 0.818 161 L CB 1.800 43.858 42.059 -0.001 0.000 1.284 161 L HN 0.480 nan 8.230 nan 0.000 0.424 162 N N 0.785 119.511 118.700 0.044 0.000 2.448 162 N HA 0.079 4.830 4.740 0.018 0.000 0.274 162 N C 0.543 176.062 175.510 0.015 0.000 1.239 162 N CA -0.687 52.376 53.050 0.022 0.000 0.982 162 N CB 1.083 39.583 38.487 0.022 0.000 1.199 162 N HN 0.578 nan 8.380 nan 0.000 0.576 163 Q N 0.820 120.624 119.800 0.007 0.000 2.047 163 Q HA -0.284 4.067 4.340 0.018 0.000 0.211 163 Q C 2.084 178.093 176.000 0.015 0.000 1.005 163 Q CA 3.249 59.057 55.803 0.007 0.000 0.866 163 Q CB -0.727 28.012 28.738 0.002 0.000 0.938 163 Q HN 0.800 nan 8.270 nan 0.000 0.414 164 S N -0.749 114.961 115.700 0.015 0.000 2.383 164 S HA -0.158 4.323 4.470 0.018 0.000 0.227 164 S C 1.721 176.334 174.600 0.021 0.000 1.026 164 S CA 1.117 59.327 58.200 0.017 0.000 0.981 164 S CB -0.460 62.748 63.200 0.014 0.000 0.818 164 S HN 0.575 nan 8.310 nan 0.000 0.472 165 E N 1.091 121.307 120.200 0.026 0.000 2.051 165 E HA -0.084 4.277 4.350 0.018 0.000 0.192 165 E C 2.219 178.833 176.600 0.022 0.000 0.991 165 E CA 1.411 57.831 56.400 0.033 0.000 0.799 165 E CB -0.526 29.207 29.700 0.056 0.000 0.748 165 E HN 0.433 nan 8.360 nan 0.000 0.449 166 V N 1.895 121.819 119.914 0.017 0.000 2.392 166 V HA -0.253 3.878 4.120 0.018 0.000 0.249 166 V C 2.326 178.432 176.094 0.020 0.000 1.059 166 V CA 1.497 63.801 62.300 0.007 0.000 1.051 166 V CB -0.508 31.323 31.823 0.014 0.000 0.658 166 V HN 0.256 nan 8.190 nan 0.000 0.455 167 L N 0.078 121.322 121.223 0.034 0.000 2.109 167 L HA -0.007 4.344 4.340 0.018 0.000 0.207 167 L C 2.327 179.209 176.870 0.021 0.000 1.086 167 L CA 1.392 56.258 54.840 0.043 0.000 0.760 167 L CB -0.595 41.486 42.059 0.037 0.000 0.910 167 L HN 0.348 nan 8.230 nan 0.000 0.437 168 A N -0.504 122.324 122.820 0.014 0.000 2.337 168 A HA 0.172 4.503 4.320 0.018 0.000 0.227 168 A C 0.785 178.370 177.584 0.001 0.000 1.259 168 A CA 0.228 52.270 52.037 0.007 0.000 0.870 168 A CB -0.274 18.733 19.000 0.011 0.000 0.927 168 A HN 0.394 nan 8.150 nan 0.000 0.497 169 S N -1.291 114.406 115.700 -0.005 0.000 2.548 169 S HA 0.606 5.087 4.470 0.018 0.000 0.286 169 S C -0.559 174.021 174.600 -0.033 0.000 1.098 169 S CA -0.684 57.509 58.200 -0.012 0.000 0.930 169 S CB 1.552 64.751 63.200 -0.000 0.000 1.070 169 S HN 0.110 nan 8.310 nan 0.000 0.480 170 V N 2.623 122.517 119.914 -0.033 0.000 2.529 170 V HA 0.357 4.488 4.120 0.018 0.000 0.292 170 V C 1.516 177.593 176.094 -0.029 0.000 1.028 170 V CA 0.847 63.121 62.300 -0.043 0.000 1.074 170 V CB 0.802 32.602 31.823 -0.039 0.000 0.958 170 V HN 1.199 nan 8.190 nan 0.000 0.481 171 G N 2.865 111.647 108.800 -0.031 0.000 2.986 171 G HA2 0.547 4.518 3.960 0.018 0.000 0.213 171 G HA3 0.547 4.518 3.960 0.018 0.000 0.213 171 G C 0.558 175.513 174.900 0.092 0.000 1.156 171 G CA 0.638 45.776 45.100 0.063 0.000 0.763 171 G HN 1.312 nan 8.290 nan 0.000 0.547 172 G N -1.147 107.652 108.800 -0.001 0.000 2.320 172 G HA2 0.369 4.340 3.960 0.018 0.000 0.274 172 G HA3 0.369 4.340 3.960 0.018 0.000 0.274 172 G C -1.215 173.669 174.900 -0.026 0.000 1.324 172 G CA -0.067 45.011 45.100 -0.037 0.000 0.957 172 G HN 0.677 nan 8.290 nan 0.000 0.481 173 S N -0.570 115.126 115.700 -0.007 0.000 2.546 173 S HA 0.740 5.222 4.470 0.018 0.000 0.274 173 S C -0.570 174.074 174.600 0.073 0.000 1.121 173 S CA -0.377 57.841 58.200 0.030 0.000 0.887 173 S CB 1.768 64.993 63.200 0.040 0.000 1.094 173 S HN 1.020 nan 8.310 nan 0.000 0.474 174 M N 4.046 123.691 119.600 0.076 0.000 2.053 174 M HA 0.507 4.998 4.480 0.018 0.000 0.297 174 M C -1.907 174.474 176.300 0.135 0.000 0.921 174 M CA -0.632 54.727 55.300 0.099 0.000 0.918 174 M CB 0.348 32.963 32.600 0.025 0.000 1.499 174 M HN 0.440 nan 8.290 nan 0.000 0.422 175 I N 6.701 127.387 120.570 0.193 0.000 2.297 175 I HA 0.289 4.471 4.170 0.018 0.000 0.291 175 I C -0.239 176.016 176.117 0.229 0.000 1.033 175 I CA -0.417 60.998 61.300 0.191 0.000 1.253 175 I CB 0.480 38.606 38.000 0.210 0.000 1.396 175 I HN 0.750 nan 8.210 nan 0.000 0.476 176 I N 5.581 126.282 120.570 0.219 0.000 2.337 176 I HA 0.359 4.540 4.170 0.018 0.000 0.291 176 I C 1.207 177.482 176.117 0.263 0.000 1.046 176 I CA 0.237 61.717 61.300 0.299 0.000 1.324 176 I CB 0.913 39.066 38.000 0.255 0.000 1.409 176 I HN 0.875 nan 8.210 nan 0.000 0.494 177 G N 3.910 112.906 108.800 0.325 0.000 2.175 177 G HA2 -0.100 3.871 3.960 0.018 0.000 0.244 177 G HA3 -0.100 3.871 3.960 0.018 0.000 0.244 177 G C 0.213 175.213 174.900 0.167 0.000 0.982 177 G CA -0.234 45.007 45.100 0.235 0.000 0.641 177 G HN 1.118 nan 8.290 nan 0.000 0.527 178 G N -1.241 107.655 108.800 0.160 0.000 2.554 178 G HA2 0.666 4.637 3.960 0.018 0.000 0.306 178 G HA3 0.666 4.637 3.960 0.018 0.000 0.306 178 G C -1.575 173.398 174.900 0.120 0.000 1.320 178 G CA -0.461 44.711 45.100 0.120 0.000 0.800 178 G HN 0.760 nan 8.290 nan 0.000 0.481 179 I N 0.765 121.402 120.570 0.111 0.000 2.533 179 I HA 0.343 4.524 4.170 0.018 0.000 0.290 179 I C -1.461 174.728 176.117 0.120 0.000 1.056 179 I CA -0.670 60.723 61.300 0.155 0.000 1.057 179 I CB 2.464 40.506 38.000 0.070 0.000 1.240 179 I HN 0.358 nan 8.210 nan 0.000 0.423 180 D N 5.141 125.639 120.400 0.163 0.000 2.381 180 D HA 0.205 4.856 4.640 0.018 0.000 0.235 180 D C 0.884 177.152 176.300 -0.052 0.000 1.068 180 D CA -0.319 53.701 54.000 0.033 0.000 0.832 180 D CB 1.056 41.867 40.800 0.018 0.000 1.101 180 D HN 0.553 nan 8.370 nan 0.000 0.515 181 H N 1.730 120.824 119.070 0.040 0.000 2.489 181 H HA -0.123 4.444 4.556 0.019 0.000 0.295 181 H C 1.874 176.993 175.328 -0.349 0.000 1.082 181 H CA 1.394 57.332 56.048 -0.183 0.000 1.295 181 H CB 0.280 29.942 29.762 -0.167 0.000 1.380 181 H HN 0.413 nan 8.280 nan 0.000 0.548 182 S N 0.487 116.120 115.700 -0.111 0.000 2.555 182 S HA -0.010 4.471 4.470 0.018 0.000 0.230 182 S C 1.897 176.382 174.600 -0.192 0.000 0.978 182 S CA 0.257 58.374 58.200 -0.138 0.000 0.934 182 S CB -0.439 62.713 63.200 -0.080 0.000 0.766 182 S HN 0.306 nan 8.310 nan 0.000 0.533 183 L N 0.014 121.060 121.223 -0.295 0.000 2.567 183 L HA 0.338 4.689 4.340 0.018 0.000 0.225 183 L C 0.468 177.212 176.870 -0.209 0.000 1.119 183 L CA -0.225 54.389 54.840 -0.375 0.000 0.871 183 L CB -0.229 41.333 42.059 -0.829 0.000 1.036 183 L HN 0.585 nan 8.230 nan 0.000 0.459 184 Y N -2.228 117.921 120.300 -0.252 0.000 2.644 184 Y HA 0.705 5.266 4.550 0.018 0.000 0.338 184 Y C -0.430 175.479 175.900 0.015 0.000 1.119 184 Y CA -1.552 56.517 58.100 -0.052 0.000 1.060 184 Y CB 0.988 39.488 38.460 0.067 0.000 1.294 184 Y HN -0.112 nan 8.280 nan 0.000 0.472 185 T N -0.963 113.677 114.554 0.143 0.000 2.907 185 T HA 0.780 5.141 4.350 0.018 0.000 0.292 185 T C 0.267 175.089 174.700 0.205 0.000 1.043 185 T CA -0.225 61.900 62.100 0.042 0.000 1.003 185 T CB 1.086 69.979 68.868 0.043 0.000 1.084 185 T HN 2.361 nan 8.240 nan 0.000 0.483 186 G N 1.672 110.556 108.800 0.140 0.000 2.642 186 G HA2 -0.048 3.923 3.960 0.018 0.000 0.231 186 G HA3 -0.048 3.923 3.960 0.018 0.000 0.231 186 G C -0.184 174.887 174.900 0.285 0.000 1.338 186 G CA -0.321 44.892 45.100 0.188 0.000 0.883 186 G HN 1.266 nan 8.290 nan 0.000 0.570 187 S N -0.735 115.111 115.700 0.243 0.000 2.632 187 S HA 0.648 5.129 4.470 0.018 0.000 0.271 187 S C 0.381 175.032 174.600 0.085 0.000 1.260 187 S CA -0.464 57.828 58.200 0.154 0.000 1.010 187 S CB 1.377 64.593 63.200 0.027 0.000 0.965 187 S HN 0.642 nan 8.310 nan 0.000 0.534 188 L N 1.866 122.998 121.223 -0.153 0.000 2.282 188 L HA 0.426 4.777 4.340 0.018 0.000 0.288 188 L C -1.271 175.248 176.870 -0.584 0.000 1.033 188 L CA -0.356 54.254 54.840 -0.384 0.000 0.807 188 L CB 0.746 42.497 42.059 -0.513 0.000 1.209 188 L HN 0.661 nan 8.230 nan 0.000 0.423 189 W N 2.822 123.730 121.300 -0.652 0.000 2.573 189 W HA 0.454 5.125 4.660 0.019 0.000 0.326 189 W C -0.675 175.244 176.519 -1.000 0.000 1.049 189 W CA -0.211 56.581 57.345 -0.921 0.000 1.220 189 W CB 1.113 29.620 29.460 -1.588 0.000 1.373 189 W HN 0.216 nan 8.180 nan 0.000 0.507 190 Y N 1.452 121.537 120.300 -0.357 0.000 2.387 190 Y HA 0.548 5.109 4.550 0.019 0.000 0.336 190 Y C 0.569 176.638 175.900 0.281 0.000 1.067 190 Y CA -0.752 57.313 58.100 -0.059 0.000 1.114 190 Y CB 2.117 40.523 38.460 -0.089 0.000 1.208 190 Y HN 0.161 nan 8.280 nan 0.000 0.458 191 T N 4.452 119.324 114.554 0.530 0.000 2.863 191 T HA 0.529 4.890 4.350 0.018 0.000 0.285 191 T C -2.908 171.976 174.700 0.306 0.000 1.009 191 T CA -2.632 59.764 62.100 0.492 0.000 0.989 191 T CB 1.182 70.322 68.868 0.453 0.000 1.004 191 T HN 0.241 nan 8.240 nan 0.000 0.455 192 P HA 0.345 nan 4.420 nan 0.000 0.275 192 P C -0.569 176.841 177.300 0.184 0.000 1.228 192 P CA -0.309 62.898 63.100 0.179 0.000 0.786 192 P CB 0.362 32.149 31.700 0.143 0.000 0.927 193 I N 3.271 123.950 120.570 0.180 0.000 2.379 193 I HA 0.158 4.339 4.170 0.018 0.000 0.290 193 I C 2.000 178.219 176.117 0.170 0.000 1.063 193 I CA -0.089 61.340 61.300 0.216 0.000 1.351 193 I CB 0.558 38.709 38.000 0.252 0.000 1.410 193 I HN 0.426 nan 8.210 nan 0.000 0.505 194 R N 5.470 126.085 120.500 0.191 0.000 2.091 194 R HA 0.013 4.364 4.340 0.018 0.000 0.238 194 R C 0.698 177.071 176.300 0.121 0.000 1.136 194 R CA 1.347 57.541 56.100 0.158 0.000 0.959 194 R CB 0.305 30.720 30.300 0.193 0.000 0.856 194 R HN 0.556 nan 8.270 nan 0.000 0.437 195 R N 0.069 120.671 120.500 0.170 0.000 2.594 195 R HA 0.083 4.434 4.340 0.018 0.000 0.265 195 R C -1.660 174.723 176.300 0.138 0.000 1.070 195 R CA -0.435 55.706 56.100 0.069 0.000 0.909 195 R CB 1.641 31.905 30.300 -0.060 0.000 1.243 195 R HN 0.101 nan 8.270 nan 0.000 0.455 196 E N 4.351 124.472 120.200 -0.132 0.000 1.861 196 E HA 0.090 4.451 4.350 0.018 0.000 0.263 196 E C 0.062 176.585 176.600 -0.129 0.000 1.137 196 E CA 0.007 56.103 56.400 -0.506 0.000 0.944 196 E CB 0.257 29.255 29.700 -1.170 0.000 1.092 196 E HN 0.461 nan 8.360 nan 0.000 0.420 197 W N 1.802 123.034 121.300 -0.114 0.000 4.909 197 W HA 0.207 4.878 4.660 0.018 0.000 0.180 197 W C -0.329 176.161 176.519 -0.049 0.000 2.269 197 W CA -0.163 57.140 57.345 -0.070 0.000 2.171 197 W CB -0.412 28.984 29.460 -0.105 0.000 1.191 197 W HN 0.074 nan 8.180 nan 0.000 0.907 198 Y N 0.262 120.370 120.300 -0.319 0.000 2.496 198 Y HA 0.400 4.962 4.550 0.019 0.000 0.325 198 Y C -0.310 175.533 175.900 -0.095 0.000 1.271 198 Y CA -0.906 57.011 58.100 -0.304 0.000 1.368 198 Y CB 0.194 38.332 38.460 -0.536 0.000 1.415 198 Y HN -0.207 nan 8.280 nan 0.000 0.527 199 Y N 1.006 121.514 120.300 0.348 0.000 2.632 199 Y HA 0.126 4.687 4.550 0.018 0.000 0.336 199 Y C 0.345 176.406 175.900 0.267 0.000 1.237 199 Y CA -0.364 57.957 58.100 0.368 0.000 1.595 199 Y CB -0.181 38.523 38.460 0.406 0.000 1.508 199 Y HN 0.394 nan 8.280 nan 0.000 0.480 200 E N 2.891 123.301 120.200 0.351 0.000 2.313 200 E HA 0.460 4.821 4.350 0.018 0.000 0.276 200 E C -0.711 176.054 176.600 0.276 0.000 1.031 200 E CA -0.551 56.028 56.400 0.298 0.000 0.857 200 E CB 0.845 30.812 29.700 0.444 0.000 1.040 200 E HN 0.418 nan 8.360 nan 0.000 0.408 201 V N 1.574 121.616 119.914 0.214 0.000 3.156 201 V HA 0.651 4.782 4.120 0.018 0.000 0.311 201 V C -0.495 175.683 176.094 0.139 0.000 1.208 201 V CA -1.011 61.395 62.300 0.178 0.000 1.063 201 V CB 1.612 33.532 31.823 0.163 0.000 1.098 201 V HN 0.651 nan 8.190 nan 0.000 0.452 202 I N 1.374 122.006 120.570 0.103 0.000 2.447 202 I HA 0.491 4.672 4.170 0.018 0.000 0.287 202 I C -0.882 175.254 176.117 0.032 0.000 1.023 202 I CA -0.390 60.963 61.300 0.090 0.000 1.083 202 I CB 1.882 39.942 38.000 0.100 0.000 1.245 202 I HN 0.507 nan 8.210 nan 0.000 0.434 203 I N 6.594 127.189 120.570 0.042 0.000 2.365 203 I HA 0.144 4.325 4.170 0.018 0.000 0.291 203 I C 1.095 177.254 176.117 0.071 0.000 1.004 203 I CA -0.279 61.012 61.300 -0.015 0.000 1.311 203 I CB 1.679 39.654 38.000 -0.042 0.000 1.401 203 I HN 0.479 nan 8.210 nan 0.000 0.491 204 V N 2.590 122.513 119.914 0.014 0.000 3.605 204 V HA 0.428 4.559 4.120 0.018 0.000 0.284 204 V C 0.484 176.602 176.094 0.041 0.000 1.386 204 V CA 0.020 62.359 62.300 0.064 0.000 1.053 204 V CB -0.133 31.696 31.823 0.009 0.000 0.857 204 V HN 0.872 nan 8.190 nan 0.000 0.436 205 R N -0.498 119.936 120.500 -0.110 0.000 2.664 205 R HA 0.670 5.021 4.340 0.018 0.000 0.260 205 R C -2.494 173.594 176.300 -0.354 0.000 1.062 205 R CA -0.351 55.602 56.100 -0.245 0.000 0.902 205 R CB 2.558 32.518 30.300 -0.567 0.000 1.258 205 R HN 0.042 nan 8.270 nan 0.000 0.465 206 V N 2.406 122.067 119.914 -0.422 0.000 2.686 206 V HA 0.484 4.615 4.120 0.018 0.000 0.306 206 V C -0.837 175.177 176.094 -0.133 0.000 1.065 206 V CA -0.747 61.354 62.300 -0.331 0.000 0.894 206 V CB 2.038 33.515 31.823 -0.576 0.000 1.004 206 V HN 0.782 nan 8.190 nan 0.000 0.424 207 E N 3.939 124.112 120.200 -0.045 0.000 2.288 207 E HA 0.629 4.990 4.350 0.018 0.000 0.268 207 E C -1.500 175.099 176.600 -0.000 0.000 0.885 207 E CA -0.835 55.561 56.400 -0.007 0.000 0.767 207 E CB 2.571 32.301 29.700 0.049 0.000 1.220 207 E HN 0.387 nan 8.360 nan 0.000 0.427 208 I N 3.153 123.731 120.570 0.013 0.000 2.411 208 I HA 0.205 4.386 4.170 0.018 0.000 0.284 208 I C -0.184 175.966 176.117 0.054 0.000 1.012 208 I CA -0.715 60.608 61.300 0.039 0.000 1.119 208 I CB 0.798 38.816 38.000 0.030 0.000 1.261 208 I HN 0.591 nan 8.210 nan 0.000 0.448 209 N N 5.136 123.884 118.700 0.080 0.000 2.714 209 N HA -0.214 4.537 4.740 0.018 0.000 0.252 209 N C 1.239 176.780 175.510 0.052 0.000 1.014 209 N CA 1.374 54.471 53.050 0.077 0.000 0.735 209 N CB -0.712 37.825 38.487 0.083 0.000 0.924 209 N HN 1.120 nan 8.380 nan 0.000 0.540 210 G N -1.116 107.711 108.800 0.044 0.000 2.212 210 G HA2 -0.386 3.585 3.960 0.018 0.000 0.266 210 G HA3 -0.386 3.585 3.960 0.018 0.000 0.266 210 G C -0.033 174.877 174.900 0.016 0.000 0.978 210 G CA 0.686 45.807 45.100 0.034 0.000 0.632 210 G HN 0.704 nan 8.290 nan 0.000 0.537 211 Q N 1.028 120.837 119.800 0.014 0.000 2.314 211 Q HA 0.444 4.795 4.340 0.018 0.000 0.257 211 Q C -0.353 175.639 176.000 -0.013 0.000 0.975 211 Q CA -0.631 55.171 55.803 -0.001 0.000 0.933 211 Q CB 0.576 29.316 28.738 0.003 0.000 1.195 211 Q HN 0.244 nan 8.270 nan 0.000 0.426 212 D N 3.588 123.970 120.400 -0.030 0.000 2.487 212 D HA -0.089 4.562 4.640 0.018 0.000 0.243 212 D C 0.613 176.906 176.300 -0.012 0.000 1.154 212 D CA 0.001 53.975 54.000 -0.044 0.000 0.876 212 D CB 0.885 41.645 40.800 -0.066 0.000 1.161 212 D HN 0.584 nan 8.370 nan 0.000 0.478 213 L N 3.925 125.154 121.223 0.011 0.000 2.275 213 L HA 0.016 4.367 4.340 0.018 0.000 0.215 213 L C 1.366 178.276 176.870 0.068 0.000 1.119 213 L CA 0.993 55.864 54.840 0.051 0.000 0.790 213 L CB -1.031 41.087 42.059 0.099 0.000 0.919 213 L HN 0.754 nan 8.230 nan 0.000 0.443 214 K N 0.111 120.551 120.400 0.067 0.000 3.451 214 K HA -0.233 4.098 4.320 0.018 0.000 0.273 214 K C -0.412 176.196 176.600 0.013 0.000 0.944 214 K CA 0.456 56.761 56.287 0.031 0.000 0.734 214 K CB -0.878 31.619 32.500 -0.005 0.000 1.437 214 K HN 0.306 nan 8.250 nan 0.000 0.454 215 M N 0.342 119.954 119.600 0.019 0.000 2.724 215 M HA 0.181 4.672 4.480 0.018 0.000 0.310 215 M C -0.005 176.136 176.300 -0.264 0.000 1.217 215 M CA -1.033 54.184 55.300 -0.139 0.000 0.894 215 M CB 1.107 33.577 32.600 -0.215 0.000 1.719 215 M HN 0.103 nan 8.290 nan 0.000 0.479 216 D N 1.008 121.256 120.400 -0.254 0.000 2.487 216 D HA -0.012 4.639 4.640 0.018 0.000 0.243 216 D C 1.116 177.173 176.300 -0.406 0.000 1.154 216 D CA -0.223 53.639 54.000 -0.229 0.000 0.876 216 D CB 0.920 41.620 40.800 -0.168 0.000 1.161 216 D HN 0.770 nan 8.370 nan 0.000 0.478 217 c N 3.927 122.358 118.600 -0.281 0.000 2.410 217 c HA -0.071 4.510 4.570 0.018 0.000 0.281 217 c C 2.095 176.082 174.090 -0.172 0.000 1.318 217 c CA 0.161 56.338 56.329 -0.254 0.000 1.776 217 c CB -0.711 41.831 42.510 0.052 0.000 1.942 217 c HN 0.644 nan 8.230 nan 0.000 0.508 218 K N 0.850 121.188 120.400 -0.102 0.000 2.209 218 K HA -0.111 4.220 4.320 0.018 0.000 0.204 218 K C 2.156 178.747 176.600 -0.014 0.000 1.048 218 K CA 1.409 57.708 56.287 0.020 0.000 0.940 218 K CB -0.202 32.338 32.500 0.068 0.000 0.729 218 K HN 0.581 nan 8.250 nan 0.000 0.451 219 E N 0.216 120.295 120.200 -0.201 0.000 2.153 219 E HA -0.184 4.177 4.350 0.018 0.000 0.194 219 E C 1.809 178.394 176.600 -0.025 0.000 0.988 219 E CA 1.300 57.598 56.400 -0.170 0.000 0.811 219 E CB -0.223 29.297 29.700 -0.299 0.000 0.746 219 E HN 0.553 nan 8.360 nan 0.000 0.466 220 Y N 0.667 121.001 120.300 0.056 0.000 2.421 220 Y HA -0.043 4.518 4.550 0.018 0.000 0.292 220 Y C 1.462 177.392 175.900 0.049 0.000 1.136 220 Y CA 0.391 58.516 58.100 0.042 0.000 1.255 220 Y CB 0.169 38.638 38.460 0.016 0.000 0.991 220 Y HN 0.025 nan 8.280 nan 0.000 0.552 221 N N -0.934 117.890 118.700 0.206 0.000 2.351 221 N HA -0.040 4.711 4.740 0.018 0.000 0.254 221 N C -0.760 174.822 175.510 0.119 0.000 1.241 221 N CA -0.181 52.963 53.050 0.157 0.000 0.883 221 N CB 0.123 38.721 38.487 0.185 0.000 1.202 221 N HN 0.170 nan 8.380 nan 0.000 0.512 222 Y N 2.978 123.227 120.300 -0.086 0.000 2.784 222 Y HA 0.002 4.563 4.550 0.017 0.000 0.355 222 Y C 0.941 176.603 175.900 -0.396 0.000 1.198 222 Y CA 0.530 58.434 58.100 -0.327 0.000 1.588 222 Y CB -0.510 37.796 38.460 -0.257 0.000 1.220 222 Y HN 0.352 nan 8.280 nan 0.000 0.517 223 D N 1.927 121.875 120.400 -0.753 0.000 3.196 223 D HA -0.189 4.462 4.640 0.018 0.000 0.237 223 D C -0.979 175.320 176.300 -0.001 0.000 0.807 223 D CA 1.621 55.309 54.000 -0.520 0.000 2.019 223 D CB -1.161 39.286 40.800 -0.588 0.000 1.261 223 D HN 0.700 nan 8.370 nan 0.000 0.608 224 K N -1.131 119.250 120.400 -0.032 0.000 2.711 224 K HA 0.697 5.028 4.320 0.018 0.000 0.294 224 K C -1.750 174.856 176.600 0.010 0.000 1.037 224 K CA -0.865 55.474 56.287 0.087 0.000 0.858 224 K CB 1.514 34.088 32.500 0.123 0.000 1.521 224 K HN 0.059 nan 8.250 nan 0.000 0.386 225 S N 0.901 116.630 115.700 0.049 0.000 2.647 225 S HA 0.618 5.099 4.470 0.018 0.000 0.300 225 S C -0.681 173.933 174.600 0.023 0.000 1.129 225 S CA -0.845 57.369 58.200 0.024 0.000 1.029 225 S CB 0.511 63.750 63.200 0.065 0.000 1.007 225 S HN 0.556 nan 8.310 nan 0.000 0.484 226 I N -0.171 120.382 120.570 -0.028 0.000 2.934 226 I HA 0.799 4.980 4.170 0.018 0.000 0.306 226 I C -1.191 174.983 176.117 0.096 0.000 1.110 226 I CA -1.231 60.080 61.300 0.018 0.000 1.019 226 I CB 1.861 39.761 38.000 -0.167 0.000 1.227 226 I HN 0.236 nan 8.210 nan 0.000 0.434 227 V N 2.980 123.023 119.914 0.216 0.000 2.370 227 V HA 0.379 4.510 4.120 0.018 0.000 0.279 227 V C -0.799 175.446 176.094 0.253 0.000 1.029 227 V CA 0.048 62.496 62.300 0.248 0.000 0.870 227 V CB 0.918 32.919 31.823 0.296 0.000 0.984 227 V HN 0.743 nan 8.190 nan 0.000 0.451 228 D N 3.086 123.585 120.400 0.166 0.000 2.389 228 D HA 0.187 4.838 4.640 0.018 0.000 0.256 228 D C 1.021 177.371 176.300 0.084 0.000 1.239 228 D CA -0.155 53.915 54.000 0.118 0.000 0.925 228 D CB 1.847 42.683 40.800 0.060 0.000 1.145 228 D HN 0.503 nan 8.370 nan 0.000 0.542 229 S N 1.299 117.037 115.700 0.062 0.000 2.603 229 S HA 0.042 4.524 4.470 0.018 0.000 0.229 229 S C 1.629 176.240 174.600 0.018 0.000 0.972 229 S CA 0.563 58.785 58.200 0.037 0.000 0.935 229 S CB 0.138 63.329 63.200 -0.014 0.000 0.769 229 S HN 0.374 nan 8.310 nan 0.000 0.536 230 G N 0.095 108.891 108.800 -0.006 0.000 3.088 230 G HA2 0.297 4.268 3.960 0.018 0.000 0.217 230 G HA3 0.297 4.268 3.960 0.018 0.000 0.217 230 G C 0.070 174.948 174.900 -0.036 0.000 1.159 230 G CA -0.111 44.954 45.100 -0.058 0.000 0.760 230 G HN 0.475 nan 8.290 nan 0.000 0.550 231 T N 0.351 114.909 114.554 0.006 0.000 2.807 231 T HA 0.363 4.724 4.350 0.018 0.000 0.279 231 T C 1.363 176.084 174.700 0.034 0.000 0.993 231 T CA -0.361 61.745 62.100 0.011 0.000 0.970 231 T CB 1.949 70.819 68.868 0.004 0.000 0.950 231 T HN -0.014 nan 8.240 nan 0.000 0.441 232 T N 3.241 117.813 114.554 0.031 0.000 2.674 232 T HA -0.056 4.305 4.350 0.018 0.000 0.265 232 T C 1.126 175.848 174.700 0.035 0.000 1.039 232 T CA 1.078 63.205 62.100 0.045 0.000 1.150 232 T CB -0.129 68.759 68.868 0.033 0.000 0.864 232 T HN 0.439 nan 8.240 nan 0.000 0.427 233 N N 0.884 119.587 118.700 0.005 0.000 2.379 233 N HA 0.302 5.053 4.740 0.018 0.000 0.260 233 N C -0.700 174.802 175.510 -0.013 0.000 1.254 233 N CA -0.539 52.499 53.050 -0.020 0.000 0.958 233 N CB 0.314 38.764 38.487 -0.062 0.000 1.208 233 N HN 0.157 nan 8.380 nan 0.000 0.532 234 L N 1.424 122.628 121.223 -0.032 0.000 2.255 234 L HA 0.333 4.684 4.340 0.018 0.000 0.289 234 L C -0.394 176.454 176.870 -0.037 0.000 1.046 234 L CA -0.367 54.463 54.840 -0.017 0.000 0.816 234 L CB 0.067 42.114 42.059 -0.020 0.000 1.197 234 L HN 0.295 nan 8.230 nan 0.000 0.427 235 R N 5.965 126.446 120.500 -0.033 0.000 2.393 235 R HA 0.650 5.001 4.340 0.018 0.000 0.310 235 R C -1.202 175.090 176.300 -0.013 0.000 0.968 235 R CA -0.752 55.317 56.100 -0.052 0.000 0.867 235 R CB 2.113 32.367 30.300 -0.078 0.000 1.124 235 R HN 0.596 nan 8.270 nan 0.000 0.450 236 L N 3.614 124.852 121.223 0.025 0.000 2.370 236 L HA 0.491 4.842 4.340 0.018 0.000 0.266 236 L C -2.346 174.580 176.870 0.093 0.000 1.002 236 L CA -2.646 52.251 54.840 0.096 0.000 0.818 236 L CB 2.247 44.431 42.059 0.208 0.000 1.325 236 L HN 0.265 nan 8.230 nan 0.000 0.418 237 P HA -0.033 nan 4.420 nan 0.000 0.265 237 P C 0.336 177.731 177.300 0.159 0.000 1.187 237 P CA -0.084 63.071 63.100 0.091 0.000 0.766 237 P CB 0.640 32.419 31.700 0.132 0.000 0.820 238 K N 3.800 124.282 120.400 0.136 0.000 2.071 238 K HA -0.303 4.028 4.320 0.018 0.000 0.217 238 K C 1.407 178.125 176.600 0.197 0.000 1.054 238 K CA 2.138 58.530 56.287 0.176 0.000 0.937 238 K CB -0.175 32.402 32.500 0.129 0.000 0.719 238 K HN 0.311 nan 8.250 nan 0.000 0.454 239 K N -0.018 120.469 120.400 0.145 0.000 2.057 239 K HA -0.108 4.223 4.320 0.018 0.000 0.207 239 K C 2.114 178.779 176.600 0.107 0.000 1.049 239 K CA 1.567 57.912 56.287 0.096 0.000 0.931 239 K CB -0.053 32.473 32.500 0.043 0.000 0.714 239 K HN 0.048 nan 8.250 nan 0.000 0.440 240 V N 1.027 121.031 119.914 0.150 0.000 2.358 240 V HA -0.220 3.911 4.120 0.018 0.000 0.246 240 V C 1.965 178.156 176.094 0.161 0.000 1.047 240 V CA 1.490 63.897 62.300 0.178 0.000 1.035 240 V CB -0.518 31.455 31.823 0.250 0.000 0.658 240 V HN 0.213 nan 8.190 nan 0.000 0.452 241 F N 1.572 121.565 119.950 0.072 0.000 2.095 241 F HA -0.160 4.376 4.527 0.016 0.000 0.298 241 F C 2.467 178.308 175.800 0.069 0.000 1.104 241 F CA 1.872 59.913 58.000 0.069 0.000 1.232 241 F CB -0.244 38.797 39.000 0.067 0.000 0.987 241 F HN 0.136 nan 8.300 nan 0.000 0.475 242 E N 0.605 120.774 120.200 -0.051 0.000 2.077 242 E HA -0.167 4.194 4.350 0.018 0.000 0.193 242 E C 2.428 178.927 176.600 -0.167 0.000 0.989 242 E CA 1.212 57.524 56.400 -0.148 0.000 0.800 242 E CB -0.979 28.724 29.700 0.006 0.000 0.746 242 E HN 0.498 nan 8.360 nan 0.000 0.452 243 A N 1.497 124.268 122.820 -0.081 0.000 1.898 243 A HA -0.002 4.329 4.320 0.018 0.000 0.216 243 A C 2.429 179.955 177.584 -0.095 0.000 1.181 243 A CA 1.859 53.857 52.037 -0.065 0.000 0.620 243 A CB -0.538 18.460 19.000 -0.002 0.000 0.819 243 A HN 0.259 nan 8.150 nan 0.000 0.442 244 A N -0.489 122.270 122.820 -0.101 0.000 1.877 244 A HA -0.021 4.310 4.320 0.018 0.000 0.216 244 A C 2.231 179.721 177.584 -0.157 0.000 1.186 244 A CA 1.817 53.796 52.037 -0.096 0.000 0.620 244 A CB -1.018 17.947 19.000 -0.058 0.000 0.822 244 A HN 0.380 nan 8.150 nan 0.000 0.443 245 V N 0.324 120.051 119.914 -0.312 0.000 2.332 245 V HA -0.290 3.841 4.120 0.018 0.000 0.248 245 V C 2.567 178.419 176.094 -0.403 0.000 1.055 245 V CA 2.451 64.524 62.300 -0.377 0.000 1.038 245 V CB -0.645 30.826 31.823 -0.586 0.000 0.651 245 V HN 0.701 nan 8.190 nan 0.000 0.450 246 K N -0.245 119.969 120.400 -0.309 0.000 2.063 246 K HA -0.214 4.117 4.320 0.018 0.000 0.208 246 K C 2.452 178.933 176.600 -0.198 0.000 1.048 246 K CA 1.863 57.997 56.287 -0.255 0.000 0.928 246 K CB -0.285 32.114 32.500 -0.168 0.000 0.713 246 K HN 0.416 nan 8.250 nan 0.000 0.442 247 S N 0.250 115.866 115.700 -0.139 0.000 2.406 247 S HA -0.022 4.459 4.470 0.018 0.000 0.228 247 S C 1.850 176.419 174.600 -0.052 0.000 1.020 247 S CA 0.727 58.880 58.200 -0.078 0.000 0.965 247 S CB -0.166 63.008 63.200 -0.042 0.000 0.798 247 S HN 0.339 nan 8.310 nan 0.000 0.488 248 I N 1.023 121.561 120.570 -0.054 0.000 2.394 248 I HA -0.120 4.061 4.170 0.018 0.000 0.251 248 I C 2.532 178.665 176.117 0.026 0.000 1.136 248 I CA 1.004 62.351 61.300 0.078 0.000 1.425 248 I CB -0.181 37.947 38.000 0.214 0.000 1.079 248 I HN 0.234 nan 8.210 nan 0.000 0.425 249 K N 0.872 121.103 120.400 -0.282 0.000 2.026 249 K HA -0.129 4.202 4.320 0.018 0.000 0.208 249 K C 2.293 178.827 176.600 -0.109 0.000 1.048 249 K CA 1.525 57.607 56.287 -0.343 0.000 0.929 249 K CB -0.239 31.904 32.500 -0.594 0.000 0.713 249 K HN 0.294 nan 8.250 nan 0.000 0.439 250 A N 1.353 124.110 122.820 -0.106 0.000 1.933 250 A HA -0.093 4.238 4.320 0.018 0.000 0.218 250 A C 2.310 179.881 177.584 -0.023 0.000 1.175 250 A CA 1.787 53.787 52.037 -0.061 0.000 0.628 250 A CB -0.579 18.385 19.000 -0.060 0.000 0.814 250 A HN 0.341 nan 8.150 nan 0.000 0.444 251 A N -0.003 122.821 122.820 0.006 0.000 2.015 251 A HA 0.027 4.358 4.320 0.018 0.000 0.219 251 A C 2.066 179.656 177.584 0.009 0.000 1.163 251 A CA 1.855 53.909 52.037 0.029 0.000 0.646 251 A CB -0.535 18.513 19.000 0.080 0.000 0.806 251 A HN 1.018 nan 8.150 nan 0.000 0.448 252 S N -0.459 115.250 115.700 0.015 0.000 2.601 252 S HA 0.112 4.593 4.470 0.018 0.000 0.244 252 S C 1.232 175.815 174.600 -0.028 0.000 1.001 252 S CA 0.527 58.688 58.200 -0.064 0.000 0.984 252 S CB -0.367 62.748 63.200 -0.140 0.000 0.842 252 S HN 0.682 nan 8.310 nan 0.000 0.474 253 S N 1.813 117.496 115.700 -0.028 0.000 2.493 253 S HA -0.167 4.314 4.470 0.018 0.000 0.243 253 S C 1.874 176.427 174.600 -0.079 0.000 0.991 253 S CA 1.319 59.491 58.200 -0.048 0.000 0.957 253 S CB -1.498 61.674 63.200 -0.047 0.000 0.756 253 S HN 0.776 nan 8.310 nan 0.000 0.521 254 T N -0.937 113.569 114.554 -0.080 0.000 2.977 254 T HA 0.065 4.426 4.350 0.018 0.000 0.271 254 T C 0.475 175.106 174.700 -0.114 0.000 1.105 254 T CA 0.650 62.701 62.100 -0.081 0.000 1.116 254 T CB -0.304 68.524 68.868 -0.067 0.000 0.878 254 T HN 0.534 nan 8.240 nan 0.000 0.509 255 E N 0.574 120.668 120.200 -0.177 0.000 2.248 255 E HA 0.432 4.793 4.350 0.018 0.000 0.267 255 E C -0.937 175.278 176.600 -0.642 0.000 0.877 255 E CA -0.956 55.236 56.400 -0.347 0.000 0.759 255 E CB 1.411 30.959 29.700 -0.252 0.000 1.182 255 E HN 0.015 nan 8.360 nan 0.000 0.418 256 K N 2.690 122.694 120.400 -0.661 0.000 2.206 256 K HA 0.478 4.809 4.320 0.018 0.000 0.264 256 K C -0.824 175.352 176.600 -0.708 0.000 0.967 256 K CA -0.420 55.548 56.287 -0.532 0.000 0.844 256 K CB 0.747 33.119 32.500 -0.213 0.000 1.099 256 K HN 0.350 nan 8.250 nan 0.000 0.441 257 F N 2.921 122.956 119.950 0.143 0.000 2.522 257 F HA 0.411 4.948 4.527 0.017 0.000 0.324 257 F C -1.565 174.338 175.800 0.172 0.000 1.077 257 F CA -2.153 55.854 58.000 0.011 0.000 0.944 257 F CB 1.244 40.065 39.000 -0.299 0.000 1.175 257 F HN 0.337 nan 8.300 nan 0.000 0.468 258 P HA 0.059 nan 4.420 nan 0.000 0.271 258 P C -0.122 177.389 177.300 0.352 0.000 1.218 258 P CA -0.132 63.112 63.100 0.241 0.000 0.780 258 P CB 1.069 32.856 31.700 0.145 0.000 0.901 259 D N 2.296 122.890 120.400 0.325 0.000 2.172 259 D HA -0.154 4.497 4.640 0.018 0.000 0.196 259 D C 2.152 178.634 176.300 0.304 0.000 0.999 259 D CA 2.022 56.239 54.000 0.362 0.000 0.856 259 D CB -0.876 40.065 40.800 0.234 0.000 0.934 259 D HN 0.657 nan 8.370 nan 0.000 0.453 260 G N 0.061 108.992 108.800 0.218 0.000 2.462 260 G HA2 -0.287 3.684 3.960 0.018 0.000 0.220 260 G HA3 -0.287 3.684 3.960 0.018 0.000 0.220 260 G C 1.417 176.416 174.900 0.165 0.000 1.121 260 G CA 0.483 45.685 45.100 0.170 0.000 0.758 260 G HN 0.276 nan 8.290 nan 0.000 0.559 261 F N 0.412 120.355 119.950 -0.012 0.000 2.084 261 F HA 0.022 4.559 4.527 0.017 0.000 0.296 261 F C 2.256 177.940 175.800 -0.194 0.000 1.111 261 F CA 1.049 58.934 58.000 -0.191 0.000 1.224 261 F CB -0.481 38.261 39.000 -0.430 0.000 0.991 261 F HN 0.210 nan 8.300 nan 0.000 0.471 262 W N 0.662 121.895 121.300 -0.113 0.000 2.421 262 W HA -0.061 4.607 4.660 0.015 0.000 0.270 262 W C 1.890 178.491 176.519 0.138 0.000 1.233 262 W CA 0.579 57.782 57.345 -0.238 0.000 1.226 262 W CB -0.495 28.920 29.460 -0.075 0.000 1.121 262 W HN 0.032 nan 8.180 nan 0.000 0.579 263 L N 0.108 121.498 121.223 0.279 0.000 2.591 263 L HA 0.245 4.596 4.340 0.018 0.000 0.228 263 L C 1.950 178.920 176.870 0.168 0.000 1.133 263 L CA 0.736 55.729 54.840 0.256 0.000 0.880 263 L CB -0.889 41.283 42.059 0.189 0.000 1.033 263 L HN 0.264 nan 8.230 nan 0.000 0.450 264 G N 0.352 109.224 108.800 0.121 0.000 2.162 264 G HA2 -0.304 3.667 3.960 0.018 0.000 0.260 264 G HA3 -0.304 3.667 3.960 0.018 0.000 0.260 264 G C 0.758 175.693 174.900 0.057 0.000 0.976 264 G CA 0.668 45.809 45.100 0.069 0.000 0.655 264 G HN 0.473 nan 8.290 nan 0.000 0.533 265 E N -0.306 119.936 120.200 0.071 0.000 2.140 265 E HA 0.065 4.426 4.350 0.018 0.000 0.191 265 E C 1.396 178.039 176.600 0.071 0.000 0.973 265 E CA 0.994 57.435 56.400 0.068 0.000 0.829 265 E CB 0.079 29.823 29.700 0.073 0.000 0.781 265 E HN 0.840 nan 8.360 nan 0.000 0.466 266 Q N 1.510 121.366 119.800 0.093 0.000 2.337 266 Q HA 0.417 4.768 4.340 0.018 0.000 0.266 266 Q C -0.172 175.907 176.000 0.133 0.000 1.023 266 Q CA -0.759 55.100 55.803 0.092 0.000 0.829 266 Q CB 1.595 30.383 28.738 0.083 0.000 1.306 266 Q HN 0.077 nan 8.270 nan 0.000 0.449 267 L N 0.013 121.287 121.223 0.085 0.000 2.453 267 L HA 0.686 5.037 4.340 0.018 0.000 0.261 267 L C -0.719 176.146 176.870 -0.009 0.000 1.179 267 L CA -1.011 53.880 54.840 0.085 0.000 0.813 267 L CB 0.816 42.894 42.059 0.031 0.000 1.110 267 L HN 0.469 nan 8.230 nan 0.000 0.466 268 V N 0.957 120.806 119.914 -0.108 0.000 2.555 268 V HA 0.459 4.590 4.120 0.018 0.000 0.302 268 V C -0.178 175.649 176.094 -0.446 0.000 1.038 268 V CA -0.294 61.733 62.300 -0.455 0.000 0.887 268 V CB 1.722 32.941 31.823 -1.007 0.000 0.991 268 V HN 1.028 nan 8.190 nan 0.000 0.434 269 C N 3.909 122.893 119.300 -0.527 0.000 2.614 269 C HA 0.728 5.199 4.460 0.018 0.000 0.320 269 C C -0.789 173.924 174.990 -0.462 0.000 1.200 269 C CA -1.017 57.801 59.018 -0.333 0.000 1.700 269 C CB 1.633 29.272 27.740 -0.167 0.000 2.275 269 C HN 0.864 nan 8.230 nan 0.000 0.492 270 W N 0.464 121.775 121.300 0.018 0.000 3.031 270 W HA 0.368 5.040 4.660 0.020 0.000 0.337 270 W C -0.374 176.150 176.519 0.007 0.000 1.187 270 W CA -0.526 56.827 57.345 0.014 0.000 1.166 270 W CB 1.016 30.479 29.460 0.005 0.000 1.437 270 W HN 0.626 nan 8.180 nan 0.000 0.551 271 Q N 1.044 120.992 119.800 0.247 0.000 2.333 271 Q HA 0.158 4.509 4.340 0.018 0.000 0.299 271 Q C 0.415 176.499 176.000 0.139 0.000 1.067 271 Q CA 0.369 56.256 55.803 0.140 0.000 0.943 271 Q CB 0.859 29.663 28.738 0.110 0.000 1.233 271 Q HN 0.447 nan 8.270 nan 0.000 0.401 272 A N 1.933 124.808 122.820 0.092 0.000 2.591 272 A HA 0.235 4.566 4.320 0.018 0.000 0.244 272 A C 1.282 178.913 177.584 0.078 0.000 1.031 272 A CA 0.919 53.003 52.037 0.080 0.000 0.767 272 A CB -0.613 18.413 19.000 0.044 0.000 0.942 272 A HN 1.061 nan 8.150 nan 0.000 0.514 273 G N 1.737 110.594 108.800 0.094 0.000 2.212 273 G HA2 -0.290 3.681 3.960 0.018 0.000 0.266 273 G HA3 -0.290 3.681 3.960 0.018 0.000 0.266 273 G C 0.918 175.851 174.900 0.055 0.000 0.978 273 G CA 1.377 46.528 45.100 0.085 0.000 0.632 273 G HN 2.177 nan 8.290 nan 0.000 0.537 274 T N -1.162 113.412 114.554 0.034 0.000 3.163 274 T HA 0.400 4.761 4.350 0.018 0.000 0.252 274 T C 0.908 175.431 174.700 -0.294 0.000 1.056 274 T CA 0.905 62.976 62.100 -0.048 0.000 0.947 274 T CB 0.117 68.998 68.868 0.021 0.000 1.016 274 T HN 0.389 nan 8.240 nan 0.000 0.554 275 T N 6.040 120.351 114.554 -0.405 0.000 2.822 275 T HA 0.124 4.485 4.350 0.018 0.000 0.288 275 T C -2.007 172.013 174.700 -1.132 0.000 0.991 275 T CA -0.502 60.938 62.100 -1.099 0.000 1.176 275 T CB 0.589 68.697 68.868 -1.267 0.000 0.951 275 T HN 0.286 nan 8.240 nan 0.000 0.526 276 P HA 0.109 nan 4.420 nan 0.000 0.218 276 P C 0.361 177.483 177.300 -0.296 0.000 1.793 276 P CA -0.387 62.378 63.100 -0.558 0.000 0.941 276 P CB -0.307 31.138 31.700 -0.426 0.000 1.919 277 W N 2.280 123.499 121.300 -0.134 0.000 2.290 277 W HA -0.319 4.352 4.660 0.019 0.000 0.318 277 W C 2.177 178.755 176.519 0.098 0.000 1.248 277 W CA 1.737 59.072 57.345 -0.016 0.000 1.263 277 W CB -1.659 27.774 29.460 -0.045 0.000 1.147 277 W HN 0.292 nan 8.180 nan 0.000 0.494 278 N N 1.615 120.464 118.700 0.247 0.000 2.348 278 N HA -0.220 4.531 4.740 0.018 0.000 0.185 278 N C 1.380 176.943 175.510 0.088 0.000 1.019 278 N CA 2.165 55.294 53.050 0.132 0.000 0.880 278 N CB -1.081 37.403 38.487 -0.006 0.000 0.965 278 N HN 0.465 nan 8.380 nan 0.000 0.437 279 I N -4.274 116.321 120.570 0.041 0.000 3.059 279 I HA 0.205 4.386 4.170 0.018 0.000 0.270 279 I C -0.341 175.725 176.117 -0.084 0.000 1.238 279 I CA -0.084 61.171 61.300 -0.074 0.000 1.478 279 I CB -0.277 37.604 38.000 -0.198 0.000 1.097 279 I HN -0.162 nan 8.210 nan 0.000 0.455 280 F N 4.070 124.127 119.950 0.178 0.000 2.396 280 F HA 0.486 5.023 4.527 0.017 0.000 0.343 280 F C -1.943 174.024 175.800 0.279 0.000 1.104 280 F CA -2.620 55.552 58.000 0.287 0.000 1.161 280 F CB 0.383 39.562 39.000 0.298 0.000 1.146 280 F HN -0.110 nan 8.300 nan 0.000 0.522 281 P HA 0.197 nan 4.420 nan 0.000 0.277 281 P C -0.685 176.857 177.300 0.404 0.000 1.240 281 P CA -0.278 63.029 63.100 0.344 0.000 0.798 281 P CB 1.612 33.465 31.700 0.256 0.000 0.979 282 V N 0.392 120.469 119.914 0.272 0.000 3.133 282 V HA 0.459 4.590 4.120 0.018 0.000 0.305 282 V C 0.207 176.430 176.094 0.214 0.000 1.084 282 V CA -0.440 62.012 62.300 0.253 0.000 1.089 282 V CB 0.149 32.065 31.823 0.154 0.000 1.073 282 V HN 0.332 nan 8.190 nan 0.000 0.477 283 I N 1.751 122.432 120.570 0.185 0.000 2.499 283 I HA 0.449 4.630 4.170 0.018 0.000 0.288 283 I C -0.300 175.834 176.117 0.028 0.000 1.048 283 I CA -0.158 61.194 61.300 0.087 0.000 1.062 283 I CB 2.110 40.141 38.000 0.053 0.000 1.238 283 I HN 0.700 nan 8.210 nan 0.000 0.426 284 S N 6.918 122.597 115.700 -0.034 0.000 2.454 284 S HA 0.667 5.148 4.470 0.018 0.000 0.306 284 S C -0.505 173.990 174.600 -0.175 0.000 1.100 284 S CA -0.621 57.498 58.200 -0.134 0.000 1.087 284 S CB 1.474 64.566 63.200 -0.179 0.000 1.019 284 S HN 0.346 nan 8.310 nan 0.000 0.480 285 L N 3.380 124.434 121.223 -0.282 0.000 2.333 285 L HA 0.508 4.859 4.340 0.018 0.000 0.280 285 L C -1.362 175.263 176.870 -0.409 0.000 1.004 285 L CA -0.808 53.859 54.840 -0.289 0.000 0.820 285 L CB 0.981 42.861 42.059 -0.298 0.000 1.247 285 L HN 0.616 nan 8.230 nan 0.000 0.416 286 Y N 3.692 123.736 120.300 -0.428 0.000 2.320 286 Y HA 0.495 5.056 4.550 0.018 0.000 0.334 286 Y C 0.092 175.698 175.900 -0.490 0.000 1.055 286 Y CA -0.289 57.528 58.100 -0.471 0.000 1.143 286 Y CB 1.254 39.473 38.460 -0.402 0.000 1.193 286 Y HN 0.342 nan 8.280 nan 0.000 0.477 287 L N 4.411 125.256 121.223 -0.630 0.000 2.334 287 L HA 0.484 4.835 4.340 0.018 0.000 0.273 287 L C 0.063 176.677 176.870 -0.426 0.000 1.013 287 L CA -1.080 53.396 54.840 -0.607 0.000 0.816 287 L CB 1.738 43.242 42.059 -0.925 0.000 1.278 287 L HN 0.617 nan 8.230 nan 0.000 0.431 288 M N 1.602 121.123 119.600 -0.132 0.000 2.248 288 M HA 0.232 4.723 4.480 0.018 0.000 0.345 288 M C 0.387 176.787 176.300 0.166 0.000 1.243 288 M CA 0.306 55.625 55.300 0.032 0.000 1.090 288 M CB 0.724 33.367 32.600 0.072 0.000 1.683 288 M HN 0.695 nan 8.290 nan 0.000 0.450 289 G N 3.252 112.214 108.800 0.270 0.000 2.522 289 G HA2 0.240 4.211 3.960 0.018 0.000 0.304 289 G HA3 0.240 4.211 3.960 0.018 0.000 0.304 289 G C 0.054 175.133 174.900 0.298 0.000 1.210 289 G CA -0.462 44.905 45.100 0.445 0.000 0.960 289 G HN 0.915 nan 8.290 nan 0.000 0.497 290 E N -1.265 119.101 120.200 0.276 0.000 2.152 290 E HA -0.030 4.331 4.350 0.018 0.000 0.192 290 E C 0.779 177.455 176.600 0.126 0.000 0.983 290 E CA 0.276 56.776 56.400 0.166 0.000 0.818 290 E CB 0.145 29.911 29.700 0.110 0.000 0.758 290 E HN 0.127 nan 8.360 nan 0.000 0.467 291 V N 2.295 122.295 119.914 0.145 0.000 2.775 291 V HA 0.007 4.138 4.120 0.018 0.000 0.299 291 V C 0.543 176.706 176.094 0.115 0.000 1.062 291 V CA -0.121 62.246 62.300 0.112 0.000 1.063 291 V CB 1.445 33.339 31.823 0.119 0.000 0.994 291 V HN 0.112 nan 8.190 nan 0.000 0.483 292 T N 4.937 119.542 114.554 0.085 0.000 2.940 292 T HA 0.046 4.407 4.350 0.018 0.000 0.309 292 T C 0.949 175.700 174.700 0.085 0.000 1.056 292 T CA 0.122 62.268 62.100 0.077 0.000 1.137 292 T CB -0.160 68.741 68.868 0.055 0.000 0.976 292 T HN 0.855 nan 8.240 nan 0.000 0.547 293 N N 0.692 119.441 118.700 0.082 0.000 2.708 293 N HA -0.180 4.571 4.740 0.018 0.000 0.251 293 N C -0.114 175.461 175.510 0.109 0.000 1.123 293 N CA 0.932 54.032 53.050 0.082 0.000 0.739 293 N CB -0.700 37.826 38.487 0.065 0.000 1.113 293 N HN 0.770 nan 8.380 nan 0.000 0.561 294 Q N 0.340 120.224 119.800 0.140 0.000 2.342 294 Q HA 0.578 4.929 4.340 0.018 0.000 0.267 294 Q C -0.589 175.550 176.000 0.233 0.000 1.038 294 Q CA -0.522 55.394 55.803 0.189 0.000 0.832 294 Q CB 1.620 30.484 28.738 0.211 0.000 1.323 294 Q HN 0.318 nan 8.270 nan 0.000 0.448 295 S N 1.895 117.758 115.700 0.271 0.000 2.618 295 S HA 0.842 5.323 4.470 0.018 0.000 0.277 295 S C -0.997 173.820 174.600 0.363 0.000 1.138 295 S CA -0.745 57.612 58.200 0.263 0.000 0.844 295 S CB 1.185 64.487 63.200 0.172 0.000 1.127 295 S HN 0.568 nan 8.310 nan 0.000 0.474 296 F N -1.015 118.995 119.950 0.101 0.000 2.675 296 F HA 0.906 5.444 4.527 0.019 0.000 0.324 296 F C -0.623 175.025 175.800 -0.253 0.000 1.106 296 F CA -1.294 56.618 58.000 -0.147 0.000 0.970 296 F CB 1.378 40.014 39.000 -0.607 0.000 1.385 296 F HN 0.966 nan 8.300 nan 0.000 0.489 297 R N 1.857 122.159 120.500 -0.330 0.000 2.744 297 R HA 0.816 5.167 4.340 0.018 0.000 0.279 297 R C -1.600 174.416 176.300 -0.474 0.000 0.977 297 R CA -0.946 54.706 56.100 -0.748 0.000 0.906 297 R CB 2.452 31.889 30.300 -1.438 0.000 1.197 297 R HN 1.001 nan 8.270 nan 0.000 0.463 298 I N -0.596 119.635 120.570 -0.565 0.000 2.441 298 I HA 0.544 4.725 4.170 0.018 0.000 0.295 298 I C -1.086 174.889 176.117 -0.236 0.000 0.994 298 I CA -0.707 60.282 61.300 -0.518 0.000 1.144 298 I CB 2.489 39.851 38.000 -1.064 0.000 1.314 298 I HN 0.524 nan 8.210 nan 0.000 0.445 299 T N 7.436 122.018 114.554 0.047 0.000 2.812 299 T HA 0.624 4.985 4.350 0.018 0.000 0.282 299 T C -0.096 174.735 174.700 0.218 0.000 0.990 299 T CA -0.443 61.711 62.100 0.091 0.000 0.960 299 T CB 1.460 70.339 68.868 0.018 0.000 0.948 299 T HN 0.644 nan 8.240 nan 0.000 0.438 300 I N 0.726 121.404 120.570 0.180 0.000 2.982 300 I HA 0.768 4.949 4.170 0.018 0.000 0.312 300 I C -0.975 175.231 176.117 0.149 0.000 1.041 300 I CA -1.436 59.937 61.300 0.122 0.000 1.053 300 I CB 1.280 39.374 38.000 0.158 0.000 1.248 300 I HN 0.409 nan 8.210 nan 0.000 0.471 301 L N 1.370 122.640 121.223 0.080 0.000 2.304 301 L HA 0.548 4.899 4.340 0.018 0.000 0.268 301 L C -1.686 175.084 176.870 -0.166 0.000 1.010 301 L CA -1.713 53.153 54.840 0.044 0.000 0.813 301 L CB 1.495 43.535 42.059 -0.032 0.000 1.315 301 L HN 0.401 nan 8.230 nan 0.000 0.445 302 P HA -0.154 nan 4.420 nan 0.000 0.222 302 P C 0.883 177.855 177.300 -0.547 0.000 1.147 302 P CA 1.127 63.621 63.100 -1.011 0.000 0.790 302 P CB 0.316 31.815 31.700 -0.335 0.000 0.780 303 Q N -0.546 118.973 119.800 -0.468 0.000 2.364 303 Q HA -0.147 4.204 4.340 0.018 0.000 0.207 303 Q C 2.169 178.026 176.000 -0.240 0.000 0.970 303 Q CA 1.384 56.858 55.803 -0.548 0.000 0.888 303 Q CB -0.408 27.918 28.738 -0.686 0.000 0.951 303 Q HN 0.282 nan 8.270 nan 0.000 0.469 304 Q N -1.735 117.958 119.800 -0.179 0.000 2.259 304 Q HA -0.023 4.328 4.340 0.018 0.000 0.201 304 Q C 1.048 177.068 176.000 0.034 0.000 0.938 304 Q CA 0.851 56.627 55.803 -0.046 0.000 0.872 304 Q CB 0.137 28.875 28.738 0.000 0.000 0.971 304 Q HN 0.679 nan 8.270 nan 0.000 0.494 305 Y N -1.736 118.578 120.300 0.023 0.000 2.466 305 Y HA 0.433 4.994 4.550 0.018 0.000 0.272 305 Y C -0.236 175.672 175.900 0.014 0.000 1.169 305 Y CA -0.346 57.750 58.100 -0.007 0.000 1.285 305 Y CB 0.042 38.487 38.460 -0.024 0.000 1.078 305 Y HN -0.185 nan 8.280 nan 0.000 0.523 306 L N 3.400 124.615 121.223 -0.013 0.000 2.301 306 L HA 0.476 4.827 4.340 0.018 0.000 0.278 306 L C -0.331 176.682 176.870 0.237 0.000 1.022 306 L CA -0.593 54.304 54.840 0.095 0.000 0.854 306 L CB 1.100 43.069 42.059 -0.150 0.000 1.226 306 L HN 0.083 nan 8.230 nan 0.000 0.429 307 R N 3.437 124.087 120.500 0.250 0.000 2.308 307 R HA 0.329 4.680 4.340 0.018 0.000 0.305 307 R C -2.385 174.099 176.300 0.306 0.000 1.053 307 R CA -1.831 54.413 56.100 0.239 0.000 0.957 307 R CB 0.650 31.029 30.300 0.131 0.000 1.022 307 R HN 0.227 nan 8.270 nan 0.000 0.461 308 P HA -0.029 nan 4.420 nan 0.000 0.267 308 P C -0.830 176.457 177.300 -0.022 0.000 1.205 308 P CA -0.106 63.020 63.100 0.043 0.000 0.765 308 P CB 0.738 32.482 31.700 0.073 0.000 0.828 309 V N -0.127 119.723 119.914 -0.107 0.000 2.808 309 V HA 0.554 4.685 4.120 0.018 0.000 0.308 309 V C -0.457 175.589 176.094 -0.079 0.000 1.099 309 V CA -1.293 60.972 62.300 -0.058 0.000 0.920 309 V CB 2.141 33.950 31.823 -0.023 0.000 1.014 309 V HN 0.191 nan 8.190 nan 0.000 0.425 310 E N 2.759 122.933 120.200 -0.045 0.000 2.217 310 E HA 0.250 4.611 4.350 0.018 0.000 0.279 310 E C -0.266 176.311 176.600 -0.038 0.000 1.068 310 E CA 0.186 56.564 56.400 -0.037 0.000 0.882 310 E CB 0.773 30.463 29.700 -0.017 0.000 1.039 310 E HN 0.941 nan 8.360 nan 0.000 0.418 311 D N 2.944 123.317 120.400 -0.045 0.000 2.443 311 D HA -0.071 4.580 4.640 0.018 0.000 0.239 311 D C 1.452 177.736 176.300 -0.026 0.000 1.136 311 D CA 0.424 54.401 54.000 -0.039 0.000 0.879 311 D CB 0.999 41.773 40.800 -0.044 0.000 1.195 311 D HN 0.254 nan 8.370 nan 0.000 0.443 312 V N 2.312 122.212 119.914 -0.022 0.000 2.218 312 V HA -0.202 3.929 4.120 0.018 0.000 0.251 312 V C 1.221 177.306 176.094 -0.015 0.000 1.057 312 V CA 1.542 63.833 62.300 -0.016 0.000 1.022 312 V CB -1.689 30.126 31.823 -0.013 0.000 0.645 312 V HN 0.688 nan 8.190 nan 0.000 0.451 313 A N 1.417 124.227 122.820 -0.016 0.000 2.473 313 A HA 0.382 4.713 4.320 0.018 0.000 0.282 313 A C 1.687 179.262 177.584 -0.014 0.000 1.163 313 A CA 0.544 52.573 52.037 -0.013 0.000 0.827 313 A CB -0.432 18.559 19.000 -0.013 0.000 1.098 313 A HN 1.072 nan 8.150 nan 0.000 0.515 314 T N 1.392 115.939 114.554 -0.011 0.000 2.948 314 T HA -0.275 4.086 4.350 0.018 0.000 0.260 314 T C 1.128 175.822 174.700 -0.010 0.000 1.094 314 T CA 1.233 63.327 62.100 -0.010 0.000 1.148 314 T CB -1.670 67.193 68.868 -0.007 0.000 0.793 314 T HN 2.049 nan 8.240 nan 0.000 0.548 315 S N 1.391 117.085 115.700 -0.009 0.000 3.028 315 S HA -0.200 4.281 4.470 0.018 0.000 0.367 315 S C 0.937 175.534 174.600 -0.004 0.000 1.192 315 S CA 0.147 58.343 58.200 -0.007 0.000 0.959 315 S CB 0.180 63.374 63.200 -0.009 0.000 0.637 315 S HN 0.555 nan 8.310 nan 0.000 0.461 316 Q N 0.736 120.537 119.800 0.001 0.000 2.541 316 Q HA 0.017 4.368 4.340 0.018 0.000 0.215 316 Q C -0.211 175.797 176.000 0.014 0.000 0.977 316 Q CA 0.560 56.366 55.803 0.005 0.000 0.934 316 Q CB -0.655 28.088 28.738 0.007 0.000 0.988 316 Q HN 0.730 nan 8.270 nan 0.000 0.521 317 D N 1.771 122.178 120.400 0.012 0.000 2.472 317 D HA 0.008 4.659 4.640 0.018 0.000 0.237 317 D C -0.427 175.878 176.300 0.009 0.000 1.141 317 D CA 0.504 54.517 54.000 0.023 0.000 0.875 317 D CB 0.522 41.324 40.800 0.002 0.000 1.192 317 D HN -0.104 nan 8.370 nan 0.000 0.450 318 D N 1.389 121.821 120.400 0.053 0.000 2.329 318 D HA 0.250 4.901 4.640 0.018 0.000 0.232 318 D C -0.411 175.830 176.300 -0.098 0.000 1.088 318 D CA -0.249 53.741 54.000 -0.016 0.000 0.835 318 D CB 0.579 41.472 40.800 0.155 0.000 1.078 318 D HN 0.200 nan 8.370 nan 0.000 0.495 319 C N 2.579 121.663 119.300 -0.359 0.000 2.562 319 C HA 0.734 5.205 4.460 0.018 0.000 0.332 319 C C -0.657 173.974 174.990 -0.598 0.000 1.201 319 C CA -0.798 58.044 59.018 -0.294 0.000 1.803 319 C CB 0.337 27.986 27.740 -0.152 0.000 2.328 319 C HN 0.553 nan 8.230 nan 0.000 0.500 320 Y N -0.625 119.714 120.300 0.066 0.000 2.609 320 Y HA 0.534 5.095 4.550 0.018 0.000 0.336 320 Y C -0.197 175.781 175.900 0.131 0.000 1.129 320 Y CA -0.986 57.181 58.100 0.112 0.000 1.040 320 Y CB 1.223 39.775 38.460 0.154 0.000 1.310 320 Y HN 0.447 nan 8.280 nan 0.000 0.460 321 K N 1.159 121.735 120.400 0.293 0.000 2.207 321 K HA 0.402 4.733 4.320 0.018 0.000 0.255 321 K C -1.460 175.261 176.600 0.202 0.000 0.941 321 K CA -0.937 55.480 56.287 0.216 0.000 0.825 321 K CB 1.950 34.520 32.500 0.118 0.000 1.119 321 K HN 0.538 nan 8.250 nan 0.000 0.430 322 F N 2.101 121.934 119.950 -0.196 0.000 2.502 322 F HA 0.143 4.680 4.527 0.017 0.000 0.371 322 F C 0.400 176.154 175.800 -0.077 0.000 1.083 322 F CA -0.428 57.386 58.000 -0.310 0.000 1.174 322 F CB 0.487 38.916 39.000 -0.951 0.000 1.096 322 F HN 0.610 nan 8.300 nan 0.000 0.545 323 A N 7.997 130.644 122.820 -0.287 0.000 2.708 323 A HA 0.413 4.744 4.320 0.018 0.000 0.293 323 A C 0.005 177.370 177.584 -0.364 0.000 1.303 323 A CA -0.290 51.607 52.037 -0.234 0.000 0.949 323 A CB -0.988 17.983 19.000 -0.048 0.000 1.121 323 A HN 0.627 nan 8.150 nan 0.000 0.542 324 I N 1.435 121.531 120.570 -0.789 0.000 2.406 324 I HA 0.403 4.584 4.170 0.018 0.000 0.290 324 I C 0.085 176.107 176.117 -0.159 0.000 0.999 324 I CA -0.294 60.717 61.300 -0.483 0.000 1.124 324 I CB 2.110 39.740 38.000 -0.616 0.000 1.289 324 I HN 0.360 nan 8.210 nan 0.000 0.441 325 S N 4.368 119.991 115.700 -0.129 0.000 2.685 325 S HA 0.457 4.938 4.470 0.018 0.000 0.282 325 S C -0.905 173.209 174.600 -0.809 0.000 1.159 325 S CA -0.936 56.989 58.200 -0.459 0.000 0.833 325 S CB 1.923 64.957 63.200 -0.276 0.000 1.151 325 S HN 0.620 nan 8.310 nan 0.000 0.485 326 Q N 0.425 119.554 119.800 -1.118 0.000 2.293 326 Q HA 0.558 4.909 4.340 0.018 0.000 0.251 326 Q C -0.713 175.113 176.000 -0.291 0.000 0.930 326 Q CA -0.205 55.164 55.803 -0.723 0.000 0.893 326 Q CB 1.052 29.435 28.738 -0.592 0.000 1.215 326 Q HN 0.750 nan 8.270 nan 0.000 0.425 327 S N 0.832 116.437 115.700 -0.158 0.000 2.548 327 S HA 0.406 4.887 4.470 0.018 0.000 0.286 327 S C -0.166 174.384 174.600 -0.084 0.000 1.098 327 S CA -0.294 57.840 58.200 -0.110 0.000 0.930 327 S CB 1.533 64.673 63.200 -0.100 0.000 1.070 327 S HN 0.693 nan 8.310 nan 0.000 0.480 328 S N 1.065 116.711 115.700 -0.091 0.000 2.578 328 S HA 0.148 4.629 4.470 0.018 0.000 0.231 328 S C 0.685 175.191 174.600 -0.157 0.000 0.994 328 S CA 0.335 58.477 58.200 -0.096 0.000 0.956 328 S CB -0.112 63.054 63.200 -0.056 0.000 0.870 328 S HN 0.894 nan 8.310 nan 0.000 0.494 329 T N -1.640 112.817 114.554 -0.162 0.000 3.380 329 T HA 0.630 4.991 4.350 0.018 0.000 0.289 329 T C 0.772 175.338 174.700 -0.224 0.000 1.012 329 T CA 0.008 61.994 62.100 -0.190 0.000 0.944 329 T CB 0.031 68.814 68.868 -0.142 0.000 1.172 329 T HN 1.232 nan 8.240 nan 0.000 0.502 330 G N 1.054 109.713 108.800 -0.235 0.000 2.655 330 G HA2 -0.028 3.943 3.960 0.018 0.000 0.680 330 G HA3 -0.028 3.943 3.960 0.018 0.000 0.680 330 G C -0.454 174.379 174.900 -0.112 0.000 1.302 330 G CA -0.685 44.303 45.100 -0.186 0.000 0.872 330 G HN 0.480 nan 8.290 nan 0.000 0.540 331 T N 0.028 114.547 114.554 -0.059 0.000 2.901 331 T HA 0.474 4.835 4.350 0.018 0.000 0.301 331 T C 0.398 175.061 174.700 -0.061 0.000 1.012 331 T CA 0.212 62.294 62.100 -0.030 0.000 1.135 331 T CB 1.269 70.144 68.868 0.013 0.000 0.936 331 T HN 1.135 nan 8.240 nan 0.000 0.539 332 V N 5.118 125.002 119.914 -0.050 0.000 2.376 332 V HA 0.312 4.443 4.120 0.018 0.000 0.287 332 V C -0.038 176.053 176.094 -0.004 0.000 1.015 332 V CA -0.659 61.611 62.300 -0.049 0.000 0.834 332 V CB 1.364 33.147 31.823 -0.066 0.000 1.001 332 V HN 0.897 nan 8.190 nan 0.000 0.428 333 M N 4.645 124.263 119.600 0.029 0.000 2.664 333 M HA 0.382 4.873 4.480 0.018 0.000 0.332 333 M C 1.007 177.360 176.300 0.089 0.000 1.354 333 M CA 0.128 55.467 55.300 0.065 0.000 1.399 333 M CB 0.527 33.184 32.600 0.095 0.000 1.224 333 M HN 0.799 nan 8.290 nan 0.000 0.479 334 G N 0.794 109.633 108.800 0.066 0.000 2.531 334 G HA2 0.459 4.430 3.960 0.018 0.000 0.253 334 G HA3 0.459 4.430 3.960 0.018 0.000 0.253 334 G C 0.937 175.894 174.900 0.094 0.000 1.439 334 G CA 0.070 45.212 45.100 0.071 0.000 1.056 334 G HN 0.677 nan 8.290 nan 0.000 0.555 335 A N -1.460 121.416 122.820 0.093 0.000 1.978 335 A HA -0.012 4.319 4.320 0.018 0.000 0.220 335 A C 2.495 180.137 177.584 0.097 0.000 1.170 335 A CA 1.931 54.034 52.037 0.110 0.000 0.636 335 A CB -0.673 18.431 19.000 0.173 0.000 0.810 335 A HN 0.460 nan 8.150 nan 0.000 0.448 336 V N 0.175 120.141 119.914 0.087 0.000 2.392 336 V HA -0.248 3.883 4.120 0.018 0.000 0.249 336 V C 2.346 178.503 176.094 0.105 0.000 1.059 336 V CA 1.784 64.136 62.300 0.086 0.000 1.051 336 V CB -0.512 31.355 31.823 0.073 0.000 0.658 336 V HN 0.533 nan 8.190 nan 0.000 0.455 337 I N -0.927 119.725 120.570 0.138 0.000 2.296 337 I HA -0.095 4.086 4.170 0.018 0.000 0.242 337 I C 2.364 178.657 176.117 0.294 0.000 1.087 337 I CA 1.542 62.985 61.300 0.238 0.000 1.393 337 I CB -0.921 37.217 38.000 0.230 0.000 1.093 337 I HN 0.278 nan 8.210 nan 0.000 0.421 338 M N 0.214 119.945 119.600 0.219 0.000 2.267 338 M HA -0.201 4.290 4.480 0.018 0.000 0.263 338 M C 1.817 178.147 176.300 0.051 0.000 1.063 338 M CA 1.541 56.949 55.300 0.181 0.000 1.090 338 M CB -0.544 32.120 32.600 0.107 0.000 1.392 338 M HN 0.226 nan 8.290 nan 0.000 0.422 339 E N -0.003 120.190 120.200 -0.012 0.000 2.338 339 E HA -0.085 4.276 4.350 0.018 0.000 0.197 339 E C 2.014 178.535 176.600 -0.131 0.000 1.007 339 E CA 0.775 57.134 56.400 -0.069 0.000 0.849 339 E CB -0.133 29.554 29.700 -0.021 0.000 0.774 339 E HN 0.626 nan 8.360 nan 0.000 0.506 340 G N -0.056 108.560 108.800 -0.307 0.000 2.683 340 G HA2 0.068 4.039 3.960 0.018 0.000 0.213 340 G HA3 0.068 4.039 3.960 0.018 0.000 0.213 340 G C 0.217 174.477 174.900 -1.067 0.000 1.142 340 G CA -0.022 44.612 45.100 -0.776 0.000 0.793 340 G HN 0.002 nan 8.290 nan 0.000 0.534 341 F N -2.322 117.661 119.950 0.056 0.000 2.620 341 F HA 0.500 5.038 4.527 0.018 0.000 0.320 341 F C -0.947 174.917 175.800 0.107 0.000 1.069 341 F CA -1.785 56.269 58.000 0.089 0.000 0.953 341 F CB 1.408 40.509 39.000 0.169 0.000 1.322 341 F HN -0.113 nan 8.300 nan 0.000 0.479 342 Y N 2.227 122.611 120.300 0.141 0.000 2.383 342 Y HA 0.641 5.202 4.550 0.018 0.000 0.344 342 Y C -0.996 174.798 175.900 -0.177 0.000 0.986 342 Y CA -1.434 56.657 58.100 -0.016 0.000 1.175 342 Y CB 0.639 39.089 38.460 -0.017 0.000 1.152 342 Y HN 0.307 nan 8.280 nan 0.000 0.511 343 V N 7.283 126.898 119.914 -0.499 0.000 2.417 343 V HA 0.407 4.538 4.120 0.018 0.000 0.291 343 V C -0.645 174.869 176.094 -0.967 0.000 1.024 343 V CA -1.032 60.766 62.300 -0.836 0.000 0.861 343 V CB 1.470 32.865 31.823 -0.714 0.000 0.985 343 V HN 0.534 nan 8.190 nan 0.000 0.436 344 V N 5.302 124.561 119.914 -1.091 0.000 2.347 344 V HA 0.422 4.553 4.120 0.018 0.000 0.280 344 V C -0.495 175.060 176.094 -0.899 0.000 1.021 344 V CA -0.323 61.475 62.300 -0.836 0.000 0.847 344 V CB 1.034 32.485 31.823 -0.619 0.000 0.990 344 V HN 0.712 nan 8.190 nan 0.000 0.444 345 F N 2.876 122.314 119.950 -0.854 0.000 2.451 345 F HA 0.289 4.826 4.527 0.018 0.000 0.356 345 F C 0.805 176.252 175.800 -0.589 0.000 1.178 345 F CA -0.418 57.026 58.000 -0.926 0.000 1.210 345 F CB 0.480 38.394 39.000 -1.810 0.000 1.504 345 F HN 0.431 nan 8.300 nan 0.000 0.598 346 D N 3.129 123.416 120.400 -0.190 0.000 2.517 346 D HA 0.103 4.754 4.640 0.018 0.000 0.220 346 D C 1.377 177.712 176.300 0.058 0.000 1.158 346 D CA 0.069 54.037 54.000 -0.053 0.000 0.992 346 D CB 0.286 41.069 40.800 -0.028 0.000 1.058 346 D HN 0.453 nan 8.370 nan 0.000 0.516 347 R N 1.673 122.245 120.500 0.120 0.000 2.096 347 R HA -0.098 4.253 4.340 0.018 0.000 0.235 347 R C 2.074 178.498 176.300 0.208 0.000 1.127 347 R CA 1.398 57.664 56.100 0.276 0.000 0.968 347 R CB -0.034 30.473 30.300 0.346 0.000 0.861 347 R HN 0.352 nan 8.270 nan 0.000 0.440 348 A N 1.202 124.110 122.820 0.147 0.000 1.933 348 A HA -0.133 4.198 4.320 0.018 0.000 0.218 348 A C 1.713 179.331 177.584 0.057 0.000 1.175 348 A CA 1.197 53.296 52.037 0.103 0.000 0.628 348 A CB -0.160 18.887 19.000 0.080 0.000 0.814 348 A HN 0.211 nan 8.150 nan 0.000 0.444 349 R N -1.389 119.128 120.500 0.028 0.000 2.507 349 R HA 0.203 4.554 4.340 0.018 0.000 0.298 349 R C -0.043 176.269 176.300 0.020 0.000 0.999 349 R CA 0.115 56.209 56.100 -0.010 0.000 1.082 349 R CB 0.008 30.253 30.300 -0.092 0.000 1.246 349 R HN 0.472 nan 8.270 nan 0.000 0.553 350 K N 2.118 122.564 120.400 0.076 0.000 3.311 350 K HA -0.245 4.086 4.320 0.018 0.000 0.270 350 K C -0.989 175.679 176.600 0.113 0.000 0.927 350 K CA 0.871 57.223 56.287 0.109 0.000 0.706 350 K CB -0.640 31.901 32.500 0.068 0.000 1.418 350 K HN 0.460 nan 8.250 nan 0.000 0.459 351 R N -0.208 120.360 120.500 0.113 0.000 2.710 351 R HA 0.617 4.968 4.340 0.018 0.000 0.270 351 R C -0.971 175.386 176.300 0.096 0.000 1.021 351 R CA -1.157 55.023 56.100 0.133 0.000 0.889 351 R CB 1.111 31.479 30.300 0.113 0.000 1.243 351 R HN 0.074 nan 8.270 nan 0.000 0.464 352 I N 1.140 121.751 120.570 0.068 0.000 2.418 352 I HA 0.447 4.628 4.170 0.018 0.000 0.287 352 I C 0.059 175.973 176.117 -0.338 0.000 1.008 352 I CA -0.924 60.209 61.300 -0.277 0.000 1.104 352 I CB 2.276 40.023 38.000 -0.421 0.000 1.264 352 I HN 0.867 nan 8.210 nan 0.000 0.438 353 G N 5.239 113.591 108.800 -0.746 0.000 2.389 353 G HA2 0.716 4.687 3.960 0.018 0.000 0.328 353 G HA3 0.716 4.687 3.960 0.018 0.000 0.328 353 G C -1.271 173.019 174.900 -1.016 0.000 1.133 353 G CA -0.230 44.165 45.100 -1.176 0.000 0.891 353 G HN 0.335 nan 8.290 nan 0.000 0.485 354 F N 0.457 120.038 119.950 -0.616 0.000 2.540 354 F HA 0.728 5.266 4.527 0.018 0.000 0.317 354 F C 0.418 176.038 175.800 -0.300 0.000 1.104 354 F CA -0.544 57.215 58.000 -0.401 0.000 0.913 354 F CB 2.750 41.554 39.000 -0.325 0.000 1.170 354 F HN 0.705 nan 8.300 nan 0.000 0.450 355 A N 1.602 124.442 122.820 0.033 0.000 2.572 355 A HA 0.733 5.064 4.320 0.018 0.000 0.295 355 A C -1.391 176.406 177.584 0.355 0.000 1.072 355 A CA -0.833 51.278 52.037 0.123 0.000 0.691 355 A CB 1.157 20.073 19.000 -0.139 0.000 1.291 355 A HN 0.464 nan 8.150 nan 0.000 0.404 356 V N 1.774 121.898 119.914 0.350 0.000 2.599 356 V HA 0.202 4.333 4.120 0.018 0.000 0.300 356 V C 1.206 177.450 176.094 0.249 0.000 1.034 356 V CA 0.535 62.992 62.300 0.261 0.000 1.115 356 V CB 1.174 33.077 31.823 0.133 0.000 0.934 356 V HN 0.934 nan 8.190 nan 0.000 0.485 357 S N 4.307 120.100 115.700 0.155 0.000 2.528 357 S HA 0.364 4.845 4.470 0.018 0.000 0.277 357 S C 1.263 175.990 174.600 0.212 0.000 1.297 357 S CA -0.188 58.124 58.200 0.186 0.000 1.052 357 S CB 1.197 64.463 63.200 0.111 0.000 0.917 357 S HN 1.000 nan 8.310 nan 0.000 0.492 358 A N 3.446 126.334 122.820 0.114 0.000 2.216 358 A HA -0.012 4.319 4.320 0.018 0.000 0.214 358 A C 1.785 179.389 177.584 0.033 0.000 1.160 358 A CA 1.137 53.208 52.037 0.057 0.000 0.725 358 A CB -1.117 17.872 19.000 -0.019 0.000 0.784 358 A HN 1.266 nan 8.150 nan 0.000 0.472 359 C N -1.222 118.104 119.300 0.043 0.000 3.255 359 C HA 0.353 4.824 4.460 0.018 0.000 0.282 359 C C 0.826 175.815 174.990 -0.002 0.000 1.441 359 C CA -0.254 58.762 59.018 -0.003 0.000 1.785 359 C CB -1.756 25.973 27.740 -0.018 0.000 2.583 359 C HN 0.673 nan 8.230 nan 0.000 0.615 360 H N 0.859 119.908 119.070 -0.036 0.000 2.790 360 H HA 0.476 5.042 4.556 0.018 0.000 0.358 360 H C -0.646 174.679 175.328 -0.004 0.000 1.103 360 H CA 0.122 56.130 56.048 -0.067 0.000 1.426 360 H CB 0.798 30.472 29.762 -0.147 0.000 1.424 360 H HN 0.174 nan 8.280 nan 0.000 0.599 361 V N 5.867 125.727 119.914 -0.090 0.000 2.583 361 V HA 0.186 4.317 4.120 0.018 0.000 0.287 361 V C 0.675 176.667 176.094 -0.170 0.000 1.051 361 V CA 0.154 62.334 62.300 -0.200 0.000 1.010 361 V CB 0.542 32.257 31.823 -0.180 0.000 0.988 361 V HN 1.079 nan 8.190 nan 0.000 0.478 362 H N 2.308 121.173 119.070 -0.340 0.000 3.001 362 H HA 0.589 5.156 4.556 0.018 0.000 0.266 362 H C -1.636 173.513 175.328 -0.298 0.000 1.532 362 H CA -0.724 55.143 56.048 -0.302 0.000 1.187 362 H CB 1.512 31.157 29.762 -0.196 0.000 1.881 362 H HN 0.641 nan 8.280 nan 0.000 0.643 363 D N -1.266 119.073 120.400 -0.101 0.000 2.714 363 D HA 0.127 4.778 4.640 0.018 0.000 0.278 363 D C 0.755 177.046 176.300 -0.015 0.000 1.102 363 D CA -0.743 53.177 54.000 -0.133 0.000 1.108 363 D CB 1.345 42.122 40.800 -0.037 0.000 1.444 363 D HN 0.676 nan 8.370 nan 0.000 0.568 364 E N -1.216 118.832 120.200 -0.252 0.000 2.338 364 E HA -0.082 4.279 4.350 0.018 0.000 0.197 364 E C 0.579 176.901 176.600 -0.464 0.000 1.007 364 E CA 0.802 56.947 56.400 -0.425 0.000 0.849 364 E CB -0.116 29.167 29.700 -0.695 0.000 0.774 364 E HN 0.511 nan 8.360 nan 0.000 0.506 365 F N -0.160 119.831 119.950 0.069 0.000 2.656 365 F HA 0.313 4.851 4.527 0.018 0.000 0.291 365 F C 0.824 176.657 175.800 0.055 0.000 1.122 365 F CA -0.041 57.994 58.000 0.058 0.000 1.427 365 F CB 0.514 39.549 39.000 0.059 0.000 1.125 365 F HN -0.280 nan 8.300 nan 0.000 0.583 366 R N -0.524 120.098 120.500 0.203 0.000 2.707 366 R HA 0.569 4.920 4.340 0.018 0.000 0.272 366 R C -0.909 175.432 176.300 0.067 0.000 1.011 366 R CA -0.659 55.519 56.100 0.129 0.000 0.893 366 R CB 2.120 32.506 30.300 0.144 0.000 1.233 366 R HN -0.015 nan 8.270 nan 0.000 0.464 367 T N -1.966 112.596 114.554 0.013 0.000 2.883 367 T HA 0.737 5.098 4.350 0.018 0.000 0.296 367 T C -0.055 174.648 174.700 0.004 0.000 1.117 367 T CA -0.902 61.196 62.100 -0.002 0.000 1.006 367 T CB 1.874 70.654 68.868 -0.146 0.000 1.191 367 T HN 0.659 nan 8.240 nan 0.000 0.508 368 A N 0.764 123.502 122.820 -0.137 0.000 2.386 368 A HA 0.796 5.127 4.320 0.018 0.000 0.246 368 A C 0.510 178.008 177.584 -0.144 0.000 1.089 368 A CA -0.080 51.776 52.037 -0.302 0.000 0.790 368 A CB -0.524 17.981 19.000 -0.825 0.000 1.042 368 A HN 1.869 nan 8.150 nan 0.000 0.497 369 A N -0.635 122.222 122.820 0.062 0.000 2.606 369 A HA 0.650 4.981 4.320 0.018 0.000 0.293 369 A C -1.363 176.313 177.584 0.153 0.000 1.082 369 A CA -0.381 51.715 52.037 0.099 0.000 0.685 369 A CB 1.365 20.388 19.000 0.038 0.000 1.284 369 A HN 1.476 nan 8.150 nan 0.000 0.408 370 V N 1.707 121.671 119.914 0.085 0.000 2.524 370 V HA 0.542 4.673 4.120 0.018 0.000 0.297 370 V C -0.780 175.253 176.094 -0.101 0.000 1.035 370 V CA -0.397 61.896 62.300 -0.011 0.000 0.867 370 V CB 1.277 33.154 31.823 0.090 0.000 1.004 370 V HN 0.947 nan 8.190 nan 0.000 0.426 371 E N 2.900 122.944 120.200 -0.260 0.000 2.340 371 E HA 0.868 5.229 4.350 0.018 0.000 0.273 371 E C -0.214 175.957 176.600 -0.715 0.000 0.891 371 E CA -0.962 55.226 56.400 -0.353 0.000 0.757 371 E CB 3.205 32.845 29.700 -0.099 0.000 1.231 371 E HN 0.819 nan 8.360 nan 0.000 0.439 372 G N 1.407 109.590 108.800 -1.028 0.000 2.559 372 G HA2 0.558 4.529 3.960 0.018 0.000 0.291 372 G HA3 0.558 4.529 3.960 0.018 0.000 0.291 372 G C -3.011 171.509 174.900 -0.633 0.000 1.424 372 G CA -0.833 43.464 45.100 -1.339 0.000 0.786 372 G HN 0.390 nan 8.290 nan 0.000 0.485 373 P HA 0.775 nan 4.420 nan 0.000 0.285 373 P C -1.634 175.313 177.300 -0.588 0.000 1.285 373 P CA -0.679 62.223 63.100 -0.330 0.000 0.854 373 P CB 1.809 33.585 31.700 0.128 0.000 1.180 374 F N -1.089 118.892 119.950 0.050 0.000 2.529 374 F HA 0.258 4.796 4.527 0.019 0.000 0.320 374 F C 0.180 176.016 175.800 0.061 0.000 1.118 374 F CA -1.054 56.983 58.000 0.062 0.000 0.915 374 F CB 2.125 41.190 39.000 0.107 0.000 1.161 374 F HN -0.113 nan 8.300 nan 0.000 0.445 375 V N 2.977 123.012 119.914 0.202 0.000 2.313 375 V HA 0.244 4.376 4.120 0.018 0.000 0.252 375 V C -0.012 176.145 176.094 0.106 0.000 1.112 375 V CA -0.263 62.115 62.300 0.130 0.000 0.984 375 V CB -0.321 31.555 31.823 0.088 0.000 1.157 375 V HN 0.851 nan 8.190 nan 0.000 0.493 376 T N 3.690 118.303 114.554 0.097 0.000 2.912 376 T HA 0.837 5.198 4.350 0.018 0.000 0.288 376 T C -0.463 174.263 174.700 0.043 0.000 1.030 376 T CA -0.771 61.355 62.100 0.044 0.000 1.020 376 T CB 2.224 71.103 68.868 0.018 0.000 1.056 376 T HN 0.215 nan 8.240 nan 0.000 0.480 377 L N 0.182 121.419 121.223 0.023 0.000 2.256 377 L HA 0.507 4.858 4.340 0.018 0.000 0.261 377 L C -0.226 176.656 176.870 0.021 0.000 1.022 377 L CA -1.268 53.587 54.840 0.025 0.000 0.828 377 L CB 1.010 43.081 42.059 0.019 0.000 1.374 377 L HN 0.660 nan 8.230 nan 0.000 0.436 378 D N 1.076 121.489 120.400 0.023 0.000 2.781 378 D HA -0.210 4.441 4.640 0.018 0.000 0.221 378 D C 0.971 177.286 176.300 0.024 0.000 1.224 378 D CA 0.847 54.859 54.000 0.021 0.000 0.625 378 D CB -0.237 40.570 40.800 0.012 0.000 0.987 378 D HN 0.422 nan 8.370 nan 0.000 0.402 379 M N -0.992 118.629 119.600 0.034 0.000 2.558 379 M HA -0.039 4.453 4.480 0.018 0.000 0.255 379 M C 1.987 178.317 176.300 0.050 0.000 1.113 379 M CA 0.450 55.775 55.300 0.042 0.000 1.097 379 M CB 0.138 32.767 32.600 0.048 0.000 1.426 379 M HN 0.085 nan 8.290 nan 0.000 0.488 380 E N 1.354 121.580 120.200 0.044 0.000 2.204 380 E HA -0.215 4.146 4.350 0.018 0.000 0.195 380 E C 0.991 177.615 176.600 0.041 0.000 0.990 380 E CA 1.037 57.463 56.400 0.044 0.000 0.821 380 E CB 0.108 29.828 29.700 0.033 0.000 0.750 380 E HN 0.441 nan 8.360 nan 0.000 0.477 381 D N -0.178 120.242 120.400 0.033 0.000 2.312 381 D HA -0.084 4.567 4.640 0.018 0.000 0.211 381 D C 1.680 178.006 176.300 0.044 0.000 0.964 381 D CA 0.407 54.424 54.000 0.027 0.000 0.877 381 D CB -0.039 40.769 40.800 0.014 0.000 0.924 381 D HN 0.300 nan 8.370 nan 0.000 0.515 382 c N 0.740 119.375 118.600 0.058 0.000 2.446 382 c HA 0.111 4.692 4.570 0.018 0.000 0.279 382 c C 1.704 175.866 174.090 0.121 0.000 1.366 382 c CA -0.188 56.190 56.329 0.082 0.000 1.763 382 c CB -1.035 41.530 42.510 0.092 0.000 1.929 382 c HN 0.208 nan 8.230 nan 0.000 0.509 383 G N -1.112 107.757 108.800 0.116 0.000 2.491 383 G HA2 0.333 4.304 3.960 0.018 0.000 0.242 383 G HA3 0.333 4.304 3.960 0.018 0.000 0.242 383 G C -0.964 174.049 174.900 0.189 0.000 1.266 383 G CA 0.085 45.276 45.100 0.152 0.000 0.844 383 G HN 0.428 nan 8.290 nan 0.000 0.571 384 Y N 1.860 122.225 120.300 0.109 0.000 2.361 384 Y HA 0.452 5.014 4.550 0.019 0.000 0.332 384 Y C 0.239 176.199 175.900 0.100 0.000 1.101 384 Y CA -0.936 57.236 58.100 0.120 0.000 1.137 384 Y CB 1.269 39.838 38.460 0.181 0.000 1.207 384 Y HN 0.521 nan 8.280 nan 0.000 0.463 385 N N 0.000 118.341 118.700 -0.599 0.000 1.763 385 N HA 0.000 4.751 4.740 0.018 0.000 0.220 385 N CA 0.000 52.816 53.050 -0.390 0.000 0.885 385 N CB 0.000 38.343 38.487 -0.239 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667