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 3o80_1_A DATA FIRST_RESID 17 DATA SEQUENCE ADVPANLMEQ IHGLETLFTV SSEKMRSIVK HFISELDKGL SKKGGNIPMI DATA SEQUENCE PGWVVEYPTG KETGDFLALD LGGTNLRVVL VKLGGNHDFD TTQNKYRLPD DATA SEQUENCE HLRTGTSEQL WSFIAKCLKE FVDEWYPDGV SEPLPLGFTF SYPASQKKIN DATA SEQUENCE SGVLQRWTKG FDIEGVEGHD VVPMLQEQIE KLNIPINVVA LINDTTGTLV DATA SEQUENCE ASLYTDPQTK MGIIIGTGVN GAYYDVVSGI EKLEGLLPED IGPDSPMAIN DATA SEQUENCE CEYGSFDNEH LVLPRTKYDV IIDEESPRPG QQAFEKMTSG YYLGEIMRLV DATA SEQUENCE LLDLYDSGFI FKDQDISKLK EAYVMDTSYP SKIEDDPFEN LEDTDDLFKT DATA SEQUENCE NLNIETTVVE RKLIRKLAEL VGTRAARLTV CGVSAICDKR GYKTAHIAAD DATA SEQUENCE GSVFNRYPGY KEKAAQALKD IYNWDVEKME DHPIQLVAAE DGSGVGAAII DATA SEQUENCE ACLTQKRLAA GKSVGIKGE 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.583 177.584 -0.001 0.000 1.274 17 A CA 0.000 52.038 52.037 0.001 0.000 0.836 17 A CB 0.000 19.000 19.000 0.000 0.000 0.831 18 D N 1.732 122.131 120.400 -0.002 0.000 2.249 18 D HA 0.408 5.064 4.640 0.027 0.000 0.246 18 D C 0.401 176.695 176.300 -0.011 0.000 1.114 18 D CA 0.137 54.134 54.000 -0.005 0.000 0.854 18 D CB 1.934 42.733 40.800 -0.002 0.000 1.132 18 D HN 0.310 nan 8.370 nan 0.000 0.461 19 V N 5.470 125.372 119.914 -0.020 0.000 2.458 19 V HA 0.064 4.200 4.120 0.027 0.000 0.287 19 V C -1.787 174.288 176.094 -0.031 0.000 1.009 19 V CA -1.066 61.214 62.300 -0.033 0.000 1.091 19 V CB -0.012 31.777 31.823 -0.056 0.000 0.960 19 V HN 0.422 nan 8.190 nan 0.000 0.476 20 P HA 0.042 nan 4.420 nan 0.000 0.265 20 P C 0.842 178.126 177.300 -0.028 0.000 1.187 20 P CA 0.393 63.485 63.100 -0.014 0.000 0.766 20 P CB 0.673 32.373 31.700 -0.000 0.000 0.820 21 A N 4.248 127.058 122.820 -0.016 0.000 1.903 21 A HA -0.285 4.051 4.320 0.027 0.000 0.219 21 A C 1.955 179.520 177.584 -0.031 0.000 1.191 21 A CA 2.292 54.317 52.037 -0.019 0.000 0.638 21 A CB -1.385 17.617 19.000 0.003 0.000 0.823 21 A HN 0.751 nan 8.150 nan 0.000 0.451 22 N N 0.464 119.163 118.700 -0.002 0.000 2.223 22 N HA -0.129 4.627 4.740 0.027 0.000 0.185 22 N C 1.567 177.024 175.510 -0.088 0.000 1.016 22 N CA 1.817 54.875 53.050 0.014 0.000 0.863 22 N CB -0.691 37.874 38.487 0.130 0.000 0.983 22 N HN 0.523 nan 8.380 nan 0.000 0.429 23 L N -0.141 121.031 121.223 -0.085 0.000 2.179 23 L HA 0.099 4.455 4.340 0.027 0.000 0.208 23 L C 2.573 179.320 176.870 -0.205 0.000 1.096 23 L CA 0.639 55.388 54.840 -0.151 0.000 0.779 23 L CB -0.260 41.745 42.059 -0.090 0.000 0.922 23 L HN 0.126 nan 8.230 nan 0.000 0.443 24 M N -0.627 118.858 119.600 -0.192 0.000 2.086 24 M HA -0.243 4.253 4.480 0.027 0.000 0.261 24 M C 2.046 178.072 176.300 -0.457 0.000 1.067 24 M CA 1.641 56.752 55.300 -0.315 0.000 1.116 24 M CB -0.759 31.689 32.600 -0.253 0.000 1.348 24 M HN 0.251 nan 8.290 nan 0.000 0.407 25 E N 0.379 120.426 120.200 -0.254 0.000 2.097 25 E HA -0.233 4.133 4.350 0.027 0.000 0.196 25 E C 2.133 178.622 176.600 -0.184 0.000 1.000 25 E CA 1.229 57.543 56.400 -0.143 0.000 0.804 25 E CB 0.179 29.840 29.700 -0.066 0.000 0.740 25 E HN 0.418 nan 8.360 nan 0.000 0.454 26 Q N 0.042 119.667 119.800 -0.292 0.000 2.119 26 Q HA -0.117 4.239 4.340 0.027 0.000 0.201 26 Q C 2.302 178.191 176.000 -0.185 0.000 0.972 26 Q CA 0.951 56.565 55.803 -0.315 0.000 0.847 26 Q CB -0.177 28.245 28.738 -0.527 0.000 0.903 26 Q HN 0.459 nan 8.270 nan 0.000 0.433 27 I N 0.315 120.757 120.570 -0.214 0.000 2.252 27 I HA -0.268 3.918 4.170 0.027 0.000 0.245 27 I C 2.137 178.235 176.117 -0.033 0.000 1.102 27 I CA 0.964 62.178 61.300 -0.143 0.000 1.385 27 I CB -0.340 37.551 38.000 -0.182 0.000 1.064 27 I HN 0.211 nan 8.210 nan 0.000 0.414 28 H N 0.589 119.638 119.070 -0.035 0.000 2.387 28 H HA -0.104 4.468 4.556 0.027 0.000 0.299 28 H C 2.352 177.678 175.328 -0.003 0.000 1.099 28 H CA 1.384 57.423 56.048 -0.016 0.000 1.315 28 H CB -0.953 28.796 29.762 -0.022 0.000 1.380 28 H HN 0.366 nan 8.280 nan 0.000 0.513 29 G N 0.445 109.304 108.800 0.099 0.000 2.418 29 G HA2 -0.164 3.812 3.960 0.027 0.000 0.217 29 G HA3 -0.164 3.812 3.960 0.027 0.000 0.217 29 G C 1.935 176.892 174.900 0.095 0.000 1.158 29 G CA 0.596 45.732 45.100 0.061 0.000 0.771 29 G HN 0.305 nan 8.290 nan 0.000 0.545 30 L N 0.020 121.309 121.223 0.111 0.000 2.072 30 L HA -0.002 4.354 4.340 0.027 0.000 0.205 30 L C 2.877 179.918 176.870 0.284 0.000 1.079 30 L CA 1.097 56.077 54.840 0.232 0.000 0.752 30 L CB -0.467 41.678 42.059 0.143 0.000 0.906 30 L HN 0.266 nan 8.230 nan 0.000 0.436 31 E N -0.260 120.045 120.200 0.175 0.000 2.070 31 E HA -0.227 4.139 4.350 0.027 0.000 0.197 31 E C 2.069 178.747 176.600 0.130 0.000 1.004 31 E CA 1.965 58.459 56.400 0.156 0.000 0.805 31 E CB -0.251 29.524 29.700 0.124 0.000 0.744 31 E HN 0.446 nan 8.360 nan 0.000 0.451 32 T N 1.412 116.021 114.554 0.093 0.000 2.788 32 T HA -0.092 4.274 4.350 0.027 0.000 0.268 32 T C 1.923 176.635 174.700 0.020 0.000 1.044 32 T CA 0.741 62.868 62.100 0.045 0.000 1.139 32 T CB -0.122 68.761 68.868 0.025 0.000 0.867 32 T HN 0.088 nan 8.240 nan 0.000 0.454 33 L N -0.787 120.446 121.223 0.017 0.000 2.093 33 L HA 0.040 4.396 4.340 0.027 0.000 0.208 33 L C 1.771 178.469 176.870 -0.286 0.000 1.085 33 L CA 1.352 56.095 54.840 -0.162 0.000 0.755 33 L CB -0.283 41.636 42.059 -0.234 0.000 0.904 33 L HN 0.255 nan 8.230 nan 0.000 0.435 34 F N -1.155 118.823 119.950 0.046 0.000 2.704 34 F HA 0.065 4.608 4.527 0.027 0.000 0.304 34 F C 1.482 177.302 175.800 0.033 0.000 1.094 34 F CA -0.374 57.652 58.000 0.043 0.000 1.275 34 F CB 0.080 39.104 39.000 0.040 0.000 1.073 34 F HN -0.072 nan 8.300 nan 0.000 0.586 35 T N -0.445 114.212 114.554 0.172 0.000 2.910 35 T HA 0.571 4.938 4.350 0.027 0.000 0.293 35 T C -0.368 174.375 174.700 0.071 0.000 1.015 35 T CA -0.515 61.652 62.100 0.112 0.000 1.094 35 T CB 1.811 70.726 68.868 0.078 0.000 0.968 35 T HN -0.180 nan 8.240 nan 0.000 0.521 36 V N 3.495 123.445 119.914 0.060 0.000 2.376 36 V HA 0.456 4.592 4.120 0.027 0.000 0.287 36 V C 0.662 176.769 176.094 0.021 0.000 1.015 36 V CA -0.954 61.372 62.300 0.042 0.000 0.834 36 V CB 1.084 32.941 31.823 0.057 0.000 1.001 36 V HN 1.238 nan 8.190 nan 0.000 0.428 37 S N 3.571 119.275 115.700 0.007 0.000 2.600 37 S HA 0.193 4.679 4.470 0.027 0.000 0.265 37 S C 1.408 175.992 174.600 -0.028 0.000 1.325 37 S CA 0.218 58.412 58.200 -0.010 0.000 1.002 37 S CB 1.294 64.485 63.200 -0.014 0.000 0.921 37 S HN 0.632 nan 8.310 nan 0.000 0.554 38 S N 1.975 117.647 115.700 -0.046 0.000 2.368 38 S HA -0.199 4.287 4.470 0.027 0.000 0.226 38 S C 2.071 176.621 174.600 -0.084 0.000 1.044 38 S CA 1.735 59.886 58.200 -0.081 0.000 1.062 38 S CB -0.714 62.432 63.200 -0.089 0.000 0.931 38 S HN 0.919 nan 8.310 nan 0.000 0.440 39 E N 1.932 122.095 120.200 -0.062 0.000 2.077 39 E HA -0.187 4.179 4.350 0.027 0.000 0.193 39 E C 1.988 178.563 176.600 -0.042 0.000 0.989 39 E CA 1.142 57.508 56.400 -0.055 0.000 0.800 39 E CB -0.436 29.238 29.700 -0.043 0.000 0.746 39 E HN 0.579 nan 8.360 nan 0.000 0.452 40 K N 0.699 121.083 120.400 -0.028 0.000 2.057 40 K HA -0.061 4.275 4.320 0.027 0.000 0.207 40 K C 2.402 179.001 176.600 -0.002 0.000 1.049 40 K CA 1.245 57.526 56.287 -0.010 0.000 0.931 40 K CB -0.105 32.395 32.500 -0.000 0.000 0.714 40 K HN 0.036 nan 8.250 nan 0.000 0.440 41 M N 0.237 119.826 119.600 -0.018 0.000 2.108 41 M HA -0.182 4.314 4.480 0.027 0.000 0.261 41 M C 2.240 178.513 176.300 -0.044 0.000 1.066 41 M CA 1.673 56.961 55.300 -0.019 0.000 1.107 41 M CB -0.148 32.419 32.600 -0.055 0.000 1.356 41 M HN 0.142 nan 8.290 nan 0.000 0.406 42 R N -0.927 119.524 120.500 -0.082 0.000 2.092 42 R HA -0.104 4.252 4.340 0.027 0.000 0.231 42 R C 2.500 178.773 176.300 -0.045 0.000 1.119 42 R CA 1.629 57.666 56.100 -0.104 0.000 0.970 42 R CB -0.418 29.805 30.300 -0.128 0.000 0.864 42 R HN 0.338 nan 8.270 nan 0.000 0.440 43 S N 0.938 116.628 115.700 -0.016 0.000 2.368 43 S HA -0.084 4.402 4.470 0.027 0.000 0.224 43 S C 1.983 176.626 174.600 0.070 0.000 1.029 43 S CA 0.863 59.072 58.200 0.015 0.000 0.988 43 S CB -0.096 63.107 63.200 0.004 0.000 0.838 43 S HN 0.202 nan 8.310 nan 0.000 0.462 44 I N 1.184 121.807 120.570 0.088 0.000 2.208 44 I HA -0.138 4.048 4.170 0.027 0.000 0.245 44 I C 2.351 178.583 176.117 0.192 0.000 1.097 44 I CA 1.022 62.434 61.300 0.186 0.000 1.363 44 I CB -0.440 37.679 38.000 0.198 0.000 1.051 44 I HN 0.207 nan 8.210 nan 0.000 0.413 45 V N 0.703 120.659 119.914 0.070 0.000 2.343 45 V HA -0.307 3.829 4.120 0.027 0.000 0.247 45 V C 2.511 178.612 176.094 0.013 0.000 1.051 45 V CA 1.874 64.168 62.300 -0.011 0.000 1.036 45 V CB -0.573 31.186 31.823 -0.108 0.000 0.654 45 V HN 0.334 nan 8.190 nan 0.000 0.451 46 K N -0.558 119.863 120.400 0.035 0.000 2.032 46 K HA -0.240 4.097 4.320 0.027 0.000 0.209 46 K C 2.246 178.914 176.600 0.115 0.000 1.048 46 K CA 1.848 58.165 56.287 0.050 0.000 0.927 46 K CB -0.396 32.132 32.500 0.046 0.000 0.712 46 K HN 0.570 nan 8.250 nan 0.000 0.441 47 H N -0.999 118.121 119.070 0.083 0.000 2.421 47 H HA -0.085 4.488 4.556 0.027 0.000 0.298 47 H C 1.634 177.073 175.328 0.185 0.000 1.087 47 H CA 1.843 57.972 56.048 0.136 0.000 1.330 47 H CB -0.200 29.666 29.762 0.173 0.000 1.388 47 H HN 0.265 nan 8.280 nan 0.000 0.526 48 F N -0.264 119.589 119.950 -0.162 0.000 2.146 48 F HA -0.116 4.428 4.527 0.027 0.000 0.298 48 F C 2.200 177.764 175.800 -0.392 0.000 1.096 48 F CA 0.805 58.427 58.000 -0.631 0.000 1.275 48 F CB -0.029 38.420 39.000 -0.918 0.000 1.008 48 F HN 0.115 nan 8.300 nan 0.000 0.480 49 I N 0.017 120.581 120.570 -0.010 0.000 2.151 49 I HA -0.391 3.795 4.170 0.027 0.000 0.243 49 I C 2.523 178.617 176.117 -0.038 0.000 1.080 49 I CA 1.856 63.123 61.300 -0.056 0.000 1.339 49 I CB -0.686 37.275 38.000 -0.066 0.000 1.039 49 I HN 0.213 nan 8.210 nan 0.000 0.409 50 S N -0.300 115.372 115.700 -0.047 0.000 2.461 50 S HA -0.059 4.427 4.470 0.027 0.000 0.228 50 S C 1.769 176.325 174.600 -0.074 0.000 1.005 50 S CA 0.463 58.633 58.200 -0.049 0.000 0.942 50 S CB -0.158 63.026 63.200 -0.026 0.000 0.776 50 S HN 0.356 nan 8.310 nan 0.000 0.514 51 E N 2.007 122.135 120.200 -0.121 0.000 2.072 51 E HA 0.074 4.440 4.350 0.027 0.000 0.190 51 E C 2.109 178.720 176.600 0.019 0.000 0.982 51 E CA 0.771 57.128 56.400 -0.072 0.000 0.803 51 E CB -0.580 29.085 29.700 -0.060 0.000 0.755 51 E HN 0.547 nan 8.360 nan 0.000 0.453 52 L N 1.256 122.512 121.223 0.055 0.000 2.012 52 L HA -0.232 4.124 4.340 0.027 0.000 0.210 52 L C 2.167 179.067 176.870 0.050 0.000 1.073 52 L CA 1.373 56.260 54.840 0.077 0.000 0.748 52 L CB -0.563 41.523 42.059 0.044 0.000 0.891 52 L HN 0.004 nan 8.230 nan 0.000 0.431 53 D N 0.348 120.760 120.400 0.020 0.000 2.116 53 D HA -0.185 4.471 4.640 0.027 0.000 0.193 53 D C 2.246 178.555 176.300 0.015 0.000 0.998 53 D CA 1.325 55.335 54.000 0.016 0.000 0.836 53 D CB -0.079 40.722 40.800 0.001 0.000 0.951 53 D HN 0.290 nan 8.370 nan 0.000 0.449 54 K N -0.107 120.298 120.400 0.007 0.000 2.097 54 K HA -0.034 4.303 4.320 0.027 0.000 0.205 54 K C 2.140 178.748 176.600 0.014 0.000 1.050 54 K CA 1.059 57.350 56.287 0.006 0.000 0.938 54 K CB -0.221 32.276 32.500 -0.005 0.000 0.718 54 K HN 0.111 nan 8.250 nan 0.000 0.442 55 G N 1.189 110.005 108.800 0.026 0.000 2.422 55 G HA2 -0.185 3.791 3.960 0.027 0.000 0.218 55 G HA3 -0.185 3.791 3.960 0.027 0.000 0.218 55 G C 1.408 176.321 174.900 0.020 0.000 1.140 55 G CA 0.368 45.486 45.100 0.030 0.000 0.775 55 G HN 0.105 nan 8.290 nan 0.000 0.545 56 L N 1.283 122.520 121.223 0.023 0.000 2.313 56 L HA 0.032 4.388 4.340 0.027 0.000 0.214 56 L C 2.992 179.864 176.870 0.002 0.000 1.119 56 L CA 1.169 56.014 54.840 0.009 0.000 0.809 56 L CB 0.010 42.081 42.059 0.020 0.000 0.933 56 L HN 0.415 nan 8.230 nan 0.000 0.449 57 S N -1.513 114.191 115.700 0.008 0.000 2.486 57 S HA 0.093 4.579 4.470 0.027 0.000 0.220 57 S C 0.693 175.297 174.600 0.007 0.000 1.011 57 S CA -0.117 58.087 58.200 0.007 0.000 0.921 57 S CB 0.308 63.513 63.200 0.008 0.000 0.785 57 S HN 0.196 nan 8.310 nan 0.000 0.517 58 K N 0.921 121.325 120.400 0.007 0.000 2.498 58 K HA 0.421 4.757 4.320 0.027 0.000 0.254 58 K C -1.441 175.164 176.600 0.008 0.000 0.933 58 K CA -0.625 55.667 56.287 0.008 0.000 0.806 58 K CB 1.971 34.475 32.500 0.007 0.000 1.301 58 K HN 0.051 nan 8.250 nan 0.000 0.432 59 K N 0.582 120.987 120.400 0.009 0.000 2.451 59 K HA 0.160 4.496 4.320 0.027 0.000 0.280 59 K C 0.663 177.269 176.600 0.009 0.000 1.020 59 K CA 0.786 57.079 56.287 0.010 0.000 1.008 59 K CB 0.424 32.932 32.500 0.013 0.000 0.917 59 K HN 0.851 nan 8.250 nan 0.000 0.478 60 G N 2.049 110.855 108.800 0.010 0.000 2.198 60 G HA2 -0.240 3.736 3.960 0.027 0.000 0.257 60 G HA3 -0.240 3.736 3.960 0.027 0.000 0.257 60 G C 0.464 175.368 174.900 0.007 0.000 1.042 60 G CA -0.171 44.935 45.100 0.009 0.000 0.791 60 G HN 0.888 nan 8.290 nan 0.000 0.502 61 G N -0.787 108.019 108.800 0.010 0.000 2.667 61 G HA2 0.375 4.351 3.960 0.027 0.000 0.250 61 G HA3 0.375 4.351 3.960 0.027 0.000 0.250 61 G C 0.989 175.895 174.900 0.011 0.000 1.212 61 G CA 0.164 45.268 45.100 0.007 0.000 0.874 61 G HN 0.217 nan 8.290 nan 0.000 0.561 62 N N -0.717 117.985 118.700 0.003 0.000 2.348 62 N HA -0.086 4.670 4.740 0.027 0.000 0.185 62 N C 0.742 176.279 175.510 0.046 0.000 1.019 62 N CA 0.786 53.840 53.050 0.007 0.000 0.880 62 N CB 0.055 38.526 38.487 -0.027 0.000 0.965 62 N HN 0.401 nan 8.380 nan 0.000 0.437 63 I N 1.737 122.344 120.570 0.063 0.000 2.306 63 I HA 0.141 4.327 4.170 0.027 0.000 0.288 63 I C -1.510 174.652 176.117 0.076 0.000 1.036 63 I CA -1.921 59.443 61.300 0.105 0.000 1.221 63 I CB 1.855 39.947 38.000 0.153 0.000 1.385 63 I HN -0.257 nan 8.210 nan 0.000 0.472 64 P HA -0.172 nan 4.420 nan 0.000 0.216 64 P C 0.542 177.853 177.300 0.019 0.000 1.154 64 P CA 1.239 64.359 63.100 0.033 0.000 0.865 64 P CB 0.028 31.743 31.700 0.024 0.000 0.789 65 M N -2.632 116.986 119.600 0.030 0.000 2.516 65 M HA -0.180 4.316 4.480 0.027 0.000 0.183 65 M C -0.553 175.707 176.300 -0.068 0.000 0.928 65 M CA 0.572 55.877 55.300 0.008 0.000 0.573 65 M CB -2.756 29.867 32.600 0.037 0.000 1.126 65 M HN 0.039 nan 8.290 nan 0.000 0.859 66 I N 2.756 123.270 120.570 -0.093 0.000 2.436 66 I HA 0.142 4.328 4.170 0.027 0.000 0.289 66 I C -1.464 174.491 176.117 -0.270 0.000 1.083 66 I CA -1.632 59.585 61.300 -0.138 0.000 1.372 66 I CB 0.581 38.525 38.000 -0.093 0.000 1.408 66 I HN 0.128 nan 8.210 nan 0.000 0.516 67 P HA -0.008 nan 4.420 nan 0.000 0.264 67 P C 0.819 177.650 177.300 -0.782 0.000 1.193 67 P CA 0.209 62.871 63.100 -0.730 0.000 0.763 67 P CB 0.713 31.676 31.700 -1.229 0.000 0.810 68 G N 1.550 109.994 108.800 -0.592 0.000 3.042 68 G HA2 -0.036 3.940 3.960 0.027 0.000 0.212 68 G HA3 -0.036 3.940 3.960 0.027 0.000 0.212 68 G C -0.164 174.622 174.900 -0.190 0.000 1.166 68 G CA -0.337 44.550 45.100 -0.354 0.000 0.767 68 G HN 0.627 nan 8.290 nan 0.000 0.546 69 W N -1.447 119.789 121.300 -0.107 0.000 4.034 69 W HA -0.195 4.480 4.660 0.025 0.000 0.345 69 W C -0.406 176.066 176.519 -0.078 0.000 1.308 69 W CA -0.496 56.801 57.345 -0.079 0.000 0.740 69 W CB -2.142 27.280 29.460 -0.063 0.000 2.404 69 W HN 0.045 nan 8.180 nan 0.000 1.353 70 V N 1.497 121.413 119.914 0.004 0.000 2.384 70 V HA 0.414 4.550 4.120 0.027 0.000 0.287 70 V C 0.646 176.754 176.094 0.022 0.000 1.020 70 V CA -0.132 62.172 62.300 0.007 0.000 0.850 70 V CB 1.476 33.258 31.823 -0.067 0.000 0.987 70 V HN 0.050 nan 8.190 nan 0.000 0.436 71 V N 1.012 120.960 119.914 0.056 0.000 3.070 71 V HA 0.581 4.717 4.120 0.027 0.000 0.345 71 V C 0.109 176.190 176.094 -0.022 0.000 1.403 71 V CA 0.065 62.385 62.300 0.033 0.000 1.155 71 V CB -0.312 31.548 31.823 0.061 0.000 1.140 71 V HN 0.835 nan 8.190 nan 0.000 0.505 72 E N -0.325 119.851 120.200 -0.039 0.000 2.390 72 E HA 0.494 4.861 4.350 0.027 0.000 0.277 72 E C -1.835 174.611 176.600 -0.257 0.000 0.939 72 E CA -0.825 55.496 56.400 -0.131 0.000 0.769 72 E CB 2.338 32.030 29.700 -0.014 0.000 1.251 72 E HN 0.332 nan 8.360 nan 0.000 0.450 73 Y N 1.530 121.720 120.300 -0.184 0.000 2.319 73 Y HA 0.213 4.778 4.550 0.025 0.000 0.328 73 Y C -1.753 174.123 175.900 -0.040 0.000 1.133 73 Y CA -1.872 56.085 58.100 -0.238 0.000 1.265 73 Y CB 0.147 38.415 38.460 -0.320 0.000 1.218 73 Y HN 0.222 nan 8.280 nan 0.000 0.508 74 P HA 0.011 nan 4.420 nan 0.000 0.271 74 P C 0.513 177.906 177.300 0.156 0.000 1.218 74 P CA -0.096 63.114 63.100 0.183 0.000 0.780 74 P CB 1.145 33.006 31.700 0.269 0.000 0.901 75 T N -2.082 112.537 114.554 0.109 0.000 3.057 75 T HA 0.233 4.599 4.350 0.027 0.000 0.254 75 T C 1.394 176.072 174.700 -0.036 0.000 1.094 75 T CA 0.827 62.956 62.100 0.049 0.000 1.088 75 T CB -0.711 68.167 68.868 0.017 0.000 0.934 75 T HN 0.642 nan 8.240 nan 0.000 0.497 76 G N 1.842 110.552 108.800 -0.150 0.000 2.225 76 G HA2 -0.260 3.716 3.960 0.027 0.000 0.254 76 G HA3 -0.260 3.716 3.960 0.027 0.000 0.254 76 G C 0.962 175.504 174.900 -0.596 0.000 0.988 76 G CA 0.333 44.976 45.100 -0.762 0.000 0.625 76 G HN 0.508 nan 8.290 nan 0.000 0.527 77 K N 0.794 121.057 120.400 -0.229 0.000 2.393 77 K HA 0.216 4.553 4.320 0.027 0.000 0.193 77 K C 0.651 177.289 176.600 0.064 0.000 1.026 77 K CA 0.222 56.457 56.287 -0.086 0.000 1.064 77 K CB 0.280 32.745 32.500 -0.059 0.000 0.833 77 K HN 0.548 nan 8.250 nan 0.000 0.521 78 E N 1.868 122.167 120.200 0.165 0.000 2.452 78 E HA 0.000 4.366 4.350 0.027 0.000 0.261 78 E C 0.338 177.070 176.600 0.220 0.000 0.987 78 E CA 0.376 56.882 56.400 0.177 0.000 0.926 78 E CB 0.410 30.184 29.700 0.125 0.000 0.934 78 E HN 0.224 nan 8.360 nan 0.000 0.452 79 T N -0.589 114.091 114.554 0.210 0.000 2.907 79 T HA 0.865 5.231 4.350 0.027 0.000 0.290 79 T C 0.349 175.254 174.700 0.341 0.000 1.066 79 T CA -0.451 61.789 62.100 0.234 0.000 1.012 79 T CB 1.974 70.936 68.868 0.157 0.000 1.184 79 T HN 0.813 nan 8.240 nan 0.000 0.522 80 G N 0.608 109.568 108.800 0.266 0.000 2.408 80 G HA2 0.255 4.231 3.960 0.027 0.000 0.682 80 G HA3 0.255 4.231 3.960 0.027 0.000 0.682 80 G C -2.100 172.764 174.900 -0.059 0.000 1.303 80 G CA -0.859 44.295 45.100 0.090 0.000 0.966 80 G HN 0.888 nan 8.290 nan 0.000 0.560 81 D N -0.018 120.110 120.400 -0.454 0.000 2.193 81 D HA 0.736 5.392 4.640 0.027 0.000 0.244 81 D C -0.431 175.400 176.300 -0.782 0.000 1.064 81 D CA 0.338 54.145 54.000 -0.322 0.000 0.845 81 D CB 1.049 41.811 40.800 -0.064 0.000 1.148 81 D HN 0.343 nan 8.370 nan 0.000 0.464 82 F N 0.652 120.624 119.950 0.037 0.000 2.578 82 F HA 0.452 4.998 4.527 0.031 0.000 0.311 82 F C -0.255 175.551 175.800 0.010 0.000 1.094 82 F CA -0.984 57.017 58.000 0.002 0.000 0.923 82 F CB 1.308 40.282 39.000 -0.043 0.000 1.230 82 F HN -0.035 nan 8.300 nan 0.000 0.450 83 L N 2.305 123.615 121.223 0.145 0.000 2.334 83 L HA 0.950 5.306 4.340 0.027 0.000 0.270 83 L C -0.322 176.572 176.870 0.040 0.000 1.018 83 L CA -1.016 53.865 54.840 0.068 0.000 0.811 83 L CB 1.801 43.881 42.059 0.036 0.000 1.271 83 L HN 0.769 nan 8.230 nan 0.000 0.443 84 A N 2.068 124.878 122.820 -0.016 0.000 2.475 84 A HA 0.796 5.132 4.320 0.027 0.000 0.301 84 A C -1.643 175.926 177.584 -0.024 0.000 1.059 84 A CA -0.445 51.595 52.037 0.006 0.000 0.710 84 A CB 1.893 20.902 19.000 0.015 0.000 1.288 84 A HN 0.520 nan 8.150 nan 0.000 0.408 85 L N 1.383 122.635 121.223 0.048 0.000 2.349 85 L HA 0.716 5.072 4.340 0.027 0.000 0.278 85 L C -1.288 175.738 176.870 0.259 0.000 0.996 85 L CA -0.110 54.758 54.840 0.047 0.000 0.825 85 L CB 1.778 43.749 42.059 -0.147 0.000 1.243 85 L HN 0.657 nan 8.230 nan 0.000 0.412 86 D N 4.504 125.037 120.400 0.222 0.000 2.464 86 D HA 0.278 4.934 4.640 0.027 0.000 0.243 86 D C -1.333 175.157 176.300 0.317 0.000 1.104 86 D CA -0.281 53.877 54.000 0.264 0.000 0.883 86 D CB 0.970 41.862 40.800 0.154 0.000 1.050 86 D HN 0.473 nan 8.370 nan 0.000 0.524 87 L N 3.953 125.463 121.223 0.477 0.000 2.260 87 L HA 0.762 5.118 4.340 0.027 0.000 0.289 87 L C 0.258 177.392 176.870 0.439 0.000 1.057 87 L CA 0.095 55.234 54.840 0.498 0.000 0.811 87 L CB 0.973 43.457 42.059 0.708 0.000 1.184 87 L HN 0.370 nan 8.230 nan 0.000 0.429 88 G N 2.604 111.627 108.800 0.371 0.000 2.887 88 G HA2 0.467 4.443 3.960 0.027 0.000 0.277 88 G HA3 0.467 4.443 3.960 0.027 0.000 0.277 88 G C 0.575 175.697 174.900 0.370 0.000 1.346 88 G CA -0.302 44.977 45.100 0.297 0.000 1.058 88 G HN 0.811 nan 8.290 nan 0.000 0.535 89 G N -1.160 107.781 108.800 0.236 0.000 2.421 89 G HA2 0.006 3.982 3.960 0.027 0.000 0.216 89 G HA3 0.006 3.982 3.960 0.027 0.000 0.216 89 G C 1.398 176.332 174.900 0.057 0.000 1.171 89 G CA 2.371 47.576 45.100 0.174 0.000 0.775 89 G HN 1.130 nan 8.290 nan 0.000 0.543 90 T N -3.705 110.888 114.554 0.066 0.000 3.016 90 T HA 0.275 4.642 4.350 0.027 0.000 0.271 90 T C 0.419 175.168 174.700 0.083 0.000 0.968 90 T CA -0.490 61.625 62.100 0.026 0.000 0.891 90 T CB 0.488 69.359 68.868 0.006 0.000 1.149 90 T HN 0.080 nan 8.240 nan 0.000 0.524 91 N N 1.055 119.837 118.700 0.137 0.000 2.292 91 N HA 0.630 5.386 4.740 0.027 0.000 0.303 91 N C -1.959 173.691 175.510 0.234 0.000 1.140 91 N CA -0.624 52.530 53.050 0.173 0.000 0.788 91 N CB 2.637 41.206 38.487 0.137 0.000 1.361 91 N HN 0.079 nan 8.380 nan 0.000 0.489 92 L N 1.110 122.498 121.223 0.276 0.000 2.333 92 L HA 0.473 4.829 4.340 0.027 0.000 0.280 92 L C -0.177 176.852 176.870 0.266 0.000 1.004 92 L CA -0.501 54.511 54.840 0.286 0.000 0.820 92 L CB 1.017 43.266 42.059 0.316 0.000 1.247 92 L HN 0.524 nan 8.230 nan 0.000 0.416 93 R N 3.981 124.596 120.500 0.192 0.000 2.445 93 R HA 0.779 5.135 4.340 0.027 0.000 0.308 93 R C -1.779 174.556 176.300 0.059 0.000 0.961 93 R CA -0.594 55.582 56.100 0.127 0.000 0.862 93 R CB 1.488 31.844 30.300 0.094 0.000 1.144 93 R HN 0.518 nan 8.270 nan 0.000 0.447 94 V N 5.215 125.113 119.914 -0.027 0.000 2.448 94 V HA 0.426 4.562 4.120 0.027 0.000 0.295 94 V C -0.536 175.270 176.094 -0.481 0.000 1.025 94 V CA -0.780 61.329 62.300 -0.319 0.000 0.859 94 V CB 1.695 33.185 31.823 -0.555 0.000 0.988 94 V HN 0.517 nan 8.190 nan 0.000 0.431 95 V N 5.811 125.514 119.914 -0.353 0.000 2.495 95 V HA 0.511 4.647 4.120 0.027 0.000 0.298 95 V C -0.497 175.520 176.094 -0.129 0.000 1.031 95 V CA -0.662 61.527 62.300 -0.186 0.000 0.871 95 V CB 1.883 33.662 31.823 -0.072 0.000 0.988 95 V HN 0.692 nan 8.190 nan 0.000 0.432 96 L N 6.215 127.466 121.223 0.047 0.000 2.295 96 L HA 0.735 5.091 4.340 0.027 0.000 0.285 96 L C -0.538 176.366 176.870 0.058 0.000 1.035 96 L CA 0.086 55.009 54.840 0.139 0.000 0.806 96 L CB 1.723 43.930 42.059 0.248 0.000 1.214 96 L HN 0.442 nan 8.230 nan 0.000 0.426 97 V N 5.329 125.288 119.914 0.076 0.000 2.448 97 V HA 0.496 4.632 4.120 0.027 0.000 0.295 97 V C -0.357 175.817 176.094 0.134 0.000 1.025 97 V CA -0.860 61.479 62.300 0.066 0.000 0.859 97 V CB 1.554 33.350 31.823 -0.046 0.000 0.988 97 V HN 0.605 nan 8.190 nan 0.000 0.431 98 K N 6.045 126.536 120.400 0.152 0.000 2.292 98 K HA 0.491 4.827 4.320 0.027 0.000 0.270 98 K C -0.765 175.969 176.600 0.223 0.000 1.062 98 K CA -0.277 56.110 56.287 0.166 0.000 0.916 98 K CB 1.582 34.155 32.500 0.123 0.000 1.166 98 K HN 0.529 nan 8.250 nan 0.000 0.458 99 L N 1.665 123.028 121.223 0.233 0.000 2.313 99 L HA 0.168 4.524 4.340 0.027 0.000 0.282 99 L C 1.517 178.540 176.870 0.255 0.000 1.092 99 L CA -0.156 54.825 54.840 0.236 0.000 0.831 99 L CB 0.836 42.979 42.059 0.139 0.000 1.159 99 L HN 0.789 nan 8.230 nan 0.000 0.442 100 G N 1.243 110.211 108.800 0.281 0.000 2.985 100 G HA2 0.233 4.209 3.960 0.027 0.000 0.209 100 G HA3 0.233 4.209 3.960 0.027 0.000 0.209 100 G C 1.139 176.134 174.900 0.159 0.000 1.165 100 G CA 0.442 45.657 45.100 0.190 0.000 0.776 100 G HN 0.966 nan 8.290 nan 0.000 0.541 101 G N 0.005 108.932 108.800 0.212 0.000 2.162 101 G HA2 -0.302 3.675 3.960 0.027 0.000 0.260 101 G HA3 -0.302 3.675 3.960 0.027 0.000 0.260 101 G C 0.401 175.270 174.900 -0.052 0.000 0.976 101 G CA 0.444 45.598 45.100 0.090 0.000 0.655 101 G HN 0.628 nan 8.290 nan 0.000 0.533 102 N N 0.005 118.673 118.700 -0.053 0.000 2.644 102 N HA 0.242 4.998 4.740 0.027 0.000 0.313 102 N C 0.718 176.126 175.510 -0.170 0.000 1.863 102 N CA -0.270 52.696 53.050 -0.141 0.000 0.918 102 N CB -0.088 38.384 38.487 -0.025 0.000 1.320 102 N HN 0.324 nan 8.380 nan 0.000 0.490 103 H N -0.384 118.513 119.070 -0.288 0.000 2.861 103 H HA -0.166 4.409 4.556 0.032 0.000 0.289 103 H C -0.895 174.389 175.328 -0.072 0.000 1.176 103 H CA 1.526 57.293 56.048 -0.468 0.000 1.146 103 H CB -1.636 27.973 29.762 -0.255 0.000 1.330 103 H HN 0.673 nan 8.280 nan 0.000 0.379 104 D N -0.173 120.363 120.400 0.227 0.000 2.490 104 D HA 0.638 5.294 4.640 0.027 0.000 0.232 104 D C 0.149 176.718 176.300 0.448 0.000 1.053 104 D CA -0.935 53.203 54.000 0.231 0.000 0.914 104 D CB 1.701 42.551 40.800 0.084 0.000 1.431 104 D HN 0.077 nan 8.370 nan 0.000 0.483 105 F N -2.061 118.018 119.950 0.215 0.000 2.688 105 F HA 0.566 5.106 4.527 0.021 0.000 0.308 105 F C -1.862 173.990 175.800 0.087 0.000 1.117 105 F CA -0.986 57.100 58.000 0.145 0.000 0.976 105 F CB 1.366 40.426 39.000 0.100 0.000 1.291 105 F HN 0.048 nan 8.300 nan 0.000 0.439 106 D N 0.865 121.429 120.400 0.273 0.000 2.340 106 D HA 0.640 5.296 4.640 0.027 0.000 0.243 106 D C -1.002 175.464 176.300 0.276 0.000 0.988 106 D CA -0.156 53.952 54.000 0.180 0.000 0.959 106 D CB 2.287 43.136 40.800 0.080 0.000 1.226 106 D HN 0.728 nan 8.370 nan 0.000 0.509 107 T N -0.468 114.191 114.554 0.175 0.000 2.923 107 T HA 0.526 4.892 4.350 0.027 0.000 0.311 107 T C -1.166 173.524 174.700 -0.016 0.000 1.183 107 T CA -0.333 61.839 62.100 0.120 0.000 1.020 107 T CB 1.792 70.799 68.868 0.231 0.000 1.165 107 T HN 0.285 nan 8.240 nan 0.000 0.482 108 T N 1.930 116.415 114.554 -0.114 0.000 2.864 108 T HA 0.772 5.138 4.350 0.027 0.000 0.299 108 T C -2.008 172.664 174.700 -0.047 0.000 1.166 108 T CA -0.527 61.460 62.100 -0.187 0.000 1.007 108 T CB 1.723 70.238 68.868 -0.588 0.000 1.219 108 T HN 0.844 nan 8.240 nan 0.000 0.506 109 Q N 1.660 121.496 119.800 0.060 0.000 2.435 109 Q HA 0.643 4.999 4.340 0.027 0.000 0.282 109 Q C -1.907 174.255 176.000 0.270 0.000 1.020 109 Q CA -1.065 54.835 55.803 0.161 0.000 0.820 109 Q CB 1.545 30.318 28.738 0.058 0.000 1.436 109 Q HN 0.487 nan 8.270 nan 0.000 0.395 110 N N 0.100 118.966 118.700 0.277 0.000 2.240 110 N HA 0.479 5.235 4.740 0.027 0.000 0.302 110 N C -1.750 173.732 175.510 -0.046 0.000 1.106 110 N CA -0.763 52.369 53.050 0.137 0.000 0.778 110 N CB 2.172 40.826 38.487 0.277 0.000 1.431 110 N HN 0.402 nan 8.380 nan 0.000 0.479 111 K N 1.448 121.740 120.400 -0.179 0.000 2.259 111 K HA 0.443 4.779 4.320 0.027 0.000 0.252 111 K C -1.312 175.088 176.600 -0.334 0.000 0.936 111 K CA -0.597 55.619 56.287 -0.118 0.000 0.810 111 K CB 1.594 34.090 32.500 -0.007 0.000 1.143 111 K HN 0.478 nan 8.250 nan 0.000 0.427 112 Y N 0.916 121.298 120.300 0.137 0.000 2.331 112 Y HA 0.313 4.879 4.550 0.025 0.000 0.334 112 Y C 0.428 176.445 175.900 0.194 0.000 0.960 112 Y CA -1.028 57.176 58.100 0.174 0.000 1.130 112 Y CB 1.353 39.921 38.460 0.180 0.000 1.164 112 Y HN 0.345 nan 8.280 nan 0.000 0.458 113 R N 2.360 123.019 120.500 0.265 0.000 2.583 113 R HA 0.044 4.400 4.340 0.027 0.000 0.274 113 R C -0.901 175.527 176.300 0.214 0.000 0.998 113 R CA -0.131 56.078 56.100 0.182 0.000 1.081 113 R CB 0.321 30.693 30.300 0.120 0.000 0.940 113 R HN 0.682 nan 8.270 nan 0.000 0.413 114 L N 7.481 128.757 121.223 0.089 0.000 2.276 114 L HA 0.341 4.697 4.340 0.027 0.000 0.286 114 L C -2.130 174.585 176.870 -0.258 0.000 1.061 114 L CA -1.739 53.042 54.840 -0.098 0.000 0.807 114 L CB 1.457 43.490 42.059 -0.042 0.000 1.177 114 L HN 0.530 nan 8.230 nan 0.000 0.429 115 P HA 0.121 nan 4.420 nan 0.000 0.271 115 P C -0.271 176.886 177.300 -0.238 0.000 1.218 115 P CA -0.248 62.674 63.100 -0.297 0.000 0.780 115 P CB 0.607 32.090 31.700 -0.361 0.000 0.901 116 D N 0.885 121.234 120.400 -0.085 0.000 2.154 116 D HA -0.252 4.404 4.640 0.027 0.000 0.190 116 D C 1.412 177.652 176.300 -0.101 0.000 1.003 116 D CA 2.114 56.067 54.000 -0.078 0.000 0.849 116 D CB -1.181 39.609 40.800 -0.016 0.000 0.942 116 D HN 0.704 nan 8.370 nan 0.000 0.446 117 H N -0.854 118.120 119.070 -0.159 0.000 2.556 117 H HA 0.207 4.779 4.556 0.027 0.000 0.268 117 H C 1.319 176.560 175.328 -0.144 0.000 0.996 117 H CA 0.593 56.562 56.048 -0.132 0.000 1.157 117 H CB -0.046 29.656 29.762 -0.099 0.000 1.355 117 H HN 0.308 nan 8.280 nan 0.000 0.597 118 L N -2.788 118.117 121.223 -0.530 0.000 3.039 118 L HA 0.457 4.813 4.340 0.027 0.000 0.269 118 L C 1.669 178.331 176.870 -0.347 0.000 1.169 118 L CA -0.297 54.271 54.840 -0.454 0.000 0.986 118 L CB 0.103 41.815 42.059 -0.579 0.000 1.377 118 L HN -0.135 nan 8.230 nan 0.000 0.575 119 R N 0.796 121.076 120.500 -0.366 0.000 2.120 119 R HA -0.086 4.270 4.340 0.027 0.000 0.234 119 R C 2.135 178.231 176.300 -0.339 0.000 1.123 119 R CA 1.841 57.691 56.100 -0.416 0.000 0.975 119 R CB -0.844 29.121 30.300 -0.559 0.000 0.866 119 R HN 0.659 nan 8.270 nan 0.000 0.446 120 T N -1.958 112.441 114.554 -0.257 0.000 3.088 120 T HA 0.125 4.491 4.350 0.027 0.000 0.259 120 T C 0.854 175.470 174.700 -0.140 0.000 1.122 120 T CA 0.529 62.522 62.100 -0.179 0.000 1.095 120 T CB 0.216 69.013 68.868 -0.119 0.000 0.930 120 T HN 0.411 nan 8.240 nan 0.000 0.508 121 G N 0.710 109.415 108.800 -0.159 0.000 2.897 121 G HA2 -0.059 3.917 3.960 0.027 0.000 0.436 121 G HA3 -0.059 3.917 3.960 0.027 0.000 0.436 121 G C -0.388 174.474 174.900 -0.062 0.000 1.079 121 G CA -0.335 44.681 45.100 -0.141 0.000 1.090 121 G HN 0.543 nan 8.290 nan 0.000 0.480 122 T N 1.902 116.421 114.554 -0.058 0.000 2.829 122 T HA 0.575 4.941 4.350 0.027 0.000 0.282 122 T C 1.883 176.584 174.700 0.001 0.000 0.990 122 T CA 0.470 62.570 62.100 -0.001 0.000 1.028 122 T CB 1.475 70.351 68.868 0.014 0.000 0.951 122 T HN 1.516 nan 8.240 nan 0.000 0.460 123 S N 2.869 118.620 115.700 0.085 0.000 2.370 123 S HA -0.206 4.280 4.470 0.027 0.000 0.226 123 S C 1.816 176.486 174.600 0.118 0.000 1.033 123 S CA 1.834 60.117 58.200 0.139 0.000 1.011 123 S CB -0.352 63.031 63.200 0.305 0.000 0.852 123 S HN 0.826 nan 8.310 nan 0.000 0.457 124 E N 0.809 121.100 120.200 0.151 0.000 2.274 124 E HA -0.057 4.309 4.350 0.027 0.000 0.194 124 E C 2.013 178.676 176.600 0.104 0.000 0.996 124 E CA 1.067 57.573 56.400 0.176 0.000 0.840 124 E CB -0.503 29.276 29.700 0.131 0.000 0.772 124 E HN 0.641 nan 8.360 nan 0.000 0.491 125 Q N -0.383 119.433 119.800 0.026 0.000 2.269 125 Q HA 0.120 4.476 4.340 0.027 0.000 0.201 125 Q C 1.846 177.824 176.000 -0.037 0.000 0.946 125 Q CA 0.775 56.580 55.803 0.003 0.000 0.877 125 Q CB -0.017 28.698 28.738 -0.040 0.000 0.963 125 Q HN 0.386 nan 8.270 nan 0.000 0.472 126 L N -0.859 120.264 121.223 -0.166 0.000 2.017 126 L HA -0.103 4.253 4.340 0.027 0.000 0.208 126 L C 1.309 178.053 176.870 -0.209 0.000 1.073 126 L CA 1.880 56.537 54.840 -0.304 0.000 0.745 126 L CB -0.437 41.265 42.059 -0.595 0.000 0.894 126 L HN 0.297 nan 8.230 nan 0.000 0.432 127 W N -0.888 120.473 121.300 0.101 0.000 2.476 127 W HA 0.007 4.683 4.660 0.027 0.000 0.281 127 W C 2.608 179.147 176.519 0.033 0.000 1.230 127 W CA 0.615 57.995 57.345 0.059 0.000 1.287 127 W CB -0.492 28.988 29.460 0.033 0.000 1.108 127 W HN 0.036 nan 8.180 nan 0.000 0.567 128 S N 0.556 116.392 115.700 0.227 0.000 2.368 128 S HA -0.219 4.267 4.470 0.027 0.000 0.225 128 S C 1.528 176.193 174.600 0.107 0.000 1.030 128 S CA 1.361 59.645 58.200 0.140 0.000 0.999 128 S CB -0.717 62.555 63.200 0.120 0.000 0.844 128 S HN 0.276 nan 8.310 nan 0.000 0.459 129 F N 2.194 122.143 119.950 -0.002 0.000 2.113 129 F HA -0.029 4.515 4.527 0.029 0.000 0.297 129 F C 1.875 177.649 175.800 -0.044 0.000 1.103 129 F CA 1.045 59.026 58.000 -0.031 0.000 1.248 129 F CB -0.344 38.622 39.000 -0.057 0.000 0.999 129 F HN 0.102 nan 8.300 nan 0.000 0.475 130 I N 0.158 120.765 120.570 0.061 0.000 2.163 130 I HA -0.362 3.824 4.170 0.027 0.000 0.243 130 I C 2.687 178.713 176.117 -0.152 0.000 1.085 130 I CA 1.311 62.589 61.300 -0.038 0.000 1.347 130 I CB -1.044 37.031 38.000 0.126 0.000 1.044 130 I HN 0.228 nan 8.210 nan 0.000 0.408 131 A N 0.715 123.498 122.820 -0.062 0.000 1.902 131 A HA -0.265 4.072 4.320 0.027 0.000 0.217 131 A C 2.440 179.932 177.584 -0.153 0.000 1.181 131 A CA 1.930 53.918 52.037 -0.081 0.000 0.623 131 A CB -0.567 18.426 19.000 -0.012 0.000 0.818 131 A HN 0.367 nan 8.150 nan 0.000 0.443 132 K N -0.418 119.855 120.400 -0.212 0.000 2.097 132 K HA -0.163 4.173 4.320 0.027 0.000 0.206 132 K C 2.024 178.408 176.600 -0.360 0.000 1.049 132 K CA 1.691 57.833 56.287 -0.242 0.000 0.933 132 K CB -0.492 31.861 32.500 -0.246 0.000 0.717 132 K HN 0.526 nan 8.250 nan 0.000 0.442 133 C N 1.066 119.995 119.300 -0.617 0.000 2.413 133 C HA -0.092 4.384 4.460 0.027 0.000 0.276 133 C C 2.661 177.355 174.990 -0.494 0.000 1.248 133 C CA 0.595 59.105 59.018 -0.846 0.000 1.742 133 C CB -0.882 26.158 27.740 -1.166 0.000 2.017 133 C HN 0.482 nan 8.230 nan 0.000 0.481 134 L N 0.648 121.701 121.223 -0.284 0.000 2.093 134 L HA -0.162 4.194 4.340 0.027 0.000 0.208 134 L C 2.628 179.524 176.870 0.043 0.000 1.085 134 L CA 1.575 56.371 54.840 -0.072 0.000 0.755 134 L CB -0.648 41.359 42.059 -0.087 0.000 0.904 134 L HN 0.410 nan 8.230 nan 0.000 0.435 135 K N 0.653 121.036 120.400 -0.029 0.000 2.026 135 K HA -0.216 4.120 4.320 0.027 0.000 0.208 135 K C 1.918 178.549 176.600 0.052 0.000 1.048 135 K CA 1.580 57.873 56.287 0.010 0.000 0.929 135 K CB 0.002 32.486 32.500 -0.027 0.000 0.713 135 K HN 0.258 nan 8.250 nan 0.000 0.439 136 E N -0.362 119.853 120.200 0.024 0.000 2.085 136 E HA -0.224 4.143 4.350 0.027 0.000 0.194 136 E C 1.837 178.556 176.600 0.198 0.000 0.994 136 E CA 1.557 58.008 56.400 0.084 0.000 0.801 136 E CB -0.215 29.532 29.700 0.079 0.000 0.743 136 E HN 0.334 nan 8.360 nan 0.000 0.453 137 F N 0.669 120.707 119.950 0.147 0.000 2.102 137 F HA -0.194 4.347 4.527 0.024 0.000 0.298 137 F C 2.133 178.127 175.800 0.323 0.000 1.105 137 F CA 1.044 59.229 58.000 0.309 0.000 1.239 137 F CB -0.108 39.084 39.000 0.321 0.000 0.991 137 F HN -0.192 nan 8.300 nan 0.000 0.474 138 V N 0.201 120.345 119.914 0.383 0.000 2.515 138 V HA -0.246 3.890 4.120 0.027 0.000 0.250 138 V C 1.710 177.936 176.094 0.221 0.000 1.058 138 V CA 2.077 64.587 62.300 0.351 0.000 1.064 138 V CB -0.606 31.359 31.823 0.238 0.000 0.675 138 V HN 0.286 nan 8.190 nan 0.000 0.461 139 D N -0.593 119.869 120.400 0.104 0.000 2.234 139 D HA -0.122 4.534 4.640 0.027 0.000 0.205 139 D C 2.114 178.372 176.300 -0.071 0.000 0.962 139 D CA 0.944 54.964 54.000 0.033 0.000 0.855 139 D CB 0.059 40.867 40.800 0.013 0.000 0.951 139 D HN 0.606 nan 8.370 nan 0.000 0.500 140 E N -0.684 119.418 120.200 -0.163 0.000 2.076 140 E HA -0.112 4.254 4.350 0.027 0.000 0.190 140 E C 1.331 177.522 176.600 -0.681 0.000 0.979 140 E CA 0.565 56.708 56.400 -0.429 0.000 0.807 140 E CB -0.028 29.368 29.700 -0.505 0.000 0.761 140 E HN 0.276 nan 8.360 nan 0.000 0.454 141 W N -0.744 120.347 121.300 -0.348 0.000 3.077 141 W HA 0.119 4.791 4.660 0.021 0.000 0.266 141 W C -0.009 176.090 176.519 -0.699 0.000 1.300 141 W CA -0.204 56.825 57.345 -0.527 0.000 1.586 141 W CB 0.494 29.523 29.460 -0.718 0.000 1.103 141 W HN 0.034 nan 8.180 nan 0.000 0.652 142 Y N 0.470 120.782 120.300 0.021 0.000 2.511 142 Y HA 0.260 4.819 4.550 0.014 0.000 0.356 142 Y C -1.738 174.145 175.900 -0.028 0.000 1.002 142 Y CA -2.305 55.804 58.100 0.015 0.000 1.127 142 Y CB 0.227 38.709 38.460 0.035 0.000 1.137 142 Y HN -0.180 nan 8.280 nan 0.000 0.652 143 P HA -0.099 nan 4.420 nan 0.000 0.229 143 P C 0.862 178.168 177.300 0.010 0.000 1.160 143 P CA 1.274 64.362 63.100 -0.019 0.000 0.777 143 P CB 0.611 32.261 31.700 -0.084 0.000 0.814 144 D N -0.639 119.783 120.400 0.037 0.000 2.346 144 D HA 0.232 4.888 4.640 0.027 0.000 0.206 144 D C 0.858 177.188 176.300 0.050 0.000 1.001 144 D CA 0.895 54.916 54.000 0.035 0.000 0.871 144 D CB 0.243 41.062 40.800 0.031 0.000 0.943 144 D HN 0.144 nan 8.370 nan 0.000 0.518 145 G N -0.625 108.228 108.800 0.088 0.000 2.440 145 G HA2 0.079 4.055 3.960 0.027 0.000 0.684 145 G HA3 0.079 4.055 3.960 0.027 0.000 0.684 145 G C -0.747 174.195 174.900 0.071 0.000 1.309 145 G CA -0.525 44.613 45.100 0.064 0.000 0.931 145 G HN 0.666 nan 8.290 nan 0.000 0.612 146 V N -1.177 118.717 119.914 -0.032 0.000 2.547 146 V HA 0.860 4.996 4.120 0.027 0.000 0.299 146 V C 1.510 177.559 176.094 -0.074 0.000 1.040 146 V CA 0.902 63.125 62.300 -0.128 0.000 0.913 146 V CB 1.149 32.758 31.823 -0.357 0.000 0.992 146 V HN 2.384 nan 8.190 nan 0.000 0.449 147 S N 3.618 119.286 115.700 -0.053 0.000 2.349 147 S HA -0.014 4.472 4.470 0.027 0.000 0.216 147 S C 0.685 175.248 174.600 -0.062 0.000 1.033 147 S CA 1.344 59.520 58.200 -0.039 0.000 1.021 147 S CB -0.410 62.777 63.200 -0.023 0.000 0.968 147 S HN 0.917 nan 8.310 nan 0.000 0.426 148 E N 1.402 121.551 120.200 -0.086 0.000 2.221 148 E HA 0.495 4.862 4.350 0.027 0.000 0.268 148 E C -2.761 173.760 176.600 -0.132 0.000 0.933 148 E CA -2.800 53.546 56.400 -0.090 0.000 0.809 148 E CB 1.337 30.993 29.700 -0.073 0.000 1.190 148 E HN 0.252 nan 8.360 nan 0.000 0.406 149 P HA -0.084 nan 4.420 nan 0.000 0.261 149 P C -1.036 176.182 177.300 -0.137 0.000 1.173 149 P CA 0.597 63.630 63.100 -0.111 0.000 0.760 149 P CB 0.285 31.942 31.700 -0.072 0.000 0.783 150 L N 6.686 127.816 121.223 -0.155 0.000 2.290 150 L HA 0.374 4.731 4.340 0.027 0.000 0.284 150 L C -2.050 174.779 176.870 -0.069 0.000 1.078 150 L CA -2.132 52.613 54.840 -0.158 0.000 0.815 150 L CB 0.666 42.626 42.059 -0.165 0.000 1.162 150 L HN 0.217 nan 8.230 nan 0.000 0.435 151 P HA 0.249 nan 4.420 nan 0.000 0.275 151 P C -1.057 176.301 177.300 0.098 0.000 1.227 151 P CA -0.317 62.828 63.100 0.076 0.000 0.781 151 P CB 1.010 32.840 31.700 0.217 0.000 0.906 152 L N 2.203 123.465 121.223 0.065 0.000 2.385 152 L HA 0.779 5.135 4.340 0.027 0.000 0.273 152 L C -0.177 176.736 176.870 0.071 0.000 0.990 152 L CA -0.400 54.471 54.840 0.052 0.000 0.821 152 L CB 1.584 43.640 42.059 -0.005 0.000 1.279 152 L HN 0.458 nan 8.230 nan 0.000 0.412 153 G N 3.297 112.148 108.800 0.086 0.000 2.372 153 G HA2 0.462 4.438 3.960 0.027 0.000 0.323 153 G HA3 0.462 4.438 3.960 0.027 0.000 0.323 153 G C -1.617 173.405 174.900 0.202 0.000 1.152 153 G CA -0.284 44.884 45.100 0.113 0.000 0.906 153 G HN 0.391 nan 8.290 nan 0.000 0.460 154 F N 2.783 122.754 119.950 0.035 0.000 2.375 154 F HA 0.486 5.029 4.527 0.027 0.000 0.361 154 F C 0.220 176.097 175.800 0.128 0.000 1.117 154 F CA -1.403 56.643 58.000 0.077 0.000 1.037 154 F CB 1.428 40.456 39.000 0.047 0.000 1.192 154 F HN 0.251 nan 8.300 nan 0.000 0.452 155 T N 7.678 122.451 114.554 0.365 0.000 2.727 155 T HA 0.209 4.575 4.350 0.027 0.000 0.295 155 T C -0.849 173.937 174.700 0.144 0.000 0.915 155 T CA 0.171 62.374 62.100 0.170 0.000 1.066 155 T CB -0.370 68.589 68.868 0.152 0.000 0.891 155 T HN 0.388 nan 8.240 nan 0.000 0.516 156 F N 3.484 123.289 119.950 -0.242 0.000 2.434 156 F HA 0.372 4.915 4.527 0.027 0.000 0.367 156 F C 0.148 175.920 175.800 -0.047 0.000 1.093 156 F CA -1.022 56.809 58.000 -0.282 0.000 1.085 156 F CB 0.833 39.372 39.000 -0.767 0.000 1.322 156 F HN 0.362 nan 8.300 nan 0.000 0.452 157 S N 5.969 121.452 115.700 -0.363 0.000 3.812 157 S HA 0.346 4.832 4.470 0.027 0.000 0.195 157 S C -1.235 172.733 174.600 -1.053 0.000 1.460 157 S CA -0.130 57.743 58.200 -0.545 0.000 1.052 157 S CB -0.783 62.158 63.200 -0.431 0.000 1.385 157 S HN 0.520 nan 8.310 nan 0.000 0.490 158 Y N -0.169 119.786 120.300 -0.574 0.000 2.544 158 Y HA 0.413 4.979 4.550 0.026 0.000 0.342 158 Y C -2.735 172.983 175.900 -0.305 0.000 1.062 158 Y CA -2.835 54.985 58.100 -0.466 0.000 1.023 158 Y CB 0.559 38.597 38.460 -0.703 0.000 1.308 158 Y HN 0.078 nan 8.280 nan 0.000 0.457 159 P HA 0.303 nan 4.420 nan 0.000 0.260 159 P C -0.975 176.339 177.300 0.024 0.000 1.185 159 P CA 0.418 63.513 63.100 -0.008 0.000 0.763 159 P CB 0.316 32.018 31.700 0.003 0.000 0.776 160 A N 2.493 125.341 122.820 0.046 0.000 2.589 160 A HA 0.651 4.987 4.320 0.027 0.000 0.296 160 A C -0.547 177.067 177.584 0.050 0.000 1.062 160 A CA -0.497 51.589 52.037 0.081 0.000 0.686 160 A CB 1.277 20.406 19.000 0.214 0.000 1.282 160 A HN 0.467 nan 8.150 nan 0.000 0.404 161 S N 0.913 116.632 115.700 0.033 0.000 2.568 161 S HA 0.798 5.284 4.470 0.027 0.000 0.302 161 S C -0.690 173.933 174.600 0.039 0.000 1.082 161 S CA -0.496 57.728 58.200 0.040 0.000 1.009 161 S CB 1.475 64.694 63.200 0.031 0.000 1.069 161 S HN 1.250 nan 8.310 nan 0.000 0.500 162 Q N 0.587 120.438 119.800 0.086 0.000 2.315 162 Q HA 0.511 4.867 4.340 0.027 0.000 0.273 162 Q C -0.975 175.091 176.000 0.110 0.000 1.053 162 Q CA -0.998 54.842 55.803 0.062 0.000 0.817 162 Q CB 1.839 30.620 28.738 0.072 0.000 1.326 162 Q HN 0.711 nan 8.270 nan 0.000 0.423 163 K N 1.177 121.524 120.400 -0.087 0.000 2.358 163 K HA 0.157 4.493 4.320 0.027 0.000 0.197 163 K C -0.280 175.858 176.600 -0.770 0.000 1.025 163 K CA 0.357 56.507 56.287 -0.229 0.000 1.104 163 K CB 0.549 32.958 32.500 -0.152 0.000 0.855 163 K HN 0.667 nan 8.250 nan 0.000 0.531 164 K N -0.839 119.153 120.400 -0.681 0.000 2.556 164 K HA 0.260 4.596 4.320 0.027 0.000 0.274 164 K C 0.192 176.562 176.600 -0.385 0.000 0.966 164 K CA -0.721 55.094 56.287 -0.786 0.000 0.865 164 K CB 1.034 33.253 32.500 -0.470 0.000 1.444 164 K HN -0.169 nan 8.250 nan 0.000 0.433 165 I N 1.125 121.575 120.570 -0.201 0.000 2.493 165 I HA -0.202 3.984 4.170 0.027 0.000 0.254 165 I C 0.714 176.814 176.117 -0.029 0.000 1.160 165 I CA 1.232 62.540 61.300 0.013 0.000 1.445 165 I CB -0.137 37.921 38.000 0.097 0.000 1.086 165 I HN 0.802 nan 8.210 nan 0.000 0.433 166 N N -0.339 118.314 118.700 -0.079 0.000 2.802 166 N HA 0.088 4.844 4.740 0.027 0.000 0.288 166 N C -0.272 175.180 175.510 -0.098 0.000 1.268 166 N CA -0.268 52.740 53.050 -0.070 0.000 1.035 166 N CB 0.445 38.895 38.487 -0.063 0.000 1.353 166 N HN 0.036 nan 8.380 nan 0.000 0.522 167 S N -0.527 115.112 115.700 -0.103 0.000 2.542 167 S HA 0.669 5.156 4.470 0.027 0.000 0.276 167 S C -1.351 173.178 174.600 -0.119 0.000 1.148 167 S CA -0.634 57.492 58.200 -0.124 0.000 0.886 167 S CB 1.341 64.462 63.200 -0.133 0.000 1.109 167 S HN 0.464 nan 8.310 nan 0.000 0.458 168 G N 2.216 110.919 108.800 -0.162 0.000 2.618 168 G HA2 0.522 4.498 3.960 0.027 0.000 0.280 168 G HA3 0.522 4.498 3.960 0.027 0.000 0.280 168 G C -1.509 173.298 174.900 -0.156 0.000 1.458 168 G CA -0.334 44.674 45.100 -0.153 0.000 1.224 168 G HN 0.841 nan 8.290 nan 0.000 0.576 169 V N 4.283 124.149 119.914 -0.079 0.000 2.364 169 V HA 0.318 4.454 4.120 0.027 0.000 0.272 169 V C 0.729 176.796 176.094 -0.045 0.000 1.036 169 V CA -0.891 61.367 62.300 -0.071 0.000 0.880 169 V CB 1.498 33.288 31.823 -0.055 0.000 0.991 169 V HN 0.714 nan 8.190 nan 0.000 0.460 170 L N 5.583 126.764 121.223 -0.069 0.000 2.500 170 L HA 0.147 4.503 4.340 0.027 0.000 0.272 170 L C 1.363 178.169 176.870 -0.107 0.000 1.149 170 L CA 0.005 54.807 54.840 -0.064 0.000 0.897 170 L CB 1.310 43.237 42.059 -0.219 0.000 1.178 170 L HN 0.764 nan 8.230 nan 0.000 0.473 171 Q N 5.008 124.771 119.800 -0.062 0.000 2.020 171 Q HA 0.075 4.431 4.340 0.027 0.000 0.198 171 Q C 0.246 176.199 176.000 -0.079 0.000 0.974 171 Q CA 1.357 57.125 55.803 -0.059 0.000 0.829 171 Q CB 0.153 28.877 28.738 -0.023 0.000 0.894 171 Q HN 0.599 nan 8.270 nan 0.000 0.433 172 R N -1.403 119.051 120.500 -0.077 0.000 2.594 172 R HA 0.217 4.573 4.340 0.027 0.000 0.265 172 R C -1.402 174.898 176.300 0.001 0.000 1.070 172 R CA -0.515 55.559 56.100 -0.044 0.000 0.909 172 R CB 1.182 31.503 30.300 0.036 0.000 1.243 172 R HN 0.087 nan 8.270 nan 0.000 0.455 173 W N 0.983 122.314 121.300 0.052 0.000 2.112 173 W HA 0.157 4.833 4.660 0.026 0.000 0.349 173 W C 0.581 177.177 176.519 0.127 0.000 1.289 173 W CA 0.484 57.859 57.345 0.050 0.000 1.256 173 W CB 1.003 30.501 29.460 0.063 0.000 1.148 173 W HN 0.270 nan 8.180 nan 0.000 0.590 174 T N 2.041 116.968 114.554 0.622 0.000 2.841 174 T HA 0.200 4.566 4.350 0.027 0.000 0.296 174 T C -0.693 174.292 174.700 0.475 0.000 1.166 174 T CA -0.905 61.457 62.100 0.437 0.000 1.007 174 T CB 1.472 70.543 68.868 0.338 0.000 1.253 174 T HN 0.247 nan 8.240 nan 0.000 0.511 175 K N 0.691 121.255 120.400 0.274 0.000 3.125 175 K HA -0.188 4.148 4.320 0.027 0.000 0.268 175 K C 0.916 177.554 176.600 0.063 0.000 1.078 175 K CA 1.210 57.615 56.287 0.197 0.000 0.775 175 K CB -2.013 30.663 32.500 0.294 0.000 1.253 175 K HN 1.382 nan 8.250 nan 0.000 0.486 176 G N -0.852 107.957 108.800 0.014 0.000 2.284 176 G HA2 -0.367 3.609 3.960 0.027 0.000 0.247 176 G HA3 -0.367 3.609 3.960 0.027 0.000 0.247 176 G C 0.331 175.097 174.900 -0.224 0.000 1.012 176 G CA 0.152 45.179 45.100 -0.122 0.000 0.618 176 G HN 0.287 nan 8.290 nan 0.000 0.521 177 F N 1.947 121.765 119.950 -0.220 0.000 2.571 177 F HA 0.399 4.942 4.527 0.027 0.000 0.390 177 F C 0.726 176.227 175.800 -0.498 0.000 1.043 177 F CA 0.674 58.345 58.000 -0.547 0.000 1.164 177 F CB 0.606 39.092 39.000 -0.857 0.000 1.049 177 F HN -0.017 nan 8.300 nan 0.000 0.552 178 D N 5.303 125.514 120.400 -0.315 0.000 2.513 178 D HA 0.287 4.943 4.640 0.027 0.000 0.295 178 D C -0.614 175.584 176.300 -0.170 0.000 1.202 178 D CA -0.142 53.766 54.000 -0.154 0.000 0.849 178 D CB 0.238 41.014 40.800 -0.038 0.000 1.116 178 D HN 0.224 nan 8.370 nan 0.000 0.502 179 I N 2.529 122.905 120.570 -0.323 0.000 2.312 179 I HA 0.168 4.354 4.170 0.027 0.000 0.290 179 I C 0.963 177.333 176.117 0.422 0.000 1.008 179 I CA -0.868 60.472 61.300 0.066 0.000 1.226 179 I CB 1.045 39.077 38.000 0.053 0.000 1.371 179 I HN 0.194 nan 8.210 nan 0.000 0.468 180 E N 6.064 126.407 120.200 0.238 0.000 2.398 180 E HA 0.122 4.488 4.350 0.027 0.000 0.263 180 E C 0.833 177.586 176.600 0.254 0.000 1.046 180 E CA 0.361 56.896 56.400 0.225 0.000 0.908 180 E CB 1.181 30.965 29.700 0.140 0.000 0.963 180 E HN 0.902 nan 8.360 nan 0.000 0.431 181 G N 1.925 110.863 108.800 0.230 0.000 2.179 181 G HA2 -0.289 3.687 3.960 0.027 0.000 0.260 181 G HA3 -0.289 3.687 3.960 0.027 0.000 0.260 181 G C 0.664 175.819 174.900 0.425 0.000 0.977 181 G CA 0.244 45.514 45.100 0.284 0.000 0.641 181 G HN 0.442 nan 8.290 nan 0.000 0.533 182 V N 0.599 120.709 119.914 0.326 0.000 2.599 182 V HA 0.127 4.263 4.120 0.027 0.000 0.245 182 V C 1.438 177.533 176.094 0.002 0.000 1.046 182 V CA 1.593 64.051 62.300 0.263 0.000 1.065 182 V CB -0.016 31.981 31.823 0.291 0.000 0.703 182 V HN 0.592 nan 8.190 nan 0.000 0.464 183 E N 0.729 120.855 120.200 -0.122 0.000 2.324 183 E HA 0.395 4.761 4.350 0.027 0.000 0.271 183 E C 1.078 177.521 176.600 -0.262 0.000 1.028 183 E CA 0.649 56.917 56.400 -0.220 0.000 0.890 183 E CB 0.482 30.081 29.700 -0.168 0.000 1.004 183 E HN 0.390 nan 8.360 nan 0.000 0.431 184 G N 2.959 111.613 108.800 -0.243 0.000 2.157 184 G HA2 -0.250 3.726 3.960 0.027 0.000 0.239 184 G HA3 -0.250 3.726 3.960 0.027 0.000 0.239 184 G C -0.278 174.418 174.900 -0.341 0.000 0.982 184 G CA -0.021 44.903 45.100 -0.293 0.000 0.650 184 G HN 0.732 nan 8.290 nan 0.000 0.527 185 H N -0.261 118.769 119.070 -0.066 0.000 2.637 185 H HA 0.487 5.059 4.556 0.027 0.000 0.363 185 H C -0.942 174.320 175.328 -0.110 0.000 1.131 185 H CA -0.926 55.081 56.048 -0.069 0.000 1.183 185 H CB 1.762 31.501 29.762 -0.038 0.000 1.637 185 H HN 0.086 nan 8.280 nan 0.000 0.531 186 D N 2.110 122.516 120.400 0.010 0.000 2.417 186 D HA -0.044 4.612 4.640 0.027 0.000 0.250 186 D C 1.224 177.411 176.300 -0.187 0.000 1.166 186 D CA 0.039 53.976 54.000 -0.105 0.000 0.881 186 D CB 1.335 42.070 40.800 -0.109 0.000 1.164 186 D HN 0.424 nan 8.370 nan 0.000 0.467 187 V N 2.291 122.027 119.914 -0.297 0.000 3.129 187 V HA -0.076 4.060 4.120 0.027 0.000 0.259 187 V C 1.959 177.719 176.094 -0.556 0.000 1.116 187 V CA 0.516 62.539 62.300 -0.460 0.000 1.127 187 V CB -0.333 31.162 31.823 -0.547 0.000 0.742 187 V HN 0.402 nan 8.190 nan 0.000 0.474 188 V N 1.225 120.927 119.914 -0.353 0.000 2.261 188 V HA -0.075 4.061 4.120 0.027 0.000 0.246 188 V C 0.508 176.426 176.094 -0.295 0.000 1.047 188 V CA 2.777 64.918 62.300 -0.266 0.000 1.015 188 V CB -1.830 29.898 31.823 -0.158 0.000 0.642 188 V HN 0.526 nan 8.190 nan 0.000 0.446 189 P HA -0.116 nan 4.420 nan 0.000 0.217 189 P C 1.938 179.059 177.300 -0.298 0.000 1.151 189 P CA 1.480 64.443 63.100 -0.229 0.000 0.828 189 P CB -0.132 31.463 31.700 -0.176 0.000 0.788 190 M N -1.336 118.011 119.600 -0.422 0.000 2.073 190 M HA -0.185 4.311 4.480 0.027 0.000 0.258 190 M C 2.083 177.946 176.300 -0.729 0.000 1.070 190 M CA 1.810 56.759 55.300 -0.584 0.000 1.103 190 M CB -1.223 30.905 32.600 -0.786 0.000 1.321 190 M HN -0.022 nan 8.290 nan 0.000 0.405 191 L N 0.559 121.209 121.223 -0.956 0.000 2.027 191 L HA -0.192 4.164 4.340 0.027 0.000 0.206 191 L C 2.441 179.149 176.870 -0.270 0.000 1.074 191 L CA 1.987 56.479 54.840 -0.581 0.000 0.745 191 L CB -1.034 40.674 42.059 -0.585 0.000 0.898 191 L HN 0.255 nan 8.230 nan 0.000 0.433 192 Q N 0.189 119.835 119.800 -0.256 0.000 2.112 192 Q HA -0.296 4.061 4.340 0.027 0.000 0.206 192 Q C 2.233 178.161 176.000 -0.121 0.000 0.987 192 Q CA 2.293 58.000 55.803 -0.160 0.000 0.858 192 Q CB -0.359 28.293 28.738 -0.143 0.000 0.905 192 Q HN 0.688 nan 8.270 nan 0.000 0.420 193 E N -1.102 119.018 120.200 -0.132 0.000 2.085 193 E HA -0.239 4.127 4.350 0.027 0.000 0.194 193 E C 1.817 178.388 176.600 -0.049 0.000 0.994 193 E CA 1.416 57.764 56.400 -0.087 0.000 0.801 193 E CB 0.064 29.709 29.700 -0.092 0.000 0.743 193 E HN 0.390 nan 8.360 nan 0.000 0.453 194 Q N -0.031 119.749 119.800 -0.034 0.000 2.172 194 Q HA -0.062 4.294 4.340 0.027 0.000 0.200 194 Q C 2.326 178.320 176.000 -0.009 0.000 0.964 194 Q CA 0.729 56.541 55.803 0.014 0.000 0.855 194 Q CB -0.054 28.739 28.738 0.092 0.000 0.918 194 Q HN 0.472 nan 8.270 nan 0.000 0.444 195 I N 1.132 121.681 120.570 -0.036 0.000 2.226 195 I HA -0.256 3.930 4.170 0.027 0.000 0.245 195 I C 2.157 178.251 176.117 -0.038 0.000 1.100 195 I CA 1.154 62.427 61.300 -0.045 0.000 1.374 195 I CB -0.160 37.801 38.000 -0.065 0.000 1.057 195 I HN 0.171 nan 8.210 nan 0.000 0.413 196 E N 0.963 121.138 120.200 -0.041 0.000 2.046 196 E HA -0.174 4.192 4.350 0.027 0.000 0.190 196 E C 2.111 178.695 176.600 -0.025 0.000 0.982 196 E CA 0.872 57.250 56.400 -0.036 0.000 0.800 196 E CB -0.245 29.431 29.700 -0.041 0.000 0.756 196 E HN 0.447 nan 8.360 nan 0.000 0.449 197 K N 0.634 121.022 120.400 -0.020 0.000 2.160 197 K HA -0.088 4.248 4.320 0.027 0.000 0.206 197 K C 2.065 178.660 176.600 -0.008 0.000 1.047 197 K CA 0.784 57.065 56.287 -0.010 0.000 0.930 197 K CB -0.127 32.372 32.500 -0.001 0.000 0.720 197 K HN 0.173 nan 8.250 nan 0.000 0.450 198 L N 0.515 121.731 121.223 -0.012 0.000 2.591 198 L HA 0.025 4.381 4.340 0.027 0.000 0.228 198 L C -0.482 176.379 176.870 -0.015 0.000 1.133 198 L CA 0.032 54.865 54.840 -0.013 0.000 0.880 198 L CB -0.688 41.361 42.059 -0.018 0.000 1.033 198 L HN 0.298 nan 8.230 nan 0.000 0.450 199 N N 0.442 119.131 118.700 -0.018 0.000 2.727 199 N HA -0.196 4.561 4.740 0.027 0.000 0.249 199 N C -0.435 175.062 175.510 -0.022 0.000 1.048 199 N CA 0.298 53.336 53.050 -0.020 0.000 0.714 199 N CB -1.435 37.042 38.487 -0.016 0.000 0.959 199 N HN 0.342 nan 8.380 nan 0.000 0.544 200 I N 0.482 121.036 120.570 -0.026 0.000 2.365 200 I HA 0.256 4.442 4.170 0.027 0.000 0.291 200 I C -1.571 174.522 176.117 -0.039 0.000 1.004 200 I CA -2.034 59.250 61.300 -0.026 0.000 1.311 200 I CB 0.780 38.767 38.000 -0.023 0.000 1.401 200 I HN -0.119 nan 8.210 nan 0.000 0.491 201 P HA 0.351 nan 4.420 nan 0.000 0.237 201 P C -0.602 176.649 177.300 -0.081 0.000 1.788 201 P CA 0.374 63.432 63.100 -0.069 0.000 1.061 201 P CB -0.049 31.598 31.700 -0.089 0.000 1.967 202 I N 2.068 122.600 120.570 -0.063 0.000 2.722 202 I HA 0.322 4.508 4.170 0.027 0.000 0.295 202 I C -0.351 175.734 176.117 -0.054 0.000 1.161 202 I CA -0.738 60.527 61.300 -0.059 0.000 1.032 202 I CB 2.669 40.639 38.000 -0.049 0.000 1.244 202 I HN 0.011 nan 8.210 nan 0.000 0.421 203 N N 4.661 123.335 118.700 -0.044 0.000 2.314 203 N HA 0.371 5.127 4.740 0.027 0.000 0.294 203 N C -0.948 174.545 175.510 -0.029 0.000 1.029 203 N CA -0.491 52.535 53.050 -0.040 0.000 0.845 203 N CB 2.987 41.456 38.487 -0.030 0.000 1.321 203 N HN 0.133 nan 8.380 nan 0.000 0.481 204 V N 2.358 122.245 119.914 -0.044 0.000 2.387 204 V HA 0.066 4.202 4.120 0.027 0.000 0.260 204 V C 1.488 177.575 176.094 -0.012 0.000 1.054 204 V CA -0.266 62.017 62.300 -0.028 0.000 0.967 204 V CB 0.571 32.359 31.823 -0.057 0.000 1.036 204 V HN 0.625 nan 8.190 nan 0.000 0.481 205 V N 1.785 121.708 119.914 0.015 0.000 3.605 205 V HA 0.793 4.929 4.120 0.027 0.000 0.284 205 V C 0.561 176.665 176.094 0.017 0.000 1.386 205 V CA 0.540 62.847 62.300 0.011 0.000 1.053 205 V CB 0.188 32.025 31.823 0.023 0.000 0.857 205 V HN 0.836 nan 8.190 nan 0.000 0.436 206 A N 0.503 123.347 122.820 0.041 0.000 2.566 206 A HA 0.796 5.132 4.320 0.027 0.000 0.297 206 A C -1.607 176.023 177.584 0.077 0.000 1.059 206 A CA -0.426 51.638 52.037 0.044 0.000 0.691 206 A CB 1.994 21.018 19.000 0.040 0.000 1.282 206 A HN 0.556 nan 8.150 nan 0.000 0.401 207 L N 3.579 124.827 121.223 0.042 0.000 2.381 207 L HA 0.901 5.257 4.340 0.027 0.000 0.274 207 L C -0.883 175.997 176.870 0.017 0.000 0.988 207 L CA -0.784 54.060 54.840 0.008 0.000 0.824 207 L CB 1.229 43.229 42.059 -0.099 0.000 1.263 207 L HN 0.831 nan 8.230 nan 0.000 0.410 208 I N 0.775 121.357 120.570 0.020 0.000 3.145 208 I HA 0.592 4.778 4.170 0.027 0.000 0.313 208 I C -0.965 175.155 176.117 0.005 0.000 1.122 208 I CA -0.971 60.338 61.300 0.014 0.000 0.987 208 I CB 2.103 40.107 38.000 0.008 0.000 1.236 208 I HN 0.603 nan 8.210 nan 0.000 0.453 209 N N 2.046 120.736 118.700 -0.017 0.000 2.514 209 N HA 0.073 4.829 4.740 0.027 0.000 0.277 209 N C 0.880 176.368 175.510 -0.035 0.000 1.126 209 N CA -0.024 53.005 53.050 -0.036 0.000 0.978 209 N CB 0.907 39.362 38.487 -0.053 0.000 1.106 209 N HN 0.818 nan 8.380 nan 0.000 0.461 210 D N 1.776 122.155 120.400 -0.034 0.000 2.172 210 D HA -0.221 4.435 4.640 0.027 0.000 0.196 210 D C 0.800 177.082 176.300 -0.030 0.000 0.999 210 D CA 1.830 55.817 54.000 -0.022 0.000 0.856 210 D CB -0.667 40.122 40.800 -0.018 0.000 0.934 210 D HN 0.580 nan 8.370 nan 0.000 0.453 211 T N 0.047 114.574 114.554 -0.045 0.000 2.867 211 T HA -0.087 4.279 4.350 0.027 0.000 0.268 211 T C 1.997 176.660 174.700 -0.061 0.000 1.057 211 T CA 1.820 63.891 62.100 -0.050 0.000 1.136 211 T CB -0.449 68.377 68.868 -0.071 0.000 0.874 211 T HN 0.293 nan 8.240 nan 0.000 0.466 212 T N 1.349 115.856 114.554 -0.078 0.000 2.777 212 T HA -0.014 4.352 4.350 0.027 0.000 0.266 212 T C 2.368 177.022 174.700 -0.077 0.000 1.040 212 T CA 1.226 63.261 62.100 -0.107 0.000 1.141 212 T CB -0.854 67.941 68.868 -0.122 0.000 0.868 212 T HN 0.510 nan 8.240 nan 0.000 0.444 213 G N 1.088 109.859 108.800 -0.048 0.000 2.450 213 G HA2 -0.234 3.742 3.960 0.027 0.000 0.220 213 G HA3 -0.234 3.742 3.960 0.027 0.000 0.220 213 G C 1.679 176.569 174.900 -0.016 0.000 1.130 213 G CA 1.470 46.552 45.100 -0.031 0.000 0.760 213 G HN 0.449 nan 8.290 nan 0.000 0.557 214 T N 0.826 115.373 114.554 -0.012 0.000 2.777 214 T HA -0.097 4.269 4.350 0.027 0.000 0.266 214 T C 2.235 176.949 174.700 0.023 0.000 1.040 214 T CA 1.160 63.264 62.100 0.006 0.000 1.141 214 T CB -0.182 68.684 68.868 -0.002 0.000 0.868 214 T HN 0.186 nan 8.240 nan 0.000 0.444 215 L N 1.256 122.486 121.223 0.011 0.000 1.994 215 L HA -0.014 4.342 4.340 0.027 0.000 0.208 215 L C 2.374 179.301 176.870 0.096 0.000 1.071 215 L CA 1.672 56.539 54.840 0.045 0.000 0.745 215 L CB -0.713 41.342 42.059 -0.007 0.000 0.892 215 L HN 0.057 nan 8.230 nan 0.000 0.431 216 V N 0.143 120.096 119.914 0.065 0.000 2.379 216 V HA -0.167 3.969 4.120 0.027 0.000 0.245 216 V C 2.812 178.978 176.094 0.121 0.000 1.044 216 V CA 1.410 63.781 62.300 0.118 0.000 1.036 216 V CB -1.232 30.623 31.823 0.053 0.000 0.664 216 V HN 0.606 nan 8.190 nan 0.000 0.453 217 A N -0.200 122.655 122.820 0.059 0.000 1.902 217 A HA -0.197 4.139 4.320 0.027 0.000 0.217 217 A C 2.475 180.163 177.584 0.173 0.000 1.181 217 A CA 2.288 54.357 52.037 0.053 0.000 0.623 217 A CB -0.623 18.359 19.000 -0.030 0.000 0.818 217 A HN 0.511 nan 8.150 nan 0.000 0.443 218 S N -0.605 115.184 115.700 0.149 0.000 2.387 218 S HA -0.086 4.400 4.470 0.027 0.000 0.226 218 S C 1.785 176.490 174.600 0.176 0.000 1.026 218 S CA 1.215 59.513 58.200 0.163 0.000 0.972 218 S CB -0.334 62.934 63.200 0.114 0.000 0.814 218 S HN 0.449 nan 8.310 nan 0.000 0.477 219 L N 0.867 122.199 121.223 0.181 0.000 2.141 219 L HA 0.006 4.363 4.340 0.027 0.000 0.209 219 L C 1.892 178.882 176.870 0.201 0.000 1.094 219 L CA 1.553 56.496 54.840 0.172 0.000 0.763 219 L CB -0.949 41.244 42.059 0.223 0.000 0.908 219 L HN 0.385 nan 8.230 nan 0.000 0.437 220 Y N 0.106 120.497 120.300 0.151 0.000 2.200 220 Y HA -0.225 4.338 4.550 0.022 0.000 0.290 220 Y C 2.504 178.580 175.900 0.292 0.000 1.137 220 Y CA 2.336 60.554 58.100 0.197 0.000 1.163 220 Y CB -0.347 38.192 38.460 0.133 0.000 0.988 220 Y HN 0.372 nan 8.280 nan 0.000 0.518 221 T N -3.042 111.706 114.554 0.323 0.000 3.054 221 T HA 0.045 4.411 4.350 0.027 0.000 0.259 221 T C 0.154 174.874 174.700 0.033 0.000 1.092 221 T CA 0.577 62.814 62.100 0.228 0.000 1.121 221 T CB 0.009 69.086 68.868 0.349 0.000 0.912 221 T HN 0.237 nan 8.240 nan 0.000 0.489 222 D N 2.045 122.459 120.400 0.023 0.000 2.389 222 D HA 0.327 4.983 4.640 0.027 0.000 0.256 222 D C -2.308 173.931 176.300 -0.101 0.000 1.239 222 D CA -2.559 51.415 54.000 -0.044 0.000 0.925 222 D CB 2.101 42.955 40.800 0.091 0.000 1.145 222 D HN -0.043 nan 8.370 nan 0.000 0.542 223 P HA -0.031 nan 4.420 nan 0.000 0.242 223 P C 0.647 177.812 177.300 -0.225 0.000 1.197 223 P CA 0.560 63.529 63.100 -0.218 0.000 0.765 223 P CB 0.361 31.892 31.700 -0.282 0.000 0.936 224 Q N -0.935 118.704 119.800 -0.268 0.000 2.360 224 Q HA 0.078 4.434 4.340 0.027 0.000 0.202 224 Q C 0.184 176.054 176.000 -0.218 0.000 0.915 224 Q CA 0.210 55.800 55.803 -0.354 0.000 0.943 224 Q CB -0.149 28.155 28.738 -0.724 0.000 1.064 224 Q HN 0.152 nan 8.270 nan 0.000 0.511 225 T N 1.275 115.782 114.554 -0.078 0.000 2.888 225 T HA 0.062 4.428 4.350 0.027 0.000 0.301 225 T C 0.869 175.549 174.700 -0.034 0.000 1.001 225 T CA 0.227 62.339 62.100 0.021 0.000 1.147 225 T CB 0.683 69.599 68.868 0.081 0.000 0.931 225 T HN -0.022 nan 8.240 nan 0.000 0.541 226 K N 1.745 122.123 120.400 -0.036 0.000 2.477 226 K HA 0.350 4.686 4.320 0.027 0.000 0.208 226 K C -0.081 176.600 176.600 0.136 0.000 1.117 226 K CA 0.028 56.243 56.287 -0.120 0.000 1.039 226 K CB 0.817 33.026 32.500 -0.485 0.000 0.937 226 K HN 0.645 nan 8.250 nan 0.000 0.570 227 M N -0.403 119.282 119.600 0.142 0.000 2.426 227 M HA 0.384 4.880 4.480 0.027 0.000 0.289 227 M C -1.570 174.797 176.300 0.111 0.000 1.168 227 M CA -0.584 54.822 55.300 0.176 0.000 0.933 227 M CB 2.233 34.934 32.600 0.168 0.000 1.750 227 M HN 0.073 nan 8.290 nan 0.000 0.494 228 G N 3.940 112.793 108.800 0.089 0.000 2.372 228 G HA2 0.689 4.665 3.960 0.027 0.000 0.323 228 G HA3 0.689 4.665 3.960 0.027 0.000 0.323 228 G C -1.772 173.145 174.900 0.029 0.000 1.152 228 G CA -0.517 44.606 45.100 0.038 0.000 0.906 228 G HN 0.779 nan 8.290 nan 0.000 0.460 229 I N 2.600 123.174 120.570 0.008 0.000 2.582 229 I HA 0.455 4.641 4.170 0.027 0.000 0.292 229 I C -1.199 174.923 176.117 0.007 0.000 1.066 229 I CA -1.259 60.064 61.300 0.038 0.000 1.053 229 I CB 1.903 39.958 38.000 0.091 0.000 1.241 229 I HN 0.146 nan 8.210 nan 0.000 0.421 230 I N 8.510 129.107 120.570 0.045 0.000 2.362 230 I HA 0.378 4.564 4.170 0.027 0.000 0.289 230 I C -0.419 175.753 176.117 0.092 0.000 0.994 230 I CA -0.499 60.827 61.300 0.044 0.000 1.158 230 I CB 1.279 39.296 38.000 0.028 0.000 1.315 230 I HN 0.411 nan 8.210 nan 0.000 0.451 231 I N 6.075 126.692 120.570 0.079 0.000 2.437 231 I HA 0.616 4.802 4.170 0.027 0.000 0.279 231 I C 0.629 176.761 176.117 0.025 0.000 1.028 231 I CA 0.126 61.470 61.300 0.073 0.000 1.142 231 I CB 1.546 39.586 38.000 0.066 0.000 1.266 231 I HN 0.710 nan 8.210 nan 0.000 0.461 232 G N 2.445 111.270 108.800 0.041 0.000 3.187 232 G HA2 0.194 4.170 3.960 0.027 0.000 0.175 232 G HA3 0.194 4.170 3.960 0.027 0.000 0.175 232 G C 0.476 175.410 174.900 0.056 0.000 1.112 232 G CA 0.001 45.122 45.100 0.035 0.000 0.821 232 G HN 0.250 nan 8.290 nan 0.000 0.636 233 T N 0.415 115.005 114.554 0.059 0.000 2.720 233 T HA 0.109 4.475 4.350 0.027 0.000 0.268 233 T C 1.251 175.972 174.700 0.035 0.000 1.037 233 T CA 1.789 63.927 62.100 0.063 0.000 1.144 233 T CB -0.526 68.357 68.868 0.026 0.000 0.864 233 T HN 0.688 nan 8.240 nan 0.000 0.444 234 G N 0.214 109.032 108.800 0.031 0.000 2.509 234 G HA2 0.571 4.547 3.960 0.027 0.000 0.328 234 G HA3 0.571 4.547 3.960 0.027 0.000 0.328 234 G C -1.089 173.865 174.900 0.091 0.000 1.194 234 G CA -0.560 44.572 45.100 0.053 0.000 0.967 234 G HN 0.385 nan 8.290 nan 0.000 0.488 235 V N -1.268 118.727 119.914 0.136 0.000 2.656 235 V HA 0.830 4.966 4.120 0.027 0.000 0.307 235 V C -0.957 175.255 176.094 0.197 0.000 1.051 235 V CA -1.139 61.281 62.300 0.200 0.000 0.893 235 V CB 1.650 33.633 31.823 0.266 0.000 0.999 235 V HN 0.721 nan 8.190 nan 0.000 0.426 236 N N 1.789 120.559 118.700 0.116 0.000 2.610 236 N HA 0.850 5.606 4.740 0.027 0.000 0.264 236 N C -0.612 174.742 175.510 -0.260 0.000 1.348 236 N CA 0.298 53.272 53.050 -0.126 0.000 0.819 236 N CB 2.601 41.024 38.487 -0.107 0.000 1.521 236 N HN 1.303 nan 8.380 nan 0.000 0.497 237 G N -0.548 107.850 108.800 -0.670 0.000 2.638 237 G HA2 0.806 4.782 3.960 0.027 0.000 0.302 237 G HA3 0.806 4.782 3.960 0.027 0.000 0.302 237 G C -1.691 173.092 174.900 -0.194 0.000 1.365 237 G CA -0.437 44.441 45.100 -0.370 0.000 0.987 237 G HN 0.612 nan 8.290 nan 0.000 0.495 238 A N 0.958 123.766 122.820 -0.019 0.000 2.449 238 A HA 0.962 5.298 4.320 0.027 0.000 0.302 238 A C -1.081 176.592 177.584 0.149 0.000 1.048 238 A CA -0.806 51.238 52.037 0.011 0.000 0.708 238 A CB 1.245 20.192 19.000 -0.089 0.000 1.274 238 A HN 1.907 nan 8.150 nan 0.000 0.410 239 Y N -0.958 119.292 120.300 -0.082 0.000 2.725 239 Y HA 0.733 5.299 4.550 0.027 0.000 0.333 239 Y C -1.871 174.012 175.900 -0.029 0.000 1.242 239 Y CA -1.538 56.580 58.100 0.029 0.000 1.059 239 Y CB 0.949 39.493 38.460 0.141 0.000 1.306 239 Y HN 0.506 nan 8.280 nan 0.000 0.454 240 Y N 2.294 122.559 120.300 -0.058 0.000 2.367 240 Y HA 0.296 4.862 4.550 0.026 0.000 0.342 240 Y C 0.293 176.098 175.900 -0.158 0.000 0.979 240 Y CA -0.068 57.925 58.100 -0.179 0.000 1.161 240 Y CB 0.833 39.326 38.460 0.055 0.000 1.155 240 Y HN 0.666 nan 8.280 nan 0.000 0.503 241 D N 1.250 121.499 120.400 -0.252 0.000 2.539 241 D HA 0.551 5.207 4.640 0.027 0.000 0.280 241 D C -1.053 175.273 176.300 0.043 0.000 1.208 241 D CA -0.200 53.782 54.000 -0.030 0.000 1.088 241 D CB 1.914 42.653 40.800 -0.100 0.000 1.149 241 D HN 0.225 nan 8.370 nan 0.000 0.596 242 V N 0.755 120.695 119.914 0.043 0.000 2.769 242 V HA 0.130 4.266 4.120 0.027 0.000 0.312 242 V C 1.487 177.585 176.094 0.006 0.000 1.061 242 V CA -0.688 61.637 62.300 0.040 0.000 0.931 242 V CB 1.940 33.802 31.823 0.065 0.000 1.010 242 V HN 0.443 nan 8.190 nan 0.000 0.433 243 V N 2.823 122.739 119.914 0.004 0.000 2.287 243 V HA -0.213 3.924 4.120 0.027 0.000 0.248 243 V C 2.529 178.626 176.094 0.006 0.000 1.053 243 V CA 2.713 65.011 62.300 -0.003 0.000 1.027 243 V CB -0.499 31.331 31.823 0.011 0.000 0.646 243 V HN 1.137 nan 8.190 nan 0.000 0.447 244 S N 0.744 116.453 115.700 0.016 0.000 2.440 244 S HA -0.117 4.369 4.470 0.027 0.000 0.238 244 S C 1.760 176.368 174.600 0.014 0.000 1.010 244 S CA 1.340 59.549 58.200 0.016 0.000 0.972 244 S CB -0.656 62.556 63.200 0.020 0.000 0.774 244 S HN 0.618 nan 8.310 nan 0.000 0.501 245 G N 0.469 109.277 108.800 0.014 0.000 3.233 245 G HA2 0.441 4.417 3.960 0.027 0.000 0.227 245 G HA3 0.441 4.417 3.960 0.027 0.000 0.227 245 G C 0.280 175.184 174.900 0.006 0.000 1.175 245 G CA -0.385 44.724 45.100 0.014 0.000 0.781 245 G HN 0.583 nan 8.290 nan 0.000 0.542 246 I N 0.834 121.401 120.570 -0.005 0.000 2.557 246 I HA 0.256 4.442 4.170 0.027 0.000 0.277 246 I C 0.503 176.616 176.117 -0.006 0.000 1.106 246 I CA -0.446 60.843 61.300 -0.018 0.000 1.180 246 I CB 1.526 39.493 38.000 -0.055 0.000 1.392 246 I HN -0.084 nan 8.210 nan 0.000 0.506 247 E N 3.201 123.402 120.200 0.001 0.000 2.153 247 E HA -0.223 4.144 4.350 0.027 0.000 0.194 247 E C 1.977 178.583 176.600 0.010 0.000 0.988 247 E CA 1.076 57.480 56.400 0.007 0.000 0.811 247 E CB -0.028 29.677 29.700 0.008 0.000 0.746 247 E HN 0.569 nan 8.360 nan 0.000 0.466 248 K N 0.672 121.076 120.400 0.006 0.000 2.515 248 K HA -0.065 4.271 4.320 0.027 0.000 0.196 248 K C 1.300 177.914 176.600 0.024 0.000 1.038 248 K CA 0.880 57.175 56.287 0.012 0.000 0.967 248 K CB 0.001 32.505 32.500 0.007 0.000 0.780 248 K HN 0.191 nan 8.250 nan 0.000 0.483 249 L N 1.135 122.373 121.223 0.024 0.000 2.585 249 L HA 0.154 4.511 4.340 0.027 0.000 0.226 249 L C 0.070 176.970 176.870 0.050 0.000 1.113 249 L CA -0.226 54.646 54.840 0.052 0.000 0.876 249 L CB 0.091 42.180 42.059 0.051 0.000 1.072 249 L HN 0.190 nan 8.230 nan 0.000 0.468 250 E N 0.640 120.859 120.200 0.033 0.000 2.558 250 E HA 0.104 4.470 4.350 0.027 0.000 0.255 250 E C 1.118 177.735 176.600 0.029 0.000 0.968 250 E CA 0.851 57.268 56.400 0.028 0.000 0.939 250 E CB 0.296 30.008 29.700 0.020 0.000 0.921 250 E HN 0.336 nan 8.360 nan 0.000 0.477 251 G N 2.940 111.757 108.800 0.028 0.000 2.176 251 G HA2 -0.294 3.682 3.960 0.027 0.000 0.253 251 G HA3 -0.294 3.682 3.960 0.027 0.000 0.253 251 G C 0.631 175.547 174.900 0.027 0.000 0.979 251 G CA 0.236 45.350 45.100 0.024 0.000 0.641 251 G HN 0.526 nan 8.290 nan 0.000 0.530 252 L N -0.207 121.041 121.223 0.042 0.000 2.664 252 L HA 0.479 4.835 4.340 0.027 0.000 0.233 252 L C 0.930 177.832 176.870 0.053 0.000 1.113 252 L CA 0.027 54.896 54.840 0.049 0.000 0.896 252 L CB 0.291 42.396 42.059 0.076 0.000 1.163 252 L HN 0.129 nan 8.230 nan 0.000 0.497 253 L N 1.542 122.799 121.223 0.056 0.000 2.317 253 L HA 0.457 4.813 4.340 0.027 0.000 0.281 253 L C -2.061 174.830 176.870 0.034 0.000 1.024 253 L CA -1.796 53.084 54.840 0.066 0.000 0.810 253 L CB 1.917 44.031 42.059 0.092 0.000 1.240 253 L HN -0.188 nan 8.230 nan 0.000 0.427 254 P HA 0.039 nan 4.420 nan 0.000 0.274 254 P C 0.199 177.508 177.300 0.014 0.000 1.256 254 P CA -0.390 62.713 63.100 0.005 0.000 0.795 254 P CB 0.952 32.645 31.700 -0.013 0.000 1.038 255 E N 0.677 120.882 120.200 0.009 0.000 2.118 255 E HA -0.246 4.120 4.350 0.027 0.000 0.195 255 E C 0.813 177.422 176.600 0.016 0.000 0.992 255 E CA 1.746 58.153 56.400 0.011 0.000 0.804 255 E CB -0.272 29.432 29.700 0.006 0.000 0.741 255 E HN 0.448 nan 8.360 nan 0.000 0.458 256 D N -0.025 120.384 120.400 0.014 0.000 2.336 256 D HA -0.040 4.616 4.640 0.027 0.000 0.229 256 D C 0.426 176.743 176.300 0.029 0.000 1.061 256 D CA 0.255 54.266 54.000 0.018 0.000 0.875 256 D CB -0.203 40.605 40.800 0.013 0.000 0.904 256 D HN 0.267 nan 8.370 nan 0.000 0.525 257 I N 0.886 121.478 120.570 0.038 0.000 2.503 257 I HA 0.448 4.634 4.170 0.027 0.000 0.277 257 I C 0.830 176.976 176.117 0.048 0.000 1.078 257 I CA -0.881 60.451 61.300 0.054 0.000 1.184 257 I CB 1.358 39.413 38.000 0.092 0.000 1.353 257 I HN -0.065 nan 8.210 nan 0.000 0.490 258 G N 5.065 113.888 108.800 0.038 0.000 2.583 258 G HA2 0.393 4.369 3.960 0.027 0.000 0.280 258 G HA3 0.393 4.369 3.960 0.027 0.000 0.280 258 G C -2.021 172.898 174.900 0.032 0.000 1.376 258 G CA -1.038 44.081 45.100 0.032 0.000 1.043 258 G HN 0.271 nan 8.290 nan 0.000 0.538 259 P HA 0.011 nan 4.420 nan 0.000 0.221 259 P C 1.077 178.394 177.300 0.028 0.000 1.150 259 P CA 1.150 64.265 63.100 0.025 0.000 0.800 259 P CB 0.177 31.890 31.700 0.022 0.000 0.787 260 D N -1.533 118.885 120.400 0.030 0.000 2.355 260 D HA -0.009 4.647 4.640 0.027 0.000 0.218 260 D C 0.499 176.824 176.300 0.041 0.000 1.004 260 D CA 0.236 54.258 54.000 0.037 0.000 0.880 260 D CB -0.442 40.379 40.800 0.034 0.000 0.911 260 D HN 0.009 nan 8.370 nan 0.000 0.528 261 S N 1.438 117.159 115.700 0.034 0.000 2.549 261 S HA 0.258 4.745 4.470 0.027 0.000 0.279 261 S C -2.412 172.200 174.600 0.021 0.000 1.321 261 S CA -1.163 57.054 58.200 0.029 0.000 1.054 261 S CB 0.796 64.015 63.200 0.031 0.000 0.899 261 S HN -0.087 nan 8.310 nan 0.000 0.497 262 P HA 0.313 nan 4.420 nan 0.000 0.272 262 P C -0.839 176.453 177.300 -0.012 0.000 1.230 262 P CA -0.329 62.757 63.100 -0.024 0.000 0.788 262 P CB 0.403 31.925 31.700 -0.296 0.000 0.949 263 M N 1.482 121.079 119.600 -0.004 0.000 2.238 263 M HA 0.556 5.052 4.480 0.027 0.000 0.278 263 M C -1.460 174.665 176.300 -0.291 0.000 1.040 263 M CA -0.724 54.494 55.300 -0.137 0.000 0.969 263 M CB 1.429 33.905 32.600 -0.206 0.000 1.694 263 M HN 0.334 nan 8.290 nan 0.000 0.472 264 A N 5.641 128.174 122.820 -0.477 0.000 2.488 264 A HA 0.616 4.952 4.320 0.027 0.000 0.249 264 A C -0.571 176.673 177.584 -0.567 0.000 1.083 264 A CA -0.136 51.447 52.037 -0.757 0.000 0.768 264 A CB -0.186 18.353 19.000 -0.768 0.000 1.017 264 A HN 0.741 nan 8.150 nan 0.000 0.496 265 I N 3.014 123.220 120.570 -0.606 0.000 2.389 265 I HA 0.171 4.358 4.170 0.027 0.000 0.288 265 I C -0.085 175.859 176.117 -0.288 0.000 0.999 265 I CA -0.694 60.334 61.300 -0.453 0.000 1.129 265 I CB 1.311 39.001 38.000 -0.517 0.000 1.288 265 I HN 0.710 nan 8.210 nan 0.000 0.444 266 N N 4.971 123.540 118.700 -0.218 0.000 2.415 266 N HA 0.124 4.880 4.740 0.027 0.000 0.246 266 N C 0.783 176.230 175.510 -0.104 0.000 1.078 266 N CA -0.117 52.844 53.050 -0.149 0.000 0.942 266 N CB 0.777 39.183 38.487 -0.136 0.000 1.140 266 N HN 0.572 nan 8.380 nan 0.000 0.501 267 C N 1.973 121.213 119.300 -0.101 0.000 2.436 267 C HA -0.039 4.437 4.460 0.027 0.000 0.277 267 C C 0.576 175.545 174.990 -0.034 0.000 1.241 267 C CA 0.309 59.297 59.018 -0.050 0.000 1.721 267 C CB -0.970 26.700 27.740 -0.117 0.000 2.043 267 C HN 0.803 nan 8.230 nan 0.000 0.472 268 E N -0.250 119.880 120.200 -0.116 0.000 2.320 268 E HA -0.234 4.132 4.350 0.027 0.000 0.234 268 E C -0.147 176.543 176.600 0.150 0.000 1.183 268 E CA 0.694 57.088 56.400 -0.010 0.000 0.713 268 E CB -1.948 27.764 29.700 0.020 0.000 1.226 268 E HN 0.973 nan 8.360 nan 0.000 0.382 269 Y N -1.762 118.664 120.300 0.210 0.000 2.519 269 Y HA 0.390 4.956 4.550 0.027 0.000 0.311 269 Y C 1.741 177.871 175.900 0.384 0.000 1.207 269 Y CA -0.172 58.093 58.100 0.274 0.000 1.289 269 Y CB -0.917 37.752 38.460 0.347 0.000 1.059 269 Y HN 0.051 nan 8.280 nan 0.000 0.507 270 G N 0.748 109.928 108.800 0.632 0.000 2.462 270 G HA2 -0.280 3.696 3.960 0.027 0.000 0.220 270 G HA3 -0.280 3.696 3.960 0.027 0.000 0.220 270 G C 1.603 176.720 174.900 0.362 0.000 1.121 270 G CA 1.151 46.551 45.100 0.500 0.000 0.758 270 G HN 0.553 nan 8.290 nan 0.000 0.559 271 S N -0.330 115.530 115.700 0.266 0.000 2.603 271 S HA 0.221 4.707 4.470 0.027 0.000 0.220 271 S C 0.746 175.402 174.600 0.093 0.000 0.967 271 S CA -0.742 57.546 58.200 0.146 0.000 0.920 271 S CB -0.289 62.971 63.200 0.099 0.000 0.773 271 S HN 0.235 nan 8.310 nan 0.000 0.529 272 F N 3.961 123.889 119.950 -0.037 0.000 2.635 272 F HA 0.156 4.699 4.527 0.027 0.000 0.379 272 F C 0.871 176.542 175.800 -0.214 0.000 1.094 272 F CA 0.279 58.088 58.000 -0.319 0.000 1.300 272 F CB -0.317 38.114 39.000 -0.949 0.000 1.035 272 F HN 0.282 nan 8.300 nan 0.000 0.581 273 D N 3.304 123.012 120.400 -1.154 0.000 2.911 273 D HA -0.284 4.372 4.640 0.027 0.000 0.227 273 D C 0.859 176.922 176.300 -0.396 0.000 1.164 273 D CA 1.146 54.602 54.000 -0.907 0.000 0.782 273 D CB -1.302 38.740 40.800 -1.262 0.000 1.094 273 D HN 0.700 nan 8.370 nan 0.000 0.425 274 N N 0.098 118.618 118.700 -0.301 0.000 2.258 274 N HA -0.171 4.585 4.740 0.027 0.000 0.187 274 N C 1.328 176.462 175.510 -0.627 0.000 1.012 274 N CA 1.623 54.474 53.050 -0.331 0.000 0.870 274 N CB -0.112 38.254 38.487 -0.202 0.000 0.977 274 N HN 0.575 nan 8.380 nan 0.000 0.434 275 E N -0.381 119.566 120.200 -0.422 0.000 2.268 275 E HA -0.083 4.283 4.350 0.027 0.000 0.195 275 E C -0.188 176.204 176.600 -0.347 0.000 0.995 275 E CA 0.481 56.668 56.400 -0.355 0.000 0.836 275 E CB -0.390 29.204 29.700 -0.175 0.000 0.763 275 E HN 0.330 nan 8.360 nan 0.000 0.491 276 H N -1.447 117.529 119.070 -0.156 0.000 2.819 276 H HA -0.142 4.430 4.556 0.027 0.000 0.323 276 H C 0.351 175.584 175.328 -0.157 0.000 1.243 276 H CA 0.795 56.753 56.048 -0.150 0.000 1.163 276 H CB -2.004 27.694 29.762 -0.107 0.000 1.493 276 H HN 0.229 nan 8.280 nan 0.000 0.434 277 L N -1.540 119.610 121.223 -0.121 0.000 2.463 277 L HA 0.124 4.480 4.340 0.027 0.000 0.219 277 L C 1.975 178.721 176.870 -0.206 0.000 1.088 277 L CA 0.592 55.318 54.840 -0.190 0.000 0.849 277 L CB 0.468 42.334 42.059 -0.321 0.000 1.012 277 L HN 0.218 nan 8.230 nan 0.000 0.468 278 V N -1.009 118.796 119.914 -0.181 0.000 3.193 278 V HA 0.198 4.334 4.120 0.027 0.000 0.237 278 V C 0.774 176.852 176.094 -0.027 0.000 1.447 278 V CA -0.194 62.039 62.300 -0.112 0.000 1.227 278 V CB 0.920 32.684 31.823 -0.098 0.000 1.040 278 V HN 0.027 nan 8.190 nan 0.000 0.458 279 L N 3.879 125.084 121.223 -0.031 0.000 2.490 279 L HA 0.224 4.580 4.340 0.027 0.000 0.274 279 L C -1.828 175.040 176.870 -0.003 0.000 1.201 279 L CA -0.811 54.048 54.840 0.032 0.000 0.869 279 L CB 0.270 42.362 42.059 0.055 0.000 1.123 279 L HN 0.219 nan 8.230 nan 0.000 0.484 280 P HA 0.187 nan 4.420 nan 0.000 0.225 280 P C -0.608 176.657 177.300 -0.059 0.000 1.830 280 P CA -0.389 62.693 63.100 -0.029 0.000 1.051 280 P CB 0.112 31.804 31.700 -0.013 0.000 1.929 281 R N 0.936 121.387 120.500 -0.081 0.000 2.543 281 R HA 0.303 4.660 4.340 0.027 0.000 0.277 281 R C 1.109 177.321 176.300 -0.146 0.000 1.074 281 R CA 0.237 56.271 56.100 -0.109 0.000 1.076 281 R CB 0.422 30.626 30.300 -0.159 0.000 0.993 281 R HN 0.366 nan 8.270 nan 0.000 0.459 282 T N -2.033 112.427 114.554 -0.157 0.000 2.948 282 T HA 0.180 4.546 4.350 0.027 0.000 0.285 282 T C 1.192 175.759 174.700 -0.222 0.000 1.019 282 T CA -1.061 60.910 62.100 -0.215 0.000 1.013 282 T CB 1.455 70.160 68.868 -0.271 0.000 1.117 282 T HN 0.656 nan 8.240 nan 0.000 0.533 283 K N -0.128 120.066 120.400 -0.343 0.000 2.160 283 K HA -0.242 4.094 4.320 0.027 0.000 0.206 283 K C 1.397 177.771 176.600 -0.376 0.000 1.047 283 K CA 1.780 57.834 56.287 -0.389 0.000 0.930 283 K CB -0.837 31.375 32.500 -0.479 0.000 0.720 283 K HN 0.680 nan 8.250 nan 0.000 0.450 284 Y N 2.422 122.708 120.300 -0.023 0.000 2.242 284 Y HA -0.108 4.458 4.550 0.027 0.000 0.291 284 Y C 2.077 177.986 175.900 0.015 0.000 1.137 284 Y CA 1.175 59.292 58.100 0.028 0.000 1.181 284 Y CB -0.406 38.123 38.460 0.114 0.000 0.989 284 Y HN 0.143 nan 8.280 nan 0.000 0.527 285 D N -0.231 120.233 120.400 0.106 0.000 2.117 285 D HA -0.136 4.520 4.640 0.027 0.000 0.198 285 D C 2.339 178.613 176.300 -0.044 0.000 0.982 285 D CA 1.379 55.396 54.000 0.028 0.000 0.828 285 D CB -0.358 40.434 40.800 -0.014 0.000 0.967 285 D HN 0.200 nan 8.370 nan 0.000 0.464 286 V N 1.639 121.497 119.914 -0.092 0.000 2.392 286 V HA -0.233 3.903 4.120 0.027 0.000 0.249 286 V C 2.532 178.597 176.094 -0.048 0.000 1.059 286 V CA 1.154 63.387 62.300 -0.111 0.000 1.051 286 V CB -0.366 31.377 31.823 -0.134 0.000 0.658 286 V HN 0.170 nan 8.190 nan 0.000 0.455 287 I N -0.590 119.971 120.570 -0.016 0.000 2.202 287 I HA -0.239 3.947 4.170 0.027 0.000 0.242 287 I C 2.294 178.448 176.117 0.062 0.000 1.091 287 I CA 1.700 63.016 61.300 0.026 0.000 1.368 287 I CB -0.321 37.709 38.000 0.050 0.000 1.058 287 I HN 0.210 nan 8.210 nan 0.000 0.410 288 I N 0.817 121.434 120.570 0.079 0.000 2.194 288 I HA -0.371 3.815 4.170 0.027 0.000 0.246 288 I C 2.247 178.432 176.117 0.114 0.000 1.093 288 I CA 1.868 63.245 61.300 0.128 0.000 1.355 288 I CB -0.410 37.665 38.000 0.125 0.000 1.046 288 I HN 0.326 nan 8.210 nan 0.000 0.413 289 D N 0.735 121.157 120.400 0.036 0.000 2.097 289 D HA -0.191 4.465 4.640 0.027 0.000 0.197 289 D C 2.072 178.407 176.300 0.058 0.000 0.984 289 D CA 1.404 55.422 54.000 0.029 0.000 0.826 289 D CB -0.002 40.783 40.800 -0.025 0.000 0.973 289 D HN 0.304 nan 8.370 nan 0.000 0.460 290 E N -0.135 120.091 120.200 0.043 0.000 2.204 290 E HA -0.157 4.209 4.350 0.027 0.000 0.195 290 E C 1.778 178.422 176.600 0.072 0.000 0.990 290 E CA 0.816 57.245 56.400 0.048 0.000 0.821 290 E CB -0.020 29.697 29.700 0.029 0.000 0.750 290 E HN 0.499 nan 8.360 nan 0.000 0.477 291 E N 0.698 120.958 120.200 0.100 0.000 2.447 291 E HA -0.005 4.361 4.350 0.027 0.000 0.195 291 E C 0.613 177.308 176.600 0.159 0.000 1.028 291 E CA -0.077 56.398 56.400 0.125 0.000 0.876 291 E CB 0.430 30.213 29.700 0.139 0.000 0.885 291 E HN 0.077 nan 8.360 nan 0.000 0.500 292 S N 1.263 117.066 115.700 0.172 0.000 2.580 292 S HA 0.041 4.527 4.470 0.027 0.000 0.266 292 S C -1.601 173.069 174.600 0.116 0.000 1.354 292 S CA -1.119 57.191 58.200 0.182 0.000 1.008 292 S CB 0.567 63.880 63.200 0.190 0.000 0.898 292 S HN -0.164 nan 8.310 nan 0.000 0.555 293 P HA -0.024 nan 4.420 nan 0.000 0.221 293 P C 0.176 177.510 177.300 0.056 0.000 1.145 293 P CA 1.157 64.293 63.100 0.060 0.000 0.795 293 P CB -0.015 31.708 31.700 0.038 0.000 0.775 294 R N -1.062 119.477 120.500 0.065 0.000 2.639 294 R HA 0.314 4.670 4.340 0.027 0.000 0.273 294 R C -2.721 173.616 176.300 0.061 0.000 1.732 294 R CA -1.910 54.223 56.100 0.055 0.000 1.586 294 R CB 0.770 31.099 30.300 0.048 0.000 1.263 294 R HN 0.020 nan 8.270 nan 0.000 0.615 295 P HA 0.080 nan 4.420 nan 0.000 0.265 295 P C 0.695 178.036 177.300 0.068 0.000 1.193 295 P CA 0.754 63.895 63.100 0.068 0.000 0.765 295 P CB 0.961 32.697 31.700 0.060 0.000 0.823 296 G N 0.495 109.357 108.800 0.105 0.000 2.159 296 G HA2 -0.185 3.791 3.960 0.027 0.000 0.256 296 G HA3 -0.185 3.791 3.960 0.027 0.000 0.256 296 G C -0.000 174.911 174.900 0.018 0.000 0.977 296 G CA -0.258 44.892 45.100 0.083 0.000 0.652 296 G HN 0.542 nan 8.290 nan 0.000 0.531 297 Q N -0.769 119.058 119.800 0.045 0.000 2.359 297 Q HA 0.627 4.984 4.340 0.027 0.000 0.275 297 Q C 0.749 176.782 176.000 0.056 0.000 1.082 297 Q CA -0.429 55.395 55.803 0.034 0.000 0.849 297 Q CB 0.962 29.722 28.738 0.038 0.000 1.377 297 Q HN 0.511 nan 8.270 nan 0.000 0.452 298 Q N -0.549 119.290 119.800 0.066 0.000 2.494 298 Q HA -0.283 4.073 4.340 0.027 0.000 0.272 298 Q C 0.636 176.690 176.000 0.090 0.000 1.145 298 Q CA 0.535 56.396 55.803 0.096 0.000 0.943 298 Q CB -1.812 26.983 28.738 0.095 0.000 1.338 298 Q HN 0.791 nan 8.270 nan 0.000 0.492 299 A N 0.193 123.067 122.820 0.091 0.000 1.883 299 A HA -0.181 4.155 4.320 0.027 0.000 0.217 299 A C 1.432 179.098 177.584 0.137 0.000 1.186 299 A CA 1.708 53.804 52.037 0.099 0.000 0.624 299 A CB -0.455 18.609 19.000 0.106 0.000 0.822 299 A HN 0.540 nan 8.150 nan 0.000 0.444 300 F N 0.683 120.653 119.950 0.033 0.000 2.186 300 F HA -0.065 4.478 4.527 0.026 0.000 0.299 300 F C 2.148 178.029 175.800 0.134 0.000 1.090 300 F CA 1.740 59.804 58.000 0.108 0.000 1.307 300 F CB -0.380 38.742 39.000 0.203 0.000 1.019 300 F HN 0.466 nan 8.300 nan 0.000 0.489 301 E N 0.280 120.559 120.200 0.132 0.000 2.077 301 E HA -0.246 4.120 4.350 0.027 0.000 0.193 301 E C 2.126 178.733 176.600 0.011 0.000 0.989 301 E CA 1.498 57.939 56.400 0.068 0.000 0.800 301 E CB -0.122 29.687 29.700 0.180 0.000 0.746 301 E HN 0.384 nan 8.360 nan 0.000 0.452 302 K N -0.450 119.871 120.400 -0.132 0.000 2.147 302 K HA -0.081 4.255 4.320 0.027 0.000 0.205 302 K C 1.812 178.251 176.600 -0.269 0.000 1.049 302 K CA 1.235 57.206 56.287 -0.527 0.000 0.936 302 K CB 0.056 32.260 32.500 -0.494 0.000 0.722 302 K HN 0.268 nan 8.250 nan 0.000 0.446 303 M N -0.067 119.465 119.600 -0.113 0.000 2.502 303 M HA 0.014 4.510 4.480 0.027 0.000 0.243 303 M C 1.408 177.672 176.300 -0.059 0.000 1.130 303 M CA 0.998 56.273 55.300 -0.041 0.000 1.055 303 M CB 0.233 32.843 32.600 0.017 0.000 1.457 303 M HN 0.208 nan 8.290 nan 0.000 0.488 304 T N -4.957 109.523 114.554 -0.123 0.000 2.992 304 T HA 0.130 4.496 4.350 0.027 0.000 0.255 304 T C 0.869 175.578 174.700 0.016 0.000 0.938 304 T CA -0.105 61.920 62.100 -0.125 0.000 0.895 304 T CB 0.227 68.850 68.868 -0.409 0.000 1.221 304 T HN 0.122 nan 8.240 nan 0.000 0.512 305 S N 0.865 116.636 115.700 0.119 0.000 2.562 305 S HA 0.454 4.940 4.470 0.027 0.000 0.281 305 S C 1.732 176.457 174.600 0.209 0.000 1.333 305 S CA 0.131 58.455 58.200 0.207 0.000 1.052 305 S CB 0.549 63.977 63.200 0.380 0.000 0.884 305 S HN 0.528 nan 8.310 nan 0.000 0.506 306 G N 2.895 111.764 108.800 0.114 0.000 2.509 306 G HA2 -0.161 3.815 3.960 0.027 0.000 0.218 306 G HA3 -0.161 3.815 3.960 0.027 0.000 0.218 306 G C 1.012 175.974 174.900 0.103 0.000 1.124 306 G CA 0.502 45.643 45.100 0.068 0.000 0.776 306 G HN 0.888 nan 8.290 nan 0.000 0.547 307 Y N 0.455 120.732 120.300 -0.037 0.000 2.274 307 Y HA -0.130 4.436 4.550 0.027 0.000 0.290 307 Y C 1.707 177.480 175.900 -0.211 0.000 1.145 307 Y CA 1.306 59.285 58.100 -0.201 0.000 1.203 307 Y CB 0.086 38.283 38.460 -0.439 0.000 0.984 307 Y HN 0.313 nan 8.280 nan 0.000 0.533 308 Y N -1.518 118.893 120.300 0.185 0.000 2.458 308 Y HA 0.134 4.700 4.550 0.027 0.000 0.256 308 Y C 1.759 177.688 175.900 0.048 0.000 1.159 308 Y CA -0.163 58.030 58.100 0.155 0.000 1.261 308 Y CB -0.097 38.494 38.460 0.219 0.000 1.119 308 Y HN 0.005 nan 8.280 nan 0.000 0.524 309 L N -0.642 120.671 121.223 0.149 0.000 2.083 309 L HA -0.144 4.212 4.340 0.027 0.000 0.209 309 L C 2.517 179.415 176.870 0.046 0.000 1.083 309 L CA 1.574 56.468 54.840 0.090 0.000 0.752 309 L CB -0.828 41.267 42.059 0.060 0.000 0.899 309 L HN 0.390 nan 8.230 nan 0.000 0.433 310 G N -0.351 108.455 108.800 0.010 0.000 2.394 310 G HA2 -0.275 3.701 3.960 0.027 0.000 0.215 310 G HA3 -0.275 3.701 3.960 0.027 0.000 0.215 310 G C 1.467 176.280 174.900 -0.144 0.000 1.165 310 G CA 0.685 45.753 45.100 -0.053 0.000 0.784 310 G HN 0.312 nan 8.290 nan 0.000 0.535 311 E N 0.774 120.859 120.200 -0.192 0.000 2.077 311 E HA -0.080 4.286 4.350 0.027 0.000 0.193 311 E C 2.379 178.909 176.600 -0.117 0.000 0.989 311 E CA 0.791 57.012 56.400 -0.298 0.000 0.800 311 E CB -0.384 28.983 29.700 -0.555 0.000 0.746 311 E HN 0.508 nan 8.360 nan 0.000 0.452 312 I N 0.065 120.628 120.570 -0.012 0.000 2.127 312 I HA -0.340 3.846 4.170 0.027 0.000 0.241 312 I C 2.548 178.619 176.117 -0.076 0.000 1.075 312 I CA 1.525 62.840 61.300 0.025 0.000 1.334 312 I CB -0.342 37.711 38.000 0.088 0.000 1.040 312 I HN 0.221 nan 8.210 nan 0.000 0.405 313 M N -0.417 119.131 119.600 -0.087 0.000 2.159 313 M HA -0.227 4.269 4.480 0.027 0.000 0.263 313 M C 2.513 178.772 176.300 -0.069 0.000 1.063 313 M CA 1.606 56.850 55.300 -0.094 0.000 1.110 313 M CB -0.549 32.042 32.600 -0.014 0.000 1.374 313 M HN 0.200 nan 8.290 nan 0.000 0.411 314 R N 1.097 121.546 120.500 -0.084 0.000 2.073 314 R HA -0.116 4.240 4.340 0.027 0.000 0.234 314 R C 2.047 178.332 176.300 -0.025 0.000 1.134 314 R CA 1.363 57.422 56.100 -0.069 0.000 0.952 314 R CB -0.275 29.931 30.300 -0.156 0.000 0.850 314 R HN 0.342 nan 8.270 nan 0.000 0.433 315 L N 0.257 121.459 121.223 -0.035 0.000 2.046 315 L HA -0.187 4.169 4.340 0.027 0.000 0.208 315 L C 2.499 179.354 176.870 -0.026 0.000 1.077 315 L CA 1.078 55.945 54.840 0.045 0.000 0.747 315 L CB -0.424 41.725 42.059 0.151 0.000 0.896 315 L HN 0.092 nan 8.230 nan 0.000 0.432 316 V N 0.211 119.942 119.914 -0.305 0.000 2.261 316 V HA -0.306 3.830 4.120 0.027 0.000 0.246 316 V C 2.412 178.432 176.094 -0.123 0.000 1.047 316 V CA 1.852 63.870 62.300 -0.470 0.000 1.015 316 V CB -0.448 31.065 31.823 -0.517 0.000 0.642 316 V HN 0.341 nan 8.190 nan 0.000 0.446 317 L N -0.889 120.303 121.223 -0.051 0.000 2.079 317 L HA -0.211 4.145 4.340 0.027 0.000 0.210 317 L C 2.466 179.391 176.870 0.091 0.000 1.081 317 L CA 1.227 56.074 54.840 0.011 0.000 0.752 317 L CB -0.656 41.506 42.059 0.172 0.000 0.896 317 L HN 0.328 nan 8.230 nan 0.000 0.433 318 L N 0.229 121.534 121.223 0.136 0.000 2.046 318 L HA -0.238 4.118 4.340 0.027 0.000 0.208 318 L C 2.120 179.121 176.870 0.219 0.000 1.077 318 L CA 1.893 56.850 54.840 0.195 0.000 0.747 318 L CB -0.594 41.549 42.059 0.140 0.000 0.896 318 L HN 0.209 nan 8.230 nan 0.000 0.432 319 D N -0.846 119.668 120.400 0.189 0.000 2.117 319 D HA -0.206 4.450 4.640 0.027 0.000 0.197 319 D C 2.234 178.645 176.300 0.184 0.000 0.987 319 D CA 1.511 55.639 54.000 0.212 0.000 0.829 319 D CB -0.105 40.892 40.800 0.328 0.000 0.961 319 D HN 0.388 nan 8.370 nan 0.000 0.460 320 L N -0.568 120.746 121.223 0.152 0.000 2.093 320 L HA -0.165 4.191 4.340 0.027 0.000 0.208 320 L C 2.352 179.290 176.870 0.113 0.000 1.085 320 L CA 1.041 55.989 54.840 0.180 0.000 0.755 320 L CB -0.607 41.474 42.059 0.036 0.000 0.904 320 L HN 0.163 nan 8.230 nan 0.000 0.435 321 Y N 1.259 121.538 120.300 -0.034 0.000 2.097 321 Y HA -0.363 4.203 4.550 0.027 0.000 0.282 321 Y C 2.284 178.193 175.900 0.014 0.000 1.152 321 Y CA 2.133 60.228 58.100 -0.008 0.000 1.136 321 Y CB -0.384 38.133 38.460 0.094 0.000 0.975 321 Y HN 0.292 nan 8.280 nan 0.000 0.498 322 D N -0.899 119.490 120.400 -0.018 0.000 2.182 322 D HA -0.162 4.495 4.640 0.027 0.000 0.201 322 D C 1.734 177.925 176.300 -0.182 0.000 0.986 322 D CA 1.707 55.648 54.000 -0.099 0.000 0.847 322 D CB -0.170 40.681 40.800 0.084 0.000 0.942 322 D HN 0.331 nan 8.370 nan 0.000 0.467 323 S N -1.553 114.062 115.700 -0.141 0.000 2.593 323 S HA 0.302 4.789 4.470 0.027 0.000 0.217 323 S C 1.474 175.752 174.600 -0.537 0.000 0.966 323 S CA 0.474 58.532 58.200 -0.237 0.000 0.914 323 S CB 0.719 63.891 63.200 -0.047 0.000 0.776 323 S HN 0.574 nan 8.310 nan 0.000 0.523 324 G N 0.516 109.026 108.800 -0.483 0.000 2.159 324 G HA2 -0.238 3.738 3.960 0.027 0.000 0.227 324 G HA3 -0.238 3.738 3.960 0.027 0.000 0.227 324 G C 0.467 175.108 174.900 -0.431 0.000 0.986 324 G CA 0.019 44.824 45.100 -0.492 0.000 0.651 324 G HN 0.509 nan 8.290 nan 0.000 0.523 325 F N 0.767 120.645 119.950 -0.120 0.000 2.387 325 F HA 0.455 4.998 4.527 0.027 0.000 0.294 325 F C 1.698 177.427 175.800 -0.117 0.000 1.093 325 F CA 1.025 58.962 58.000 -0.104 0.000 1.420 325 F CB 0.152 39.091 39.000 -0.101 0.000 1.086 325 F HN 0.475 nan 8.300 nan 0.000 0.531 326 I N -6.361 114.212 120.570 0.006 0.000 3.095 326 I HA 0.409 4.596 4.170 0.027 0.000 0.310 326 I C -0.733 175.420 176.117 0.060 0.000 1.196 326 I CA -1.226 60.008 61.300 -0.110 0.000 0.985 326 I CB 1.952 39.655 38.000 -0.494 0.000 1.250 326 I HN -0.122 nan 8.210 nan 0.000 0.446 327 F N 0.315 120.360 119.950 0.158 0.000 3.080 327 F HA -0.181 4.362 4.527 0.027 0.000 0.292 327 F C 0.302 176.253 175.800 0.252 0.000 0.891 327 F CA 0.063 58.174 58.000 0.185 0.000 1.086 327 F CB -2.366 36.751 39.000 0.194 0.000 1.095 327 F HN 0.604 nan 8.300 nan 0.000 0.633 328 K N 0.461 121.050 120.400 0.316 0.000 2.401 328 K HA 0.237 4.573 4.320 0.027 0.000 0.278 328 K C 1.002 177.718 176.600 0.193 0.000 1.018 328 K CA 0.405 56.823 56.287 0.218 0.000 0.981 328 K CB 0.283 32.841 32.500 0.096 0.000 0.933 328 K HN 0.202 nan 8.250 nan 0.000 0.477 329 D N 0.550 121.061 120.400 0.186 0.000 3.046 329 D HA -0.169 4.487 4.640 0.027 0.000 0.210 329 D C -0.542 175.828 176.300 0.116 0.000 1.124 329 D CA 1.239 55.317 54.000 0.131 0.000 0.986 329 D CB -0.192 40.657 40.800 0.080 0.000 1.118 329 D HN 0.428 nan 8.370 nan 0.000 0.416 330 Q N 0.503 120.394 119.800 0.151 0.000 2.260 330 Q HA 0.327 4.684 4.340 0.027 0.000 0.238 330 Q C -0.244 175.740 176.000 -0.025 0.000 0.948 330 Q CA -0.276 55.553 55.803 0.043 0.000 0.895 330 Q CB 0.882 29.616 28.738 -0.007 0.000 1.218 330 Q HN 0.305 nan 8.270 nan 0.000 0.470 331 D N 1.336 121.696 120.400 -0.067 0.000 2.336 331 D HA 0.125 4.781 4.640 0.027 0.000 0.249 331 D C 0.418 176.625 176.300 -0.155 0.000 1.213 331 D CA -0.230 53.718 54.000 -0.087 0.000 0.870 331 D CB 0.021 40.786 40.800 -0.060 0.000 1.076 331 D HN 0.544 nan 8.370 nan 0.000 0.483 332 I N 0.935 121.382 120.570 -0.205 0.000 3.884 332 I HA 0.160 4.346 4.170 0.027 0.000 0.330 332 I C 1.224 177.257 176.117 -0.140 0.000 1.451 332 I CA -0.378 60.777 61.300 -0.241 0.000 1.165 332 I CB 0.082 37.802 38.000 -0.468 0.000 1.097 332 I HN 0.176 nan 8.210 nan 0.000 0.404 333 S N 0.505 116.146 115.700 -0.098 0.000 2.481 333 S HA 0.037 4.523 4.470 0.027 0.000 0.231 333 S C 1.714 176.277 174.600 -0.061 0.000 0.996 333 S CA 0.382 58.545 58.200 -0.063 0.000 0.942 333 S CB -0.261 62.914 63.200 -0.041 0.000 0.768 333 S HN 0.566 nan 8.310 nan 0.000 0.520 334 K N 0.313 120.665 120.400 -0.080 0.000 2.202 334 K HA 0.249 4.585 4.320 0.027 0.000 0.201 334 K C 1.904 178.443 176.600 -0.101 0.000 1.051 334 K CA 0.403 56.640 56.287 -0.084 0.000 0.977 334 K CB -0.424 32.021 32.500 -0.091 0.000 0.792 334 K HN 0.269 nan 8.250 nan 0.000 0.469 335 L N 2.939 124.096 121.223 -0.110 0.000 2.127 335 L HA -0.199 4.157 4.340 0.027 0.000 0.211 335 L C 2.144 178.974 176.870 -0.067 0.000 1.089 335 L CA 1.840 56.624 54.840 -0.094 0.000 0.757 335 L CB -0.378 41.650 42.059 -0.051 0.000 0.899 335 L HN 0.123 nan 8.230 nan 0.000 0.434 336 K N -0.513 119.853 120.400 -0.056 0.000 2.365 336 K HA -0.076 4.260 4.320 0.027 0.000 0.199 336 K C 0.169 176.754 176.600 -0.026 0.000 1.045 336 K CA 0.497 56.768 56.287 -0.026 0.000 0.962 336 K CB -0.391 32.100 32.500 -0.014 0.000 0.759 336 K HN 0.374 nan 8.250 nan 0.000 0.469 337 E N 1.852 122.026 120.200 -0.043 0.000 2.257 337 E HA 0.204 4.570 4.350 0.027 0.000 0.278 337 E C -0.530 176.044 176.600 -0.043 0.000 1.049 337 E CA -0.518 55.865 56.400 -0.030 0.000 0.876 337 E CB 1.017 30.699 29.700 -0.031 0.000 1.035 337 E HN 0.356 nan 8.360 nan 0.000 0.419 338 A N 3.390 126.207 122.820 -0.004 0.000 2.531 338 A HA -0.026 4.310 4.320 0.027 0.000 0.236 338 A C -0.225 177.382 177.584 0.039 0.000 1.062 338 A CA 0.153 52.179 52.037 -0.018 0.000 0.760 338 A CB -0.361 18.701 19.000 0.103 0.000 0.995 338 A HN 0.851 nan 8.150 nan 0.000 0.501 339 Y N -0.435 119.828 120.300 -0.061 0.000 4.753 339 Y HA -0.250 4.316 4.550 0.027 0.000 0.232 339 Y C 1.617 177.431 175.900 -0.143 0.000 1.029 339 Y CA 0.988 59.018 58.100 -0.117 0.000 1.996 339 Y CB -2.089 36.313 38.460 -0.096 0.000 1.602 339 Y HN 0.450 nan 8.280 nan 0.000 0.621 340 V N 0.199 120.049 119.914 -0.106 0.000 2.490 340 V HA -0.207 3.929 4.120 0.027 0.000 0.250 340 V C 1.285 177.199 176.094 -0.300 0.000 1.061 340 V CA 2.207 64.416 62.300 -0.151 0.000 1.064 340 V CB -0.145 31.577 31.823 -0.168 0.000 0.670 340 V HN 0.327 nan 8.190 nan 0.000 0.461 341 M N 1.941 121.276 119.600 -0.441 0.000 2.111 341 M HA 0.264 4.760 4.480 0.027 0.000 0.351 341 M C -0.101 176.032 176.300 -0.280 0.000 1.214 341 M CA -0.374 54.496 55.300 -0.717 0.000 1.120 341 M CB 0.716 32.824 32.600 -0.821 0.000 1.443 341 M HN 0.395 nan 8.290 nan 0.000 0.429 342 D N 1.825 122.200 120.400 -0.041 0.000 2.440 342 D HA 0.133 4.789 4.640 0.027 0.000 0.269 342 D C 0.571 176.935 176.300 0.106 0.000 1.249 342 D CA -0.278 53.731 54.000 0.014 0.000 1.055 342 D CB 0.378 41.204 40.800 0.042 0.000 1.104 342 D HN 0.424 nan 8.370 nan 0.000 0.561 343 T N -0.705 113.889 114.554 0.067 0.000 2.929 343 T HA -0.162 4.204 4.350 0.027 0.000 0.271 343 T C 1.863 176.664 174.700 0.168 0.000 1.085 343 T CA 1.650 63.828 62.100 0.129 0.000 1.125 343 T CB -0.463 68.474 68.868 0.116 0.000 0.874 343 T HN 0.590 nan 8.240 nan 0.000 0.494 344 S N 0.649 116.423 115.700 0.124 0.000 2.442 344 S HA -0.156 4.330 4.470 0.027 0.000 0.236 344 S C 1.681 176.280 174.600 -0.001 0.000 1.007 344 S CA 0.607 58.828 58.200 0.035 0.000 0.965 344 S CB -0.720 62.458 63.200 -0.035 0.000 0.773 344 S HN 0.527 nan 8.310 nan 0.000 0.504 345 Y N 2.939 123.237 120.300 -0.003 0.000 2.092 345 Y HA 0.071 4.637 4.550 0.027 0.000 0.282 345 Y C -0.137 175.793 175.900 0.051 0.000 1.126 345 Y CA 1.225 59.326 58.100 0.002 0.000 1.111 345 Y CB -1.724 36.713 38.460 -0.038 0.000 0.987 345 Y HN 0.288 nan 8.280 nan 0.000 0.489 346 P HA -0.151 nan 4.420 nan 0.000 0.218 346 P C 1.766 179.098 177.300 0.054 0.000 1.149 346 P CA 1.897 65.124 63.100 0.212 0.000 0.817 346 P CB 0.014 31.903 31.700 0.314 0.000 0.785 347 S N 0.009 115.695 115.700 -0.023 0.000 2.348 347 S HA -0.146 4.340 4.470 0.027 0.000 0.221 347 S C 1.912 176.389 174.600 -0.204 0.000 1.033 347 S CA 1.453 59.456 58.200 -0.327 0.000 1.010 347 S CB -0.550 62.554 63.200 -0.159 0.000 0.891 347 S HN 0.114 nan 8.310 nan 0.000 0.442 348 K N 0.342 120.677 120.400 -0.108 0.000 2.097 348 K HA 0.005 4.341 4.320 0.027 0.000 0.206 348 K C 2.044 178.621 176.600 -0.039 0.000 1.049 348 K CA 1.497 57.732 56.287 -0.086 0.000 0.933 348 K CB -0.321 32.111 32.500 -0.113 0.000 0.717 348 K HN 0.424 nan 8.250 nan 0.000 0.442 349 I N 1.410 121.982 120.570 0.004 0.000 2.202 349 I HA -0.236 3.950 4.170 0.027 0.000 0.242 349 I C 2.205 178.328 176.117 0.009 0.000 1.091 349 I CA 1.310 62.640 61.300 0.050 0.000 1.368 349 I CB -0.209 37.865 38.000 0.123 0.000 1.058 349 I HN 0.177 nan 8.210 nan 0.000 0.410 350 E N 0.378 120.556 120.200 -0.036 0.000 2.153 350 E HA -0.262 4.105 4.350 0.027 0.000 0.194 350 E C 1.296 177.850 176.600 -0.075 0.000 0.988 350 E CA 1.306 57.672 56.400 -0.058 0.000 0.811 350 E CB -0.122 29.515 29.700 -0.105 0.000 0.746 350 E HN 0.422 nan 8.360 nan 0.000 0.466 351 D N 0.817 121.158 120.400 -0.098 0.000 2.347 351 D HA -0.079 4.577 4.640 0.027 0.000 0.215 351 D C 0.135 176.397 176.300 -0.063 0.000 0.976 351 D CA 0.200 54.146 54.000 -0.089 0.000 0.884 351 D CB 0.028 40.767 40.800 -0.102 0.000 0.915 351 D HN -0.069 nan 8.370 nan 0.000 0.526 352 D N 0.175 120.562 120.400 -0.021 0.000 2.426 352 D HA -0.052 4.604 4.640 0.027 0.000 0.261 352 D C -1.614 174.659 176.300 -0.044 0.000 1.245 352 D CA -0.981 53.036 54.000 0.028 0.000 0.917 352 D CB 1.245 42.098 40.800 0.089 0.000 1.123 352 D HN 0.170 nan 8.370 nan 0.000 0.508 353 P HA 0.095 nan 4.420 nan 0.000 0.261 353 P C -0.202 176.893 177.300 -0.341 0.000 1.268 353 P CA -0.198 62.716 63.100 -0.309 0.000 0.833 353 P CB 0.005 31.432 31.700 -0.454 0.000 1.231 354 F N 0.926 120.868 119.950 -0.013 0.000 2.394 354 F HA 0.242 4.786 4.527 0.027 0.000 0.340 354 F C 2.182 177.976 175.800 -0.009 0.000 1.105 354 F CA -0.551 57.443 58.000 -0.010 0.000 1.124 354 F CB 0.994 39.989 39.000 -0.009 0.000 1.145 354 F HN -0.139 nan 8.300 nan 0.000 0.505 355 E N 2.105 122.405 120.200 0.167 0.000 2.070 355 E HA -0.276 4.090 4.350 0.027 0.000 0.197 355 E C 0.633 177.288 176.600 0.092 0.000 1.004 355 E CA 2.030 58.486 56.400 0.094 0.000 0.805 355 E CB -0.137 29.606 29.700 0.072 0.000 0.744 355 E HN 0.799 nan 8.360 nan 0.000 0.451 356 N N 0.382 119.148 118.700 0.110 0.000 2.313 356 N HA 0.168 4.924 4.740 0.027 0.000 0.207 356 N C -0.534 175.012 175.510 0.060 0.000 1.141 356 N CA -0.000 53.085 53.050 0.060 0.000 0.830 356 N CB 0.272 38.775 38.487 0.025 0.000 1.008 356 N HN 0.110 nan 8.380 nan 0.000 0.481 357 L N 0.470 121.770 121.223 0.128 0.000 3.713 357 L HA -0.256 4.101 4.340 0.027 0.000 0.499 357 L C 1.129 178.041 176.870 0.070 0.000 1.281 357 L CA -0.064 54.852 54.840 0.127 0.000 0.796 357 L CB -0.976 41.123 42.059 0.066 0.000 1.535 357 L HN 0.229 nan 8.230 nan 0.000 0.851 358 E N 0.261 120.461 120.200 0.001 0.000 2.204 358 E HA -0.141 4.226 4.350 0.027 0.000 0.194 358 E C 1.517 178.063 176.600 -0.091 0.000 0.989 358 E CA 1.450 57.727 56.400 -0.205 0.000 0.824 358 E CB 0.191 29.462 29.700 -0.715 0.000 0.756 358 E HN 0.532 nan 8.360 nan 0.000 0.477 359 D N -1.118 119.331 120.400 0.083 0.000 2.183 359 D HA -0.080 4.576 4.640 0.027 0.000 0.203 359 D C 1.612 177.959 176.300 0.078 0.000 0.969 359 D CA 1.275 55.334 54.000 0.098 0.000 0.842 359 D CB -0.285 40.615 40.800 0.167 0.000 0.957 359 D HN 0.165 nan 8.370 nan 0.000 0.484 360 T N 0.380 114.996 114.554 0.104 0.000 2.812 360 T HA -0.145 4.221 4.350 0.027 0.000 0.264 360 T C 1.487 176.294 174.700 0.178 0.000 1.042 360 T CA 1.266 63.459 62.100 0.155 0.000 1.140 360 T CB -0.193 68.736 68.868 0.102 0.000 0.870 360 T HN 0.079 nan 8.240 nan 0.000 0.445 361 D N 1.285 121.728 120.400 0.072 0.000 2.097 361 D HA -0.123 4.533 4.640 0.027 0.000 0.195 361 D C 1.789 178.129 176.300 0.066 0.000 0.989 361 D CA 1.098 55.125 54.000 0.046 0.000 0.827 361 D CB -0.276 40.514 40.800 -0.018 0.000 0.966 361 D HN 0.172 nan 8.370 nan 0.000 0.456 362 D N -0.258 120.157 120.400 0.024 0.000 2.104 362 D HA -0.153 4.504 4.640 0.027 0.000 0.194 362 D C 2.116 178.428 176.300 0.019 0.000 0.994 362 D CA 0.476 54.478 54.000 0.003 0.000 0.830 362 D CB -0.493 40.289 40.800 -0.030 0.000 0.959 362 D HN 0.211 nan 8.370 nan 0.000 0.452 363 L N -0.222 121.022 121.223 0.035 0.000 2.012 363 L HA -0.151 4.205 4.340 0.027 0.000 0.210 363 L C 2.122 178.992 176.870 -0.001 0.000 1.073 363 L CA 1.524 56.339 54.840 -0.042 0.000 0.748 363 L CB -0.595 41.419 42.059 -0.074 0.000 0.891 363 L HN -0.079 nan 8.230 nan 0.000 0.431 364 F N -0.396 119.558 119.950 0.006 0.000 2.163 364 F HA -0.118 4.426 4.527 0.027 0.000 0.297 364 F C 2.522 178.285 175.800 -0.062 0.000 1.094 364 F CA 1.430 59.423 58.000 -0.011 0.000 1.290 364 F CB -0.469 38.495 39.000 -0.061 0.000 1.017 364 F HN 0.008 nan 8.300 nan 0.000 0.483 365 K N -0.237 120.233 120.400 0.116 0.000 1.984 365 K HA -0.140 4.196 4.320 0.027 0.000 0.209 365 K C 2.041 178.637 176.600 -0.006 0.000 1.046 365 K CA 2.014 58.318 56.287 0.028 0.000 0.934 365 K CB -0.386 32.122 32.500 0.013 0.000 0.717 365 K HN 0.131 nan 8.250 nan 0.000 0.438 366 T N 1.336 115.884 114.554 -0.011 0.000 2.622 366 T HA -0.108 4.258 4.350 0.027 0.000 0.266 366 T C 1.548 176.229 174.700 -0.032 0.000 1.047 366 T CA 1.621 63.706 62.100 -0.025 0.000 1.159 366 T CB -0.285 68.564 68.868 -0.032 0.000 0.863 366 T HN 0.233 nan 8.240 nan 0.000 0.422 367 N N 0.620 119.297 118.700 -0.038 0.000 2.333 367 N HA 0.170 4.926 4.740 0.027 0.000 0.178 367 N C 1.506 176.985 175.510 -0.052 0.000 1.018 367 N CA 0.585 53.618 53.050 -0.027 0.000 0.882 367 N CB -0.006 38.493 38.487 0.020 0.000 0.984 367 N HN 0.326 nan 8.380 nan 0.000 0.434 368 L N -0.437 120.732 121.223 -0.089 0.000 2.731 368 L HA 0.188 4.544 4.340 0.027 0.000 0.240 368 L C 0.153 176.963 176.870 -0.101 0.000 1.120 368 L CA -0.050 54.712 54.840 -0.130 0.000 0.913 368 L CB 0.071 41.988 42.059 -0.236 0.000 1.213 368 L HN 0.041 nan 8.230 nan 0.000 0.515 369 N N 1.095 119.754 118.700 -0.069 0.000 2.741 369 N HA -0.227 4.530 4.740 0.027 0.000 0.250 369 N C -0.511 174.951 175.510 -0.080 0.000 1.115 369 N CA 0.543 53.557 53.050 -0.060 0.000 0.724 369 N CB -1.198 37.256 38.487 -0.055 0.000 1.090 369 N HN 0.342 nan 8.380 nan 0.000 0.558 370 I N 0.529 121.044 120.570 -0.092 0.000 2.354 370 I HA 0.227 4.413 4.170 0.027 0.000 0.292 370 I C 0.452 176.505 176.117 -0.106 0.000 0.989 370 I CA -0.716 60.480 61.300 -0.173 0.000 1.188 370 I CB 1.451 39.232 38.000 -0.366 0.000 1.342 370 I HN 0.118 nan 8.210 nan 0.000 0.457 371 E N 4.232 124.377 120.200 -0.092 0.000 2.200 371 E HA 0.291 4.657 4.350 0.027 0.000 0.283 371 E C -0.416 176.159 176.600 -0.041 0.000 1.015 371 E CA -0.310 56.063 56.400 -0.045 0.000 0.819 371 E CB 1.199 30.888 29.700 -0.018 0.000 1.081 371 E HN 0.625 nan 8.360 nan 0.000 0.397 372 T N -0.071 114.466 114.554 -0.028 0.000 2.918 372 T HA 0.509 4.875 4.350 0.027 0.000 0.286 372 T C 0.279 174.993 174.700 0.023 0.000 1.026 372 T CA -1.066 61.040 62.100 0.010 0.000 1.031 372 T CB 1.469 70.299 68.868 -0.064 0.000 1.046 372 T HN 0.404 nan 8.240 nan 0.000 0.479 373 T N -0.446 114.137 114.554 0.048 0.000 2.874 373 T HA 0.343 4.709 4.350 0.027 0.000 0.281 373 T C 1.637 176.339 174.700 0.004 0.000 0.994 373 T CA -0.654 61.460 62.100 0.024 0.000 1.015 373 T CB 0.746 69.632 68.868 0.031 0.000 1.028 373 T HN 0.427 nan 8.240 nan 0.000 0.523 374 V N 1.983 121.896 119.914 -0.001 0.000 2.332 374 V HA -0.194 3.942 4.120 0.027 0.000 0.248 374 V C 2.957 179.044 176.094 -0.011 0.000 1.055 374 V CA 2.065 64.361 62.300 -0.007 0.000 1.038 374 V CB -1.527 30.295 31.823 -0.002 0.000 0.651 374 V HN 0.912 nan 8.190 nan 0.000 0.450 375 V N -0.876 119.033 119.914 -0.009 0.000 2.407 375 V HA -0.250 3.886 4.120 0.027 0.000 0.248 375 V C 2.179 178.254 176.094 -0.033 0.000 1.055 375 V CA 2.172 64.460 62.300 -0.020 0.000 1.049 375 V CB -0.911 30.902 31.823 -0.017 0.000 0.662 375 V HN 0.580 nan 8.190 nan 0.000 0.455 376 E N 0.462 120.649 120.200 -0.021 0.000 2.077 376 E HA -0.169 4.197 4.350 0.027 0.000 0.193 376 E C 2.473 179.033 176.600 -0.067 0.000 0.989 376 E CA 1.553 57.930 56.400 -0.038 0.000 0.800 376 E CB -0.225 29.496 29.700 0.034 0.000 0.746 376 E HN 0.609 nan 8.360 nan 0.000 0.452 377 R N 0.922 121.386 120.500 -0.060 0.000 2.092 377 R HA -0.092 4.264 4.340 0.027 0.000 0.231 377 R C 2.226 178.497 176.300 -0.048 0.000 1.119 377 R CA 1.049 57.103 56.100 -0.076 0.000 0.970 377 R CB -0.169 30.101 30.300 -0.051 0.000 0.864 377 R HN 0.056 nan 8.270 nan 0.000 0.440 378 K N 1.012 121.390 120.400 -0.036 0.000 2.032 378 K HA -0.154 4.182 4.320 0.027 0.000 0.209 378 K C 2.174 178.745 176.600 -0.048 0.000 1.048 378 K CA 1.264 57.532 56.287 -0.032 0.000 0.927 378 K CB -0.313 32.170 32.500 -0.029 0.000 0.712 378 K HN 0.115 nan 8.250 nan 0.000 0.441 379 L N 1.179 122.361 121.223 -0.068 0.000 2.042 379 L HA -0.222 4.134 4.340 0.027 0.000 0.210 379 L C 2.109 178.932 176.870 -0.079 0.000 1.076 379 L CA 1.452 56.240 54.840 -0.086 0.000 0.749 379 L CB -0.167 41.824 42.059 -0.114 0.000 0.893 379 L HN 0.197 nan 8.230 nan 0.000 0.432 380 I N -0.435 120.087 120.570 -0.079 0.000 2.226 380 I HA -0.296 3.890 4.170 0.027 0.000 0.245 380 I C 2.737 178.846 176.117 -0.014 0.000 1.100 380 I CA 1.197 62.464 61.300 -0.055 0.000 1.374 380 I CB -0.305 37.627 38.000 -0.114 0.000 1.057 380 I HN 0.299 nan 8.210 nan 0.000 0.413 381 R N 1.756 122.249 120.500 -0.012 0.000 2.073 381 R HA -0.216 4.140 4.340 0.027 0.000 0.234 381 R C 2.133 178.430 176.300 -0.004 0.000 1.134 381 R CA 1.778 57.882 56.100 0.007 0.000 0.952 381 R CB -0.458 29.846 30.300 0.007 0.000 0.850 381 R HN 0.042 nan 8.270 nan 0.000 0.433 382 K N 0.184 120.571 120.400 -0.021 0.000 2.103 382 K HA -0.115 4.221 4.320 0.027 0.000 0.207 382 K C 1.858 178.428 176.600 -0.050 0.000 1.048 382 K CA 1.559 57.830 56.287 -0.026 0.000 0.930 382 K CB -0.686 31.794 32.500 -0.034 0.000 0.716 382 K HN 0.264 nan 8.250 nan 0.000 0.444 383 L N 0.228 121.405 121.223 -0.077 0.000 2.046 383 L HA 0.017 4.373 4.340 0.027 0.000 0.208 383 L C 2.082 178.871 176.870 -0.135 0.000 1.077 383 L CA 2.181 56.933 54.840 -0.146 0.000 0.747 383 L CB -1.085 40.886 42.059 -0.147 0.000 0.896 383 L HN 0.210 nan 8.230 nan 0.000 0.432 384 A N -0.714 122.085 122.820 -0.034 0.000 1.877 384 A HA -0.239 4.097 4.320 0.027 0.000 0.216 384 A C 2.178 179.801 177.584 0.065 0.000 1.186 384 A CA 1.873 53.934 52.037 0.039 0.000 0.620 384 A CB -0.687 18.365 19.000 0.087 0.000 0.822 384 A HN 0.608 nan 8.150 nan 0.000 0.443 385 E N -0.233 119.992 120.200 0.042 0.000 2.058 385 E HA -0.171 4.195 4.350 0.027 0.000 0.194 385 E C 1.984 178.601 176.600 0.028 0.000 0.997 385 E CA 1.238 57.673 56.400 0.059 0.000 0.801 385 E CB -0.316 29.406 29.700 0.036 0.000 0.746 385 E HN 0.618 nan 8.360 nan 0.000 0.450 386 L N 0.391 121.592 121.223 -0.036 0.000 2.012 386 L HA -0.229 4.127 4.340 0.027 0.000 0.210 386 L C 2.484 179.295 176.870 -0.098 0.000 1.073 386 L CA 0.951 55.751 54.840 -0.067 0.000 0.748 386 L CB -0.443 41.523 42.059 -0.154 0.000 0.891 386 L HN 0.080 nan 8.230 nan 0.000 0.431 387 V N -0.099 119.699 119.914 -0.193 0.000 2.307 387 V HA -0.198 3.938 4.120 0.027 0.000 0.245 387 V C 2.580 178.658 176.094 -0.026 0.000 1.045 387 V CA 2.001 64.208 62.300 -0.156 0.000 1.024 387 V CB -1.190 30.517 31.823 -0.194 0.000 0.651 387 V HN 0.579 nan 8.190 nan 0.000 0.449 388 G N -0.516 108.289 108.800 0.008 0.000 2.421 388 G HA2 -0.232 3.745 3.960 0.027 0.000 0.216 388 G HA3 -0.232 3.745 3.960 0.027 0.000 0.216 388 G C 1.705 176.609 174.900 0.007 0.000 1.171 388 G CA 1.535 46.613 45.100 -0.036 0.000 0.775 388 G HN 0.467 nan 8.290 nan 0.000 0.543 389 T N 0.108 114.686 114.554 0.040 0.000 2.777 389 T HA -0.069 4.297 4.350 0.027 0.000 0.266 389 T C 2.304 177.019 174.700 0.026 0.000 1.040 389 T CA 1.234 63.347 62.100 0.021 0.000 1.141 389 T CB -0.096 68.794 68.868 0.036 0.000 0.868 389 T HN 0.316 nan 8.240 nan 0.000 0.444 390 R N 1.061 121.597 120.500 0.060 0.000 2.083 390 R HA -0.074 4.282 4.340 0.027 0.000 0.237 390 R C 2.638 178.987 176.300 0.081 0.000 1.137 390 R CA 1.527 57.685 56.100 0.097 0.000 0.951 390 R CB -0.551 29.855 30.300 0.177 0.000 0.851 390 R HN 0.353 nan 8.270 nan 0.000 0.434 391 A N 0.780 123.639 122.820 0.065 0.000 1.892 391 A HA -0.209 4.127 4.320 0.027 0.000 0.218 391 A C 2.393 180.032 177.584 0.092 0.000 1.188 391 A CA 2.093 54.171 52.037 0.069 0.000 0.631 391 A CB -0.985 18.047 19.000 0.052 0.000 0.822 391 A HN 0.596 nan 8.150 nan 0.000 0.447 392 A N -0.370 122.472 122.820 0.037 0.000 1.873 392 A HA -0.149 4.188 4.320 0.027 0.000 0.215 392 A C 2.218 179.794 177.584 -0.013 0.000 1.186 392 A CA 1.539 53.518 52.037 -0.097 0.000 0.616 392 A CB -0.494 18.231 19.000 -0.458 0.000 0.823 392 A HN 0.570 nan 8.150 nan 0.000 0.442 393 R N -0.358 120.146 120.500 0.007 0.000 2.096 393 R HA -0.111 4.245 4.340 0.027 0.000 0.240 393 R C 2.017 178.375 176.300 0.097 0.000 1.139 393 R CA 1.670 57.795 56.100 0.041 0.000 0.952 393 R CB -0.635 29.688 30.300 0.038 0.000 0.854 393 R HN 0.512 nan 8.270 nan 0.000 0.436 394 L N -0.189 121.114 121.223 0.132 0.000 2.141 394 L HA -0.133 4.223 4.340 0.027 0.000 0.209 394 L C 2.296 179.359 176.870 0.323 0.000 1.094 394 L CA 1.173 56.156 54.840 0.238 0.000 0.763 394 L CB -0.580 41.616 42.059 0.229 0.000 0.908 394 L HN 0.210 nan 8.230 nan 0.000 0.437 395 T N -0.286 114.386 114.554 0.196 0.000 2.833 395 T HA -0.133 4.233 4.350 0.027 0.000 0.269 395 T C 1.834 176.672 174.700 0.231 0.000 1.054 395 T CA 1.616 63.858 62.100 0.237 0.000 1.135 395 T CB -0.136 68.874 68.868 0.237 0.000 0.869 395 T HN 0.369 nan 8.240 nan 0.000 0.466 396 V N -0.996 119.011 119.914 0.155 0.000 3.129 396 V HA -0.001 4.135 4.120 0.027 0.000 0.259 396 V C 2.352 178.462 176.094 0.028 0.000 1.116 396 V CA 0.530 62.889 62.300 0.100 0.000 1.127 396 V CB -1.503 30.375 31.823 0.093 0.000 0.742 396 V HN 0.494 nan 8.190 nan 0.000 0.474 397 C N 1.981 121.309 119.300 0.048 0.000 2.413 397 C HA 0.006 4.482 4.460 0.027 0.000 0.277 397 C C 3.001 177.773 174.990 -0.364 0.000 1.265 397 C CA 1.241 60.230 59.018 -0.048 0.000 1.752 397 C CB -1.826 25.985 27.740 0.118 0.000 1.998 397 C HN 0.710 nan 8.230 nan 0.000 0.489 398 G N 0.225 108.777 108.800 -0.413 0.000 2.402 398 G HA2 -0.114 3.862 3.960 0.027 0.000 0.216 398 G HA3 -0.114 3.862 3.960 0.027 0.000 0.216 398 G C 1.663 176.224 174.900 -0.565 0.000 1.162 398 G CA 1.171 45.635 45.100 -1.059 0.000 0.777 398 G HN 0.400 nan 8.290 nan 0.000 0.539 399 V N 0.839 120.636 119.914 -0.195 0.000 2.295 399 V HA -0.178 3.958 4.120 0.027 0.000 0.246 399 V C 3.021 179.082 176.094 -0.056 0.000 1.049 399 V CA 2.285 64.557 62.300 -0.048 0.000 1.024 399 V CB -0.399 31.468 31.823 0.073 0.000 0.648 399 V HN 0.487 nan 8.190 nan 0.000 0.447 400 S N -0.504 115.156 115.700 -0.066 0.000 2.406 400 S HA -0.085 4.401 4.470 0.027 0.000 0.228 400 S C 2.081 176.609 174.600 -0.120 0.000 1.020 400 S CA 1.339 59.546 58.200 0.012 0.000 0.965 400 S CB -0.216 62.947 63.200 -0.062 0.000 0.798 400 S HN 0.587 nan 8.310 nan 0.000 0.488 401 A N 1.788 124.411 122.820 -0.330 0.000 1.858 401 A HA 0.032 4.368 4.320 0.027 0.000 0.216 401 A C 2.076 179.449 177.584 -0.352 0.000 1.190 401 A CA 1.483 53.280 52.037 -0.399 0.000 0.617 401 A CB -0.878 17.661 19.000 -0.769 0.000 0.827 401 A HN 0.599 nan 8.150 nan 0.000 0.443 402 I N -0.307 120.016 120.570 -0.412 0.000 2.118 402 I HA -0.395 3.791 4.170 0.027 0.000 0.241 402 I C 2.630 178.586 176.117 -0.267 0.000 1.070 402 I CA 1.570 62.615 61.300 -0.426 0.000 1.327 402 I CB -0.674 37.064 38.000 -0.436 0.000 1.034 402 I HN 0.403 nan 8.210 nan 0.000 0.405 403 C N 0.612 119.872 119.300 -0.066 0.000 2.413 403 C HA -0.203 4.273 4.460 0.027 0.000 0.276 403 C C 2.465 177.411 174.990 -0.073 0.000 1.236 403 C CA 1.087 60.136 59.018 0.051 0.000 1.735 403 C CB -1.111 26.745 27.740 0.194 0.000 2.031 403 C HN 0.535 nan 8.230 nan 0.000 0.474 404 D N 0.223 120.598 120.400 -0.041 0.000 2.149 404 D HA -0.093 4.563 4.640 0.027 0.000 0.201 404 D C 2.211 178.445 176.300 -0.110 0.000 0.972 404 D CA 0.853 54.835 54.000 -0.030 0.000 0.835 404 D CB -0.465 40.333 40.800 -0.002 0.000 0.966 404 D HN 0.492 nan 8.370 nan 0.000 0.476 405 K N 0.431 120.731 120.400 -0.167 0.000 2.063 405 K HA -0.111 4.225 4.320 0.027 0.000 0.208 405 K C 1.341 177.816 176.600 -0.207 0.000 1.048 405 K CA 0.976 57.162 56.287 -0.169 0.000 0.928 405 K CB 0.254 32.636 32.500 -0.196 0.000 0.713 405 K HN -0.052 nan 8.250 nan 0.000 0.442 406 R N -0.781 119.493 120.500 -0.376 0.000 2.334 406 R HA 0.078 4.434 4.340 0.027 0.000 0.216 406 R C 0.683 176.680 176.300 -0.504 0.000 0.905 406 R CA 0.727 56.499 56.100 -0.547 0.000 1.064 406 R CB 0.510 30.167 30.300 -1.071 0.000 1.046 406 R HN 0.489 nan 8.270 nan 0.000 0.508 407 G N 1.711 110.339 108.800 -0.287 0.000 2.221 407 G HA2 -0.289 3.687 3.960 0.027 0.000 0.265 407 G HA3 -0.289 3.687 3.960 0.027 0.000 0.265 407 G C -0.613 174.299 174.900 0.020 0.000 1.041 407 G CA 0.017 45.060 45.100 -0.095 0.000 0.807 407 G HN 0.237 nan 8.290 nan 0.000 0.502 408 Y N 0.233 120.544 120.300 0.019 0.000 2.504 408 Y HA 0.363 4.930 4.550 0.028 0.000 0.351 408 Y C 1.650 177.545 175.900 -0.009 0.000 0.988 408 Y CA -1.153 56.950 58.100 0.004 0.000 1.239 408 Y CB 0.820 39.288 38.460 0.014 0.000 1.128 408 Y HN 0.186 nan 8.280 nan 0.000 0.525 409 K N 0.989 121.467 120.400 0.130 0.000 2.228 409 K HA 0.008 4.344 4.320 0.027 0.000 0.202 409 K C 0.410 177.005 176.600 -0.009 0.000 1.051 409 K CA 1.034 57.349 56.287 0.046 0.000 0.960 409 K CB 0.217 32.737 32.500 0.033 0.000 0.743 409 K HN 0.670 nan 8.250 nan 0.000 0.458 410 T N -1.606 112.940 114.554 -0.014 0.000 2.893 410 T HA 0.774 5.140 4.350 0.027 0.000 0.291 410 T C -0.881 173.781 174.700 -0.063 0.000 1.028 410 T CA -1.064 60.993 62.100 -0.070 0.000 0.995 410 T CB 2.358 71.159 68.868 -0.112 0.000 1.051 410 T HN 0.056 nan 8.240 nan 0.000 0.470 411 A N 1.502 124.300 122.820 -0.037 0.000 2.594 411 A HA 0.604 4.940 4.320 0.027 0.000 0.296 411 A C -1.389 176.273 177.584 0.130 0.000 1.056 411 A CA -0.919 51.101 52.037 -0.027 0.000 0.693 411 A CB 0.797 19.807 19.000 0.017 0.000 1.278 411 A HN 1.020 nan 8.150 nan 0.000 0.408 412 H N 1.716 120.752 119.070 -0.056 0.000 2.488 412 H HA 0.472 5.044 4.556 0.026 0.000 0.322 412 H C -0.753 174.571 175.328 -0.007 0.000 1.078 412 H CA -0.710 55.324 56.048 -0.023 0.000 1.260 412 H CB 1.308 31.050 29.762 -0.034 0.000 1.425 412 H HN 0.402 nan 8.280 nan 0.000 0.471 413 I N 2.960 123.594 120.570 0.106 0.000 2.354 413 I HA 0.194 4.380 4.170 0.027 0.000 0.286 413 I C 0.322 176.437 176.117 -0.004 0.000 1.007 413 I CA -0.526 60.814 61.300 0.066 0.000 1.167 413 I CB 0.845 38.892 38.000 0.078 0.000 1.320 413 I HN 0.590 nan 8.210 nan 0.000 0.458 414 A N 6.036 128.857 122.820 0.002 0.000 2.310 414 A HA 0.735 5.071 4.320 0.027 0.000 0.300 414 A C 0.322 177.826 177.584 -0.133 0.000 1.269 414 A CA -0.320 51.690 52.037 -0.045 0.000 0.909 414 A CB 0.125 19.138 19.000 0.021 0.000 1.144 414 A HN 0.808 nan 8.150 nan 0.000 0.540 415 A N 2.789 125.409 122.820 -0.333 0.000 2.340 415 A HA 0.790 5.126 4.320 0.027 0.000 0.331 415 A C -0.450 176.860 177.584 -0.456 0.000 1.140 415 A CA -0.442 51.256 52.037 -0.566 0.000 0.801 415 A CB 1.139 19.382 19.000 -1.261 0.000 1.234 415 A HN 0.783 nan 8.150 nan 0.000 0.469 416 D N -0.898 119.375 120.400 -0.211 0.000 2.752 416 D HA 0.678 5.334 4.640 0.027 0.000 0.313 416 D C -0.268 176.082 176.300 0.084 0.000 1.225 416 D CA 0.897 54.908 54.000 0.019 0.000 0.976 416 D CB 1.959 42.775 40.800 0.027 0.000 1.443 416 D HN 1.709 nan 8.370 nan 0.000 0.515 417 G N -0.464 108.401 108.800 0.109 0.000 2.674 417 G HA2 0.038 4.015 3.960 0.027 0.000 0.686 417 G HA3 0.038 4.015 3.960 0.027 0.000 0.686 417 G C 0.746 175.704 174.900 0.097 0.000 1.195 417 G CA 0.545 45.696 45.100 0.085 0.000 0.776 417 G HN 0.793 nan 8.290 nan 0.000 0.654 418 S N -0.405 115.331 115.700 0.060 0.000 2.383 418 S HA -0.152 4.334 4.470 0.027 0.000 0.229 418 S C 2.370 176.985 174.600 0.024 0.000 1.030 418 S CA 2.430 60.659 58.200 0.049 0.000 1.002 418 S CB -0.310 62.918 63.200 0.048 0.000 0.829 418 S HN 1.473 nan 8.310 nan 0.000 0.467 419 V N 1.309 121.207 119.914 -0.027 0.000 2.237 419 V HA -0.108 4.028 4.120 0.027 0.000 0.245 419 V C 2.146 178.042 176.094 -0.329 0.000 1.046 419 V CA 2.142 64.340 62.300 -0.170 0.000 1.007 419 V CB -1.165 30.471 31.823 -0.312 0.000 0.638 419 V HN 0.551 nan 8.190 nan 0.000 0.445 420 F N 1.947 121.645 119.950 -0.420 0.000 2.095 420 F HA -0.223 4.320 4.527 0.027 0.000 0.298 420 F C 2.316 178.099 175.800 -0.027 0.000 1.104 420 F CA 2.143 59.989 58.000 -0.257 0.000 1.232 420 F CB -0.365 38.614 39.000 -0.035 0.000 0.987 420 F HN 0.194 nan 8.300 nan 0.000 0.475 421 N N 0.211 118.919 118.700 0.013 0.000 2.270 421 N HA -0.058 4.698 4.740 0.027 0.000 0.181 421 N C 1.686 177.154 175.510 -0.071 0.000 1.016 421 N CA 1.312 54.339 53.050 -0.039 0.000 0.870 421 N CB -0.229 38.311 38.487 0.088 0.000 0.979 421 N HN 0.426 nan 8.380 nan 0.000 0.431 422 R N -1.556 118.928 120.500 -0.026 0.000 2.369 422 R HA 0.140 4.496 4.340 0.027 0.000 0.210 422 R C -0.100 176.207 176.300 0.012 0.000 0.881 422 R CA -0.333 55.763 56.100 -0.006 0.000 1.031 422 R CB 0.320 30.627 30.300 0.013 0.000 1.184 422 R HN 0.103 nan 8.270 nan 0.000 0.581 423 Y N 4.014 124.280 120.300 -0.057 0.000 2.544 423 Y HA 0.106 4.672 4.550 0.027 0.000 0.330 423 Y C -2.157 173.772 175.900 0.049 0.000 1.136 423 Y CA -2.302 55.801 58.100 0.005 0.000 1.417 423 Y CB 0.628 39.099 38.460 0.018 0.000 1.229 423 Y HN -0.098 nan 8.280 nan 0.000 0.532 424 P HA 0.088 nan 4.420 nan 0.000 0.262 424 P C 0.416 177.746 177.300 0.050 0.000 1.199 424 P CA 1.583 64.603 63.100 -0.135 0.000 0.763 424 P CB 0.474 32.025 31.700 -0.248 0.000 0.790 425 G N 2.431 111.263 108.800 0.054 0.000 2.184 425 G HA2 -0.400 3.576 3.960 0.027 0.000 0.264 425 G HA3 -0.400 3.576 3.960 0.027 0.000 0.264 425 G C 0.888 175.861 174.900 0.121 0.000 0.975 425 G CA 0.374 45.515 45.100 0.068 0.000 0.642 425 G HN 0.518 nan 8.290 nan 0.000 0.536 426 Y N 1.202 121.551 120.300 0.081 0.000 2.151 426 Y HA -0.158 4.408 4.550 0.027 0.000 0.284 426 Y C 2.719 178.650 175.900 0.052 0.000 1.166 426 Y CA 2.784 60.945 58.100 0.101 0.000 1.163 426 Y CB -0.143 38.376 38.460 0.099 0.000 0.974 426 Y HN 0.415 nan 8.280 nan 0.000 0.511 427 K N -0.124 120.317 120.400 0.069 0.000 2.057 427 K HA -0.149 4.187 4.320 0.027 0.000 0.206 427 K C 1.914 178.531 176.600 0.029 0.000 1.050 427 K CA 1.703 58.023 56.287 0.056 0.000 0.935 427 K CB -0.209 32.276 32.500 -0.026 0.000 0.715 427 K HN 0.437 nan 8.250 nan 0.000 0.439 428 E N 1.267 121.473 120.200 0.010 0.000 2.110 428 E HA -0.191 4.175 4.350 0.027 0.000 0.193 428 E C 1.859 178.465 176.600 0.011 0.000 0.988 428 E CA 1.158 57.568 56.400 0.016 0.000 0.804 428 E CB -0.021 29.688 29.700 0.015 0.000 0.745 428 E HN 0.271 nan 8.360 nan 0.000 0.458 429 K N 0.828 121.204 120.400 -0.041 0.000 2.026 429 K HA -0.114 4.222 4.320 0.027 0.000 0.208 429 K C 2.277 178.819 176.600 -0.096 0.000 1.048 429 K CA 1.201 57.440 56.287 -0.080 0.000 0.929 429 K CB -0.200 32.209 32.500 -0.152 0.000 0.713 429 K HN 0.048 nan 8.250 nan 0.000 0.439 430 A N 1.561 124.277 122.820 -0.174 0.000 1.908 430 A HA -0.156 4.180 4.320 0.027 0.000 0.218 430 A C 2.391 180.030 177.584 0.091 0.000 1.181 430 A CA 2.001 54.001 52.037 -0.062 0.000 0.627 430 A CB -0.813 18.174 19.000 -0.023 0.000 0.818 430 A HN 0.352 nan 8.150 nan 0.000 0.445 431 A N -1.204 121.698 122.820 0.135 0.000 1.898 431 A HA -0.168 4.168 4.320 0.027 0.000 0.216 431 A C 2.156 179.935 177.584 0.326 0.000 1.181 431 A CA 2.084 54.286 52.037 0.274 0.000 0.620 431 A CB -0.538 18.567 19.000 0.175 0.000 0.819 431 A HN 0.511 nan 8.150 nan 0.000 0.442 432 Q N 0.006 119.927 119.800 0.201 0.000 2.096 432 Q HA -0.082 4.274 4.340 0.027 0.000 0.204 432 Q C 2.064 178.110 176.000 0.076 0.000 0.982 432 Q CA 2.193 58.084 55.803 0.146 0.000 0.850 432 Q CB -0.693 28.096 28.738 0.087 0.000 0.901 432 Q HN 0.567 nan 8.270 nan 0.000 0.422 433 A N 0.072 122.924 122.820 0.052 0.000 1.892 433 A HA -0.199 4.137 4.320 0.027 0.000 0.218 433 A C 2.143 179.721 177.584 -0.011 0.000 1.188 433 A CA 1.735 53.779 52.037 0.013 0.000 0.631 433 A CB -0.932 18.076 19.000 0.013 0.000 0.822 433 A HN 0.455 nan 8.150 nan 0.000 0.447 434 L N -0.726 120.534 121.223 0.063 0.000 2.083 434 L HA -0.178 4.178 4.340 0.027 0.000 0.209 434 L C 2.621 179.337 176.870 -0.256 0.000 1.083 434 L CA 1.896 56.759 54.840 0.038 0.000 0.752 434 L CB -0.321 41.913 42.059 0.292 0.000 0.899 434 L HN 0.500 nan 8.230 nan 0.000 0.433 435 K N -0.134 120.183 120.400 -0.137 0.000 2.097 435 K HA -0.178 4.158 4.320 0.027 0.000 0.205 435 K C 1.533 177.973 176.600 -0.267 0.000 1.050 435 K CA 1.525 57.666 56.287 -0.244 0.000 0.938 435 K CB 0.061 32.545 32.500 -0.026 0.000 0.718 435 K HN 0.221 nan 8.250 nan 0.000 0.442 436 D N 0.988 121.288 120.400 -0.165 0.000 2.097 436 D HA -0.113 4.543 4.640 0.027 0.000 0.197 436 D C 1.972 178.126 176.300 -0.244 0.000 0.984 436 D CA 1.008 54.916 54.000 -0.153 0.000 0.826 436 D CB -0.170 40.577 40.800 -0.089 0.000 0.973 436 D HN 0.236 nan 8.370 nan 0.000 0.460 437 I N 0.031 120.412 120.570 -0.315 0.000 2.113 437 I HA -0.337 3.850 4.170 0.027 0.000 0.242 437 I C 1.891 177.622 176.117 -0.643 0.000 1.064 437 I CA 1.437 62.446 61.300 -0.485 0.000 1.320 437 I CB -0.208 37.423 38.000 -0.616 0.000 1.028 437 I HN 0.053 nan 8.210 nan 0.000 0.406 438 Y N -0.479 119.437 120.300 -0.639 0.000 2.500 438 Y HA 0.092 4.658 4.550 0.027 0.000 0.270 438 Y C 1.146 176.679 175.900 -0.612 0.000 1.134 438 Y CA 0.256 57.901 58.100 -0.759 0.000 1.293 438 Y CB -0.296 37.299 38.460 -1.441 0.000 1.063 438 Y HN 0.245 nan 8.280 nan 0.000 0.534 439 N N 0.030 118.499 118.700 -0.384 0.000 2.756 439 N HA -0.186 4.570 4.740 0.027 0.000 0.248 439 N C -1.068 174.426 175.510 -0.027 0.000 1.062 439 N CA -0.266 52.685 53.050 -0.165 0.000 0.696 439 N CB -0.762 37.666 38.487 -0.098 0.000 0.946 439 N HN 0.227 nan 8.380 nan 0.000 0.548 440 W N 1.022 122.325 121.300 0.004 0.000 2.170 440 W HA 0.218 4.894 4.660 0.027 0.000 0.336 440 W C 0.540 177.047 176.519 -0.020 0.000 1.283 440 W CA -0.085 57.246 57.345 -0.023 0.000 1.224 440 W CB 0.155 29.559 29.460 -0.093 0.000 1.132 440 W HN 0.159 nan 8.180 nan 0.000 0.571 441 D N 2.528 123.063 120.400 0.224 0.000 2.518 441 D HA 0.256 4.912 4.640 0.027 0.000 0.230 441 D C -0.596 175.772 176.300 0.114 0.000 1.138 441 D CA -0.066 54.015 54.000 0.134 0.000 0.964 441 D CB 1.181 42.035 40.800 0.089 0.000 1.011 441 D HN -0.138 nan 8.370 nan 0.000 0.517 442 V N 1.560 121.556 119.914 0.138 0.000 2.668 442 V HA 0.030 4.166 4.120 0.027 0.000 0.304 442 V C 1.161 177.358 176.094 0.172 0.000 1.071 442 V CA -0.635 61.736 62.300 0.119 0.000 0.894 442 V CB 2.750 34.625 31.823 0.087 0.000 1.008 442 V HN 0.314 nan 8.190 nan 0.000 0.425 443 E N 3.015 123.289 120.200 0.123 0.000 2.028 443 E HA -0.049 4.317 4.350 0.027 0.000 0.191 443 E C 0.292 176.974 176.600 0.135 0.000 0.988 443 E CA 0.950 57.417 56.400 0.112 0.000 0.799 443 E CB 0.358 30.096 29.700 0.064 0.000 0.755 443 E HN 0.485 nan 8.360 nan 0.000 0.447 444 K N 0.450 120.907 120.400 0.095 0.000 2.156 444 K HA 0.157 4.493 4.320 0.027 0.000 0.254 444 K C 1.015 177.530 176.600 -0.141 0.000 0.950 444 K CA -0.293 55.999 56.287 0.008 0.000 0.849 444 K CB 1.143 33.630 32.500 -0.022 0.000 1.100 444 K HN 0.210 nan 8.250 nan 0.000 0.434 445 M N -0.578 118.815 119.600 -0.345 0.000 2.117 445 M HA -0.090 4.406 4.480 0.027 0.000 0.262 445 M C 1.401 177.400 176.300 -0.501 0.000 1.065 445 M CA 1.660 56.457 55.300 -0.839 0.000 1.114 445 M CB -0.371 31.976 32.600 -0.422 0.000 1.361 445 M HN 0.595 nan 8.290 nan 0.000 0.408 446 E N 0.911 120.976 120.200 -0.225 0.000 2.273 446 E HA -0.190 4.176 4.350 0.027 0.000 0.198 446 E C 0.787 177.332 176.600 -0.092 0.000 1.002 446 E CA 1.175 57.501 56.400 -0.124 0.000 0.828 446 E CB -0.000 29.655 29.700 -0.074 0.000 0.747 446 E HN 0.595 nan 8.360 nan 0.000 0.491 447 D N -0.812 119.535 120.400 -0.089 0.000 2.369 447 D HA -0.002 4.654 4.640 0.027 0.000 0.211 447 D C -0.256 176.019 176.300 -0.041 0.000 1.077 447 D CA 0.082 54.054 54.000 -0.046 0.000 0.842 447 D CB 0.111 40.898 40.800 -0.022 0.000 0.947 447 D HN 0.134 nan 8.370 nan 0.000 0.509 448 H N 1.160 120.118 119.070 -0.187 0.000 3.034 448 H HA 0.028 4.600 4.556 0.027 0.000 0.324 448 H C -1.249 173.745 175.328 -0.556 0.000 1.015 448 H CA -1.489 54.300 56.048 -0.432 0.000 1.429 448 H CB 0.282 29.962 29.762 -0.137 0.000 1.429 448 H HN -0.082 nan 8.280 nan 0.000 0.585 449 P HA -0.143 nan 4.420 nan 0.000 0.217 449 P C -0.031 177.114 177.300 -0.259 0.000 1.151 449 P CA 1.522 64.290 63.100 -0.555 0.000 0.849 449 P CB 0.367 31.620 31.700 -0.745 0.000 0.787 450 I N -0.590 119.872 120.570 -0.180 0.000 2.410 450 I HA 0.233 4.419 4.170 0.027 0.000 0.286 450 I C -0.106 176.151 176.117 0.233 0.000 1.009 450 I CA -0.574 60.804 61.300 0.129 0.000 1.111 450 I CB 1.495 39.641 38.000 0.244 0.000 1.262 450 I HN -0.083 nan 8.210 nan 0.000 0.443 451 Q N 5.701 125.606 119.800 0.175 0.000 2.416 451 Q HA 0.695 5.051 4.340 0.027 0.000 0.281 451 Q C -1.667 174.387 176.000 0.090 0.000 1.067 451 Q CA -1.163 54.728 55.803 0.147 0.000 0.809 451 Q CB 2.602 31.372 28.738 0.053 0.000 1.418 451 Q HN 0.300 nan 8.270 nan 0.000 0.411 452 L N 1.744 123.034 121.223 0.111 0.000 2.292 452 L HA 0.603 4.959 4.340 0.027 0.000 0.284 452 L C -0.414 176.494 176.870 0.063 0.000 1.065 452 L CA -0.345 54.547 54.840 0.087 0.000 0.806 452 L CB 1.773 43.957 42.059 0.207 0.000 1.175 452 L HN 0.633 nan 8.230 nan 0.000 0.431 453 V N 0.615 120.507 119.914 -0.036 0.000 3.001 453 V HA 0.897 5.033 4.120 0.027 0.000 0.314 453 V C 0.149 176.255 176.094 0.020 0.000 1.099 453 V CA -1.289 61.006 62.300 -0.007 0.000 0.989 453 V CB 1.604 33.325 31.823 -0.170 0.000 1.040 453 V HN 0.864 nan 8.190 nan 0.000 0.434 454 A N 2.617 125.531 122.820 0.157 0.000 2.537 454 A HA 0.612 4.948 4.320 0.027 0.000 0.260 454 A C 0.932 178.560 177.584 0.073 0.000 1.082 454 A CA 0.501 52.648 52.037 0.184 0.000 0.765 454 A CB -0.787 18.340 19.000 0.213 0.000 1.019 454 A HN 2.241 nan 8.150 nan 0.000 0.507 455 A N 3.548 126.382 122.820 0.023 0.000 2.466 455 A HA 0.410 4.746 4.320 0.027 0.000 0.238 455 A C 0.656 178.297 177.584 0.095 0.000 1.074 455 A CA -0.225 51.837 52.037 0.041 0.000 0.774 455 A CB 0.092 19.096 19.000 0.006 0.000 1.015 455 A HN 0.836 nan 8.150 nan 0.000 0.498 456 E N 0.538 120.809 120.200 0.118 0.000 2.391 456 E HA 0.071 4.438 4.350 0.027 0.000 0.255 456 E C -0.391 176.270 176.600 0.102 0.000 1.187 456 E CA -0.303 56.191 56.400 0.158 0.000 0.941 456 E CB 0.374 30.200 29.700 0.209 0.000 1.010 456 E HN 0.666 nan 8.360 nan 0.000 0.458 457 D N 0.282 120.742 120.400 0.100 0.000 2.356 457 D HA 0.027 4.684 4.640 0.027 0.000 0.272 457 D C 1.106 177.415 176.300 0.016 0.000 1.337 457 D CA 0.307 54.341 54.000 0.057 0.000 0.970 457 D CB 0.273 41.110 40.800 0.062 0.000 1.092 457 D HN 0.456 nan 8.370 nan 0.000 0.516 458 G N 2.628 111.439 108.800 0.019 0.000 2.404 458 G HA2 -0.248 3.728 3.960 0.027 0.000 0.215 458 G HA3 -0.248 3.728 3.960 0.027 0.000 0.215 458 G C 1.456 176.356 174.900 -0.000 0.000 1.174 458 G CA 0.872 45.973 45.100 0.003 0.000 0.780 458 G HN 0.574 nan 8.290 nan 0.000 0.537 459 S N 0.065 115.774 115.700 0.015 0.000 2.489 459 S HA 0.267 4.753 4.470 0.027 0.000 0.228 459 S C 1.954 176.578 174.600 0.039 0.000 0.995 459 S CA 1.124 59.343 58.200 0.033 0.000 0.934 459 S CB 0.082 63.308 63.200 0.043 0.000 0.771 459 S HN 0.475 nan 8.310 nan 0.000 0.522 460 G N 1.417 110.225 108.800 0.014 0.000 2.534 460 G HA2 0.217 4.193 3.960 0.027 0.000 0.224 460 G HA3 0.217 4.193 3.960 0.027 0.000 0.224 460 G C 1.181 176.049 174.900 -0.052 0.000 1.822 460 G CA 0.389 45.488 45.100 -0.001 0.000 0.805 460 G HN 0.278 nan 8.290 nan 0.000 0.649 461 V N 2.158 122.010 119.914 -0.103 0.000 2.250 461 V HA -0.197 3.939 4.120 0.027 0.000 0.253 461 V C 3.171 179.139 176.094 -0.210 0.000 1.065 461 V CA 2.551 64.704 62.300 -0.245 0.000 1.039 461 V CB -1.299 30.278 31.823 -0.410 0.000 0.647 461 V HN 0.499 nan 8.190 nan 0.000 0.446 462 G N -0.652 108.073 108.800 -0.125 0.000 2.469 462 G HA2 -0.259 3.718 3.960 0.027 0.000 0.219 462 G HA3 -0.259 3.718 3.960 0.027 0.000 0.219 462 G C 1.745 176.601 174.900 -0.073 0.000 1.150 462 G CA 1.261 46.309 45.100 -0.087 0.000 0.763 462 G HN 0.687 nan 8.290 nan 0.000 0.561 463 A N 0.931 123.727 122.820 -0.040 0.000 1.933 463 A HA 0.309 4.645 4.320 0.027 0.000 0.218 463 A C 2.789 180.358 177.584 -0.025 0.000 1.175 463 A CA 2.226 54.260 52.037 -0.005 0.000 0.628 463 A CB -0.652 18.378 19.000 0.049 0.000 0.814 463 A HN 0.780 nan 8.150 nan 0.000 0.444 464 A N -0.038 122.749 122.820 -0.055 0.000 1.897 464 A HA 0.013 4.349 4.320 0.027 0.000 0.215 464 A C 2.093 179.579 177.584 -0.164 0.000 1.181 464 A CA 1.309 53.324 52.037 -0.037 0.000 0.620 464 A CB -0.548 18.441 19.000 -0.019 0.000 0.821 464 A HN 0.471 nan 8.150 nan 0.000 0.443 465 I N -0.348 120.070 120.570 -0.253 0.000 2.226 465 I HA -0.266 3.920 4.170 0.027 0.000 0.245 465 I C 2.262 178.229 176.117 -0.250 0.000 1.100 465 I CA 1.358 62.449 61.300 -0.348 0.000 1.374 465 I CB -0.385 37.412 38.000 -0.339 0.000 1.057 465 I HN 0.280 nan 8.210 nan 0.000 0.413 466 I N 0.880 121.367 120.570 -0.139 0.000 2.264 466 I HA -0.298 3.888 4.170 0.027 0.000 0.248 466 I C 2.761 178.831 176.117 -0.079 0.000 1.111 466 I CA 1.349 62.600 61.300 -0.081 0.000 1.382 466 I CB -0.353 37.624 38.000 -0.039 0.000 1.060 466 I HN 0.194 nan 8.210 nan 0.000 0.418 467 A N -0.427 122.347 122.820 -0.077 0.000 1.898 467 A HA -0.279 4.057 4.320 0.027 0.000 0.216 467 A C 2.530 180.070 177.584 -0.074 0.000 1.181 467 A CA 1.727 53.753 52.037 -0.018 0.000 0.620 467 A CB -1.346 17.695 19.000 0.069 0.000 0.819 467 A HN 0.619 nan 8.150 nan 0.000 0.442 468 C N -0.209 118.865 119.300 -0.376 0.000 2.393 468 C HA -0.134 4.342 4.460 0.027 0.000 0.276 468 C C 2.622 177.457 174.990 -0.259 0.000 1.215 468 C CA 1.440 60.040 59.018 -0.697 0.000 1.743 468 C CB -1.577 25.354 27.740 -1.349 0.000 2.044 468 C HN 0.585 nan 8.230 nan 0.000 0.464 469 L N 0.195 121.310 121.223 -0.180 0.000 2.093 469 L HA -0.089 4.267 4.340 0.027 0.000 0.208 469 L C 2.769 179.623 176.870 -0.027 0.000 1.085 469 L CA 1.968 56.764 54.840 -0.073 0.000 0.755 469 L CB -1.033 41.008 42.059 -0.030 0.000 0.904 469 L HN 0.408 nan 8.230 nan 0.000 0.435 470 T N -1.120 113.420 114.554 -0.023 0.000 2.701 470 T HA -0.256 4.110 4.350 0.027 0.000 0.263 470 T C 1.822 176.530 174.700 0.013 0.000 1.040 470 T CA 1.330 63.433 62.100 0.004 0.000 1.147 470 T CB -0.196 68.677 68.868 0.009 0.000 0.865 470 T HN 0.320 nan 8.240 nan 0.000 0.426 471 Q N 1.149 120.966 119.800 0.027 0.000 2.156 471 Q HA -0.261 4.095 4.340 0.027 0.000 0.211 471 Q C 2.102 178.129 176.000 0.045 0.000 0.995 471 Q CA 1.733 57.569 55.803 0.054 0.000 0.877 471 Q CB -0.138 28.674 28.738 0.124 0.000 0.920 471 Q HN 0.475 nan 8.270 nan 0.000 0.416 472 K N -0.212 120.209 120.400 0.035 0.000 2.044 472 K HA -0.194 4.142 4.320 0.027 0.000 0.210 472 K C 2.295 178.910 176.600 0.024 0.000 1.049 472 K CA 1.773 58.079 56.287 0.032 0.000 0.927 472 K CB -0.170 32.344 32.500 0.023 0.000 0.713 472 K HN 0.232 nan 8.250 nan 0.000 0.443 473 R N 0.711 121.222 120.500 0.019 0.000 2.062 473 R HA -0.020 4.336 4.340 0.027 0.000 0.229 473 R C 2.483 178.788 176.300 0.009 0.000 1.128 473 R CA 1.041 57.150 56.100 0.015 0.000 0.960 473 R CB -0.412 29.898 30.300 0.016 0.000 0.855 473 R HN 0.137 nan 8.270 nan 0.000 0.432 474 L N 0.342 121.568 121.223 0.006 0.000 2.012 474 L HA -0.208 4.148 4.340 0.027 0.000 0.210 474 L C 2.671 179.543 176.870 0.002 0.000 1.073 474 L CA 1.422 56.261 54.840 -0.002 0.000 0.748 474 L CB -0.679 41.378 42.059 -0.003 0.000 0.891 474 L HN 0.278 nan 8.230 nan 0.000 0.431 475 A N -0.167 122.661 122.820 0.012 0.000 2.024 475 A HA -0.148 4.188 4.320 0.027 0.000 0.220 475 A C 2.288 179.878 177.584 0.010 0.000 1.164 475 A CA 1.765 53.810 52.037 0.014 0.000 0.643 475 A CB -0.551 18.465 19.000 0.026 0.000 0.806 475 A HN 0.447 nan 8.150 nan 0.000 0.451 476 A N -1.983 120.843 122.820 0.010 0.000 2.275 476 A HA 0.432 4.768 4.320 0.027 0.000 0.212 476 A C 1.722 179.307 177.584 0.002 0.000 1.201 476 A CA 1.089 53.131 52.037 0.008 0.000 0.843 476 A CB -0.823 18.184 19.000 0.011 0.000 0.873 476 A HN 1.873 nan 8.150 nan 0.000 0.492 477 G N -0.347 108.451 108.800 -0.002 0.000 2.147 477 G HA2 -0.243 3.733 3.960 0.027 0.000 0.244 477 G HA3 -0.243 3.733 3.960 0.027 0.000 0.244 477 G C 0.087 174.982 174.900 -0.009 0.000 1.005 477 G CA 0.589 45.685 45.100 -0.008 0.000 0.713 477 G HN 0.534 nan 8.290 nan 0.000 0.515 478 K N 0.306 120.703 120.400 -0.006 0.000 2.118 478 K HA 0.569 4.905 4.320 0.027 0.000 0.254 478 K C 0.293 176.886 176.600 -0.011 0.000 0.961 478 K CA -0.539 55.746 56.287 -0.003 0.000 0.876 478 K CB 1.421 33.925 32.500 0.006 0.000 1.077 478 K HN 0.138 nan 8.250 nan 0.000 0.440 479 S N 0.845 116.538 115.700 -0.012 0.000 2.565 479 S HA 0.091 4.577 4.470 0.027 0.000 0.276 479 S C 0.591 175.179 174.600 -0.021 0.000 1.326 479 S CA -0.779 57.402 58.200 -0.032 0.000 1.045 479 S CB 0.757 63.936 63.200 -0.035 0.000 0.918 479 S HN 0.513 nan 8.310 nan 0.000 0.505 480 V N -0.637 119.239 119.914 -0.064 0.000 2.838 480 V HA 0.792 4.928 4.120 0.027 0.000 0.363 480 V C 0.408 176.375 176.094 -0.211 0.000 1.324 480 V CA 0.120 62.395 62.300 -0.040 0.000 1.220 480 V CB -0.499 31.310 31.823 -0.024 0.000 1.328 480 V HN 0.975 nan 8.190 nan 0.000 0.595 481 G N -0.308 108.276 108.800 -0.360 0.000 2.321 481 G HA2 0.418 4.394 3.960 0.027 0.000 0.296 481 G HA3 0.418 4.394 3.960 0.027 0.000 0.296 481 G C -1.122 173.396 174.900 -0.636 0.000 1.287 481 G CA -0.928 43.578 45.100 -0.990 0.000 0.846 481 G HN 0.119 nan 8.290 nan 0.000 0.508 482 I N 1.285 121.430 120.570 -0.708 0.000 2.813 482 I HA 0.095 4.282 4.170 0.027 0.000 0.287 482 I C 1.318 177.332 176.117 -0.172 0.000 1.196 482 I CA -0.002 61.134 61.300 -0.274 0.000 1.421 482 I CB 1.007 38.892 38.000 -0.192 0.000 1.365 482 I HN 0.713 nan 8.210 nan 0.000 0.591 483 K N 4.437 124.789 120.400 -0.080 0.000 2.436 483 K HA 0.155 4.491 4.320 0.027 0.000 0.275 483 K C 0.813 177.372 176.600 -0.069 0.000 0.999 483 K CA 0.409 56.658 56.287 -0.063 0.000 0.980 483 K CB 0.363 32.846 32.500 -0.029 0.000 0.919 483 K HN 0.894 nan 8.250 nan 0.000 0.484 484 G N 1.182 109.942 108.800 -0.067 0.000 2.153 484 G HA2 -0.226 3.750 3.960 0.027 0.000 0.252 484 G HA3 -0.226 3.750 3.960 0.027 0.000 0.252 484 G C -0.295 174.557 174.900 -0.080 0.000 0.994 484 G CA 0.440 45.503 45.100 -0.062 0.000 0.698 484 G HN 0.702 nan 8.290 nan 0.000 0.521 485 E N 0.000 120.132 120.200 -0.113 0.000 2.725 485 E HA 0.000 4.366 4.350 0.027 0.000 0.291 485 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 485 E CB 0.000 29.586 29.700 -0.191 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440