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 3dja_1_A DATA FIRST_RESID 33 DATA SEQUENCE SLVCKNALQD LSFLEHLLQV KYAPKTWKEQ YLGWDLVQSS VSAQQKLRTQ DATA SEQUENCE ENPSTSFCQQ VLADFIGGLN DFHAGVTFFA IESAYLPYTV QKSSDGRFYF DATA SEQUENCE VDIXTFSSEI RVGDELLEVD GAPVQDVLAT LYGSNHKGTA AEESAALRTL DATA SEQUENCE FSRXASLGHK VPSGRTTLKI RRPFGTTREV RVKWRYVPEG VGDLATIAPS DATA SEQUENCE IRAPQLQXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGYNIGSTDG FLPVIGPVIW ESEGLFRAYI SSVTDGDGKS HKVGFLRIPT DATA SEQUENCE YSWQDXEDFD PSGPPPWEEF AKIIQVFSSN TEALIIDQTN NPGGSVLYLY DATA SEQUENCE ALLSXLTDRP LELPKHRXIL TQDEVVDALD WLTLLENVDT NVESRLALGD DATA SEQUENCE NXEGYTVDLQ VAEYLKSFGR QVLNCWSKGD IELSTPIPLF GFEKIHPHPR DATA SEQUENCE VQYSKPICVL INEQDFSCAD FFPVVLKDND RALIVGTRTA GAGGFVFNVQ DATA SEQUENCE FPNRTGIKTC SLTGSLAVRE HGAFIENIGV EPHIDLPFTA NDIRYKGYSE DATA SEQUENCE YLDKVKKLVC QLINNDGTII L 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.611 174.600 0.019 0.000 1.055 33 S CA 0.000 58.207 58.200 0.011 0.000 1.107 33 S CB 0.000 63.206 63.200 0.010 0.000 0.593 34 L N 5.321 126.555 121.223 0.018 0.000 1.994 34 L HA 0.084 4.425 4.340 0.001 0.000 0.208 34 L C 2.244 179.134 176.870 0.032 0.000 1.071 34 L CA 2.380 57.234 54.840 0.023 0.000 0.745 34 L CB -0.675 41.396 42.059 0.019 0.000 0.892 34 L HN 0.710 nan 8.230 nan 0.000 0.431 35 V N -1.265 118.670 119.914 0.036 0.000 2.343 35 V HA -0.339 3.782 4.120 0.001 0.000 0.247 35 V C 2.764 178.894 176.094 0.061 0.000 1.051 35 V CA 1.675 64.005 62.300 0.050 0.000 1.036 35 V CB -0.791 31.065 31.823 0.055 0.000 0.654 35 V HN 0.785 nan 8.190 nan 0.000 0.451 36 C N 0.675 120.009 119.300 0.056 0.000 2.432 36 C HA -0.185 4.276 4.460 0.001 0.000 0.277 36 C C 2.863 177.883 174.990 0.050 0.000 1.249 36 C CA 1.503 60.558 59.018 0.062 0.000 1.725 36 C CB -1.003 26.765 27.740 0.047 0.000 2.028 36 C HN 0.579 nan 8.230 nan 0.000 0.477 37 K N 0.462 120.885 120.400 0.039 0.000 2.026 37 K HA -0.140 4.181 4.320 0.001 0.000 0.208 37 K C 1.980 178.604 176.600 0.041 0.000 1.048 37 K CA 1.694 58.002 56.287 0.034 0.000 0.929 37 K CB -0.523 31.993 32.500 0.027 0.000 0.713 37 K HN 0.564 nan 8.250 nan 0.000 0.439 38 N N 1.003 119.732 118.700 0.048 0.000 2.104 38 N HA -0.151 4.589 4.740 0.001 0.000 0.190 38 N C 1.901 177.457 175.510 0.076 0.000 1.024 38 N CA 1.409 54.495 53.050 0.062 0.000 0.853 38 N CB -0.199 38.327 38.487 0.065 0.000 1.008 38 N HN 0.213 nan 8.380 nan 0.000 0.424 39 A N 1.620 124.482 122.820 0.071 0.000 1.883 39 A HA -0.110 4.211 4.320 0.001 0.000 0.217 39 A C 2.445 180.058 177.584 0.050 0.000 1.186 39 A CA 1.057 53.136 52.037 0.069 0.000 0.624 39 A CB -0.840 18.198 19.000 0.063 0.000 0.822 39 A HN 0.219 nan 8.150 nan 0.000 0.444 40 L N -1.091 120.154 121.223 0.037 0.000 2.046 40 L HA -0.230 4.111 4.340 0.001 0.000 0.208 40 L C 2.977 179.861 176.870 0.025 0.000 1.077 40 L CA 1.488 56.338 54.840 0.016 0.000 0.747 40 L CB -0.510 41.559 42.059 0.016 0.000 0.896 40 L HN 0.428 nan 8.230 nan 0.000 0.432 41 Q N 0.171 119.996 119.800 0.043 0.000 2.020 41 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 41 Q C 1.867 177.918 176.000 0.084 0.000 0.982 41 Q CA 1.788 57.621 55.803 0.050 0.000 0.838 41 Q CB -0.275 28.489 28.738 0.044 0.000 0.899 41 Q HN 0.494 nan 8.270 nan 0.000 0.423 42 D N 0.412 120.884 120.400 0.119 0.000 2.221 42 D HA -0.157 4.484 4.640 0.001 0.000 0.204 42 D C 1.799 178.210 176.300 0.185 0.000 0.982 42 D CA 0.430 54.557 54.000 0.210 0.000 0.857 42 D CB -0.004 40.953 40.800 0.262 0.000 0.934 42 D HN 0.204 nan 8.370 nan 0.000 0.475 43 L N 1.331 122.596 121.223 0.070 0.000 2.131 43 L HA -0.108 4.233 4.340 0.001 0.000 0.206 43 L C 2.209 179.045 176.870 -0.057 0.000 1.087 43 L CA 1.518 56.323 54.840 -0.058 0.000 0.767 43 L CB -0.786 41.179 42.059 -0.155 0.000 0.917 43 L HN -0.019 nan 8.230 nan 0.000 0.441 44 S N -0.498 115.209 115.700 0.011 0.000 2.399 44 S HA -0.239 4.232 4.470 0.001 0.000 0.231 44 S C 1.980 176.641 174.600 0.102 0.000 1.022 44 S CA 1.072 59.295 58.200 0.037 0.000 0.983 44 S CB -1.086 62.140 63.200 0.043 0.000 0.803 44 S HN 0.473 nan 8.310 nan 0.000 0.480 45 F N 2.435 122.359 119.950 -0.044 0.000 2.146 45 F HA 0.191 4.719 4.527 0.001 0.000 0.298 45 F C 1.937 177.744 175.800 0.011 0.000 1.096 45 F CA 0.775 58.727 58.000 -0.080 0.000 1.275 45 F CB -0.384 38.443 39.000 -0.287 0.000 1.008 45 F HN 0.122 nan 8.300 nan 0.000 0.480 46 L N -0.046 121.203 121.223 0.043 0.000 2.046 46 L HA -0.217 4.123 4.340 0.001 0.000 0.208 46 L C 2.462 179.397 176.870 0.109 0.000 1.077 46 L CA 1.910 56.786 54.840 0.060 0.000 0.747 46 L CB -0.825 41.360 42.059 0.210 0.000 0.896 46 L HN 0.216 nan 8.230 nan 0.000 0.432 47 E N -0.544 119.729 120.200 0.122 0.000 2.085 47 E HA -0.299 4.052 4.350 0.001 0.000 0.194 47 E C 2.240 178.915 176.600 0.125 0.000 0.994 47 E CA 1.177 57.694 56.400 0.195 0.000 0.801 47 E CB -0.058 29.710 29.700 0.114 0.000 0.743 47 E HN 0.458 nan 8.360 nan 0.000 0.453 48 H N 0.354 119.395 119.070 -0.049 0.000 2.423 48 H HA -0.069 4.488 4.556 0.001 0.000 0.297 48 H C 2.099 177.360 175.328 -0.111 0.000 1.075 48 H CA 1.150 57.151 56.048 -0.079 0.000 1.342 48 H CB 0.078 29.771 29.762 -0.115 0.000 1.395 48 H HN 0.234 nan 8.280 nan 0.000 0.530 49 L N 0.394 121.490 121.223 -0.212 0.000 2.093 49 L HA -0.179 4.162 4.340 0.001 0.000 0.208 49 L C 2.816 179.665 176.870 -0.035 0.000 1.085 49 L CA 0.623 55.361 54.840 -0.169 0.000 0.755 49 L CB -0.330 41.638 42.059 -0.152 0.000 0.904 49 L HN 0.233 nan 8.230 nan 0.000 0.435 50 L N -0.772 120.458 121.223 0.011 0.000 2.127 50 L HA -0.246 4.095 4.340 0.001 0.000 0.211 50 L C 2.442 179.383 176.870 0.118 0.000 1.089 50 L CA 1.292 56.190 54.840 0.097 0.000 0.757 50 L CB -0.392 41.741 42.059 0.124 0.000 0.899 50 L HN 0.379 nan 8.230 nan 0.000 0.434 51 Q N -0.952 118.851 119.800 0.006 0.000 2.398 51 Q HA -0.054 4.287 4.340 0.001 0.000 0.204 51 Q C 1.906 177.867 176.000 -0.065 0.000 0.932 51 Q CA 1.019 56.814 55.803 -0.013 0.000 0.916 51 Q CB 0.474 29.191 28.738 -0.034 0.000 1.024 51 Q HN 0.582 nan 8.270 nan 0.000 0.504 52 V N -4.111 115.718 119.914 -0.141 0.000 3.635 52 V HA 0.277 4.398 4.120 0.001 0.000 0.266 52 V C 1.316 177.423 176.094 0.021 0.000 1.316 52 V CA 0.196 62.444 62.300 -0.088 0.000 1.060 52 V CB 0.573 32.285 31.823 -0.184 0.000 0.820 52 V HN -0.062 nan 8.190 nan 0.000 0.447 53 K N -0.679 119.774 120.400 0.087 0.000 2.491 53 K HA 0.310 4.631 4.320 0.001 0.000 0.211 53 K C -0.252 176.536 176.600 0.314 0.000 1.210 53 K CA -0.206 56.214 56.287 0.222 0.000 1.003 53 K CB 0.561 33.272 32.500 0.352 0.000 1.009 53 K HN 0.506 nan 8.250 nan 0.000 0.577 54 Y N 1.819 122.168 120.300 0.083 0.000 2.585 54 Y HA 0.267 4.817 4.550 0.001 0.000 0.354 54 Y C 1.175 177.074 175.900 -0.002 0.000 1.024 54 Y CA -0.675 57.429 58.100 0.006 0.000 1.321 54 Y CB 0.530 38.951 38.460 -0.065 0.000 1.151 54 Y HN 0.101 nan 8.280 nan 0.000 0.525 55 A N 7.793 130.390 122.820 -0.371 0.000 1.845 55 A HA -0.062 4.259 4.320 0.001 0.000 0.215 55 A C -0.541 176.803 177.584 -0.400 0.000 1.195 55 A CA 1.098 52.949 52.037 -0.310 0.000 0.616 55 A CB -1.717 17.136 19.000 -0.245 0.000 0.832 55 A HN 0.707 nan 8.150 nan 0.000 0.443 56 P HA -0.065 nan 4.420 nan 0.000 0.274 56 P C 0.719 177.894 177.300 -0.208 0.000 1.370 56 P CA 0.709 63.571 63.100 -0.397 0.000 0.760 56 P CB -0.202 31.262 31.700 -0.392 0.000 1.308 57 K N 0.557 120.861 120.400 -0.161 0.000 2.032 57 K HA -0.118 4.203 4.320 0.001 0.000 0.209 57 K C 1.730 178.436 176.600 0.176 0.000 1.048 57 K CA 1.988 58.373 56.287 0.162 0.000 0.927 57 K CB -0.450 32.204 32.500 0.256 0.000 0.712 57 K HN 0.041 nan 8.250 nan 0.000 0.441 58 T N 0.562 115.174 114.554 0.098 0.000 2.788 58 T HA -0.190 4.161 4.350 0.001 0.000 0.268 58 T C 1.189 175.926 174.700 0.062 0.000 1.044 58 T CA 1.268 63.417 62.100 0.082 0.000 1.139 58 T CB -0.310 68.589 68.868 0.052 0.000 0.867 58 T HN 0.491 nan 8.240 nan 0.000 0.454 59 W N 2.239 123.454 121.300 -0.142 0.000 2.381 59 W HA -0.096 4.564 4.660 0.001 0.000 0.301 59 W C 1.507 178.001 176.519 -0.041 0.000 1.205 59 W CA 0.838 58.061 57.345 -0.203 0.000 1.285 59 W CB -0.120 29.096 29.460 -0.407 0.000 1.133 59 W HN 0.088 nan 8.180 nan 0.000 0.521 60 K N 0.970 121.354 120.400 -0.027 0.000 2.211 60 K HA -0.140 4.181 4.320 0.001 0.000 0.203 60 K C 1.684 178.330 176.600 0.077 0.000 1.050 60 K CA 1.489 57.758 56.287 -0.028 0.000 0.945 60 K CB -0.531 31.954 32.500 -0.025 0.000 0.732 60 K HN 0.413 nan 8.250 nan 0.000 0.451 61 E N 0.858 121.141 120.200 0.139 0.000 2.047 61 E HA -0.183 4.168 4.350 0.001 0.000 0.191 61 E C 2.242 178.820 176.600 -0.037 0.000 0.987 61 E CA 1.164 57.633 56.400 0.116 0.000 0.799 61 E CB 0.019 29.778 29.700 0.098 0.000 0.752 61 E HN 0.335 nan 8.360 nan 0.000 0.449 62 Q N -0.268 119.455 119.800 -0.129 0.000 1.984 62 Q HA -0.149 4.192 4.340 0.001 0.000 0.196 62 Q C 2.059 177.886 176.000 -0.287 0.000 0.975 62 Q CA 1.257 56.946 55.803 -0.190 0.000 0.827 62 Q CB -0.287 28.343 28.738 -0.181 0.000 0.894 62 Q HN 0.270 nan 8.270 nan 0.000 0.438 63 Y N 0.679 120.571 120.300 -0.680 0.000 2.207 63 Y HA -0.199 4.352 4.550 0.001 0.000 0.287 63 Y C 1.498 177.179 175.900 -0.365 0.000 1.156 63 Y CA 1.472 59.158 58.100 -0.691 0.000 1.182 63 Y CB 0.150 37.828 38.460 -1.304 0.000 0.979 63 Y HN 0.038 nan 8.280 nan 0.000 0.521 64 L N -1.722 119.307 121.223 -0.322 0.000 2.609 64 L HA 0.290 4.631 4.340 0.001 0.000 0.230 64 L C 1.617 178.417 176.870 -0.117 0.000 1.087 64 L CA 0.521 55.225 54.840 -0.227 0.000 0.874 64 L CB 0.067 42.092 42.059 -0.057 0.000 1.114 64 L HN 0.291 nan 8.230 nan 0.000 0.488 65 G N -0.052 108.696 108.800 -0.086 0.000 2.176 65 G HA2 -0.317 3.644 3.960 0.001 0.000 0.252 65 G HA3 -0.317 3.644 3.960 0.001 0.000 0.252 65 G C -0.149 174.754 174.900 0.005 0.000 1.024 65 G CA 0.036 45.102 45.100 -0.058 0.000 0.755 65 G HN 0.326 nan 8.290 nan 0.000 0.507 66 W N 0.841 122.074 121.300 -0.111 0.000 2.170 66 W HA 0.552 5.213 4.660 0.001 0.000 0.336 66 W C -0.077 176.403 176.519 -0.065 0.000 1.283 66 W CA 0.080 57.373 57.345 -0.086 0.000 1.224 66 W CB 0.846 30.256 29.460 -0.084 0.000 1.132 66 W HN 0.188 nan 8.180 nan 0.000 0.571 67 D N 4.659 124.365 120.400 -1.156 0.000 2.736 67 D HA 0.071 4.712 4.640 0.001 0.000 0.243 67 D C 0.487 175.987 176.300 -1.333 0.000 1.304 67 D CA -0.599 52.793 54.000 -1.014 0.000 0.934 67 D CB 1.274 41.794 40.800 -0.466 0.000 1.382 67 D HN 0.311 nan 8.370 nan 0.000 0.571 68 L N 4.322 124.721 121.223 -1.373 0.000 2.013 68 L HA -0.129 4.212 4.340 0.001 0.000 0.212 68 L C 1.465 178.170 176.870 -0.274 0.000 1.073 68 L CA 1.921 56.319 54.840 -0.737 0.000 0.753 68 L CB -0.483 41.428 42.059 -0.246 0.000 0.890 68 L HN 0.511 nan 8.230 nan 0.000 0.432 69 V N -0.752 119.020 119.914 -0.237 0.000 2.255 69 V HA -0.351 3.770 4.120 0.001 0.000 0.247 69 V C 2.611 178.643 176.094 -0.104 0.000 1.051 69 V CA 1.960 64.191 62.300 -0.115 0.000 1.018 69 V CB -0.804 30.959 31.823 -0.101 0.000 0.641 69 V HN 0.484 nan 8.190 nan 0.000 0.445 70 Q N 0.479 120.176 119.800 -0.171 0.000 2.047 70 Q HA -0.220 4.121 4.340 0.001 0.000 0.211 70 Q C 2.504 178.472 176.000 -0.054 0.000 1.005 70 Q CA 2.648 58.376 55.803 -0.124 0.000 0.866 70 Q CB -0.697 27.933 28.738 -0.182 0.000 0.938 70 Q HN 0.665 nan 8.270 nan 0.000 0.414 71 S N -0.459 115.197 115.700 -0.074 0.000 2.359 71 S HA -0.242 4.228 4.470 0.001 0.000 0.223 71 S C 1.966 176.749 174.600 0.304 0.000 1.039 71 S CA 1.302 59.593 58.200 0.152 0.000 1.042 71 S CB -0.799 62.507 63.200 0.177 0.000 0.915 71 S HN 0.462 nan 8.310 nan 0.000 0.439 72 S N 0.792 116.654 115.700 0.271 0.000 2.354 72 S HA -0.132 4.339 4.470 0.001 0.000 0.219 72 S C 1.997 176.614 174.600 0.029 0.000 1.035 72 S CA 1.653 59.923 58.200 0.118 0.000 1.037 72 S CB -0.697 62.549 63.200 0.076 0.000 0.956 72 S HN 0.280 nan 8.310 nan 0.000 0.428 73 V N 1.383 121.309 119.914 0.021 0.000 2.250 73 V HA -0.208 3.913 4.120 0.001 0.000 0.253 73 V C 2.770 178.875 176.094 0.019 0.000 1.065 73 V CA 2.438 64.743 62.300 0.008 0.000 1.039 73 V CB -1.262 30.559 31.823 -0.003 0.000 0.647 73 V HN 0.681 nan 8.190 nan 0.000 0.446 74 S N -0.543 115.179 115.700 0.036 0.000 2.359 74 S HA -0.211 4.260 4.470 0.001 0.000 0.224 74 S C 2.101 176.733 174.600 0.054 0.000 1.035 74 S CA 1.792 60.020 58.200 0.047 0.000 1.018 74 S CB -0.376 62.859 63.200 0.059 0.000 0.876 74 S HN 0.652 nan 8.310 nan 0.000 0.448 75 A N 0.729 123.584 122.820 0.059 0.000 1.902 75 A HA -0.111 4.210 4.320 0.001 0.000 0.217 75 A C 2.163 179.744 177.584 -0.006 0.000 1.181 75 A CA 1.613 53.663 52.037 0.022 0.000 0.623 75 A CB -0.811 18.169 19.000 -0.034 0.000 0.818 75 A HN 0.712 nan 8.150 nan 0.000 0.443 76 Q N -1.027 118.761 119.800 -0.020 0.000 2.050 76 Q HA -0.254 4.087 4.340 0.001 0.000 0.202 76 Q C 2.367 178.383 176.000 0.027 0.000 0.980 76 Q CA 1.739 57.537 55.803 -0.008 0.000 0.840 76 Q CB -0.201 28.529 28.738 -0.015 0.000 0.898 76 Q HN 0.827 nan 8.270 nan 0.000 0.424 77 Q N 0.924 120.743 119.800 0.031 0.000 2.124 77 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 77 Q C 1.757 177.801 176.000 0.074 0.000 0.977 77 Q CA 1.254 57.082 55.803 0.043 0.000 0.850 77 Q CB 0.150 28.909 28.738 0.035 0.000 0.901 77 Q HN 0.226 nan 8.270 nan 0.000 0.429 78 K N 0.043 120.500 120.400 0.096 0.000 2.063 78 K HA -0.141 4.180 4.320 0.001 0.000 0.208 78 K C 2.146 178.908 176.600 0.270 0.000 1.048 78 K CA 1.185 57.578 56.287 0.178 0.000 0.928 78 K CB -0.084 32.509 32.500 0.155 0.000 0.713 78 K HN 0.242 nan 8.250 nan 0.000 0.442 79 L N 0.333 121.673 121.223 0.195 0.000 2.017 79 L HA -0.195 4.146 4.340 0.001 0.000 0.208 79 L C 2.520 179.477 176.870 0.146 0.000 1.073 79 L CA 1.401 56.377 54.840 0.227 0.000 0.745 79 L CB -0.281 41.846 42.059 0.113 0.000 0.894 79 L HN 0.143 nan 8.230 nan 0.000 0.432 80 R N -0.977 119.572 120.500 0.082 0.000 2.092 80 R HA -0.095 4.246 4.340 0.001 0.000 0.231 80 R C 2.206 178.520 176.300 0.024 0.000 1.119 80 R CA 1.658 57.785 56.100 0.044 0.000 0.970 80 R CB -0.442 29.876 30.300 0.030 0.000 0.864 80 R HN 0.291 nan 8.270 nan 0.000 0.440 81 T N 0.831 115.402 114.554 0.030 0.000 2.915 81 T HA -0.077 4.274 4.350 0.001 0.000 0.269 81 T C 0.803 175.476 174.700 -0.045 0.000 1.071 81 T CA 0.705 62.806 62.100 0.002 0.000 1.132 81 T CB -0.025 68.854 68.868 0.018 0.000 0.878 81 T HN 0.096 nan 8.240 nan 0.000 0.479 82 Q N 2.070 121.819 119.800 -0.085 0.000 2.349 82 Q HA 0.085 4.425 4.340 0.001 0.000 0.287 82 Q C -0.011 175.889 176.000 -0.166 0.000 1.044 82 Q CA 0.628 56.292 55.803 -0.232 0.000 0.918 82 Q CB 0.330 28.767 28.738 -0.502 0.000 1.242 82 Q HN 0.554 nan 8.270 nan 0.000 0.405 83 E N 2.143 122.239 120.200 -0.173 0.000 2.194 83 E HA 0.023 4.374 4.350 0.001 0.000 0.284 83 E C -0.142 176.382 176.600 -0.128 0.000 1.035 83 E CA -0.275 56.056 56.400 -0.115 0.000 0.836 83 E CB 0.274 29.917 29.700 -0.094 0.000 1.070 83 E HN 0.572 nan 8.360 nan 0.000 0.401 84 N N 3.720 122.368 118.700 -0.087 0.000 2.676 84 N HA -0.134 4.606 4.740 0.001 0.000 0.290 84 N C -2.248 173.203 175.510 -0.099 0.000 1.109 84 N CA -0.678 52.331 53.050 -0.068 0.000 0.779 84 N CB 0.083 38.540 38.487 -0.050 0.000 0.947 84 N HN 0.259 nan 8.380 nan 0.000 0.566 85 P HA 0.057 nan 4.420 nan 0.000 0.271 85 P C -0.269 177.040 177.300 0.015 0.000 1.216 85 P CA -0.219 62.807 63.100 -0.123 0.000 0.776 85 P CB 1.260 32.945 31.700 -0.024 0.000 0.881 86 S N 0.989 116.726 115.700 0.062 0.000 2.646 86 S HA 0.185 4.656 4.470 0.001 0.000 0.276 86 S C 1.407 176.076 174.600 0.115 0.000 1.222 86 S CA -0.266 57.980 58.200 0.077 0.000 1.014 86 S CB 0.416 63.654 63.200 0.063 0.000 0.991 86 S HN 0.436 nan 8.310 nan 0.000 0.533 87 T N 2.445 117.035 114.554 0.059 0.000 2.624 87 T HA -0.199 4.152 4.350 0.001 0.000 0.268 87 T C 2.255 176.944 174.700 -0.019 0.000 1.041 87 T CA 2.524 64.643 62.100 0.030 0.000 1.159 87 T CB -1.018 67.860 68.868 0.017 0.000 0.863 87 T HN 0.961 nan 8.240 nan 0.000 0.434 88 S N 1.432 117.114 115.700 -0.030 0.000 2.370 88 S HA -0.187 4.284 4.470 0.001 0.000 0.226 88 S C 1.863 176.401 174.600 -0.103 0.000 1.033 88 S CA 1.516 59.651 58.200 -0.108 0.000 1.011 88 S CB -1.118 62.046 63.200 -0.061 0.000 0.852 88 S HN 0.515 nan 8.310 nan 0.000 0.457 89 F N 2.108 122.006 119.950 -0.088 0.000 2.154 89 F HA -0.165 4.363 4.527 0.001 0.000 0.301 89 F C 2.303 178.063 175.800 -0.067 0.000 1.087 89 F CA 1.230 59.191 58.000 -0.064 0.000 1.274 89 F CB -0.912 38.066 39.000 -0.037 0.000 1.009 89 F HN 0.340 nan 8.300 nan 0.000 0.485 90 C N 0.524 119.718 119.300 -0.177 0.000 2.466 90 C HA -0.137 4.324 4.460 0.001 0.000 0.278 90 C C 2.660 177.489 174.990 -0.269 0.000 1.288 90 C CA 1.005 59.887 59.018 -0.226 0.000 1.722 90 C CB -1.291 26.449 27.740 -0.001 0.000 2.017 90 C HN 0.553 nan 8.230 nan 0.000 0.488 91 Q N 0.638 120.238 119.800 -0.334 0.000 2.096 91 Q HA -0.276 4.065 4.340 0.001 0.000 0.204 91 Q C 2.194 177.926 176.000 -0.448 0.000 0.982 91 Q CA 1.597 57.032 55.803 -0.614 0.000 0.850 91 Q CB -0.320 27.623 28.738 -1.325 0.000 0.901 91 Q HN 0.713 nan 8.270 nan 0.000 0.422 92 Q N -0.030 119.529 119.800 -0.403 0.000 2.135 92 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 92 Q C 2.210 178.082 176.000 -0.213 0.000 0.981 92 Q CA 1.549 57.192 55.803 -0.266 0.000 0.856 92 Q CB -0.025 28.559 28.738 -0.257 0.000 0.902 92 Q HN 0.216 nan 8.270 nan 0.000 0.425 93 V N 0.742 120.454 119.914 -0.337 0.000 2.270 93 V HA -0.255 3.866 4.120 0.001 0.000 0.245 93 V C 2.143 178.230 176.094 -0.012 0.000 1.043 93 V CA 1.538 63.705 62.300 -0.222 0.000 1.014 93 V CB -0.516 31.114 31.823 -0.321 0.000 0.645 93 V HN 0.369 nan 8.190 nan 0.000 0.447 94 L N 0.112 121.353 121.223 0.029 0.000 2.083 94 L HA -0.169 4.171 4.340 0.001 0.000 0.209 94 L C 2.768 179.800 176.870 0.270 0.000 1.083 94 L CA 1.504 56.454 54.840 0.183 0.000 0.752 94 L CB -0.883 41.317 42.059 0.235 0.000 0.899 94 L HN 0.380 nan 8.230 nan 0.000 0.433 95 A N 0.091 123.057 122.820 0.244 0.000 1.883 95 A HA -0.250 4.071 4.320 0.001 0.000 0.217 95 A C 1.944 179.611 177.584 0.139 0.000 1.186 95 A CA 2.105 54.277 52.037 0.225 0.000 0.624 95 A CB -0.556 18.564 19.000 0.199 0.000 0.822 95 A HN 0.374 nan 8.150 nan 0.000 0.444 96 D N -1.395 119.072 120.400 0.112 0.000 2.219 96 D HA -0.099 4.542 4.640 0.001 0.000 0.205 96 D C 1.552 177.937 176.300 0.142 0.000 0.970 96 D CA 0.956 55.016 54.000 0.100 0.000 0.851 96 D CB -0.329 40.514 40.800 0.073 0.000 0.943 96 D HN 0.470 nan 8.370 nan 0.000 0.488 97 F N 1.830 121.802 119.950 0.037 0.000 2.051 97 F HA -0.184 4.344 4.527 0.001 0.000 0.296 97 F C 2.076 177.903 175.800 0.045 0.000 1.122 97 F CA 1.165 59.201 58.000 0.059 0.000 1.201 97 F CB -0.236 38.799 39.000 0.058 0.000 0.978 97 F HN -0.178 nan 8.300 nan 0.000 0.472 98 I N 0.785 121.313 120.570 -0.070 0.000 2.493 98 I HA -0.136 4.035 4.170 0.001 0.000 0.254 98 I C 2.729 178.705 176.117 -0.235 0.000 1.160 98 I CA 1.343 62.482 61.300 -0.268 0.000 1.445 98 I CB -2.315 35.617 38.000 -0.113 0.000 1.086 98 I HN 0.345 nan 8.210 nan 0.000 0.433 99 G N 0.887 109.629 108.800 -0.097 0.000 2.432 99 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 99 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 99 G C 1.689 176.526 174.900 -0.106 0.000 1.135 99 G CA 0.741 45.796 45.100 -0.075 0.000 0.767 99 G HN 0.477 nan 8.290 nan 0.000 0.550 100 G N 0.525 109.267 108.800 -0.097 0.000 2.559 100 G HA2 -0.047 3.913 3.960 0.001 0.000 0.216 100 G HA3 -0.047 3.913 3.960 0.001 0.000 0.216 100 G C 1.564 176.342 174.900 -0.202 0.000 1.126 100 G CA 0.138 45.212 45.100 -0.042 0.000 0.778 100 G HN 0.446 nan 8.290 nan 0.000 0.543 101 L N -0.373 120.582 121.223 -0.445 0.000 2.465 101 L HA 0.083 4.424 4.340 0.001 0.000 0.224 101 L C 1.254 177.893 176.870 -0.386 0.000 1.145 101 L CA 0.223 54.641 54.840 -0.704 0.000 0.834 101 L CB -0.478 41.092 42.059 -0.815 0.000 0.944 101 L HN 0.432 nan 8.230 nan 0.000 0.451 102 N N 1.180 119.718 118.700 -0.269 0.000 2.705 102 N HA -0.217 4.524 4.740 0.001 0.000 0.255 102 N C -0.533 174.803 175.510 -0.289 0.000 1.008 102 N CA 0.171 53.075 53.050 -0.244 0.000 0.742 102 N CB -0.501 37.895 38.487 -0.152 0.000 0.906 102 N HN 0.245 nan 8.380 nan 0.000 0.541 103 D N 0.231 120.456 120.400 -0.292 0.000 2.549 103 D HA 0.156 4.797 4.640 0.001 0.000 0.251 103 D C 0.570 176.771 176.300 -0.165 0.000 1.153 103 D CA -0.593 53.294 54.000 -0.188 0.000 0.861 103 D CB 0.468 41.239 40.800 -0.047 0.000 1.207 103 D HN 0.145 nan 8.370 nan 0.000 0.543 104 F N 1.258 121.241 119.950 0.055 0.000 2.494 104 F HA -0.033 4.495 4.527 0.001 0.000 0.298 104 F C 1.998 177.887 175.800 0.148 0.000 1.106 104 F CA 0.838 58.902 58.000 0.105 0.000 1.452 104 F CB 0.016 39.150 39.000 0.223 0.000 1.085 104 F HN 0.548 nan 8.300 nan 0.000 0.569 105 H N -1.399 117.751 119.070 0.135 0.000 2.648 105 H HA 0.434 4.991 4.556 0.002 0.000 0.265 105 H C 0.650 175.950 175.328 -0.046 0.000 0.961 105 H CA -0.106 55.965 56.048 0.038 0.000 1.185 105 H CB 0.465 30.245 29.762 0.031 0.000 1.449 105 H HN 0.075 nan 8.280 nan 0.000 0.523 106 A N 1.371 124.220 122.820 0.049 0.000 2.253 106 A HA 0.596 4.916 4.320 0.001 0.000 0.316 106 A C 0.310 177.823 177.584 -0.118 0.000 1.327 106 A CA -0.031 51.949 52.037 -0.095 0.000 0.917 106 A CB 0.395 19.275 19.000 -0.200 0.000 1.162 106 A HN 0.373 nan 8.150 nan 0.000 0.535 107 G N -0.008 108.718 108.800 -0.122 0.000 2.645 107 G HA2 0.597 4.558 3.960 0.001 0.000 0.292 107 G HA3 0.597 4.558 3.960 0.001 0.000 0.292 107 G C -1.684 173.128 174.900 -0.147 0.000 1.415 107 G CA -0.451 44.582 45.100 -0.112 0.000 0.785 107 G HN 0.985 nan 8.290 nan 0.000 0.483 108 V N 0.389 120.194 119.914 -0.181 0.000 2.760 108 V HA 0.773 4.894 4.120 0.001 0.000 0.309 108 V C 0.093 175.844 176.094 -0.570 0.000 1.077 108 V CA -0.475 61.608 62.300 -0.361 0.000 0.910 108 V CB 1.775 33.391 31.823 -0.347 0.000 1.008 108 V HN 1.232 nan 8.190 nan 0.000 0.424 109 T N 0.581 114.695 114.554 -0.734 0.000 2.932 109 T HA 0.886 5.237 4.350 0.001 0.000 0.289 109 T C -0.959 173.124 174.700 -1.028 0.000 1.039 109 T CA -0.561 61.148 62.100 -0.652 0.000 1.024 109 T CB 1.921 70.567 68.868 -0.370 0.000 1.090 109 T HN 0.227 nan 8.240 nan 0.000 0.496 110 F N -0.786 119.004 119.950 -0.267 0.000 2.620 110 F HA 0.537 5.065 4.527 0.002 0.000 0.320 110 F C -0.285 175.347 175.800 -0.279 0.000 1.069 110 F CA -1.794 56.019 58.000 -0.312 0.000 0.953 110 F CB 1.559 40.462 39.000 -0.162 0.000 1.322 110 F HN 0.568 nan 8.300 nan 0.000 0.479 111 F N 1.920 121.957 119.950 0.144 0.000 2.661 111 F HA 0.530 5.058 4.527 0.001 0.000 0.356 111 F C 0.327 176.157 175.800 0.051 0.000 1.244 111 F CA -0.228 57.804 58.000 0.053 0.000 1.290 111 F CB -0.294 38.718 39.000 0.018 0.000 1.677 111 F HN 0.412 nan 8.300 nan 0.000 0.649 112 A N 2.492 125.424 122.820 0.187 0.000 2.408 112 A HA 0.518 4.838 4.320 0.001 0.000 0.295 112 A C 0.212 177.826 177.584 0.050 0.000 1.040 112 A CA -0.626 51.468 52.037 0.095 0.000 0.707 112 A CB 0.799 19.831 19.000 0.052 0.000 1.235 112 A HN 0.688 nan 8.150 nan 0.000 0.418 113 I N -0.368 120.214 120.570 0.020 0.000 3.883 113 I HA 0.279 4.450 4.170 0.001 0.000 0.326 113 I C 0.476 176.555 176.117 -0.064 0.000 1.283 113 I CA 0.046 61.338 61.300 -0.014 0.000 1.161 113 I CB 0.049 38.039 38.000 -0.016 0.000 1.012 113 I HN 0.693 nan 8.210 nan 0.000 0.421 114 E N 3.141 123.298 120.200 -0.072 0.000 2.299 114 E HA 0.198 4.549 4.350 0.001 0.000 0.272 114 E C -0.483 176.034 176.600 -0.139 0.000 1.043 114 E CA 0.008 56.320 56.400 -0.147 0.000 0.895 114 E CB 0.611 30.256 29.700 -0.092 0.000 1.011 114 E HN 0.595 nan 8.360 nan 0.000 0.432 115 S N 2.415 117.976 115.700 -0.232 0.000 2.607 115 S HA 0.819 5.290 4.470 0.001 0.000 0.273 115 S C -1.099 173.441 174.600 -0.100 0.000 1.148 115 S CA -0.858 57.276 58.200 -0.111 0.000 0.833 115 S CB 1.859 65.034 63.200 -0.041 0.000 1.130 115 S HN 0.573 nan 8.310 nan 0.000 0.470 116 A N 1.142 123.988 122.820 0.044 0.000 2.374 116 A HA 0.824 5.145 4.320 0.001 0.000 0.305 116 A C -1.636 176.214 177.584 0.443 0.000 1.053 116 A CA -0.654 51.469 52.037 0.143 0.000 0.726 116 A CB 1.159 19.953 19.000 -0.344 0.000 1.229 116 A HN 1.397 nan 8.150 nan 0.000 0.431 117 Y N 1.729 122.335 120.300 0.511 0.000 2.479 117 Y HA 0.641 5.192 4.550 0.002 0.000 0.338 117 Y C -1.947 174.124 175.900 0.285 0.000 1.055 117 Y CA -0.885 57.483 58.100 0.446 0.000 1.023 117 Y CB 1.539 40.123 38.460 0.206 0.000 1.287 117 Y HN 0.637 nan 8.280 nan 0.000 0.447 118 L N 8.093 128.966 121.223 -0.582 0.000 2.356 118 L HA 0.504 4.845 4.340 0.001 0.000 0.277 118 L C -2.141 173.843 176.870 -1.476 0.000 0.996 118 L CA -2.043 52.196 54.840 -1.001 0.000 0.822 118 L CB 2.599 44.028 42.059 -1.050 0.000 1.256 118 L HN 0.530 nan 8.230 nan 0.000 0.413 119 P HA 0.023 nan 4.420 nan 0.000 0.238 119 P C -1.284 175.540 177.300 -0.794 0.000 1.714 119 P CA 0.410 62.930 63.100 -0.967 0.000 0.908 119 P CB -0.666 30.715 31.700 -0.533 0.000 1.893 120 Y N -1.181 119.003 120.300 -0.194 0.000 2.442 120 Y HA 0.415 4.966 4.550 0.002 0.000 0.344 120 Y C 0.634 176.681 175.900 0.245 0.000 0.976 120 Y CA -1.050 57.084 58.100 0.057 0.000 1.040 120 Y CB 2.094 40.572 38.460 0.031 0.000 1.228 120 Y HN -0.231 nan 8.280 nan 0.000 0.451 121 T N 3.254 118.018 114.554 0.350 0.000 2.807 121 T HA 0.618 4.969 4.350 0.001 0.000 0.279 121 T C -0.717 174.005 174.700 0.036 0.000 0.993 121 T CA -0.642 61.563 62.100 0.174 0.000 0.970 121 T CB 1.408 70.325 68.868 0.081 0.000 0.950 121 T HN 0.318 nan 8.240 nan 0.000 0.441 122 V N 2.965 122.842 119.914 -0.061 0.000 2.769 122 V HA 0.598 4.719 4.120 0.001 0.000 0.312 122 V C -0.485 175.545 176.094 -0.107 0.000 1.061 122 V CA -0.857 61.337 62.300 -0.176 0.000 0.931 122 V CB 2.143 33.794 31.823 -0.287 0.000 1.010 122 V HN 0.830 nan 8.190 nan 0.000 0.433 123 Q N 2.363 122.113 119.800 -0.083 0.000 2.323 123 Q HA 0.446 4.787 4.340 0.001 0.000 0.271 123 Q C -0.958 175.047 176.000 0.008 0.000 1.048 123 Q CA -0.744 55.036 55.803 -0.038 0.000 0.792 123 Q CB 2.128 30.784 28.738 -0.137 0.000 1.280 123 Q HN 0.705 nan 8.270 nan 0.000 0.441 124 K N 1.900 122.294 120.400 -0.010 0.000 2.297 124 K HA 0.233 4.553 4.320 0.001 0.000 0.286 124 K C -0.446 176.082 176.600 -0.121 0.000 1.053 124 K CA -0.127 56.004 56.287 -0.260 0.000 0.940 124 K CB 0.787 33.098 32.500 -0.316 0.000 1.019 124 K HN 0.698 nan 8.250 nan 0.000 0.475 125 S N 2.166 117.785 115.700 -0.135 0.000 2.632 125 S HA 0.051 4.522 4.470 0.001 0.000 0.271 125 S C 1.307 175.883 174.600 -0.040 0.000 1.260 125 S CA -0.099 58.100 58.200 -0.002 0.000 1.010 125 S CB 1.592 64.849 63.200 0.096 0.000 0.965 125 S HN 0.744 nan 8.310 nan 0.000 0.534 126 S N 1.329 117.039 115.700 0.017 0.000 2.381 126 S HA -0.299 4.171 4.470 0.001 0.000 0.230 126 S C 1.257 175.845 174.600 -0.020 0.000 1.052 126 S CA 1.809 60.012 58.200 0.005 0.000 1.068 126 S CB -1.375 61.844 63.200 0.031 0.000 0.918 126 S HN 0.969 nan 8.310 nan 0.000 0.448 127 D N 0.679 121.069 120.400 -0.016 0.000 2.371 127 D HA 0.253 4.894 4.640 0.001 0.000 0.221 127 D C 1.446 177.710 176.300 -0.059 0.000 0.986 127 D CA 0.887 54.874 54.000 -0.021 0.000 0.899 127 D CB -0.731 40.070 40.800 0.001 0.000 0.902 127 D HN 0.766 nan 8.370 nan 0.000 0.530 128 G N -0.563 108.157 108.800 -0.132 0.000 2.211 128 G HA2 -0.247 3.714 3.960 0.001 0.000 0.201 128 G HA3 -0.247 3.714 3.960 0.001 0.000 0.201 128 G C 0.270 174.926 174.900 -0.407 0.000 0.997 128 G CA -0.282 44.683 45.100 -0.226 0.000 0.652 128 G HN 0.414 nan 8.290 nan 0.000 0.500 129 R N -0.586 119.719 120.500 -0.325 0.000 2.531 129 R HA 0.603 4.944 4.340 0.001 0.000 0.273 129 R C -0.725 175.194 176.300 -0.635 0.000 1.070 129 R CA -0.213 55.653 56.100 -0.389 0.000 1.112 129 R CB 0.394 30.516 30.300 -0.297 0.000 1.049 129 R HN 0.090 nan 8.270 nan 0.000 0.508 130 F N 2.212 121.917 119.950 -0.407 0.000 2.375 130 F HA 0.315 4.842 4.527 0.001 0.000 0.361 130 F C -0.530 174.966 175.800 -0.508 0.000 1.117 130 F CA -0.612 57.176 58.000 -0.353 0.000 1.037 130 F CB 0.728 39.555 39.000 -0.289 0.000 1.192 130 F HN 0.324 nan 8.300 nan 0.000 0.452 131 Y N 1.942 122.209 120.300 -0.056 0.000 2.387 131 Y HA 0.446 4.997 4.550 0.001 0.000 0.330 131 Y C -0.285 175.549 175.900 -0.111 0.000 1.133 131 Y CA -1.141 56.920 58.100 -0.065 0.000 1.152 131 Y CB 0.997 39.396 38.460 -0.102 0.000 1.215 131 Y HN 0.354 nan 8.280 nan 0.000 0.466 132 F N 2.215 122.212 119.950 0.078 0.000 2.471 132 F HA 0.156 4.684 4.527 0.001 0.000 0.365 132 F C 1.113 176.892 175.800 -0.036 0.000 1.095 132 F CA -0.230 57.775 58.000 0.009 0.000 1.174 132 F CB 0.672 39.654 39.000 -0.031 0.000 1.105 132 F HN 0.408 nan 8.300 nan 0.000 0.535 133 V N -1.282 118.615 119.914 -0.028 0.000 3.644 133 V HA 0.296 4.417 4.120 0.001 0.000 0.267 133 V C -0.292 175.740 176.094 -0.103 0.000 1.277 133 V CA 0.339 62.516 62.300 -0.204 0.000 1.096 133 V CB 0.101 31.455 31.823 -0.781 0.000 0.828 133 V HN 0.671 nan 8.190 nan 0.000 0.446 134 D N -1.129 119.283 120.400 0.021 0.000 2.836 134 D HA 0.645 5.286 4.640 0.001 0.000 0.215 134 D C -1.246 175.160 176.300 0.178 0.000 1.255 134 D CA -0.291 53.775 54.000 0.111 0.000 0.822 134 D CB 2.280 43.163 40.800 0.139 0.000 1.656 134 D HN 0.084 nan 8.370 nan 0.000 0.511 138 F N 1.674 121.630 119.950 0.010 0.000 2.732 138 F HA 0.380 4.908 4.527 0.001 0.000 0.303 138 F C 1.746 177.547 175.800 0.002 0.000 1.110 138 F CA -0.187 57.819 58.000 0.009 0.000 1.355 138 F CB 0.459 39.464 39.000 0.009 0.000 1.081 138 F HN 0.411 nan 8.300 nan 0.000 0.565 139 S N 0.277 116.043 115.700 0.109 0.000 2.572 139 S HA 0.112 4.583 4.470 0.001 0.000 0.279 139 S C 1.100 175.719 174.600 0.031 0.000 1.341 139 S CA 0.159 58.397 58.200 0.064 0.000 1.043 139 S CB 0.569 63.793 63.200 0.041 0.000 0.887 139 S HN 0.289 nan 8.310 nan 0.000 0.516 140 S N 2.102 117.808 115.700 0.010 0.000 2.749 140 S HA 0.324 4.795 4.470 0.001 0.000 0.246 140 S C 0.603 175.167 174.600 -0.060 0.000 1.023 140 S CA -0.537 57.653 58.200 -0.017 0.000 1.012 140 S CB 0.037 63.244 63.200 0.011 0.000 0.942 140 S HN 0.783 nan 8.310 nan 0.000 0.531 141 E N 0.966 121.114 120.200 -0.086 0.000 2.435 141 E HA 0.175 4.526 4.350 0.001 0.000 0.195 141 E C -0.106 176.364 176.600 -0.216 0.000 1.029 141 E CA 0.478 56.805 56.400 -0.122 0.000 0.865 141 E CB 0.197 29.831 29.700 -0.110 0.000 0.833 141 E HN 0.509 nan 8.360 nan 0.000 0.510 142 I N 0.858 121.246 120.570 -0.303 0.000 2.509 142 I HA 0.381 4.552 4.170 0.001 0.000 0.293 142 I C -0.032 175.854 176.117 -0.384 0.000 1.020 142 I CA -0.527 60.462 61.300 -0.518 0.000 1.088 142 I CB 1.800 39.189 38.000 -1.018 0.000 1.267 142 I HN -0.132 nan 8.210 nan 0.000 0.430 143 R N 2.668 122.970 120.500 -0.329 0.000 2.892 143 R HA 0.635 4.976 4.340 0.001 0.000 0.265 143 R C -0.946 175.295 176.300 -0.099 0.000 1.025 143 R CA -1.032 54.971 56.100 -0.162 0.000 0.982 143 R CB 2.515 32.770 30.300 -0.075 0.000 1.185 143 R HN 0.287 nan 8.270 nan 0.000 0.484 144 V N 1.802 121.721 119.914 0.007 0.000 2.540 144 V HA 0.150 4.271 4.120 0.001 0.000 0.297 144 V C 1.222 177.409 176.094 0.154 0.000 1.024 144 V CA 2.195 64.556 62.300 0.100 0.000 1.105 144 V CB 0.744 32.630 31.823 0.105 0.000 0.938 144 V HN 1.145 nan 8.190 nan 0.000 0.482 145 G N 4.080 113.001 108.800 0.201 0.000 2.218 145 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 145 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 145 G C -0.060 174.985 174.900 0.242 0.000 0.994 145 G CA -0.076 45.153 45.100 0.216 0.000 0.637 145 G HN 0.646 nan 8.290 nan 0.000 0.505 146 D N 0.900 121.414 120.400 0.190 0.000 2.357 146 D HA 0.495 5.136 4.640 0.001 0.000 0.242 146 D C 0.496 176.970 176.300 0.290 0.000 1.153 146 D CA 0.195 54.274 54.000 0.132 0.000 0.918 146 D CB 1.175 41.930 40.800 -0.076 0.000 1.181 146 D HN 0.586 nan 8.370 nan 0.000 0.435 147 E N 1.045 121.310 120.200 0.109 0.000 2.166 147 E HA 0.343 4.694 4.350 0.001 0.000 0.275 147 E C -1.180 175.428 176.600 0.014 0.000 0.941 147 E CA -0.902 55.438 56.400 -0.101 0.000 0.784 147 E CB 1.068 30.552 29.700 -0.360 0.000 1.115 147 E HN 0.149 nan 8.360 nan 0.000 0.399 148 L N 5.578 126.782 121.223 -0.031 0.000 2.319 148 L HA 0.212 4.553 4.340 0.001 0.000 0.280 148 L C -0.410 176.429 176.870 -0.052 0.000 1.099 148 L CA 0.438 55.271 54.840 -0.013 0.000 0.828 148 L CB 0.714 42.636 42.059 -0.229 0.000 1.150 148 L HN 0.917 nan 8.230 nan 0.000 0.442 149 L N 2.950 124.153 121.223 -0.034 0.000 2.600 149 L HA 0.392 4.733 4.340 0.001 0.000 0.213 149 L C 0.282 177.120 176.870 -0.053 0.000 1.045 149 L CA 0.050 54.866 54.840 -0.039 0.000 0.863 149 L CB 0.314 42.356 42.059 -0.029 0.000 1.189 149 L HN 0.613 nan 8.230 nan 0.000 0.484 150 E N -0.745 119.427 120.200 -0.046 0.000 2.429 150 E HA 0.532 4.883 4.350 0.001 0.000 0.276 150 E C -1.515 175.064 176.600 -0.035 0.000 0.953 150 E CA -0.609 55.762 56.400 -0.048 0.000 0.787 150 E CB 3.440 33.121 29.700 -0.031 0.000 1.307 150 E HN -0.302 nan 8.360 nan 0.000 0.458 151 V N 2.132 122.027 119.914 -0.033 0.000 2.488 151 V HA 0.171 4.292 4.120 0.001 0.000 0.293 151 V C -0.496 175.602 176.094 0.008 0.000 1.027 151 V CA -0.566 61.734 62.300 -0.000 0.000 0.862 151 V CB 1.417 33.246 31.823 0.010 0.000 1.008 151 V HN 0.820 nan 8.190 nan 0.000 0.428 152 D N 4.182 124.591 120.400 0.015 0.000 2.945 152 D HA -0.200 4.441 4.640 0.001 0.000 0.225 152 D C 1.310 177.614 176.300 0.008 0.000 1.158 152 D CA 1.887 55.901 54.000 0.022 0.000 0.805 152 D CB -0.953 39.875 40.800 0.048 0.000 1.098 152 D HN 1.421 nan 8.370 nan 0.000 0.426 153 G N -1.223 107.574 108.800 -0.004 0.000 2.241 153 G HA2 -0.152 3.809 3.960 0.001 0.000 0.244 153 G HA3 -0.152 3.809 3.960 0.001 0.000 0.244 153 G C 0.423 175.315 174.900 -0.013 0.000 0.998 153 G CA 0.619 45.714 45.100 -0.007 0.000 0.621 153 G HN 1.209 nan 8.290 nan 0.000 0.519 154 A N 1.859 124.669 122.820 -0.017 0.000 2.306 154 A HA 0.775 5.096 4.320 0.001 0.000 0.314 154 A C -1.819 175.738 177.584 -0.046 0.000 1.164 154 A CA -1.174 50.846 52.037 -0.028 0.000 0.822 154 A CB 1.023 20.004 19.000 -0.031 0.000 1.130 154 A HN 0.230 nan 8.150 nan 0.000 0.496 155 P HA 0.062 nan 4.420 nan 0.000 0.268 155 P C 1.230 178.464 177.300 -0.109 0.000 1.204 155 P CA -0.019 63.046 63.100 -0.058 0.000 0.768 155 P CB 0.725 32.407 31.700 -0.030 0.000 0.842 156 V N 3.603 123.415 119.914 -0.170 0.000 2.242 156 V HA -0.355 3.766 4.120 0.001 0.000 0.257 156 V C 2.554 178.452 176.094 -0.327 0.000 1.073 156 V CA 2.561 64.656 62.300 -0.341 0.000 1.058 156 V CB -1.822 29.630 31.823 -0.619 0.000 0.664 156 V HN 0.518 nan 8.190 nan 0.000 0.451 157 Q N -0.126 119.560 119.800 -0.189 0.000 2.152 157 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 157 Q C 1.928 177.860 176.000 -0.115 0.000 0.985 157 Q CA 2.050 57.804 55.803 -0.081 0.000 0.863 157 Q CB -0.532 28.241 28.738 0.058 0.000 0.904 157 Q HN 0.684 nan 8.270 nan 0.000 0.422 158 D N -0.596 119.742 120.400 -0.104 0.000 2.078 158 D HA -0.109 4.532 4.640 0.001 0.000 0.193 158 D C 1.913 178.119 176.300 -0.156 0.000 0.990 158 D CA 1.129 55.069 54.000 -0.099 0.000 0.827 158 D CB -0.284 40.477 40.800 -0.065 0.000 0.975 158 D HN 0.059 nan 8.370 nan 0.000 0.451 159 V N 1.084 120.899 119.914 -0.166 0.000 2.380 159 V HA -0.232 3.889 4.120 0.001 0.000 0.251 159 V C 2.638 178.565 176.094 -0.279 0.000 1.063 159 V CA 1.165 63.358 62.300 -0.179 0.000 1.055 159 V CB -0.484 31.245 31.823 -0.157 0.000 0.657 159 V HN 0.247 nan 8.190 nan 0.000 0.455 160 L N 0.017 121.024 121.223 -0.359 0.000 2.083 160 L HA -0.159 4.182 4.340 0.001 0.000 0.209 160 L C 2.638 178.953 176.870 -0.925 0.000 1.083 160 L CA 1.557 56.077 54.840 -0.533 0.000 0.752 160 L CB -0.693 41.106 42.059 -0.435 0.000 0.899 160 L HN 0.395 nan 8.230 nan 0.000 0.433 161 A N -0.423 121.978 122.820 -0.698 0.000 2.125 161 A HA -0.165 4.156 4.320 0.001 0.000 0.219 161 A C 2.148 179.478 177.584 -0.423 0.000 1.156 161 A CA 1.808 53.449 52.037 -0.660 0.000 0.671 161 A CB -0.708 18.195 19.000 -0.161 0.000 0.794 161 A HN 0.544 nan 8.150 nan 0.000 0.459 162 T N -3.370 110.981 114.554 -0.338 0.000 3.107 162 T HA 0.320 4.670 4.350 0.001 0.000 0.249 162 T C 1.187 175.769 174.700 -0.196 0.000 1.096 162 T CA 0.351 62.337 62.100 -0.190 0.000 1.012 162 T CB -0.158 68.635 68.868 -0.126 0.000 0.977 162 T HN 0.301 nan 8.240 nan 0.000 0.527 163 L N -0.620 120.406 121.223 -0.329 0.000 2.664 163 L HA 0.392 4.733 4.340 0.001 0.000 0.233 163 L C 0.159 176.961 176.870 -0.114 0.000 1.113 163 L CA -0.464 54.239 54.840 -0.228 0.000 0.896 163 L CB -0.038 41.867 42.059 -0.258 0.000 1.163 163 L HN 0.204 nan 8.230 nan 0.000 0.497 164 Y N 0.945 121.159 120.300 -0.144 0.000 2.296 164 Y HA 0.344 4.895 4.550 0.001 0.000 0.343 164 Y C 1.308 177.176 175.900 -0.052 0.000 1.292 164 Y CA -0.747 57.243 58.100 -0.183 0.000 1.490 164 Y CB -0.040 38.101 38.460 -0.532 0.000 1.359 164 Y HN -0.116 nan 8.280 nan 0.000 0.599 165 G N -0.330 108.593 108.800 0.206 0.000 2.557 165 G HA2 0.315 4.276 3.960 0.001 0.000 0.292 165 G HA3 0.315 4.276 3.960 0.001 0.000 0.292 165 G C 0.607 175.582 174.900 0.125 0.000 1.237 165 G CA -0.301 44.876 45.100 0.128 0.000 0.978 165 G HN 0.609 nan 8.290 nan 0.000 0.498 166 S N 0.135 115.888 115.700 0.089 0.000 2.370 166 S HA -0.116 4.355 4.470 0.001 0.000 0.226 166 S C 1.194 175.848 174.600 0.089 0.000 1.033 166 S CA 0.945 59.198 58.200 0.088 0.000 1.011 166 S CB -0.095 63.156 63.200 0.086 0.000 0.852 166 S HN 0.560 nan 8.310 nan 0.000 0.457 167 N N 1.268 120.013 118.700 0.075 0.000 2.761 167 N HA 0.091 4.832 4.740 0.001 0.000 0.317 167 N C -0.595 174.931 175.510 0.026 0.000 1.546 167 N CA -0.031 53.047 53.050 0.048 0.000 1.015 167 N CB 0.111 38.625 38.487 0.044 0.000 1.343 167 N HN 0.503 nan 8.380 nan 0.000 0.504 168 H N 1.502 120.546 119.070 -0.042 0.000 2.897 168 H HA 0.049 4.606 4.556 0.001 0.000 0.347 168 H C 0.157 175.414 175.328 -0.118 0.000 1.068 168 H CA 0.759 56.743 56.048 -0.108 0.000 1.426 168 H CB 0.923 30.598 29.762 -0.145 0.000 1.410 168 H HN 0.057 nan 8.280 nan 0.000 0.597 169 K N 3.193 123.183 120.400 -0.684 0.000 2.592 169 K HA 0.106 4.427 4.320 0.001 0.000 0.203 169 K C 0.864 177.153 176.600 -0.517 0.000 1.070 169 K CA 0.307 56.331 56.287 -0.438 0.000 1.062 169 K CB 0.944 33.301 32.500 -0.238 0.000 0.814 169 K HN 0.949 nan 8.250 nan 0.000 0.502 170 G N 3.080 111.262 108.800 -1.029 0.000 2.296 170 G HA2 -0.334 3.627 3.960 0.001 0.000 0.282 170 G HA3 -0.334 3.627 3.960 0.001 0.000 0.282 170 G C 0.391 175.160 174.900 -0.219 0.000 1.014 170 G CA 1.308 46.120 45.100 -0.479 0.000 0.812 170 G HN 0.457 nan 8.290 nan 0.000 0.508 171 T N -3.658 110.768 114.554 -0.214 0.000 2.882 171 T HA 0.695 5.046 4.350 0.001 0.000 0.287 171 T C 1.750 176.468 174.700 0.030 0.000 1.014 171 T CA 0.396 62.472 62.100 -0.041 0.000 1.049 171 T CB 1.778 70.655 68.868 0.016 0.000 1.001 171 T HN 1.304 nan 8.240 nan 0.000 0.525 172 A N 1.832 124.681 122.820 0.049 0.000 1.940 172 A HA 0.103 4.424 4.320 0.001 0.000 0.219 172 A C 2.647 180.299 177.584 0.112 0.000 1.176 172 A CA 1.989 54.071 52.037 0.076 0.000 0.631 172 A CB -1.555 17.471 19.000 0.044 0.000 0.814 172 A HN 1.288 nan 8.150 nan 0.000 0.446 173 A N -0.082 122.800 122.820 0.103 0.000 1.883 173 A HA -0.219 4.102 4.320 0.001 0.000 0.217 173 A C 1.928 179.708 177.584 0.327 0.000 1.186 173 A CA 1.781 53.901 52.037 0.138 0.000 0.624 173 A CB -0.599 18.470 19.000 0.116 0.000 0.822 173 A HN 0.657 nan 8.150 nan 0.000 0.444 174 E N -0.653 119.748 120.200 0.335 0.000 2.077 174 E HA -0.176 4.175 4.350 0.001 0.000 0.193 174 E C 2.100 178.922 176.600 0.370 0.000 0.989 174 E CA 0.954 57.566 56.400 0.353 0.000 0.800 174 E CB -0.170 29.631 29.700 0.168 0.000 0.746 174 E HN 0.578 nan 8.360 nan 0.000 0.452 175 E N 0.636 121.026 120.200 0.316 0.000 2.049 175 E HA -0.180 4.171 4.350 0.001 0.000 0.198 175 E C 2.252 179.045 176.600 0.322 0.000 1.007 175 E CA 1.225 57.852 56.400 0.378 0.000 0.809 175 E CB -0.062 29.813 29.700 0.291 0.000 0.749 175 E HN 0.085 nan 8.360 nan 0.000 0.450 176 S N 0.371 116.226 115.700 0.259 0.000 2.402 176 S HA -0.099 4.372 4.470 0.001 0.000 0.229 176 S C 1.982 176.728 174.600 0.243 0.000 1.021 176 S CA 0.857 59.191 58.200 0.224 0.000 0.974 176 S CB -0.075 63.239 63.200 0.192 0.000 0.800 176 S HN 0.390 nan 8.310 nan 0.000 0.484 177 A N 1.652 124.661 122.820 0.315 0.000 1.902 177 A HA 0.123 4.444 4.320 0.001 0.000 0.217 177 A C 2.354 180.087 177.584 0.249 0.000 1.181 177 A CA 1.635 53.877 52.037 0.341 0.000 0.623 177 A CB -1.041 18.260 19.000 0.502 0.000 0.818 177 A HN 0.509 nan 8.150 nan 0.000 0.443 178 A N -0.670 122.306 122.820 0.259 0.000 1.898 178 A HA -0.004 4.317 4.320 0.001 0.000 0.216 178 A C 2.054 179.660 177.584 0.036 0.000 1.181 178 A CA 1.562 53.691 52.037 0.154 0.000 0.620 178 A CB -0.532 18.598 19.000 0.217 0.000 0.819 178 A HN 0.419 nan 8.150 nan 0.000 0.442 179 L N 0.172 121.434 121.223 0.065 0.000 2.042 179 L HA -0.139 4.202 4.340 0.001 0.000 0.210 179 L C 2.426 179.267 176.870 -0.048 0.000 1.076 179 L CA 1.820 56.642 54.840 -0.031 0.000 0.749 179 L CB -1.163 40.929 42.059 0.056 0.000 0.893 179 L HN 0.414 nan 8.230 nan 0.000 0.432 180 R N -1.598 118.933 120.500 0.052 0.000 2.159 180 R HA -0.134 4.207 4.340 0.001 0.000 0.237 180 R C 1.885 178.220 176.300 0.058 0.000 1.131 180 R CA 1.668 57.815 56.100 0.079 0.000 0.982 180 R CB -0.281 30.098 30.300 0.132 0.000 0.868 180 R HN 0.364 nan 8.270 nan 0.000 0.453 181 T N 1.169 115.731 114.554 0.013 0.000 3.043 181 T HA 0.053 4.404 4.350 0.001 0.000 0.263 181 T C 1.679 176.333 174.700 -0.077 0.000 1.094 181 T CA 0.092 62.174 62.100 -0.030 0.000 1.127 181 T CB 0.066 68.876 68.868 -0.097 0.000 0.905 181 T HN 0.158 nan 8.240 nan 0.000 0.490 182 L N 0.242 121.340 121.223 -0.209 0.000 2.034 182 L HA -0.151 4.190 4.340 0.001 0.000 0.217 182 L C 1.088 177.884 176.870 -0.123 0.000 1.077 182 L CA 1.983 56.596 54.840 -0.377 0.000 0.769 182 L CB -0.242 41.278 42.059 -0.899 0.000 0.890 182 L HN 0.377 nan 8.230 nan 0.000 0.435 183 F N -2.068 117.971 119.950 0.148 0.000 2.668 183 F HA 0.194 4.722 4.527 0.001 0.000 0.301 183 F C 0.568 176.583 175.800 0.357 0.000 1.106 183 F CA -0.464 57.654 58.000 0.196 0.000 1.289 183 F CB 0.756 39.737 39.000 -0.031 0.000 1.006 183 F HN -0.112 nan 8.300 nan 0.000 0.535 184 S N 1.147 117.128 115.700 0.469 0.000 2.775 184 S HA 0.504 4.975 4.470 0.001 0.000 0.277 184 S C -0.523 174.221 174.600 0.240 0.000 1.156 184 S CA -0.687 57.772 58.200 0.432 0.000 1.081 184 S CB 0.524 63.953 63.200 0.381 0.000 1.054 184 S HN 0.060 nan 8.310 nan 0.000 0.482 188 S N 0.394 116.106 115.700 0.020 0.000 2.442 188 S HA 0.057 4.528 4.470 0.001 0.000 0.236 188 S C 1.258 175.916 174.600 0.098 0.000 1.007 188 S CA 1.482 59.730 58.200 0.079 0.000 0.965 188 S CB -0.397 62.812 63.200 0.015 0.000 0.773 188 S HN 0.469 nan 8.310 nan 0.000 0.504 189 L N 0.658 121.838 121.223 -0.073 0.000 2.769 189 L HA 0.388 4.729 4.340 0.001 0.000 0.240 189 L C 1.649 178.414 176.870 -0.176 0.000 1.163 189 L CA 0.264 54.979 54.840 -0.208 0.000 0.962 189 L CB -0.071 41.674 42.059 -0.523 0.000 1.258 189 L HN 0.571 nan 8.230 nan 0.000 0.513 190 G N -0.700 108.087 108.800 -0.020 0.000 2.179 190 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 190 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 190 G C 0.304 175.166 174.900 -0.064 0.000 0.977 190 G CA -0.095 44.956 45.100 -0.081 0.000 0.641 190 G HN 0.383 nan 8.290 nan 0.000 0.533 191 H N 0.099 119.168 119.070 -0.002 0.000 2.730 191 H HA 0.418 4.975 4.556 0.002 0.000 0.376 191 H C 0.637 175.936 175.328 -0.049 0.000 1.299 191 H CA 0.055 56.090 56.048 -0.021 0.000 1.447 191 H CB 0.549 30.304 29.762 -0.012 0.000 1.493 191 H HN 0.263 nan 8.280 nan 0.000 0.619 192 K N 1.337 121.794 120.400 0.095 0.000 2.281 192 K HA 0.267 4.588 4.320 0.001 0.000 0.272 192 K C -0.992 175.599 176.600 -0.014 0.000 1.048 192 K CA -0.503 55.797 56.287 0.021 0.000 0.898 192 K CB 0.565 33.068 32.500 0.006 0.000 1.128 192 K HN 0.221 nan 8.250 nan 0.000 0.460 193 V N 7.573 127.483 119.914 -0.007 0.000 2.439 193 V HA 0.130 4.251 4.120 0.001 0.000 0.271 193 V C -1.356 174.674 176.094 -0.107 0.000 1.040 193 V CA -1.131 61.142 62.300 -0.044 0.000 1.002 193 V CB 0.253 32.107 31.823 0.052 0.000 1.000 193 V HN 0.816 nan 8.190 nan 0.000 0.477 194 P HA 0.572 nan 4.420 nan 0.000 0.293 194 P C -0.516 176.509 177.300 -0.458 0.000 1.304 194 P CA -0.275 62.582 63.100 -0.406 0.000 0.767 194 P CB 1.624 32.964 31.700 -0.599 0.000 1.247 195 S N -3.628 111.849 115.700 -0.371 0.000 2.655 195 S HA 0.642 5.112 4.470 0.001 0.000 0.266 195 S C -0.088 174.521 174.600 0.015 0.000 1.149 195 S CA 0.027 58.081 58.200 -0.244 0.000 0.818 195 S CB 0.619 63.454 63.200 -0.607 0.000 1.130 195 S HN 1.026 nan 8.310 nan 0.000 0.476 196 G N 0.833 109.674 108.800 0.069 0.000 2.681 196 G HA2 -0.052 3.909 3.960 0.001 0.000 0.220 196 G HA3 -0.052 3.909 3.960 0.001 0.000 0.220 196 G C -0.805 174.224 174.900 0.214 0.000 1.353 196 G CA -0.344 44.818 45.100 0.102 0.000 0.872 196 G HN 0.918 nan 8.290 nan 0.000 0.557 197 R N -0.620 119.953 120.500 0.122 0.000 2.528 197 R HA 0.713 5.054 4.340 0.001 0.000 0.271 197 R C 0.196 176.550 176.300 0.089 0.000 1.056 197 R CA 0.260 56.410 56.100 0.082 0.000 1.117 197 R CB 1.464 31.785 30.300 0.035 0.000 1.085 197 R HN 0.737 nan 8.270 nan 0.000 0.530 198 T N -0.289 114.270 114.554 0.009 0.000 2.868 198 T HA 0.287 4.638 4.350 0.001 0.000 0.306 198 T C -1.235 173.435 174.700 -0.049 0.000 1.224 198 T CA -0.519 61.584 62.100 0.005 0.000 1.012 198 T CB 1.868 70.743 68.868 0.012 0.000 1.221 198 T HN 0.441 nan 8.240 nan 0.000 0.499 199 T N 3.997 118.535 114.554 -0.027 0.000 2.788 199 T HA 0.552 4.903 4.350 0.001 0.000 0.296 199 T C -0.388 174.287 174.700 -0.043 0.000 1.009 199 T CA -0.435 61.641 62.100 -0.040 0.000 0.949 199 T CB 0.112 68.966 68.868 -0.023 0.000 0.946 199 T HN 0.394 nan 8.240 nan 0.000 0.453 200 L N 3.350 124.532 121.223 -0.069 0.000 2.307 200 L HA 0.554 4.894 4.340 0.001 0.000 0.282 200 L C 0.413 177.253 176.870 -0.050 0.000 1.051 200 L CA -0.835 53.974 54.840 -0.052 0.000 0.804 200 L CB 1.233 43.243 42.059 -0.081 0.000 1.197 200 L HN 0.381 nan 8.230 nan 0.000 0.431 201 K N 5.216 125.600 120.400 -0.028 0.000 2.367 201 K HA 0.535 4.856 4.320 0.001 0.000 0.263 201 K C -0.712 175.877 176.600 -0.019 0.000 1.000 201 K CA -0.497 55.772 56.287 -0.030 0.000 0.891 201 K CB 1.001 33.486 32.500 -0.025 0.000 1.117 201 K HN 0.625 nan 8.250 nan 0.000 0.443 202 I N 0.393 120.942 120.570 -0.036 0.000 2.822 202 I HA 0.609 4.779 4.170 0.001 0.000 0.312 202 I C -0.825 175.260 176.117 -0.052 0.000 1.011 202 I CA -1.266 60.019 61.300 -0.025 0.000 1.105 202 I CB 1.807 39.767 38.000 -0.066 0.000 1.291 202 I HN 0.542 nan 8.210 nan 0.000 0.474 203 R N 3.511 123.978 120.500 -0.055 0.000 2.360 203 R HA 0.488 4.829 4.340 0.001 0.000 0.318 203 R C -0.939 175.282 176.300 -0.133 0.000 0.950 203 R CA -0.522 55.529 56.100 -0.081 0.000 0.837 203 R CB 1.156 31.419 30.300 -0.061 0.000 1.165 203 R HN 0.723 nan 8.270 nan 0.000 0.458 204 R N 5.014 125.362 120.500 -0.252 0.000 2.641 204 R HA 0.139 4.480 4.340 0.001 0.000 0.269 204 R C -1.563 174.436 176.300 -0.501 0.000 1.074 204 R CA -1.591 54.231 56.100 -0.463 0.000 1.133 204 R CB 0.563 30.372 30.300 -0.818 0.000 1.029 204 R HN 0.590 nan 8.270 nan 0.000 0.488 205 P HA -0.192 nan 4.420 nan 0.000 0.218 205 P C 0.403 177.660 177.300 -0.071 0.000 1.147 205 P CA 1.674 64.701 63.100 -0.122 0.000 0.827 205 P CB -0.053 31.700 31.700 0.088 0.000 0.778 206 F N -2.551 117.445 119.950 0.076 0.000 2.730 206 F HA 0.712 5.240 4.527 0.002 0.000 0.295 206 F C 1.426 177.251 175.800 0.042 0.000 1.143 206 F CA -0.802 57.232 58.000 0.056 0.000 1.367 206 F CB -0.590 38.435 39.000 0.042 0.000 0.970 206 F HN 0.096 nan 8.300 nan 0.000 0.514 207 G N 0.317 109.160 108.800 0.072 0.000 2.336 207 G HA2 -0.311 3.650 3.960 0.001 0.000 0.233 207 G HA3 -0.311 3.650 3.960 0.001 0.000 0.233 207 G C 0.511 175.457 174.900 0.076 0.000 1.053 207 G CA 0.131 45.286 45.100 0.092 0.000 0.625 207 G HN 0.814 nan 8.290 nan 0.000 0.511 208 T N 0.440 115.084 114.554 0.150 0.000 2.899 208 T HA 0.577 4.927 4.350 0.001 0.000 0.295 208 T C 0.455 175.159 174.700 0.006 0.000 1.033 208 T CA 0.986 63.165 62.100 0.131 0.000 1.084 208 T CB 1.620 70.672 68.868 0.307 0.000 0.979 208 T HN 1.472 nan 8.240 nan 0.000 0.532 209 T N 0.158 114.723 114.554 0.017 0.000 2.932 209 T HA 0.810 5.161 4.350 0.001 0.000 0.289 209 T C -0.626 174.069 174.700 -0.010 0.000 1.039 209 T CA -1.243 60.846 62.100 -0.017 0.000 1.024 209 T CB 1.555 70.415 68.868 -0.014 0.000 1.090 209 T HN 0.692 nan 8.240 nan 0.000 0.496 210 R N 0.485 120.965 120.500 -0.032 0.000 2.774 210 R HA 0.495 4.836 4.340 0.001 0.000 0.272 210 R C -1.245 175.028 176.300 -0.045 0.000 1.000 210 R CA -0.715 55.366 56.100 -0.032 0.000 0.906 210 R CB 2.214 32.488 30.300 -0.043 0.000 1.227 210 R HN 0.835 nan 8.270 nan 0.000 0.468 211 E N 1.126 121.301 120.200 -0.041 0.000 2.155 211 E HA 0.357 4.708 4.350 0.001 0.000 0.264 211 E C -0.955 175.611 176.600 -0.057 0.000 0.886 211 E CA -0.600 55.773 56.400 -0.045 0.000 0.752 211 E CB 2.152 31.834 29.700 -0.030 0.000 1.133 211 E HN 0.147 nan 8.360 nan 0.000 0.414 212 V N 4.054 123.920 119.914 -0.081 0.000 2.435 212 V HA 0.357 4.478 4.120 0.001 0.000 0.290 212 V C 0.298 176.341 176.094 -0.085 0.000 1.030 212 V CA -0.829 61.414 62.300 -0.095 0.000 0.881 212 V CB 1.485 33.218 31.823 -0.150 0.000 0.983 212 V HN 0.553 nan 8.190 nan 0.000 0.445 213 R N 3.517 123.978 120.500 -0.065 0.000 2.202 213 R HA 0.546 4.887 4.340 0.001 0.000 0.334 213 R C -0.712 175.550 176.300 -0.062 0.000 1.036 213 R CA 0.009 56.077 56.100 -0.053 0.000 0.878 213 R CB 1.305 31.586 30.300 -0.032 0.000 1.067 213 R HN 0.732 nan 8.270 nan 0.000 0.457 214 V N 0.294 120.158 119.914 -0.084 0.000 3.074 214 V HA 0.631 4.752 4.120 0.001 0.000 0.314 214 V C -0.614 175.418 176.094 -0.103 0.000 1.117 214 V CA -1.134 61.107 62.300 -0.099 0.000 1.014 214 V CB 2.396 34.136 31.823 -0.139 0.000 1.057 214 V HN 0.575 nan 8.190 nan 0.000 0.438 215 K N 1.618 121.969 120.400 -0.081 0.000 2.345 215 K HA 0.426 4.746 4.320 0.001 0.000 0.255 215 K C -1.432 175.183 176.600 0.026 0.000 0.934 215 K CA -0.618 55.668 56.287 -0.001 0.000 0.801 215 K CB 1.465 33.992 32.500 0.044 0.000 1.137 215 K HN 0.824 nan 8.250 nan 0.000 0.424 216 W N 3.400 124.718 121.300 0.029 0.000 2.264 216 W HA 0.129 4.790 4.660 0.002 0.000 0.331 216 W C 0.598 177.184 176.519 0.112 0.000 1.364 216 W CA -0.192 57.190 57.345 0.061 0.000 1.253 216 W CB 0.437 29.964 29.460 0.111 0.000 1.215 216 W HN 0.323 nan 8.180 nan 0.000 0.561 217 R N 3.413 124.142 120.500 0.381 0.000 2.343 217 R HA 0.079 4.420 4.340 0.001 0.000 0.326 217 R C -0.872 175.651 176.300 0.371 0.000 1.055 217 R CA -0.410 55.879 56.100 0.315 0.000 0.961 217 R CB 0.107 30.597 30.300 0.317 0.000 0.978 217 R HN 0.415 nan 8.270 nan 0.000 0.443 218 Y N 2.831 123.233 120.300 0.170 0.000 2.341 218 Y HA 0.331 4.882 4.550 0.002 0.000 0.337 218 Y C -0.728 175.217 175.900 0.076 0.000 1.014 218 Y CA -0.798 57.371 58.100 0.115 0.000 1.111 218 Y CB 1.256 39.768 38.460 0.086 0.000 1.194 218 Y HN 0.192 nan 8.280 nan 0.000 0.462 219 V N 9.296 128.850 119.914 -0.599 0.000 2.350 219 V HA 0.359 4.480 4.120 0.001 0.000 0.285 219 V C -2.127 173.514 176.094 -0.754 0.000 1.014 219 V CA -2.034 60.005 62.300 -0.436 0.000 0.831 219 V CB 1.337 33.022 31.823 -0.230 0.000 1.000 219 V HN 0.705 nan 8.190 nan 0.000 0.433 220 P HA 0.083 nan 4.420 nan 0.000 0.269 220 P C -0.403 176.821 177.300 -0.127 0.000 1.215 220 P CA -0.246 62.745 63.100 -0.181 0.000 0.780 220 P CB 1.001 32.760 31.700 0.097 0.000 0.898 221 E N 0.892 121.067 120.200 -0.042 0.000 2.351 221 E HA 0.210 4.561 4.350 0.001 0.000 0.266 221 E C 1.295 177.891 176.600 -0.007 0.000 1.031 221 E CA 0.426 56.811 56.400 -0.024 0.000 0.911 221 E CB -0.352 29.353 29.700 0.009 0.000 0.986 221 E HN 0.571 nan 8.360 nan 0.000 0.446 222 G N 3.025 111.817 108.800 -0.013 0.000 3.088 222 G HA2 0.082 4.043 3.960 0.001 0.000 0.217 222 G HA3 0.082 4.043 3.960 0.001 0.000 0.217 222 G C -0.353 174.547 174.900 0.001 0.000 1.159 222 G CA -0.120 44.977 45.100 -0.005 0.000 0.760 222 G HN 0.374 nan 8.290 nan 0.000 0.550 223 V N 1.887 121.806 119.914 0.009 0.000 2.275 223 V HA 0.526 4.647 4.120 0.001 0.000 0.272 223 V C 1.019 177.123 176.094 0.016 0.000 1.028 223 V CA -1.034 61.274 62.300 0.014 0.000 0.810 223 V CB 0.624 32.468 31.823 0.034 0.000 1.043 223 V HN 0.244 nan 8.190 nan 0.000 0.453 224 G N 3.272 112.079 108.800 0.011 0.000 2.163 224 G HA2 -0.077 3.884 3.960 0.001 0.000 0.239 224 G HA3 -0.077 3.884 3.960 0.001 0.000 0.239 224 G C 0.126 175.036 174.900 0.017 0.000 1.148 224 G CA 0.078 45.185 45.100 0.013 0.000 0.880 224 G HN 0.728 nan 8.290 nan 0.000 0.466 225 D N 2.028 122.439 120.400 0.018 0.000 2.417 225 D HA -0.021 4.620 4.640 0.001 0.000 0.250 225 D C 1.530 177.842 176.300 0.019 0.000 1.166 225 D CA -0.314 53.698 54.000 0.020 0.000 0.881 225 D CB 0.933 41.745 40.800 0.020 0.000 1.164 225 D HN 0.253 nan 8.370 nan 0.000 0.467 226 L N 4.211 125.448 121.223 0.023 0.000 2.046 226 L HA -0.213 4.128 4.340 0.001 0.000 0.208 226 L C 2.378 179.259 176.870 0.019 0.000 1.077 226 L CA 1.493 56.346 54.840 0.022 0.000 0.747 226 L CB -0.208 41.868 42.059 0.029 0.000 0.896 226 L HN 0.586 nan 8.230 nan 0.000 0.432 227 A N -1.109 121.724 122.820 0.022 0.000 1.978 227 A HA -0.232 4.089 4.320 0.001 0.000 0.220 227 A C 2.164 179.753 177.584 0.010 0.000 1.170 227 A CA 2.351 54.398 52.037 0.017 0.000 0.636 227 A CB -0.852 18.159 19.000 0.018 0.000 0.810 227 A HN 0.472 nan 8.150 nan 0.000 0.448 228 T N -0.339 114.222 114.554 0.010 0.000 2.995 228 T HA 0.085 4.436 4.350 0.001 0.000 0.269 228 T C 1.501 176.205 174.700 0.006 0.000 1.091 228 T CA 1.304 63.408 62.100 0.007 0.000 1.128 228 T CB -0.234 68.639 68.868 0.009 0.000 0.891 228 T HN 0.514 nan 8.240 nan 0.000 0.492 229 I N 0.406 120.980 120.570 0.008 0.000 3.708 229 I HA 0.211 4.382 4.170 0.001 0.000 0.302 229 I C 2.731 178.851 176.117 0.006 0.000 1.255 229 I CA 0.122 61.425 61.300 0.006 0.000 1.362 229 I CB -0.367 37.636 38.000 0.006 0.000 1.100 229 I HN 0.081 nan 8.210 nan 0.000 0.434 230 A N 3.174 125.998 122.820 0.008 0.000 1.894 230 A HA -0.218 4.102 4.320 0.001 0.000 0.220 230 A C 0.294 177.881 177.584 0.005 0.000 1.237 230 A CA 2.554 54.596 52.037 0.008 0.000 0.660 230 A CB -2.320 16.686 19.000 0.009 0.000 0.835 230 A HN 0.323 nan 8.150 nan 0.000 0.461 231 P HA -0.127 nan 4.420 nan 0.000 0.221 231 P C 1.198 178.499 177.300 0.001 0.000 1.145 231 P CA 1.969 65.070 63.100 0.002 0.000 0.795 231 P CB -0.313 31.387 31.700 0.000 0.000 0.775 232 S N -1.563 114.138 115.700 0.002 0.000 2.577 232 S HA 0.155 4.626 4.470 0.001 0.000 0.219 232 S C 0.793 175.394 174.600 0.001 0.000 0.962 232 S CA -0.520 57.680 58.200 0.001 0.000 0.921 232 S CB -0.927 62.273 63.200 0.001 0.000 0.789 232 S HN 0.014 nan 8.310 nan 0.000 0.497 233 I N 3.613 124.184 120.570 0.002 0.000 2.278 233 I HA 0.298 4.469 4.170 0.001 0.000 0.296 233 I C 0.466 176.584 176.117 0.002 0.000 1.121 233 I CA -0.514 60.788 61.300 0.002 0.000 1.267 233 I CB 0.251 38.253 38.000 0.004 0.000 1.447 233 I HN 0.033 nan 8.210 nan 0.000 0.509 234 R N 4.045 124.546 120.500 0.001 0.000 2.560 234 R HA 0.545 4.886 4.340 0.001 0.000 0.270 234 R C 0.007 176.307 176.300 0.001 0.000 1.074 234 R CA -0.562 55.538 56.100 0.001 0.000 1.140 234 R CB 1.084 31.384 30.300 -0.000 0.000 1.073 234 R HN 0.631 nan 8.270 nan 0.000 0.527 235 A N 3.930 126.750 122.820 0.001 0.000 2.498 235 A HA 0.245 4.565 4.320 0.001 0.000 0.239 235 A C -1.601 175.983 177.584 0.000 0.000 1.068 235 A CA -0.774 51.263 52.037 0.001 0.000 0.766 235 A CB -0.660 18.341 19.000 0.001 0.000 1.003 235 A HN 0.492 nan 8.150 nan 0.000 0.497 236 P HA 0.288 nan 4.420 nan 0.000 0.272 236 P C -1.125 176.174 177.300 -0.001 0.000 1.223 236 P CA -0.003 63.097 63.100 -0.001 0.000 0.784 236 P CB 0.670 32.369 31.700 -0.001 0.000 0.923 237 Q N 0.765 120.565 119.800 -0.001 0.000 2.352 237 Q HA 0.492 4.833 4.340 0.001 0.000 0.270 237 Q C -0.853 175.146 176.000 -0.001 0.000 1.006 237 Q CA -1.002 54.801 55.803 -0.001 0.000 0.880 237 Q CB 0.918 29.655 28.738 -0.001 0.000 1.392 237 Q HN 0.226 nan 8.270 nan 0.000 0.401 238 L N 2.291 123.513 121.223 -0.001 0.000 2.474 238 L HA 0.114 4.455 4.340 0.001 0.000 0.259 238 L C 0.489 177.358 176.870 -0.002 0.000 1.232 238 L CA -0.416 54.423 54.840 -0.001 0.000 0.821 238 L CB 0.060 42.118 42.059 -0.001 0.000 1.108 238 L HN 0.830 nan 8.230 nan 0.000 0.495 285 Y N 0.251 120.636 120.300 0.143 0.000 2.485 285 Y HA 0.320 4.871 4.550 0.001 0.000 0.260 285 Y C 1.472 177.458 175.900 0.143 0.000 1.173 285 Y CA -0.830 57.337 58.100 0.112 0.000 1.252 285 Y CB 0.539 38.983 38.460 -0.026 0.000 1.123 285 Y HN 0.384 nan 8.280 nan 0.000 0.524 286 N N 1.766 120.614 118.700 0.246 0.000 2.468 286 N HA 0.021 4.762 4.740 0.001 0.000 0.265 286 N C -0.214 175.398 175.510 0.170 0.000 1.199 286 N CA 0.247 53.411 53.050 0.189 0.000 0.928 286 N CB 0.421 38.996 38.487 0.146 0.000 1.059 286 N HN 0.200 nan 8.380 nan 0.000 0.467 287 I N 2.386 123.054 120.570 0.164 0.000 2.741 287 I HA -0.082 4.089 4.170 0.001 0.000 0.288 287 I C 1.593 177.775 176.117 0.108 0.000 1.192 287 I CA 0.812 62.206 61.300 0.157 0.000 1.426 287 I CB 0.119 38.199 38.000 0.132 0.000 1.367 287 I HN 0.820 nan 8.210 nan 0.000 0.563 288 G N 3.932 112.795 108.800 0.106 0.000 2.213 288 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 288 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 288 G C 0.519 175.450 174.900 0.051 0.000 0.991 288 G CA 0.152 45.289 45.100 0.063 0.000 0.629 288 G HN 0.690 nan 8.290 nan 0.000 0.517 289 S N 0.731 116.475 115.700 0.073 0.000 2.702 289 S HA 0.285 4.756 4.470 0.001 0.000 0.314 289 S C 1.907 176.534 174.600 0.045 0.000 1.244 289 S CA 1.353 59.590 58.200 0.062 0.000 1.058 289 S CB 0.447 63.694 63.200 0.079 0.000 0.783 289 S HN 0.510 nan 8.310 nan 0.000 0.503 290 T N 4.280 118.852 114.554 0.031 0.000 2.708 290 T HA -0.090 4.261 4.350 0.001 0.000 0.266 290 T C 1.081 175.820 174.700 0.065 0.000 1.037 290 T CA 1.554 63.671 62.100 0.028 0.000 1.146 290 T CB -0.308 68.564 68.868 0.006 0.000 0.865 290 T HN 0.651 nan 8.240 nan 0.000 0.435 291 D N 0.098 120.532 120.400 0.057 0.000 2.347 291 D HA 0.264 4.905 4.640 0.001 0.000 0.213 291 D C 1.389 177.713 176.300 0.039 0.000 0.985 291 D CA 0.733 54.772 54.000 0.065 0.000 0.879 291 D CB -0.275 40.547 40.800 0.038 0.000 0.919 291 D HN 0.485 nan 8.370 nan 0.000 0.526 292 G N 1.086 109.895 108.800 0.016 0.000 2.645 292 G HA2 -0.285 3.676 3.960 0.001 0.000 0.246 292 G HA3 -0.285 3.676 3.960 0.001 0.000 0.246 292 G C 0.269 175.093 174.900 -0.128 0.000 1.322 292 G CA 0.098 45.158 45.100 -0.066 0.000 0.898 292 G HN 0.340 nan 8.290 nan 0.000 0.573 293 F N -1.793 117.982 119.950 -0.293 0.000 2.781 293 F HA 0.664 5.192 4.527 0.001 0.000 0.322 293 F C 0.476 175.981 175.800 -0.491 0.000 1.108 293 F CA -0.848 56.834 58.000 -0.530 0.000 1.179 293 F CB -0.039 38.298 39.000 -1.105 0.000 1.072 293 F HN 0.344 nan 8.300 nan 0.000 0.545 294 L N 4.385 125.262 121.223 -0.577 0.000 2.326 294 L HA 0.438 4.779 4.340 0.001 0.000 0.278 294 L C -1.850 174.900 176.870 -0.199 0.000 1.092 294 L CA -1.883 52.708 54.840 -0.414 0.000 0.810 294 L CB 0.863 42.754 42.059 -0.280 0.000 1.153 294 L HN -0.062 nan 8.230 nan 0.000 0.439 295 P HA 0.149 nan 4.420 nan 0.000 0.276 295 P C -0.651 176.566 177.300 -0.138 0.000 1.252 295 P CA -0.481 62.579 63.100 -0.068 0.000 0.802 295 P CB 1.006 32.731 31.700 0.042 0.000 1.035 296 V N -0.245 119.546 119.914 -0.205 0.000 2.928 296 V HA -0.063 4.057 4.120 0.001 0.000 0.307 296 V C 1.817 177.869 176.094 -0.070 0.000 1.105 296 V CA 0.161 62.291 62.300 -0.283 0.000 1.223 296 V CB -0.876 30.673 31.823 -0.456 0.000 0.930 296 V HN 0.588 nan 8.190 nan 0.000 0.499 297 I N -0.039 120.575 120.570 0.074 0.000 3.428 297 I HA 0.612 4.783 4.170 0.001 0.000 0.286 297 I C 0.869 177.053 176.117 0.112 0.000 1.287 297 I CA 0.792 62.168 61.300 0.126 0.000 1.396 297 I CB -0.442 37.676 38.000 0.197 0.000 1.062 297 I HN 1.027 nan 8.210 nan 0.000 0.471 298 G N 1.492 110.341 108.800 0.082 0.000 2.320 298 G HA2 0.191 4.152 3.960 0.001 0.000 0.297 298 G HA3 0.191 4.152 3.960 0.001 0.000 0.297 298 G C -3.163 171.760 174.900 0.038 0.000 1.344 298 G CA -0.775 44.365 45.100 0.067 0.000 0.851 298 G HN -0.080 nan 8.290 nan 0.000 0.567 299 P HA 0.193 nan 4.420 nan 0.000 0.253 299 P C 0.457 177.790 177.300 0.055 0.000 1.170 299 P CA 0.228 63.343 63.100 0.026 0.000 0.806 299 P CB 0.447 32.169 31.700 0.036 0.000 0.775 300 V N 6.180 126.095 119.914 0.002 0.000 2.540 300 V HA -0.060 4.061 4.120 0.001 0.000 0.297 300 V C 1.827 177.982 176.094 0.102 0.000 1.024 300 V CA 0.497 62.825 62.300 0.047 0.000 1.105 300 V CB -0.028 31.737 31.823 -0.097 0.000 0.938 300 V HN 0.524 nan 8.190 nan 0.000 0.482 301 I N 0.946 121.635 120.570 0.199 0.000 3.936 301 I HA 0.560 4.731 4.170 0.001 0.000 0.330 301 I C -0.240 176.066 176.117 0.314 0.000 1.509 301 I CA -0.295 61.124 61.300 0.198 0.000 1.126 301 I CB 0.248 38.357 38.000 0.181 0.000 1.115 301 I HN 0.633 nan 8.210 nan 0.000 0.424 302 W N 2.672 124.038 121.300 0.110 0.000 3.370 302 W HA 0.420 5.081 4.660 0.001 0.000 0.304 302 W C -2.311 174.292 176.519 0.140 0.000 1.161 302 W CA -0.465 56.938 57.345 0.097 0.000 1.132 302 W CB 0.573 30.085 29.460 0.087 0.000 1.377 302 W HN 0.339 nan 8.180 nan 0.000 0.568 303 E N 1.475 120.904 120.200 -1.285 0.000 2.478 303 E HA 0.347 4.698 4.350 0.001 0.000 0.293 303 E C -0.594 175.204 176.600 -1.336 0.000 1.011 303 E CA -0.035 55.735 56.400 -1.051 0.000 0.834 303 E CB 1.323 30.835 29.700 -0.313 0.000 1.226 303 E HN 0.460 nan 8.360 nan 0.000 0.419 304 S N 2.697 117.799 115.700 -0.998 0.000 2.439 304 S HA -0.022 4.449 4.470 0.001 0.000 0.224 304 S C 0.951 175.439 174.600 -0.186 0.000 1.029 304 S CA 0.923 58.838 58.200 -0.474 0.000 0.946 304 S CB -0.462 62.691 63.200 -0.078 0.000 0.797 304 S HN 0.727 nan 8.310 nan 0.000 0.504 305 E N 0.591 120.728 120.200 -0.105 0.000 3.343 305 E HA -0.241 4.110 4.350 0.001 0.000 0.281 305 E C 1.039 177.641 176.600 0.004 0.000 0.914 305 E CA 0.465 56.845 56.400 -0.034 0.000 0.884 305 E CB -1.833 27.825 29.700 -0.070 0.000 1.445 305 E HN 0.733 nan 8.360 nan 0.000 0.468 306 G N 0.734 109.552 108.800 0.029 0.000 2.609 306 G HA2 -0.041 3.920 3.960 0.001 0.000 0.167 306 G HA3 -0.041 3.920 3.960 0.001 0.000 0.167 306 G C 0.985 175.919 174.900 0.058 0.000 1.668 306 G CA 0.638 45.769 45.100 0.050 0.000 0.886 306 G HN 0.143 nan 8.290 nan 0.000 0.378 307 L N -1.349 119.928 121.223 0.089 0.000 2.354 307 L HA 0.469 4.810 4.340 0.001 0.000 0.212 307 L C 0.159 176.961 176.870 -0.113 0.000 1.091 307 L CA 0.268 55.097 54.840 -0.019 0.000 0.828 307 L CB 0.014 42.040 42.059 -0.056 0.000 0.973 307 L HN 0.170 nan 8.230 nan 0.000 0.461 308 F N -0.653 119.364 119.950 0.113 0.000 2.470 308 F HA 0.440 4.968 4.527 0.001 0.000 0.329 308 F C 0.632 176.509 175.800 0.128 0.000 1.072 308 F CA -0.798 57.280 58.000 0.130 0.000 0.989 308 F CB 0.783 39.888 39.000 0.176 0.000 1.193 308 F HN -0.321 nan 8.300 nan 0.000 0.481 309 R N 1.971 122.686 120.500 0.358 0.000 2.210 309 R HA 0.688 5.029 4.340 0.001 0.000 0.338 309 R C -1.438 175.102 176.300 0.401 0.000 1.062 309 R CA -0.123 56.166 56.100 0.314 0.000 0.902 309 R CB 0.026 30.504 30.300 0.297 0.000 1.050 309 R HN 0.780 nan 8.270 nan 0.000 0.461 310 A N 4.854 127.896 122.820 0.371 0.000 2.459 310 A HA 0.542 4.863 4.320 0.001 0.000 0.296 310 A C -1.824 176.046 177.584 0.477 0.000 1.039 310 A CA -0.732 51.562 52.037 0.427 0.000 0.698 310 A CB 1.038 20.233 19.000 0.326 0.000 1.261 310 A HN 0.795 nan 8.150 nan 0.000 0.405 311 Y N -0.421 120.201 120.300 0.536 0.000 2.670 311 Y HA 0.841 5.392 4.550 0.001 0.000 0.334 311 Y C -1.453 174.842 175.900 0.658 0.000 1.185 311 Y CA -1.617 56.770 58.100 0.477 0.000 1.053 311 Y CB 0.966 39.544 38.460 0.197 0.000 1.298 311 Y HN 0.533 nan 8.280 nan 0.000 0.459 312 I N 2.147 123.199 120.570 0.804 0.000 2.509 312 I HA 0.654 4.824 4.170 0.001 0.000 0.293 312 I C -0.227 176.206 176.117 0.527 0.000 1.020 312 I CA -0.645 60.991 61.300 0.560 0.000 1.088 312 I CB 2.025 40.313 38.000 0.480 0.000 1.267 312 I HN 0.799 nan 8.210 nan 0.000 0.430 313 S N 3.131 119.069 115.700 0.395 0.000 2.911 313 S HA 0.700 5.171 4.470 0.001 0.000 0.319 313 S C -0.322 174.407 174.600 0.216 0.000 1.154 313 S CA -0.191 58.206 58.200 0.329 0.000 0.857 313 S CB 1.673 65.127 63.200 0.424 0.000 1.279 313 S HN 0.745 nan 8.310 nan 0.000 0.593 314 S N -0.056 115.745 115.700 0.168 0.000 2.667 314 S HA 0.927 5.398 4.470 0.001 0.000 0.292 314 S C -0.311 174.367 174.600 0.129 0.000 1.108 314 S CA -0.069 58.209 58.200 0.130 0.000 0.992 314 S CB 0.885 64.140 63.200 0.091 0.000 1.269 314 S HN 1.699 nan 8.310 nan 0.000 0.528 315 V N -1.138 118.842 119.914 0.111 0.000 3.097 315 V HA 0.515 4.636 4.120 0.001 0.000 0.263 315 V C -2.052 174.103 176.094 0.102 0.000 1.857 315 V CA -0.238 62.132 62.300 0.117 0.000 0.960 315 V CB 1.442 33.352 31.823 0.146 0.000 1.360 315 V HN 1.244 nan 8.190 nan 0.000 0.456 316 T N 3.236 117.850 114.554 0.099 0.000 3.355 316 T HA 0.389 4.740 4.350 0.001 0.000 0.324 316 T C -1.154 173.599 174.700 0.089 0.000 0.932 316 T CA -0.223 61.919 62.100 0.069 0.000 1.032 316 T CB 0.805 69.690 68.868 0.030 0.000 1.027 316 T HN 1.127 nan 8.240 nan 0.000 0.456 317 D N 1.659 122.140 120.400 0.135 0.000 2.341 317 D HA 0.145 4.786 4.640 0.001 0.000 0.235 317 D C 1.670 178.009 176.300 0.065 0.000 1.265 317 D CA 0.008 54.074 54.000 0.110 0.000 0.888 317 D CB 0.274 41.163 40.800 0.149 0.000 1.192 317 D HN 0.479 nan 8.370 nan 0.000 0.462 318 G N -0.546 108.285 108.800 0.051 0.000 2.498 318 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 318 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 318 G C 0.860 175.778 174.900 0.031 0.000 1.119 318 G CA 0.453 45.575 45.100 0.037 0.000 0.766 318 G HN 0.476 nan 8.290 nan 0.000 0.552 319 D N 0.007 120.430 120.400 0.037 0.000 2.312 319 D HA 0.159 4.800 4.640 0.001 0.000 0.211 319 D C 2.062 178.373 176.300 0.018 0.000 0.964 319 D CA 1.121 55.138 54.000 0.029 0.000 0.877 319 D CB -0.127 40.695 40.800 0.036 0.000 0.924 319 D HN 0.415 nan 8.370 nan 0.000 0.515 320 G N 0.514 109.324 108.800 0.017 0.000 2.163 320 G HA2 -0.278 3.683 3.960 0.001 0.000 0.213 320 G HA3 -0.278 3.683 3.960 0.001 0.000 0.213 320 G C 0.333 175.218 174.900 -0.025 0.000 0.991 320 G CA 0.078 45.179 45.100 0.001 0.000 0.653 320 G HN 0.436 nan 8.290 nan 0.000 0.518 321 K N 0.974 121.351 120.400 -0.037 0.000 2.144 321 K HA 0.658 4.979 4.320 0.001 0.000 0.270 321 K C 0.046 176.488 176.600 -0.263 0.000 1.005 321 K CA -0.103 56.102 56.287 -0.136 0.000 0.932 321 K CB 0.691 33.122 32.500 -0.115 0.000 1.021 321 K HN 0.083 nan 8.250 nan 0.000 0.462 322 S N 2.485 117.969 115.700 -0.359 0.000 2.501 322 S HA 0.432 4.903 4.470 0.001 0.000 0.301 322 S C -1.112 173.170 174.600 -0.529 0.000 1.096 322 S CA -0.924 57.088 58.200 -0.313 0.000 1.063 322 S CB 0.777 63.904 63.200 -0.121 0.000 1.042 322 S HN 0.540 nan 8.310 nan 0.000 0.494 323 H N 1.022 120.114 119.070 0.037 0.000 2.797 323 H HA 0.430 4.987 4.556 0.001 0.000 0.372 323 H C -0.758 174.602 175.328 0.053 0.000 1.168 323 H CA -0.859 55.211 56.048 0.037 0.000 1.163 323 H CB 1.463 31.243 29.762 0.029 0.000 1.778 323 H HN 0.421 nan 8.280 nan 0.000 0.551 324 K N 1.872 122.382 120.400 0.183 0.000 2.281 324 K HA 0.420 4.741 4.320 0.001 0.000 0.272 324 K C -0.772 175.906 176.600 0.130 0.000 1.048 324 K CA -0.492 55.881 56.287 0.144 0.000 0.898 324 K CB 1.486 34.058 32.500 0.120 0.000 1.128 324 K HN 0.144 nan 8.250 nan 0.000 0.460 325 V N 1.999 121.987 119.914 0.123 0.000 2.513 325 V HA 0.441 4.562 4.120 0.001 0.000 0.299 325 V C 0.589 176.696 176.094 0.022 0.000 1.035 325 V CA -0.935 61.399 62.300 0.057 0.000 0.889 325 V CB 1.786 33.648 31.823 0.065 0.000 0.988 325 V HN 0.897 nan 8.190 nan 0.000 0.440 326 G N 2.195 110.894 108.800 -0.169 0.000 2.451 326 G HA2 0.648 4.609 3.960 0.001 0.000 0.303 326 G HA3 0.648 4.609 3.960 0.001 0.000 0.303 326 G C -1.501 173.158 174.900 -0.401 0.000 1.166 326 G CA -0.319 44.574 45.100 -0.346 0.000 0.884 326 G HN 0.563 nan 8.290 nan 0.000 0.514 327 F N 1.768 121.418 119.950 -0.501 0.000 2.557 327 F HA 0.641 5.169 4.527 0.001 0.000 0.316 327 F C -1.198 174.479 175.800 -0.204 0.000 1.141 327 F CA -1.189 56.508 58.000 -0.506 0.000 0.922 327 F CB 1.847 40.252 39.000 -0.991 0.000 1.194 327 F HN 0.416 nan 8.300 nan 0.000 0.443 328 L N 7.360 128.233 121.223 -0.583 0.000 2.464 328 L HA 0.576 4.917 4.340 0.001 0.000 0.266 328 L C -1.727 174.942 176.870 -0.336 0.000 0.965 328 L CA -0.592 54.143 54.840 -0.175 0.000 0.833 328 L CB 2.017 44.065 42.059 -0.018 0.000 1.296 328 L HN 0.888 nan 8.230 nan 0.000 0.405 329 R N 5.709 126.193 120.500 -0.026 0.000 2.310 329 R HA 0.567 4.908 4.340 0.001 0.000 0.324 329 R C -1.179 175.200 176.300 0.132 0.000 0.955 329 R CA -0.592 55.506 56.100 -0.004 0.000 0.830 329 R CB 1.085 31.469 30.300 0.140 0.000 1.154 329 R HN 0.701 nan 8.270 nan 0.000 0.458 330 I N 8.342 128.916 120.570 0.007 0.000 2.301 330 I HA 0.227 4.398 4.170 0.001 0.000 0.292 330 I C -1.326 174.741 176.117 -0.083 0.000 1.046 330 I CA -2.027 59.264 61.300 -0.016 0.000 1.282 330 I CB 1.823 39.622 38.000 -0.335 0.000 1.409 330 I HN 0.520 nan 8.210 nan 0.000 0.484 331 P HA -0.002 nan 4.420 nan 0.000 0.226 331 P C 0.536 177.799 177.300 -0.062 0.000 1.161 331 P CA 0.879 63.967 63.100 -0.020 0.000 0.804 331 P CB 0.768 32.469 31.700 0.002 0.000 0.829 332 T N -2.397 112.066 114.554 -0.151 0.000 2.718 332 T HA 0.412 4.763 4.350 0.001 0.000 0.306 332 T C -1.545 173.026 174.700 -0.215 0.000 1.485 332 T CA -0.417 61.615 62.100 -0.114 0.000 0.997 332 T CB 0.263 69.118 68.868 -0.022 0.000 1.504 332 T HN -0.221 nan 8.240 nan 0.000 0.497 333 Y N 0.541 120.965 120.300 0.207 0.000 2.719 333 Y HA 0.508 5.059 4.550 0.001 0.000 0.251 333 Y C 1.448 177.517 175.900 0.282 0.000 1.159 333 Y CA -0.509 57.846 58.100 0.424 0.000 1.166 333 Y CB 1.047 39.682 38.460 0.291 0.000 1.219 333 Y HN 0.446 nan 8.280 nan 0.000 0.551 334 S N 1.672 117.445 115.700 0.122 0.000 2.449 334 S HA 0.041 4.512 4.470 0.001 0.000 0.237 334 S C 1.396 175.773 174.600 -0.372 0.000 1.214 334 S CA -0.621 57.504 58.200 -0.125 0.000 1.226 334 S CB -0.545 62.596 63.200 -0.099 0.000 0.904 334 S HN 0.630 nan 8.310 nan 0.000 0.490 335 W N 1.292 122.301 121.300 -0.486 0.000 2.231 335 W HA -0.366 4.295 4.660 0.001 0.000 0.323 335 W C 0.505 176.582 176.519 -0.735 0.000 1.306 335 W CA 1.791 58.717 57.345 -0.700 0.000 1.323 335 W CB -1.411 27.413 29.460 -1.060 0.000 1.120 335 W HN 0.492 nan 8.180 nan 0.000 0.503 336 Q N 1.207 120.286 119.800 -1.201 0.000 2.561 336 Q HA -0.025 4.316 4.340 0.001 0.000 0.217 336 Q C 0.254 176.009 176.000 -0.409 0.000 0.980 336 Q CA 1.303 56.537 55.803 -0.948 0.000 0.927 336 Q CB -0.510 27.701 28.738 -0.879 0.000 0.980 336 Q HN 0.290 nan 8.270 nan 0.000 0.525 340 D N 0.831 121.245 120.400 0.024 0.000 2.811 340 D HA -0.233 4.408 4.640 0.001 0.000 0.231 340 D C -0.586 175.730 176.300 0.026 0.000 1.157 340 D CA 1.087 55.093 54.000 0.008 0.000 0.716 340 D CB -1.101 39.696 40.800 -0.005 0.000 1.077 340 D HN 0.250 nan 8.370 nan 0.000 0.428 341 F N 1.992 121.907 119.950 -0.059 0.000 2.404 341 F HA 0.252 4.779 4.527 0.001 0.000 0.359 341 F C 0.319 176.099 175.800 -0.033 0.000 1.134 341 F CA -1.105 56.863 58.000 -0.053 0.000 1.160 341 F CB 0.613 39.582 39.000 -0.052 0.000 1.186 341 F HN -0.252 nan 8.300 nan 0.000 0.526 342 D N 8.947 128.844 120.400 -0.838 0.000 2.325 342 D HA 0.156 4.797 4.640 0.001 0.000 0.251 342 D C -1.917 173.680 176.300 -1.171 0.000 1.196 342 D CA -1.867 51.675 54.000 -0.764 0.000 0.866 342 D CB 1.680 42.263 40.800 -0.362 0.000 1.101 342 D HN 0.372 nan 8.370 nan 0.000 0.476 343 P HA 0.076 nan 4.420 nan 0.000 0.256 343 P C 0.223 177.432 177.300 -0.152 0.000 1.335 343 P CA 0.045 62.887 63.100 -0.429 0.000 0.808 343 P CB 0.455 32.099 31.700 -0.094 0.000 1.305 344 S N -1.716 113.864 115.700 -0.201 0.000 2.632 344 S HA 0.302 4.773 4.470 0.001 0.000 0.237 344 S C 1.146 175.694 174.600 -0.086 0.000 1.037 344 S CA -0.154 57.989 58.200 -0.097 0.000 1.009 344 S CB 0.750 63.896 63.200 -0.090 0.000 0.974 344 S HN 0.283 nan 8.310 nan 0.000 0.544 345 G N 2.731 111.453 108.800 -0.130 0.000 2.671 345 G HA2 0.559 4.520 3.960 0.001 0.000 0.275 345 G HA3 0.559 4.520 3.960 0.001 0.000 0.275 345 G C -2.823 172.043 174.900 -0.056 0.000 1.368 345 G CA -1.393 43.656 45.100 -0.085 0.000 1.044 345 G HN 0.108 nan 8.290 nan 0.000 0.543 346 P HA 0.270 nan 4.420 nan 0.000 0.279 346 P C -2.481 174.741 177.300 -0.129 0.000 1.239 346 P CA -0.963 62.089 63.100 -0.080 0.000 0.789 346 P CB 1.046 32.713 31.700 -0.056 0.000 0.933 347 P HA 0.064 nan 4.420 nan 0.000 0.269 347 P C -1.766 175.135 177.300 -0.664 0.000 1.217 347 P CA -1.177 61.500 63.100 -0.705 0.000 0.783 347 P CB -0.314 30.306 31.700 -1.801 0.000 0.898 348 P HA -0.132 nan 4.420 nan 0.000 0.223 348 P C 1.145 178.606 177.300 0.269 0.000 1.144 348 P CA 1.454 64.559 63.100 0.009 0.000 0.783 348 P CB -0.453 31.276 31.700 0.047 0.000 0.771 349 W N 0.708 122.135 121.300 0.211 0.000 2.518 349 W HA 0.170 4.831 4.660 0.001 0.000 0.273 349 W C 1.680 178.329 176.519 0.216 0.000 1.247 349 W CA 0.397 57.887 57.345 0.241 0.000 1.288 349 W CB -1.536 28.006 29.460 0.137 0.000 1.107 349 W HN -0.076 nan 8.180 nan 0.000 0.586 350 E N 0.719 120.947 120.200 0.047 0.000 2.208 350 E HA -0.202 4.149 4.350 0.001 0.000 0.193 350 E C 2.000 178.677 176.600 0.128 0.000 0.988 350 E CA 1.357 57.824 56.400 0.111 0.000 0.828 350 E CB -0.121 29.567 29.700 -0.021 0.000 0.763 350 E HN 0.509 nan 8.360 nan 0.000 0.478 351 E N -0.036 120.265 120.200 0.168 0.000 2.112 351 E HA -0.140 4.210 4.350 0.001 0.000 0.190 351 E C 1.726 178.444 176.600 0.195 0.000 0.979 351 E CA 0.238 56.761 56.400 0.205 0.000 0.814 351 E CB -0.012 29.870 29.700 0.303 0.000 0.762 351 E HN 0.147 nan 8.360 nan 0.000 0.460 352 F N 1.549 121.546 119.950 0.080 0.000 2.126 352 F HA -0.209 4.319 4.527 0.002 0.000 0.299 352 F C 2.092 177.844 175.800 -0.080 0.000 1.096 352 F CA 1.659 59.570 58.000 -0.148 0.000 1.255 352 F CB -0.512 38.410 39.000 -0.131 0.000 0.997 352 F HN 0.083 nan 8.300 nan 0.000 0.479 353 A N 0.406 123.282 122.820 0.094 0.000 1.908 353 A HA -0.222 4.098 4.320 0.001 0.000 0.218 353 A C 2.264 179.787 177.584 -0.103 0.000 1.181 353 A CA 1.875 53.895 52.037 -0.028 0.000 0.627 353 A CB -0.574 18.446 19.000 0.033 0.000 0.818 353 A HN 0.318 nan 8.150 nan 0.000 0.445 354 K N -0.103 120.261 120.400 -0.060 0.000 2.057 354 K HA -0.042 4.278 4.320 0.001 0.000 0.206 354 K C 1.878 178.368 176.600 -0.183 0.000 1.050 354 K CA 1.062 57.304 56.287 -0.074 0.000 0.935 354 K CB -0.647 31.854 32.500 0.002 0.000 0.715 354 K HN 0.508 nan 8.250 nan 0.000 0.439 355 I N 1.605 122.026 120.570 -0.248 0.000 2.179 355 I HA -0.234 3.937 4.170 0.001 0.000 0.242 355 I C 2.334 178.087 176.117 -0.608 0.000 1.088 355 I CA 1.087 62.109 61.300 -0.462 0.000 1.357 355 I CB -0.889 36.837 38.000 -0.457 0.000 1.051 355 I HN -0.006 nan 8.210 nan 0.000 0.409 356 I N 0.840 121.143 120.570 -0.445 0.000 2.286 356 I HA -0.261 3.909 4.170 0.001 0.000 0.248 356 I C 2.621 178.687 176.117 -0.086 0.000 1.115 356 I CA 1.384 62.558 61.300 -0.211 0.000 1.392 356 I CB -1.256 36.598 38.000 -0.244 0.000 1.065 356 I HN 0.405 nan 8.210 nan 0.000 0.418 357 Q N 0.168 119.878 119.800 -0.150 0.000 2.079 357 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 357 Q C 2.495 178.401 176.000 -0.157 0.000 0.974 357 Q CA 1.278 57.018 55.803 -0.104 0.000 0.840 357 Q CB -0.158 28.522 28.738 -0.096 0.000 0.898 357 Q HN 0.349 nan 8.270 nan 0.000 0.430 358 V N 0.628 120.345 119.914 -0.328 0.000 2.287 358 V HA -0.264 3.857 4.120 0.001 0.000 0.248 358 V C 1.951 177.840 176.094 -0.342 0.000 1.053 358 V CA 1.859 63.858 62.300 -0.502 0.000 1.027 358 V CB -0.683 30.529 31.823 -1.017 0.000 0.646 358 V HN 0.330 nan 8.190 nan 0.000 0.447 359 F N 0.169 119.950 119.950 -0.281 0.000 2.126 359 F HA -0.217 4.311 4.527 0.001 0.000 0.299 359 F C 2.754 178.620 175.800 0.109 0.000 1.096 359 F CA 1.286 59.211 58.000 -0.124 0.000 1.255 359 F CB -0.350 38.515 39.000 -0.226 0.000 0.997 359 F HN 0.094 nan 8.300 nan 0.000 0.479 360 S N -0.179 115.696 115.700 0.291 0.000 2.365 360 S HA -0.209 4.262 4.470 0.001 0.000 0.225 360 S C 1.836 176.454 174.600 0.029 0.000 1.039 360 S CA 1.852 60.134 58.200 0.136 0.000 1.033 360 S CB -0.416 62.814 63.200 0.050 0.000 0.887 360 S HN 0.416 nan 8.310 nan 0.000 0.447 361 S N -0.059 115.643 115.700 0.004 0.000 2.539 361 S HA 0.315 4.786 4.470 0.001 0.000 0.221 361 S C 0.720 175.307 174.600 -0.022 0.000 0.987 361 S CA -0.456 57.730 58.200 -0.023 0.000 0.929 361 S CB 0.133 63.309 63.200 -0.041 0.000 0.832 361 S HN 0.329 nan 8.310 nan 0.000 0.492 362 N N 0.698 119.393 118.700 -0.007 0.000 2.143 362 N HA 0.192 4.933 4.740 0.001 0.000 0.222 362 N C -0.515 175.032 175.510 0.062 0.000 1.264 362 N CA 0.240 53.283 53.050 -0.012 0.000 0.897 362 N CB 1.563 39.975 38.487 -0.125 0.000 1.092 362 N HN 0.267 nan 8.380 nan 0.000 0.516 363 T N -0.599 114.022 114.554 0.111 0.000 2.901 363 T HA 0.359 4.709 4.350 0.001 0.000 0.293 363 T C 0.172 174.934 174.700 0.104 0.000 1.084 363 T CA -0.263 61.917 62.100 0.135 0.000 1.008 363 T CB 2.178 71.155 68.868 0.181 0.000 1.170 363 T HN -0.091 nan 8.240 nan 0.000 0.509 364 E N 0.208 120.460 120.200 0.087 0.000 2.465 364 E HA 0.540 4.891 4.350 0.001 0.000 0.209 364 E C -0.101 176.520 176.600 0.034 0.000 0.951 364 E CA -0.216 56.210 56.400 0.043 0.000 0.997 364 E CB 1.093 30.826 29.700 0.054 0.000 1.025 364 E HN 0.609 nan 8.360 nan 0.000 0.500 365 A N 0.833 123.701 122.820 0.079 0.000 2.605 365 A HA 0.571 4.891 4.320 0.001 0.000 0.294 365 A C -1.987 175.584 177.584 -0.021 0.000 1.062 365 A CA -0.623 51.459 52.037 0.074 0.000 0.682 365 A CB 1.173 20.165 19.000 -0.014 0.000 1.278 365 A HN 0.101 nan 8.150 nan 0.000 0.410 366 L N 1.922 123.074 121.223 -0.119 0.000 2.356 366 L HA 0.664 5.005 4.340 0.001 0.000 0.277 366 L C -1.627 175.035 176.870 -0.346 0.000 0.996 366 L CA -0.908 53.633 54.840 -0.498 0.000 0.822 366 L CB 1.415 42.882 42.059 -0.986 0.000 1.256 366 L HN 0.692 nan 8.230 nan 0.000 0.413 367 I N 5.530 125.877 120.570 -0.372 0.000 2.321 367 I HA 0.301 4.472 4.170 0.001 0.000 0.291 367 I C -0.309 175.528 176.117 -0.466 0.000 0.998 367 I CA -0.065 61.062 61.300 -0.290 0.000 1.227 367 I CB 1.429 39.339 38.000 -0.150 0.000 1.368 367 I HN 0.326 nan 8.210 nan 0.000 0.466 368 I N 6.289 126.673 120.570 -0.310 0.000 2.312 368 I HA 0.221 4.392 4.170 0.001 0.000 0.290 368 I C -0.049 175.904 176.117 -0.274 0.000 1.008 368 I CA -0.494 60.629 61.300 -0.296 0.000 1.226 368 I CB 0.943 38.922 38.000 -0.036 0.000 1.371 368 I HN 0.384 nan 8.210 nan 0.000 0.468 369 D N 5.737 125.872 120.400 -0.442 0.000 2.316 369 D HA 0.141 4.782 4.640 0.001 0.000 0.245 369 D C 0.086 176.316 176.300 -0.117 0.000 1.171 369 D CA 0.186 54.051 54.000 -0.225 0.000 0.856 369 D CB 1.080 41.770 40.800 -0.185 0.000 1.090 369 D HN 0.510 nan 8.370 nan 0.000 0.476 370 Q N 2.706 122.486 119.800 -0.032 0.000 2.118 370 Q HA 0.069 4.410 4.340 0.001 0.000 0.219 370 Q C -0.177 175.850 176.000 0.046 0.000 0.794 370 Q CA -0.229 55.567 55.803 -0.013 0.000 1.035 370 Q CB 0.568 29.313 28.738 0.011 0.000 1.177 370 Q HN 0.685 nan 8.270 nan 0.000 0.478 371 T N -0.562 114.027 114.554 0.057 0.000 2.856 371 T HA 0.095 4.446 4.350 0.001 0.000 0.306 371 T C 0.481 175.268 174.700 0.146 0.000 1.062 371 T CA -0.176 61.993 62.100 0.114 0.000 1.083 371 T CB 0.382 69.350 68.868 0.166 0.000 0.984 371 T HN 0.294 nan 8.240 nan 0.000 0.542 372 N N 1.207 120.027 118.700 0.201 0.000 2.696 372 N HA -0.176 4.565 4.740 0.001 0.000 0.256 372 N C -0.960 174.676 175.510 0.211 0.000 1.031 372 N CA 0.621 53.819 53.050 0.246 0.000 0.730 372 N CB -1.453 37.205 38.487 0.284 0.000 0.894 372 N HN 0.821 nan 8.380 nan 0.000 0.544 373 N N 0.631 119.466 118.700 0.225 0.000 2.372 373 N HA 0.329 5.070 4.740 0.001 0.000 0.285 373 N C -1.755 173.955 175.510 0.334 0.000 1.008 373 N CA -1.795 51.382 53.050 0.210 0.000 0.880 373 N CB 1.852 40.449 38.487 0.183 0.000 1.239 373 N HN -0.051 nan 8.380 nan 0.000 0.484 374 P HA 0.141 nan 4.420 nan 0.000 0.231 374 P C 0.591 178.027 177.300 0.226 0.000 1.168 374 P CA 0.815 64.019 63.100 0.173 0.000 0.779 374 P CB 0.637 32.353 31.700 0.027 0.000 0.844 375 G N -0.986 107.985 108.800 0.287 0.000 2.451 375 G HA2 0.296 4.256 3.960 0.001 0.000 0.208 375 G HA3 0.296 4.256 3.960 0.001 0.000 0.208 375 G C -0.142 174.928 174.900 0.283 0.000 1.248 375 G CA -0.152 45.124 45.100 0.293 0.000 0.989 375 G HN 0.628 nan 8.290 nan 0.000 0.559 376 G N -1.840 107.077 108.800 0.196 0.000 2.302 376 G HA2 0.501 4.462 3.960 0.001 0.000 0.264 376 G HA3 0.501 4.462 3.960 0.001 0.000 0.264 376 G C 0.263 175.262 174.900 0.165 0.000 1.335 376 G CA 0.912 46.115 45.100 0.171 0.000 0.982 376 G HN 2.300 nan 8.290 nan 0.000 0.473 377 S N -0.376 115.445 115.700 0.202 0.000 2.596 377 S HA 0.228 4.698 4.470 0.001 0.000 0.298 377 S C 1.746 176.424 174.600 0.130 0.000 1.255 377 S CA 0.402 58.718 58.200 0.193 0.000 1.083 377 S CB 0.781 64.168 63.200 0.311 0.000 0.837 377 S HN 1.319 nan 8.310 nan 0.000 0.499 378 V N 7.105 127.001 119.914 -0.031 0.000 2.427 378 V HA -0.161 3.959 4.120 0.001 0.000 0.248 378 V C 2.246 178.013 176.094 -0.545 0.000 1.051 378 V CA 1.818 63.939 62.300 -0.298 0.000 1.048 378 V CB -0.682 30.946 31.823 -0.324 0.000 0.666 378 V HN 0.860 nan 8.190 nan 0.000 0.456 379 L N -1.275 119.742 121.223 -0.342 0.000 2.046 379 L HA -0.214 4.127 4.340 0.001 0.000 0.208 379 L C 2.500 179.317 176.870 -0.088 0.000 1.077 379 L CA 1.957 56.589 54.840 -0.346 0.000 0.747 379 L CB -0.673 41.198 42.059 -0.313 0.000 0.896 379 L HN 0.405 nan 8.230 nan 0.000 0.432 380 Y N 0.255 120.531 120.300 -0.040 0.000 2.181 380 Y HA -0.263 4.287 4.550 0.001 0.000 0.288 380 Y C 2.369 178.343 175.900 0.124 0.000 1.146 380 Y CA 1.333 59.468 58.100 0.058 0.000 1.164 380 Y CB -0.238 38.410 38.460 0.315 0.000 0.982 380 Y HN 0.032 nan 8.280 nan 0.000 0.515 381 L N -0.566 120.656 121.223 -0.002 0.000 2.012 381 L HA -0.278 4.063 4.340 0.001 0.000 0.210 381 L C 2.018 178.937 176.870 0.080 0.000 1.073 381 L CA 2.156 56.972 54.840 -0.040 0.000 0.748 381 L CB -1.354 40.581 42.059 -0.206 0.000 0.891 381 L HN 0.258 nan 8.230 nan 0.000 0.431 382 Y N 0.691 120.947 120.300 -0.073 0.000 2.128 382 Y HA -0.181 4.369 4.550 0.001 0.000 0.284 382 Y C 2.877 178.840 175.900 0.105 0.000 1.154 382 Y CA 0.976 59.035 58.100 -0.069 0.000 1.149 382 Y CB -1.448 36.811 38.460 -0.335 0.000 0.976 382 Y HN 0.305 nan 8.280 nan 0.000 0.505 383 A N 0.328 123.297 122.820 0.248 0.000 1.865 383 A HA -0.173 4.148 4.320 0.001 0.000 0.217 383 A C 2.397 180.032 177.584 0.086 0.000 1.191 383 A CA 1.726 53.883 52.037 0.201 0.000 0.623 383 A CB -1.110 17.879 19.000 -0.020 0.000 0.826 383 A HN 0.411 nan 8.150 nan 0.000 0.444 384 L N -0.802 120.329 121.223 -0.154 0.000 2.079 384 L HA -0.185 4.156 4.340 0.001 0.000 0.210 384 L C 2.599 179.557 176.870 0.147 0.000 1.081 384 L CA 1.232 55.907 54.840 -0.274 0.000 0.752 384 L CB -0.870 40.817 42.059 -0.619 0.000 0.896 384 L HN 0.410 nan 8.230 nan 0.000 0.433 385 L N -0.326 121.030 121.223 0.221 0.000 2.072 385 L HA -0.095 4.246 4.340 0.001 0.000 0.205 385 L C 2.008 178.998 176.870 0.199 0.000 1.079 385 L CA 0.468 55.441 54.840 0.221 0.000 0.752 385 L CB -0.368 41.784 42.059 0.154 0.000 0.906 385 L HN 0.373 nan 8.230 nan 0.000 0.436 389 T N -1.399 113.222 114.554 0.113 0.000 2.977 389 T HA 0.250 4.601 4.350 0.001 0.000 0.345 389 T C -0.857 173.873 174.700 0.050 0.000 1.562 389 T CA -0.069 62.067 62.100 0.061 0.000 1.090 389 T CB 1.415 70.304 68.868 0.036 0.000 1.383 389 T HN 0.282 nan 8.240 nan 0.000 0.484 390 D N 2.007 122.419 120.400 0.020 0.000 2.367 390 D HA 0.147 4.787 4.640 0.001 0.000 0.207 390 D C 0.653 176.962 176.300 0.015 0.000 1.034 390 D CA 0.049 54.058 54.000 0.015 0.000 0.861 390 D CB 0.181 40.975 40.800 -0.010 0.000 0.943 390 D HN 0.692 nan 8.370 nan 0.000 0.515 391 R N 0.246 120.753 120.500 0.012 0.000 2.803 391 R HA 0.620 4.961 4.340 0.001 0.000 0.276 391 R C -2.830 173.477 176.300 0.012 0.000 0.978 391 R CA -2.102 54.005 56.100 0.011 0.000 0.939 391 R CB 0.799 31.096 30.300 -0.005 0.000 1.179 391 R HN -0.166 nan 8.270 nan 0.000 0.472 392 P HA 0.092 nan 4.420 nan 0.000 0.272 392 P C -0.877 176.385 177.300 -0.064 0.000 1.223 392 P CA -0.153 62.934 63.100 -0.022 0.000 0.784 392 P CB 0.815 32.524 31.700 0.015 0.000 0.923 393 L N 1.261 122.417 121.223 -0.112 0.000 2.386 393 L HA 0.400 4.741 4.340 0.001 0.000 0.271 393 L C 0.687 177.461 176.870 -0.160 0.000 0.993 393 L CA -0.980 53.789 54.840 -0.118 0.000 0.819 393 L CB 1.870 43.863 42.059 -0.111 0.000 1.294 393 L HN 0.257 nan 8.230 nan 0.000 0.414 394 E N 2.952 123.065 120.200 -0.145 0.000 2.360 394 E HA 0.351 4.702 4.350 0.001 0.000 0.269 394 E C -0.972 175.517 176.600 -0.185 0.000 1.022 394 E CA -0.071 56.232 56.400 -0.163 0.000 0.887 394 E CB 1.284 30.898 29.700 -0.144 0.000 0.990 394 E HN 0.395 nan 8.360 nan 0.000 0.426 395 L N 5.704 126.804 121.223 -0.205 0.000 2.325 395 L HA 0.404 4.745 4.340 0.001 0.000 0.278 395 L C -1.827 174.927 176.870 -0.193 0.000 1.023 395 L CA -1.923 52.795 54.840 -0.203 0.000 0.811 395 L CB 1.604 43.524 42.059 -0.231 0.000 1.249 395 L HN 0.336 nan 8.230 nan 0.000 0.431 396 P HA 0.200 nan 4.420 nan 0.000 0.273 396 P C -1.344 175.849 177.300 -0.177 0.000 1.250 396 P CA -0.398 62.550 63.100 -0.252 0.000 0.793 396 P CB 0.948 32.434 31.700 -0.356 0.000 1.011 397 K N -0.491 119.812 120.400 -0.161 0.000 2.306 397 K HA 0.509 4.830 4.320 0.001 0.000 0.236 397 K C -0.084 176.491 176.600 -0.042 0.000 1.013 397 K CA -0.753 55.523 56.287 -0.019 0.000 0.857 397 K CB 1.411 33.892 32.500 -0.032 0.000 1.214 397 K HN 0.516 nan 8.250 nan 0.000 0.449 398 H N 1.040 120.086 119.070 -0.040 0.000 2.489 398 H HA 0.329 4.886 4.556 0.002 0.000 0.343 398 H C -0.218 175.131 175.328 0.035 0.000 1.086 398 H CA -0.873 55.180 56.048 0.008 0.000 1.198 398 H CB 1.595 31.411 29.762 0.090 0.000 1.490 398 H HN 0.253 nan 8.280 nan 0.000 0.504 402 L N 6.423 127.744 121.223 0.163 0.000 2.334 402 L HA 0.919 5.260 4.340 0.001 0.000 0.272 402 L C -0.087 176.960 176.870 0.295 0.000 1.020 402 L CA -0.516 54.457 54.840 0.222 0.000 0.812 402 L CB 2.145 44.400 42.059 0.326 0.000 1.264 402 L HN 0.787 nan 8.230 nan 0.000 0.439 403 T N -3.130 111.513 114.554 0.147 0.000 2.843 403 T HA 0.193 4.543 4.350 0.001 0.000 0.302 403 T C 0.368 174.864 174.700 -0.340 0.000 1.232 403 T CA -0.865 61.286 62.100 0.085 0.000 1.009 403 T CB 1.645 70.537 68.868 0.041 0.000 1.254 403 T HN 0.550 nan 8.240 nan 0.000 0.504 404 Q N 0.908 120.483 119.800 -0.376 0.000 2.308 404 Q HA -0.209 4.132 4.340 0.001 0.000 0.209 404 Q C 1.336 177.125 176.000 -0.351 0.000 0.985 404 Q CA 1.759 57.228 55.803 -0.557 0.000 0.881 404 Q CB -0.763 27.835 28.738 -0.234 0.000 0.917 404 Q HN 0.871 nan 8.270 nan 0.000 0.443 405 D N 1.598 121.875 120.400 -0.205 0.000 2.108 405 D HA -0.207 4.434 4.640 0.001 0.000 0.190 405 D C 1.168 177.386 176.300 -0.137 0.000 0.995 405 D CA 1.718 55.636 54.000 -0.135 0.000 0.834 405 D CB 0.252 40.993 40.800 -0.099 0.000 0.967 405 D HN 0.243 nan 8.370 nan 0.000 0.446 406 E N -0.020 120.100 120.200 -0.134 0.000 2.267 406 E HA -0.116 4.235 4.350 0.001 0.000 0.197 406 E C 2.134 178.657 176.600 -0.127 0.000 0.998 406 E CA 0.239 56.594 56.400 -0.076 0.000 0.830 406 E CB -0.096 29.585 29.700 -0.032 0.000 0.751 406 E HN 0.228 nan 8.360 nan 0.000 0.491 407 V N -0.127 119.607 119.914 -0.300 0.000 2.270 407 V HA -0.231 3.890 4.120 0.001 0.000 0.245 407 V C 2.202 178.190 176.094 -0.176 0.000 1.043 407 V CA 1.447 63.536 62.300 -0.351 0.000 1.014 407 V CB -0.573 30.832 31.823 -0.697 0.000 0.645 407 V HN 0.144 nan 8.190 nan 0.000 0.447 408 V N 0.416 120.234 119.914 -0.161 0.000 2.392 408 V HA -0.279 3.842 4.120 0.001 0.000 0.249 408 V C 2.302 178.379 176.094 -0.028 0.000 1.059 408 V CA 2.149 64.398 62.300 -0.086 0.000 1.051 408 V CB -0.759 31.013 31.823 -0.084 0.000 0.658 408 V HN 0.604 nan 8.190 nan 0.000 0.455 409 D N 0.354 120.760 120.400 0.009 0.000 2.117 409 D HA -0.145 4.495 4.640 0.001 0.000 0.197 409 D C 2.271 178.753 176.300 0.303 0.000 0.987 409 D CA 1.672 55.739 54.000 0.111 0.000 0.829 409 D CB -0.183 40.728 40.800 0.185 0.000 0.961 409 D HN 0.467 nan 8.370 nan 0.000 0.460 410 A N 1.267 124.235 122.820 0.247 0.000 1.865 410 A HA -0.162 4.159 4.320 0.001 0.000 0.217 410 A C 2.469 180.179 177.584 0.210 0.000 1.191 410 A CA 1.030 53.221 52.037 0.256 0.000 0.623 410 A CB -0.932 18.082 19.000 0.023 0.000 0.826 410 A HN 0.174 nan 8.150 nan 0.000 0.444 411 L N -0.480 120.794 121.223 0.084 0.000 1.971 411 L HA -0.264 4.077 4.340 0.001 0.000 0.215 411 L C 2.342 179.253 176.870 0.068 0.000 1.072 411 L CA 1.839 56.713 54.840 0.056 0.000 0.758 411 L CB -0.883 41.177 42.059 0.003 0.000 0.889 411 L HN 0.372 nan 8.230 nan 0.000 0.433 412 D N -0.767 119.643 120.400 0.016 0.000 2.172 412 D HA -0.238 4.403 4.640 0.001 0.000 0.196 412 D C 1.919 178.176 176.300 -0.072 0.000 0.999 412 D CA 1.518 55.472 54.000 -0.077 0.000 0.856 412 D CB -0.250 40.436 40.800 -0.190 0.000 0.934 412 D HN 0.414 nan 8.370 nan 0.000 0.453 413 W N 0.929 122.272 121.300 0.073 0.000 2.358 413 W HA -0.033 4.628 4.660 0.002 0.000 0.303 413 W C 2.518 179.090 176.519 0.088 0.000 1.208 413 W CA 0.272 57.679 57.345 0.103 0.000 1.274 413 W CB -0.532 29.028 29.460 0.167 0.000 1.138 413 W HN -0.034 nan 8.180 nan 0.000 0.515 414 L N -0.313 121.086 121.223 0.294 0.000 2.027 414 L HA -0.201 4.139 4.340 0.001 0.000 0.206 414 L C 2.737 179.679 176.870 0.120 0.000 1.074 414 L CA 1.897 56.849 54.840 0.187 0.000 0.745 414 L CB -1.598 40.544 42.059 0.137 0.000 0.898 414 L HN 0.059 nan 8.230 nan 0.000 0.433 415 T N -1.955 112.647 114.554 0.080 0.000 2.915 415 T HA -0.161 4.190 4.350 0.001 0.000 0.269 415 T C 1.825 176.546 174.700 0.036 0.000 1.071 415 T CA 0.714 62.840 62.100 0.044 0.000 1.132 415 T CB -0.275 68.604 68.868 0.017 0.000 0.878 415 T HN 0.199 nan 8.240 nan 0.000 0.479 416 L N 0.071 121.316 121.223 0.036 0.000 2.179 416 L HA 0.351 4.692 4.340 0.001 0.000 0.208 416 L C 1.554 178.467 176.870 0.070 0.000 1.096 416 L CA 1.421 56.273 54.840 0.021 0.000 0.779 416 L CB -0.552 41.478 42.059 -0.047 0.000 0.922 416 L HN 0.371 nan 8.230 nan 0.000 0.443 417 L N -0.472 120.824 121.223 0.121 0.000 2.818 417 L HA 0.129 4.469 4.340 0.001 0.000 0.243 417 L C 1.924 178.850 176.870 0.093 0.000 1.185 417 L CA -0.278 54.639 54.840 0.128 0.000 0.988 417 L CB 0.241 42.418 42.059 0.196 0.000 1.292 417 L HN 0.175 nan 8.230 nan 0.000 0.519 418 E N 1.317 121.561 120.200 0.074 0.000 2.048 418 E HA -0.221 4.130 4.350 0.001 0.000 0.202 418 E C 0.295 176.921 176.600 0.044 0.000 1.021 418 E CA 1.569 58.003 56.400 0.056 0.000 0.825 418 E CB -0.092 29.634 29.700 0.043 0.000 0.756 418 E HN 0.499 nan 8.360 nan 0.000 0.454 419 N N 0.400 119.122 118.700 0.037 0.000 2.994 419 N HA 0.121 4.862 4.740 0.001 0.000 0.306 419 N C -1.345 174.181 175.510 0.026 0.000 1.348 419 N CA 0.050 53.116 53.050 0.027 0.000 1.109 419 N CB 1.058 39.558 38.487 0.021 0.000 1.415 419 N HN -0.140 nan 8.380 nan 0.000 0.529 420 V N 0.478 120.410 119.914 0.031 0.000 2.378 420 V HA 0.309 4.430 4.120 0.001 0.000 0.288 420 V C 0.019 176.120 176.094 0.012 0.000 1.016 420 V CA -0.508 61.807 62.300 0.026 0.000 0.840 420 V CB 1.812 33.660 31.823 0.042 0.000 0.994 420 V HN 0.304 nan 8.190 nan 0.000 0.431 421 D N 1.713 122.114 120.400 0.001 0.000 2.415 421 D HA 0.087 4.728 4.640 0.001 0.000 0.269 421 D C 0.899 177.185 176.300 -0.022 0.000 1.099 421 D CA 0.467 54.461 54.000 -0.011 0.000 0.865 421 D CB 1.379 42.174 40.800 -0.008 0.000 1.359 421 D HN 0.655 nan 8.370 nan 0.000 0.506 422 T N -1.212 113.330 114.554 -0.020 0.000 2.950 422 T HA 0.295 4.646 4.350 0.001 0.000 0.288 422 T C 1.059 175.740 174.700 -0.032 0.000 1.035 422 T CA -0.662 61.421 62.100 -0.029 0.000 1.028 422 T CB 2.180 71.034 68.868 -0.023 0.000 1.109 422 T HN -0.324 nan 8.240 nan 0.000 0.514 423 N N 0.583 119.256 118.700 -0.045 0.000 2.094 423 N HA -0.128 4.613 4.740 0.001 0.000 0.191 423 N C 2.019 177.510 175.510 -0.032 0.000 1.023 423 N CA 1.050 54.070 53.050 -0.051 0.000 0.857 423 N CB -0.833 37.615 38.487 -0.064 0.000 1.013 423 N HN 0.482 nan 8.380 nan 0.000 0.426 424 V N 1.702 121.601 119.914 -0.025 0.000 2.332 424 V HA -0.223 3.897 4.120 0.001 0.000 0.248 424 V C 2.109 178.201 176.094 -0.003 0.000 1.055 424 V CA 1.689 63.981 62.300 -0.013 0.000 1.038 424 V CB -0.557 31.259 31.823 -0.011 0.000 0.651 424 V HN 0.323 nan 8.190 nan 0.000 0.450 425 E N -0.040 120.159 120.200 -0.002 0.000 2.150 425 E HA -0.143 4.208 4.350 0.001 0.000 0.193 425 E C 2.385 178.996 176.600 0.018 0.000 0.985 425 E CA 1.314 57.719 56.400 0.009 0.000 0.814 425 E CB -0.174 29.531 29.700 0.008 0.000 0.752 425 E HN 0.558 nan 8.360 nan 0.000 0.466 426 S N 0.814 116.521 115.700 0.012 0.000 2.351 426 S HA -0.186 4.285 4.470 0.001 0.000 0.220 426 S C 1.812 176.433 174.600 0.035 0.000 1.035 426 S CA 1.128 59.344 58.200 0.026 0.000 1.031 426 S CB -0.230 62.972 63.200 0.004 0.000 0.928 426 S HN 0.262 nan 8.310 nan 0.000 0.433 427 R N 0.572 121.083 120.500 0.018 0.000 2.105 427 R HA -0.055 4.286 4.340 0.001 0.000 0.239 427 R C 1.861 178.180 176.300 0.032 0.000 1.135 427 R CA 1.046 57.160 56.100 0.022 0.000 0.967 427 R CB -0.664 29.640 30.300 0.008 0.000 0.861 427 R HN 0.284 nan 8.270 nan 0.000 0.442 428 L N 0.111 121.351 121.223 0.027 0.000 2.551 428 L HA -0.035 4.306 4.340 0.001 0.000 0.228 428 L C 2.047 178.938 176.870 0.035 0.000 1.153 428 L CA 1.164 56.021 54.840 0.029 0.000 0.851 428 L CB -0.168 41.904 42.059 0.022 0.000 0.959 428 L HN 0.188 nan 8.230 nan 0.000 0.451 429 A N -1.667 121.180 122.820 0.045 0.000 1.984 429 A HA 0.235 4.556 4.320 0.001 0.000 0.203 429 A C 1.965 179.591 177.584 0.069 0.000 1.292 429 A CA 0.216 52.285 52.037 0.053 0.000 0.782 429 A CB -0.063 18.976 19.000 0.064 0.000 0.924 429 A HN 0.247 nan 8.150 nan 0.000 0.475 430 L N -1.651 119.626 121.223 0.090 0.000 2.354 430 L HA 0.293 4.633 4.340 0.001 0.000 0.212 430 L C 1.687 178.612 176.870 0.091 0.000 1.091 430 L CA 0.905 55.817 54.840 0.119 0.000 0.828 430 L CB 0.215 42.369 42.059 0.159 0.000 0.973 430 L HN 0.577 nan 8.230 nan 0.000 0.461 431 G N 0.533 109.375 108.800 0.070 0.000 2.205 431 G HA2 -0.238 3.723 3.960 0.001 0.000 0.180 431 G HA3 -0.238 3.723 3.960 0.001 0.000 0.180 431 G C 0.415 175.347 174.900 0.053 0.000 1.004 431 G CA 0.628 45.767 45.100 0.064 0.000 0.670 431 G HN 0.511 nan 8.290 nan 0.000 0.496 432 D N -1.197 119.228 120.400 0.040 0.000 2.880 432 D HA -0.201 4.440 4.640 0.001 0.000 0.198 432 D C 0.041 176.339 176.300 -0.003 0.000 1.059 432 D CA 3.004 57.013 54.000 0.015 0.000 1.019 432 D CB -1.588 39.221 40.800 0.016 0.000 1.112 432 D HN 1.505 nan 8.370 nan 0.000 0.424 436 G N 0.778 108.495 108.800 -1.804 0.000 2.279 436 G HA2 -0.347 3.614 3.960 0.001 0.000 0.223 436 G HA3 -0.347 3.614 3.960 0.001 0.000 0.223 436 G C -0.217 174.460 174.900 -0.372 0.000 1.015 436 G CA -0.073 44.225 45.100 -1.336 0.000 0.621 436 G HN 0.324 nan 8.290 nan 0.000 0.506 437 Y N 3.348 123.456 120.300 -0.320 0.000 2.377 437 Y HA 0.521 5.072 4.550 0.001 0.000 0.330 437 Y C 0.934 176.779 175.900 -0.091 0.000 1.108 437 Y CA 0.541 58.588 58.100 -0.090 0.000 1.308 437 Y CB 0.827 39.315 38.460 0.045 0.000 1.216 437 Y HN 0.109 nan 8.280 nan 0.000 0.518 438 T N 6.196 120.440 114.554 -0.515 0.000 2.784 438 T HA 0.117 4.468 4.350 0.001 0.000 0.291 438 T C -0.231 174.316 174.700 -0.255 0.000 0.942 438 T CA -0.293 61.571 62.100 -0.394 0.000 1.161 438 T CB -0.127 68.430 68.868 -0.520 0.000 0.885 438 T HN 0.410 nan 8.240 nan 0.000 0.534 439 V N 5.407 125.261 119.914 -0.100 0.000 2.397 439 V HA 0.126 4.247 4.120 0.001 0.000 0.262 439 V C 0.589 176.639 176.094 -0.073 0.000 1.047 439 V CA -0.063 62.223 62.300 -0.023 0.000 1.003 439 V CB 0.428 32.265 31.823 0.024 0.000 1.037 439 V HN 0.817 nan 8.190 nan 0.000 0.480 440 D N 2.890 123.233 120.400 -0.095 0.000 2.592 440 D HA 0.295 4.936 4.640 0.001 0.000 0.259 440 D C 0.806 177.040 176.300 -0.109 0.000 1.144 440 D CA -0.722 53.201 54.000 -0.130 0.000 1.080 440 D CB 1.524 42.208 40.800 -0.194 0.000 1.225 440 D HN 0.259 nan 8.370 nan 0.000 0.619 441 L N 0.721 121.865 121.223 -0.131 0.000 2.072 441 L HA -0.050 4.291 4.340 0.001 0.000 0.205 441 L C 1.871 178.641 176.870 -0.166 0.000 1.079 441 L CA 1.612 56.383 54.840 -0.115 0.000 0.752 441 L CB -0.597 41.395 42.059 -0.111 0.000 0.906 441 L HN 0.592 nan 8.230 nan 0.000 0.436 442 Q N -0.691 118.952 119.800 -0.262 0.000 2.226 442 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 442 Q C 2.066 177.788 176.000 -0.464 0.000 0.975 442 Q CA 1.706 57.253 55.803 -0.428 0.000 0.866 442 Q CB 0.128 28.526 28.738 -0.567 0.000 0.915 442 Q HN 0.447 nan 8.270 nan 0.000 0.440 443 V N 0.499 120.257 119.914 -0.260 0.000 2.358 443 V HA -0.243 3.878 4.120 0.001 0.000 0.246 443 V C 2.303 178.395 176.094 -0.004 0.000 1.047 443 V CA 1.673 63.882 62.300 -0.153 0.000 1.035 443 V CB -0.996 30.808 31.823 -0.033 0.000 0.658 443 V HN 0.519 nan 8.190 nan 0.000 0.452 444 A N -0.385 122.434 122.820 -0.001 0.000 1.940 444 A HA -0.262 4.059 4.320 0.001 0.000 0.219 444 A C 2.152 179.772 177.584 0.059 0.000 1.176 444 A CA 2.160 54.237 52.037 0.067 0.000 0.631 444 A CB -0.447 18.578 19.000 0.041 0.000 0.814 444 A HN 0.536 nan 8.150 nan 0.000 0.446 445 E N -0.972 119.208 120.200 -0.033 0.000 2.028 445 E HA -0.097 4.254 4.350 0.001 0.000 0.190 445 E C 1.745 178.394 176.600 0.082 0.000 0.984 445 E CA 1.307 57.691 56.400 -0.028 0.000 0.800 445 E CB -0.471 29.138 29.700 -0.151 0.000 0.758 445 E HN 0.745 nan 8.360 nan 0.000 0.448 446 Y N 0.418 120.716 120.300 -0.004 0.000 2.040 446 Y HA -0.320 4.231 4.550 0.001 0.000 0.275 446 Y C 2.304 178.267 175.900 0.105 0.000 1.171 446 Y CA 0.980 59.100 58.100 0.032 0.000 1.123 446 Y CB -0.281 38.130 38.460 -0.082 0.000 0.963 446 Y HN 0.055 nan 8.280 nan 0.000 0.493 447 L N -0.060 121.332 121.223 0.282 0.000 2.021 447 L HA -0.326 4.015 4.340 0.001 0.000 0.215 447 L C 2.470 179.432 176.870 0.152 0.000 1.074 447 L CA 1.654 56.554 54.840 0.101 0.000 0.760 447 L CB -0.545 41.534 42.059 0.034 0.000 0.889 447 L HN 0.199 nan 8.230 nan 0.000 0.433 448 K N -0.491 120.019 120.400 0.183 0.000 2.063 448 K HA -0.215 4.106 4.320 0.001 0.000 0.208 448 K C 2.423 179.114 176.600 0.152 0.000 1.048 448 K CA 1.705 58.096 56.287 0.173 0.000 0.928 448 K CB -0.220 32.359 32.500 0.131 0.000 0.713 448 K HN 0.178 nan 8.250 nan 0.000 0.442 449 S N -0.156 115.640 115.700 0.161 0.000 2.351 449 S HA -0.179 4.292 4.470 0.001 0.000 0.220 449 S C 0.753 175.422 174.600 0.114 0.000 1.035 449 S CA 0.623 58.904 58.200 0.135 0.000 1.031 449 S CB -0.425 62.879 63.200 0.173 0.000 0.928 449 S HN 0.296 nan 8.310 nan 0.000 0.433 450 F N 1.534 121.487 119.950 0.005 0.000 2.586 450 F HA 0.392 4.919 4.527 0.001 0.000 0.344 450 F C 1.551 177.320 175.800 -0.051 0.000 1.188 450 F CA 1.257 59.219 58.000 -0.064 0.000 1.359 450 F CB 0.173 39.074 39.000 -0.165 0.000 1.129 450 F HN 0.478 nan 8.300 nan 0.000 0.609 451 G N 3.980 112.361 108.800 -0.699 0.000 2.640 451 G HA2 -0.384 3.576 3.960 0.001 0.000 0.226 451 G HA3 -0.384 3.576 3.960 0.001 0.000 0.226 451 G C 1.502 176.326 174.900 -0.127 0.000 1.222 451 G CA 0.537 45.493 45.100 -0.240 0.000 0.729 451 G HN 0.725 nan 8.290 nan 0.000 0.516 452 R N 0.394 120.857 120.500 -0.061 0.000 2.055 452 R HA 0.035 4.376 4.340 0.001 0.000 0.228 452 R C 2.872 179.132 176.300 -0.067 0.000 1.143 452 R CA 1.864 57.950 56.100 -0.022 0.000 0.945 452 R CB -0.449 29.860 30.300 0.015 0.000 0.841 452 R HN 0.654 nan 8.270 nan 0.000 0.429 453 Q N -0.122 119.615 119.800 -0.104 0.000 2.197 453 Q HA -0.159 4.182 4.340 0.001 0.000 0.207 453 Q C 2.088 177.995 176.000 -0.156 0.000 0.984 453 Q CA 1.536 57.272 55.803 -0.112 0.000 0.869 453 Q CB -0.046 28.620 28.738 -0.120 0.000 0.906 453 Q HN 0.200 nan 8.270 nan 0.000 0.426 454 V N 0.958 120.698 119.914 -0.289 0.000 2.323 454 V HA -0.226 3.895 4.120 0.001 0.000 0.244 454 V C 2.171 178.225 176.094 -0.068 0.000 1.041 454 V CA 1.391 63.535 62.300 -0.261 0.000 1.025 454 V CB -0.460 31.083 31.823 -0.467 0.000 0.656 454 V HN 0.341 nan 8.190 nan 0.000 0.451 455 L N 0.318 121.508 121.223 -0.056 0.000 2.079 455 L HA -0.200 4.141 4.340 0.001 0.000 0.210 455 L C 2.551 179.483 176.870 0.104 0.000 1.081 455 L CA 1.617 56.481 54.840 0.042 0.000 0.752 455 L CB -0.775 41.298 42.059 0.023 0.000 0.896 455 L HN 0.463 nan 8.230 nan 0.000 0.433 456 N N 0.298 119.024 118.700 0.043 0.000 2.013 456 N HA -0.205 4.536 4.740 0.001 0.000 0.195 456 N C 1.955 177.502 175.510 0.063 0.000 1.051 456 N CA 2.104 55.181 53.050 0.044 0.000 0.851 456 N CB -0.188 38.306 38.487 0.012 0.000 1.044 456 N HN 0.346 nan 8.380 nan 0.000 0.422 457 C N 0.556 119.887 119.300 0.053 0.000 2.396 457 C HA -0.146 4.315 4.460 0.001 0.000 0.277 457 C C 2.496 177.553 174.990 0.112 0.000 1.231 457 C CA 0.350 59.406 59.018 0.063 0.000 1.775 457 C CB -1.783 25.992 27.740 0.059 0.000 2.036 457 C HN 0.631 nan 8.230 nan 0.000 0.484 458 W N 2.084 123.365 121.300 -0.032 0.000 2.355 458 W HA -0.183 4.478 4.660 0.002 0.000 0.309 458 W C 2.524 179.037 176.519 -0.010 0.000 1.206 458 W CA 2.129 59.463 57.345 -0.019 0.000 1.284 458 W CB -0.456 28.992 29.460 -0.019 0.000 1.145 458 W HN 0.515 nan 8.180 nan 0.000 0.502 459 S N 0.589 116.348 115.700 0.099 0.000 2.383 459 S HA -0.149 4.322 4.470 0.001 0.000 0.227 459 S C 1.454 176.013 174.600 -0.067 0.000 1.026 459 S CA 1.049 59.245 58.200 -0.006 0.000 0.981 459 S CB -0.654 62.583 63.200 0.062 0.000 0.818 459 S HN 0.227 nan 8.310 nan 0.000 0.472 460 K N 1.275 121.653 120.400 -0.037 0.000 2.569 460 K HA 0.206 4.527 4.320 0.001 0.000 0.193 460 K C 1.231 177.781 176.600 -0.083 0.000 1.026 460 K CA 0.333 56.592 56.287 -0.046 0.000 1.093 460 K CB -0.599 31.890 32.500 -0.018 0.000 0.849 460 K HN 0.582 nan 8.250 nan 0.000 0.509 461 G N 2.542 111.248 108.800 -0.157 0.000 2.180 461 G HA2 -0.304 3.657 3.960 0.001 0.000 0.263 461 G HA3 -0.304 3.657 3.960 0.001 0.000 0.263 461 G C -0.024 174.797 174.900 -0.132 0.000 0.989 461 G CA 0.650 45.627 45.100 -0.206 0.000 0.692 461 G HN 0.481 nan 8.290 nan 0.000 0.526 462 D N 0.811 121.170 120.400 -0.069 0.000 2.688 462 D HA 0.288 4.929 4.640 0.001 0.000 0.228 462 D C 1.778 178.087 176.300 0.015 0.000 1.116 462 D CA -0.092 53.897 54.000 -0.019 0.000 1.023 462 D CB -0.450 40.351 40.800 0.001 0.000 1.100 462 D HN 0.417 nan 8.370 nan 0.000 0.487 463 I N -1.497 119.070 120.570 -0.005 0.000 4.082 463 I HA 0.257 4.428 4.170 0.001 0.000 0.337 463 I C 0.814 176.970 176.117 0.065 0.000 1.352 463 I CA 0.239 61.580 61.300 0.069 0.000 1.097 463 I CB 0.259 38.297 38.000 0.064 0.000 1.048 463 I HN -0.046 nan 8.210 nan 0.000 0.393 464 E N 1.640 121.858 120.200 0.030 0.000 2.122 464 E HA 0.142 4.493 4.350 0.001 0.000 0.190 464 E C 0.520 177.141 176.600 0.035 0.000 0.977 464 E CA 0.743 57.162 56.400 0.031 0.000 0.820 464 E CB 0.572 30.282 29.700 0.017 0.000 0.770 464 E HN 0.436 nan 8.360 nan 0.000 0.462 465 L N 0.468 121.713 121.223 0.037 0.000 2.363 465 L HA 0.084 4.424 4.340 0.001 0.000 0.266 465 L C -0.401 176.496 176.870 0.045 0.000 1.494 465 L CA -0.160 54.701 54.840 0.036 0.000 0.704 465 L CB -0.041 42.034 42.059 0.028 0.000 0.916 465 L HN -0.035 nan 8.230 nan 0.000 0.527 466 S N -0.299 115.432 115.700 0.052 0.000 2.516 466 S HA 0.063 4.534 4.470 0.001 0.000 0.276 466 S C 0.683 175.309 174.600 0.043 0.000 1.339 466 S CA 0.560 58.789 58.200 0.048 0.000 1.013 466 S CB -0.230 63.003 63.200 0.055 0.000 0.820 466 S HN 0.804 nan 8.310 nan 0.000 0.512 467 T N 0.039 114.611 114.554 0.031 0.000 2.856 467 T HA 0.368 4.719 4.350 0.001 0.000 0.306 467 T C -2.563 172.152 174.700 0.025 0.000 1.062 467 T CA -1.362 60.753 62.100 0.024 0.000 1.083 467 T CB -0.266 68.609 68.868 0.011 0.000 0.984 467 T HN 0.682 nan 8.240 nan 0.000 0.542 468 P HA 0.259 nan 4.420 nan 0.000 0.262 468 P C -0.813 176.500 177.300 0.021 0.000 1.199 468 P CA 0.120 63.228 63.100 0.014 0.000 0.763 468 P CB 0.080 31.763 31.700 -0.029 0.000 0.790 469 I N 6.016 126.622 120.570 0.059 0.000 2.498 469 I HA 0.340 4.511 4.170 0.001 0.000 0.290 469 I C -2.184 174.005 176.117 0.120 0.000 1.032 469 I CA -3.027 58.316 61.300 0.072 0.000 1.073 469 I CB 2.776 40.808 38.000 0.053 0.000 1.251 469 I HN 0.119 nan 8.210 nan 0.000 0.426 470 P HA 0.191 nan 4.420 nan 0.000 0.275 470 P C -0.629 176.674 177.300 0.006 0.000 1.227 470 P CA -0.326 62.803 63.100 0.049 0.000 0.781 470 P CB 0.930 32.613 31.700 -0.029 0.000 0.906 471 L N 3.984 125.115 121.223 -0.153 0.000 2.559 471 L HA 0.013 4.354 4.340 0.001 0.000 0.274 471 L C 1.039 177.592 176.870 -0.527 0.000 1.205 471 L CA 0.269 54.814 54.840 -0.492 0.000 0.907 471 L CB -1.051 40.692 42.059 -0.527 0.000 1.153 471 L HN 0.502 nan 8.230 nan 0.000 0.490 472 F N 1.388 120.745 119.950 -0.988 0.000 2.825 472 F HA -0.301 4.226 4.527 0.001 0.000 0.358 472 F C 1.645 177.259 175.800 -0.310 0.000 0.639 472 F CA 0.886 58.303 58.000 -0.972 0.000 1.153 472 F CB -1.815 36.551 39.000 -1.056 0.000 1.610 472 F HN 0.816 nan 8.300 nan 0.000 0.305 473 G N -1.134 107.670 108.800 0.008 0.000 2.184 473 G HA2 -0.356 3.605 3.960 0.001 0.000 0.264 473 G HA3 -0.356 3.605 3.960 0.001 0.000 0.264 473 G C 0.144 174.998 174.900 -0.075 0.000 0.975 473 G CA -0.044 45.153 45.100 0.160 0.000 0.642 473 G HN 0.348 nan 8.290 nan 0.000 0.536 474 F N 2.354 122.034 119.950 -0.450 0.000 2.506 474 F HA 0.252 4.780 4.527 0.001 0.000 0.353 474 F C 1.724 177.019 175.800 -0.841 0.000 1.194 474 F CA -0.507 56.956 58.000 -0.894 0.000 1.048 474 F CB 0.314 38.979 39.000 -0.559 0.000 1.160 474 F HN 0.125 nan 8.300 nan 0.000 0.598 475 E N 2.507 122.103 120.200 -1.008 0.000 2.204 475 E HA -0.158 4.193 4.350 0.001 0.000 0.195 475 E C 0.626 177.024 176.600 -0.337 0.000 0.990 475 E CA 1.059 57.193 56.400 -0.443 0.000 0.821 475 E CB 0.162 29.735 29.700 -0.211 0.000 0.750 475 E HN 0.669 nan 8.360 nan 0.000 0.477 476 K N -1.057 119.087 120.400 -0.427 0.000 2.615 476 K HA 0.379 4.700 4.320 0.001 0.000 0.291 476 K C -1.068 175.250 176.600 -0.470 0.000 1.017 476 K CA -0.823 55.241 56.287 -0.372 0.000 0.882 476 K CB 0.763 33.092 32.500 -0.284 0.000 1.522 476 K HN -0.221 nan 8.250 nan 0.000 0.412 477 I N 2.263 122.599 120.570 -0.391 0.000 2.365 477 I HA 0.186 4.357 4.170 0.001 0.000 0.291 477 I C -0.413 175.567 176.117 -0.228 0.000 1.004 477 I CA -0.182 60.972 61.300 -0.243 0.000 1.311 477 I CB 0.641 38.548 38.000 -0.155 0.000 1.401 477 I HN 0.429 nan 8.210 nan 0.000 0.491 478 H N 7.531 126.702 119.070 0.168 0.000 2.519 478 H HA 0.346 4.903 4.556 0.001 0.000 0.316 478 H C -2.158 173.176 175.328 0.011 0.000 1.065 478 H CA -2.185 53.892 56.048 0.048 0.000 1.264 478 H CB 0.752 30.509 29.762 -0.009 0.000 1.413 478 H HN 0.314 nan 8.280 nan 0.000 0.465 479 P HA -0.159 nan 4.420 nan 0.000 0.265 479 P C 0.448 177.788 177.300 0.065 0.000 1.167 479 P CA 0.665 63.821 63.100 0.093 0.000 0.760 479 P CB 0.407 32.150 31.700 0.070 0.000 0.783 480 H N 6.036 125.103 119.070 -0.005 0.000 2.886 480 H HA 0.020 4.577 4.556 0.002 0.000 0.329 480 H C -1.164 174.143 175.328 -0.033 0.000 1.044 480 H CA -1.328 54.695 56.048 -0.043 0.000 1.456 480 H CB 0.580 30.348 29.762 0.010 0.000 1.464 480 H HN 0.276 nan 8.280 nan 0.000 0.573 481 P HA -0.168 nan 4.420 nan 0.000 0.216 481 P C 0.966 178.321 177.300 0.092 0.000 1.150 481 P CA 1.533 64.591 63.100 -0.070 0.000 0.843 481 P CB 0.512 32.102 31.700 -0.183 0.000 0.787 482 R N -0.602 120.087 120.500 0.314 0.000 2.102 482 R HA 0.176 4.516 4.340 0.001 0.000 0.208 482 R C 0.851 177.239 176.300 0.146 0.000 1.131 482 R CA 0.245 56.477 56.100 0.219 0.000 1.054 482 R CB -0.285 30.143 30.300 0.214 0.000 0.954 482 R HN 0.073 nan 8.270 nan 0.000 0.465 483 V N 1.902 121.873 119.914 0.096 0.000 2.435 483 V HA 0.366 4.487 4.120 0.001 0.000 0.290 483 V C -1.664 174.434 176.094 0.007 0.000 1.030 483 V CA -0.419 61.861 62.300 -0.032 0.000 0.881 483 V CB 1.487 33.223 31.823 -0.145 0.000 0.983 483 V HN 0.313 nan 8.190 nan 0.000 0.445 484 Q N 5.633 125.458 119.800 0.041 0.000 2.371 484 Q HA 0.291 4.632 4.340 0.001 0.000 0.244 484 Q C -1.676 174.373 176.000 0.081 0.000 0.882 484 Q CA -0.589 55.260 55.803 0.077 0.000 0.866 484 Q CB 1.590 30.371 28.738 0.071 0.000 1.399 484 Q HN 0.852 nan 8.270 nan 0.000 0.432 485 Y N 2.358 122.658 120.300 -0.000 0.000 2.465 485 Y HA 0.130 4.681 4.550 0.001 0.000 0.331 485 Y C 0.928 176.819 175.900 -0.014 0.000 1.102 485 Y CA 1.010 59.102 58.100 -0.013 0.000 1.358 485 Y CB 0.992 39.440 38.460 -0.020 0.000 1.213 485 Y HN 0.818 nan 8.280 nan 0.000 0.525 486 S N 3.435 118.902 115.700 -0.388 0.000 2.540 486 S HA 0.284 4.755 4.470 0.001 0.000 0.222 486 S C 0.115 174.520 174.600 -0.325 0.000 1.008 486 S CA -0.522 57.529 58.200 -0.247 0.000 0.939 486 S CB -0.012 63.086 63.200 -0.170 0.000 0.865 486 S HN 0.557 nan 8.310 nan 0.000 0.499 487 K N 2.561 122.553 120.400 -0.680 0.000 2.120 487 K HA 0.349 4.670 4.320 0.001 0.000 0.245 487 K C -2.716 173.820 176.600 -0.107 0.000 1.024 487 K CA -2.147 53.881 56.287 -0.432 0.000 0.906 487 K CB -0.342 31.823 32.500 -0.558 0.000 1.051 487 K HN 0.130 nan 8.250 nan 0.000 0.491 488 P HA 0.023 nan 4.420 nan 0.000 0.263 488 P C -0.566 176.794 177.300 0.100 0.000 1.195 488 P CA 0.707 63.819 63.100 0.019 0.000 0.762 488 P CB 0.322 32.006 31.700 -0.027 0.000 0.799 489 I N 2.920 123.534 120.570 0.073 0.000 2.607 489 I HA 0.383 4.554 4.170 0.001 0.000 0.305 489 I C 0.220 176.335 176.117 -0.002 0.000 0.995 489 I CA -0.769 60.553 61.300 0.036 0.000 1.148 489 I CB 2.050 40.078 38.000 0.048 0.000 1.323 489 I HN 0.361 nan 8.210 nan 0.000 0.461 490 C N 6.212 125.493 119.300 -0.031 0.000 2.381 490 C HA 0.636 5.097 4.460 0.001 0.000 0.328 490 C C -0.522 174.467 174.990 -0.001 0.000 1.190 490 C CA -0.314 58.696 59.018 -0.014 0.000 1.369 490 C CB 0.289 28.009 27.740 -0.034 0.000 2.029 490 C HN 0.518 nan 8.230 nan 0.000 0.448 491 V N 7.769 127.714 119.914 0.052 0.000 2.370 491 V HA 0.385 4.506 4.120 0.001 0.000 0.279 491 V C 0.113 176.258 176.094 0.085 0.000 1.029 491 V CA -0.329 62.028 62.300 0.095 0.000 0.870 491 V CB 1.413 33.350 31.823 0.191 0.000 0.984 491 V HN 0.757 nan 8.190 nan 0.000 0.451 492 L N 6.578 127.846 121.223 0.077 0.000 2.281 492 L HA 0.538 4.879 4.340 0.001 0.000 0.285 492 L C -0.334 176.604 176.870 0.114 0.000 1.074 492 L CA -0.337 54.573 54.840 0.117 0.000 0.817 492 L CB 0.972 43.128 42.059 0.162 0.000 1.168 492 L HN 0.610 nan 8.230 nan 0.000 0.434 493 I N 0.521 121.151 120.570 0.100 0.000 2.846 493 I HA 0.647 4.818 4.170 0.001 0.000 0.307 493 I C -0.541 175.599 176.117 0.038 0.000 1.053 493 I CA -0.793 60.546 61.300 0.065 0.000 1.050 493 I CB 1.596 39.620 38.000 0.041 0.000 1.239 493 I HN 0.342 nan 8.210 nan 0.000 0.439 494 N N 0.822 119.531 118.700 0.016 0.000 2.545 494 N HA 0.489 5.230 4.740 0.001 0.000 0.289 494 N C -0.096 175.361 175.510 -0.087 0.000 1.279 494 N CA -0.569 52.485 53.050 0.007 0.000 0.824 494 N CB 1.687 40.226 38.487 0.087 0.000 1.395 494 N HN 0.651 nan 8.380 nan 0.000 0.526 495 E N -0.362 119.795 120.200 -0.071 0.000 2.489 495 E HA 0.087 4.438 4.350 0.001 0.000 0.193 495 E C -0.312 176.114 176.600 -0.290 0.000 1.057 495 E CA 0.576 56.891 56.400 -0.142 0.000 0.866 495 E CB 0.087 29.765 29.700 -0.036 0.000 0.916 495 E HN 0.410 nan 8.360 nan 0.000 0.500 496 Q N 0.896 120.555 119.800 -0.236 0.000 2.324 496 Q HA 0.192 4.533 4.340 0.001 0.000 0.373 496 Q C -0.825 174.932 176.000 -0.405 0.000 0.909 496 Q CA -0.161 55.473 55.803 -0.281 0.000 1.135 496 Q CB 0.614 29.478 28.738 0.210 0.000 1.313 496 Q HN 0.084 nan 8.270 nan 0.000 0.417 497 D N 0.734 120.641 120.400 -0.822 0.000 2.481 497 D HA 0.333 4.974 4.640 0.001 0.000 0.246 497 D C -0.901 174.962 176.300 -0.728 0.000 1.109 497 D CA -0.189 53.549 54.000 -0.436 0.000 0.845 497 D CB 0.952 41.635 40.800 -0.195 0.000 1.160 497 D HN 0.034 nan 8.370 nan 0.000 0.534 498 F N 0.658 120.543 119.950 -0.108 0.000 2.538 498 F HA 0.278 4.806 4.527 0.002 0.000 0.325 498 F C 1.805 177.499 175.800 -0.175 0.000 1.066 498 F CA -0.767 57.130 58.000 -0.171 0.000 0.946 498 F CB 1.331 40.255 39.000 -0.125 0.000 1.199 498 F HN 0.391 nan 8.300 nan 0.000 0.473 499 S N 0.169 115.777 115.700 -0.152 0.000 4.157 499 S HA -0.425 4.046 4.470 0.001 0.000 0.538 499 S C 1.592 175.742 174.600 -0.750 0.000 1.717 499 S CA 1.548 59.495 58.200 -0.423 0.000 4.089 499 S CB -1.929 61.280 63.200 0.015 0.000 1.082 499 S HN 0.813 nan 8.310 nan 0.000 0.457 500 C N 3.537 122.576 119.300 -0.434 0.000 2.422 500 C HA 0.357 4.818 4.460 0.001 0.000 0.279 500 C C 3.358 178.116 174.990 -0.387 0.000 1.305 500 C CA 1.026 59.774 59.018 -0.450 0.000 1.757 500 C CB -2.215 25.279 27.740 -0.410 0.000 1.962 500 C HN 0.945 nan 8.230 nan 0.000 0.499 501 A N -0.160 122.574 122.820 -0.144 0.000 2.168 501 A HA -0.120 4.200 4.320 0.001 0.000 0.215 501 A C 1.839 179.415 177.584 -0.013 0.000 1.152 501 A CA 1.467 53.536 52.037 0.053 0.000 0.716 501 A CB -0.344 18.753 19.000 0.163 0.000 0.794 501 A HN 0.598 nan 8.150 nan 0.000 0.465 502 D N -0.732 119.577 120.400 -0.152 0.000 2.214 502 D HA -0.002 4.638 4.640 0.001 0.000 0.217 502 D C 1.719 178.071 176.300 0.087 0.000 0.973 502 D CA 0.868 54.804 54.000 -0.106 0.000 0.880 502 D CB -0.297 40.366 40.800 -0.228 0.000 1.031 502 D HN 0.565 nan 8.370 nan 0.000 0.468 503 F N 0.634 120.575 119.950 -0.016 0.000 2.126 503 F HA -0.216 4.312 4.527 0.001 0.000 0.299 503 F C 2.423 178.232 175.800 0.014 0.000 1.096 503 F CA 0.230 58.223 58.000 -0.011 0.000 1.255 503 F CB -0.398 38.600 39.000 -0.002 0.000 0.997 503 F HN -0.088 nan 8.300 nan 0.000 0.479 504 F N 2.654 122.632 119.950 0.046 0.000 2.043 504 F HA -0.202 4.326 4.527 0.001 0.000 0.297 504 F C -0.455 175.371 175.800 0.044 0.000 1.118 504 F CA 1.844 59.852 58.000 0.014 0.000 1.202 504 F CB -1.866 37.132 39.000 -0.005 0.000 0.965 504 F HN -0.205 nan 8.300 nan 0.000 0.482 505 P HA -0.090 nan 4.420 nan 0.000 0.223 505 P C 1.861 179.134 177.300 -0.045 0.000 1.151 505 P CA 1.534 64.642 63.100 0.014 0.000 0.787 505 P CB -0.130 31.626 31.700 0.093 0.000 0.788 506 V N 0.458 120.376 119.914 0.007 0.000 2.270 506 V HA -0.186 3.935 4.120 0.001 0.000 0.245 506 V C 2.844 178.899 176.094 -0.065 0.000 1.043 506 V CA 1.744 64.038 62.300 -0.010 0.000 1.014 506 V CB -1.307 30.542 31.823 0.043 0.000 0.645 506 V HN -0.055 nan 8.190 nan 0.000 0.447 507 V N 0.024 119.888 119.914 -0.083 0.000 2.343 507 V HA -0.247 3.874 4.120 0.001 0.000 0.247 507 V C 2.321 178.324 176.094 -0.152 0.000 1.051 507 V CA 1.989 64.214 62.300 -0.125 0.000 1.036 507 V CB -0.605 31.145 31.823 -0.121 0.000 0.654 507 V HN 0.449 nan 8.190 nan 0.000 0.451 508 L N -0.452 120.639 121.223 -0.220 0.000 2.201 508 L HA -0.159 4.182 4.340 0.001 0.000 0.212 508 L C 2.526 179.346 176.870 -0.084 0.000 1.105 508 L CA 1.554 56.279 54.840 -0.193 0.000 0.775 508 L CB -0.550 41.334 42.059 -0.292 0.000 0.913 508 L HN 0.307 nan 8.230 nan 0.000 0.440 509 K N 0.009 120.364 120.400 -0.075 0.000 2.098 509 K HA -0.121 4.200 4.320 0.001 0.000 0.203 509 K C 1.534 178.135 176.600 0.002 0.000 1.051 509 K CA 1.134 57.404 56.287 -0.029 0.000 0.957 509 K CB 0.171 32.600 32.500 -0.118 0.000 0.738 509 K HN 0.175 nan 8.250 nan 0.000 0.447 510 D N 0.660 121.042 120.400 -0.030 0.000 2.219 510 D HA -0.094 4.547 4.640 0.001 0.000 0.205 510 D C 1.079 177.352 176.300 -0.045 0.000 0.970 510 D CA 0.833 54.814 54.000 -0.031 0.000 0.851 510 D CB -0.083 40.646 40.800 -0.118 0.000 0.943 510 D HN 0.227 nan 8.370 nan 0.000 0.488 511 N N 1.042 119.708 118.700 -0.056 0.000 2.336 511 N HA -0.051 4.690 4.740 0.001 0.000 0.189 511 N C -0.703 174.790 175.510 -0.028 0.000 1.113 511 N CA 0.202 53.219 53.050 -0.054 0.000 0.858 511 N CB 0.595 39.038 38.487 -0.073 0.000 0.970 511 N HN -0.024 nan 8.380 nan 0.000 0.471 512 D N 0.252 120.651 120.400 -0.001 0.000 2.746 512 D HA -0.172 4.468 4.640 0.001 0.000 0.241 512 D C 0.913 177.209 176.300 -0.007 0.000 1.140 512 D CA 0.393 54.403 54.000 0.016 0.000 0.707 512 D CB -0.610 40.191 40.800 0.001 0.000 1.034 512 D HN 0.244 nan 8.370 nan 0.000 0.423 513 R N -0.570 119.924 120.500 -0.011 0.000 2.191 513 R HA 0.476 4.817 4.340 0.001 0.000 0.196 513 R C 0.611 176.904 176.300 -0.010 0.000 0.991 513 R CA 1.170 57.256 56.100 -0.023 0.000 1.075 513 R CB 0.737 31.009 30.300 -0.046 0.000 1.040 513 R HN 0.303 nan 8.270 nan 0.000 0.526 514 A N 0.642 123.465 122.820 0.005 0.000 2.469 514 A HA 0.491 4.812 4.320 0.001 0.000 0.299 514 A C -1.254 176.381 177.584 0.086 0.000 1.098 514 A CA -0.610 51.441 52.037 0.023 0.000 0.737 514 A CB 1.422 20.421 19.000 -0.001 0.000 1.312 514 A HN 0.159 nan 8.150 nan 0.000 0.414 515 L N 2.116 123.378 121.223 0.065 0.000 2.260 515 L HA 0.405 4.746 4.340 0.001 0.000 0.289 515 L C -1.332 175.662 176.870 0.206 0.000 1.057 515 L CA -0.524 54.389 54.840 0.122 0.000 0.811 515 L CB 0.349 42.406 42.059 -0.003 0.000 1.184 515 L HN 0.607 nan 8.230 nan 0.000 0.429 516 I N 5.627 126.419 120.570 0.369 0.000 2.365 516 I HA 0.336 4.507 4.170 0.001 0.000 0.291 516 I C 0.106 176.284 176.117 0.101 0.000 1.004 516 I CA -0.054 61.316 61.300 0.117 0.000 1.311 516 I CB 1.550 39.525 38.000 -0.041 0.000 1.401 516 I HN 0.180 nan 8.210 nan 0.000 0.491 517 V N 4.853 124.807 119.914 0.067 0.000 2.962 517 V HA 0.987 5.108 4.120 0.001 0.000 0.313 517 V C 0.501 176.633 176.094 0.063 0.000 1.099 517 V CA 0.119 62.450 62.300 0.051 0.000 0.971 517 V CB 1.322 33.153 31.823 0.015 0.000 1.028 517 V HN 1.053 nan 8.190 nan 0.000 0.430 518 G N 2.632 111.470 108.800 0.063 0.000 2.436 518 G HA2 0.168 4.129 3.960 0.001 0.000 0.205 518 G HA3 0.168 4.129 3.960 0.001 0.000 0.205 518 G C -0.115 174.775 174.900 -0.017 0.000 1.188 518 G CA 0.394 45.529 45.100 0.059 0.000 1.267 518 G HN 1.679 nan 8.290 nan 0.000 0.536 519 T N -2.053 112.477 114.554 -0.041 0.000 2.956 519 T HA 0.667 5.018 4.350 0.001 0.000 0.312 519 T C -0.028 174.641 174.700 -0.051 0.000 1.151 519 T CA 0.437 62.506 62.100 -0.052 0.000 1.024 519 T CB 2.340 71.161 68.868 -0.078 0.000 1.140 519 T HN 1.189 nan 8.240 nan 0.000 0.473 520 R N 1.968 122.440 120.500 -0.048 0.000 2.474 520 R HA 0.035 4.376 4.340 0.001 0.000 0.275 520 R C 0.707 176.955 176.300 -0.086 0.000 0.945 520 R CA 0.921 56.988 56.100 -0.056 0.000 1.115 520 R CB -0.058 30.219 30.300 -0.038 0.000 0.874 520 R HN 0.948 nan 8.270 nan 0.000 0.421 521 T N 1.321 115.811 114.554 -0.108 0.000 2.732 521 T HA 0.333 4.684 4.350 0.001 0.000 0.287 521 T C 1.392 175.945 174.700 -0.245 0.000 0.993 521 T CA -0.272 61.715 62.100 -0.188 0.000 0.966 521 T CB 1.133 69.896 68.868 -0.175 0.000 1.047 521 T HN 0.662 nan 8.240 nan 0.000 0.527 522 A N -0.021 122.524 122.820 -0.458 0.000 1.872 522 A HA 0.457 4.778 4.320 0.001 0.000 0.214 522 A C 1.909 179.385 177.584 -0.181 0.000 1.187 522 A CA 1.096 52.818 52.037 -0.526 0.000 0.614 522 A CB -1.385 16.826 19.000 -1.315 0.000 0.826 522 A HN 2.333 nan 8.150 nan 0.000 0.442 523 G N -2.130 106.556 108.800 -0.191 0.000 2.226 523 G HA2 0.252 4.213 3.960 0.001 0.000 0.176 523 G HA3 0.252 4.213 3.960 0.001 0.000 0.176 523 G C 0.113 175.011 174.900 -0.003 0.000 1.042 523 G CA 0.095 45.163 45.100 -0.052 0.000 0.732 523 G HN 1.493 nan 8.290 nan 0.000 0.494 524 A N 0.605 123.367 122.820 -0.097 0.000 2.666 524 A HA 0.688 5.009 4.320 0.001 0.000 0.312 524 A C 1.057 178.477 177.584 -0.274 0.000 1.471 524 A CA 0.578 52.490 52.037 -0.209 0.000 1.134 524 A CB 0.224 18.931 19.000 -0.488 0.000 1.129 524 A HN 1.751 nan 8.150 nan 0.000 0.539 525 G N 1.676 110.391 108.800 -0.141 0.000 3.444 525 G HA2 0.579 4.539 3.960 0.001 0.000 0.315 525 G HA3 0.579 4.539 3.960 0.001 0.000 0.315 525 G C 0.195 175.112 174.900 0.029 0.000 1.079 525 G CA 0.180 45.266 45.100 -0.023 0.000 1.500 525 G HN 1.491 nan 8.290 nan 0.000 0.518 526 G N 1.053 109.955 108.800 0.170 0.000 2.368 526 G HA2 0.476 4.436 3.960 0.001 0.000 0.303 526 G HA3 0.476 4.436 3.960 0.001 0.000 0.303 526 G C -0.441 174.640 174.900 0.302 0.000 1.590 526 G CA -0.953 44.274 45.100 0.212 0.000 0.938 526 G HN 0.906 nan 8.290 nan 0.000 0.675 527 F N 0.619 120.782 119.950 0.355 0.000 2.496 527 F HA 0.677 5.205 4.527 0.002 0.000 0.344 527 F C 0.473 176.386 175.800 0.188 0.000 1.155 527 F CA -1.117 57.025 58.000 0.237 0.000 1.302 527 F CB 0.467 39.537 39.000 0.116 0.000 1.159 527 F HN 0.383 nan 8.300 nan 0.000 0.595 528 V N 2.516 122.608 119.914 0.297 0.000 2.713 528 V HA 0.664 4.785 4.120 0.001 0.000 0.307 528 V C -0.426 175.832 176.094 0.273 0.000 1.052 528 V CA -0.930 61.402 62.300 0.052 0.000 0.967 528 V CB 1.051 32.684 31.823 -0.317 0.000 1.019 528 V HN 0.910 nan 8.190 nan 0.000 0.459 529 F N 0.448 120.476 119.950 0.129 0.000 2.601 529 F HA 0.720 5.248 4.527 0.002 0.000 0.309 529 F C -0.873 174.968 175.800 0.069 0.000 1.089 529 F CA -1.198 56.879 58.000 0.128 0.000 0.940 529 F CB 1.492 40.612 39.000 0.201 0.000 1.273 529 F HN 0.426 nan 8.300 nan 0.000 0.450 530 N N 1.432 120.314 118.700 0.303 0.000 2.404 530 N HA 0.725 5.466 4.740 0.001 0.000 0.297 530 N C -1.594 174.100 175.510 0.307 0.000 1.163 530 N CA -0.680 52.468 53.050 0.162 0.000 0.864 530 N CB 2.742 41.268 38.487 0.065 0.000 1.247 530 N HN 0.502 nan 8.380 nan 0.000 0.510 531 V N 1.155 121.214 119.914 0.243 0.000 2.709 531 V HA 0.374 4.494 4.120 0.001 0.000 0.308 531 V C -0.638 175.628 176.094 0.287 0.000 1.062 531 V CA -0.710 61.788 62.300 0.329 0.000 0.901 531 V CB 1.989 34.070 31.823 0.429 0.000 1.003 531 V HN 0.602 nan 8.190 nan 0.000 0.425 532 Q N 3.851 123.826 119.800 0.291 0.000 2.413 532 Q HA 0.913 5.254 4.340 0.001 0.000 0.276 532 Q C -1.360 174.837 176.000 0.329 0.000 1.099 532 Q CA -0.662 55.248 55.803 0.178 0.000 0.814 532 Q CB 3.137 31.927 28.738 0.088 0.000 1.379 532 Q HN 0.763 nan 8.270 nan 0.000 0.436 533 F N -1.933 118.056 119.950 0.066 0.000 2.704 533 F HA 0.499 5.027 4.527 0.001 0.000 0.312 533 F C -3.064 172.736 175.800 0.001 0.000 1.108 533 F CA -2.106 55.895 58.000 0.002 0.000 1.005 533 F CB 0.276 39.214 39.000 -0.104 0.000 1.277 533 F HN 0.276 nan 8.300 nan 0.000 0.445 534 P HA 0.347 nan 4.420 nan 0.000 0.268 534 P C -1.353 175.982 177.300 0.059 0.000 1.205 534 P CA 0.069 63.181 63.100 0.019 0.000 0.771 534 P CB 1.295 33.020 31.700 0.043 0.000 0.858 535 N N 0.056 118.762 118.700 0.009 0.000 3.322 535 N HA 0.238 4.979 4.740 0.001 0.000 0.233 535 N C -0.480 175.069 175.510 0.065 0.000 1.399 535 N CA -0.976 52.115 53.050 0.070 0.000 0.894 535 N CB 0.932 39.472 38.487 0.089 0.000 1.440 535 N HN 0.107 nan 8.380 nan 0.000 0.503 536 R N -0.769 119.779 120.500 0.080 0.000 2.427 536 R HA 0.276 4.617 4.340 0.001 0.000 0.262 536 R C 0.031 176.383 176.300 0.087 0.000 0.943 536 R CA 0.118 56.261 56.100 0.072 0.000 1.081 536 R CB 0.202 30.534 30.300 0.054 0.000 1.166 536 R HN 0.676 nan 8.270 nan 0.000 0.534 537 T N -0.852 113.768 114.554 0.110 0.000 3.081 537 T HA 0.106 4.457 4.350 0.001 0.000 0.250 537 T C 1.177 175.971 174.700 0.157 0.000 1.100 537 T CA 0.838 63.010 62.100 0.121 0.000 1.038 537 T CB 0.759 69.717 68.868 0.150 0.000 0.962 537 T HN 0.510 nan 8.240 nan 0.000 0.516 538 G N 1.930 110.840 108.800 0.182 0.000 2.141 538 G HA2 -0.213 3.748 3.960 0.001 0.000 0.242 538 G HA3 -0.213 3.748 3.960 0.001 0.000 0.242 538 G C 0.128 175.150 174.900 0.205 0.000 0.982 538 G CA -0.426 44.841 45.100 0.279 0.000 0.662 538 G HN 0.564 nan 8.290 nan 0.000 0.527 539 I N 0.576 121.180 120.570 0.058 0.000 2.598 539 I HA 0.155 4.326 4.170 0.001 0.000 0.284 539 I C 1.430 177.170 176.117 -0.629 0.000 1.140 539 I CA 0.732 61.875 61.300 -0.262 0.000 1.420 539 I CB 1.254 39.115 38.000 -0.231 0.000 1.387 539 I HN 0.260 nan 8.210 nan 0.000 0.553 540 K N 4.062 123.925 120.400 -0.894 0.000 2.157 540 K HA 0.168 4.489 4.320 0.001 0.000 0.207 540 K C 0.066 176.340 176.600 -0.544 0.000 1.030 540 K CA 0.803 56.450 56.287 -1.066 0.000 0.965 540 K CB 0.556 32.317 32.500 -1.232 0.000 0.877 540 K HN 0.653 nan 8.250 nan 0.000 0.460 541 T N -0.183 114.092 114.554 -0.464 0.000 2.952 541 T HA 0.285 4.636 4.350 0.001 0.000 0.305 541 T C -1.799 172.763 174.700 -0.230 0.000 1.064 541 T CA -0.693 61.255 62.100 -0.254 0.000 1.008 541 T CB 1.662 70.418 68.868 -0.186 0.000 1.078 541 T HN 0.305 nan 8.240 nan 0.000 0.459 542 C N 4.337 123.591 119.300 -0.078 0.000 2.301 542 C HA 0.789 5.250 4.460 0.001 0.000 0.323 542 C C 0.416 175.362 174.990 -0.073 0.000 1.265 542 C CA -0.482 58.501 59.018 -0.058 0.000 1.503 542 C CB -1.107 26.686 27.740 0.088 0.000 2.195 542 C HN 0.972 nan 8.230 nan 0.000 0.477 543 S N 6.411 122.024 115.700 -0.144 0.000 2.578 543 S HA 0.888 5.359 4.470 0.001 0.000 0.283 543 S C -0.872 173.551 174.600 -0.295 0.000 1.195 543 S CA -0.600 57.474 58.200 -0.211 0.000 1.050 543 S CB 1.117 64.213 63.200 -0.174 0.000 1.012 543 S HN 0.807 nan 8.310 nan 0.000 0.511 544 L N 1.061 121.961 121.223 -0.539 0.000 2.415 544 L HA 0.528 4.869 4.340 0.001 0.000 0.256 544 L C -0.494 176.085 176.870 -0.484 0.000 1.010 544 L CA -0.911 53.637 54.840 -0.487 0.000 0.826 544 L CB 2.602 44.304 42.059 -0.595 0.000 1.405 544 L HN 0.656 nan 8.230 nan 0.000 0.410 545 T N 0.106 114.605 114.554 -0.092 0.000 2.806 545 T HA 0.337 4.688 4.350 0.001 0.000 0.290 545 T C 0.790 175.353 174.700 -0.228 0.000 0.966 545 T CA -0.181 61.835 62.100 -0.140 0.000 1.060 545 T CB 1.429 70.240 68.868 -0.095 0.000 0.927 545 T HN 0.862 nan 8.240 nan 0.000 0.485 546 G N 1.370 109.939 108.800 -0.386 0.000 3.393 546 G HA2 0.442 4.403 3.960 0.001 0.000 0.255 546 G HA3 0.442 4.403 3.960 0.001 0.000 0.255 546 G C 0.273 174.795 174.900 -0.630 0.000 1.097 546 G CA -0.061 44.837 45.100 -0.336 0.000 0.780 546 G HN 0.898 nan 8.290 nan 0.000 0.540 547 S N -1.157 114.182 115.700 -0.601 0.000 2.636 547 S HA 0.632 5.103 4.470 0.001 0.000 0.266 547 S C -1.810 172.681 174.600 -0.182 0.000 1.147 547 S CA -0.812 57.223 58.200 -0.276 0.000 0.815 547 S CB 1.600 64.751 63.200 -0.081 0.000 1.119 547 S HN 0.162 nan 8.310 nan 0.000 0.470 548 L N 1.583 122.747 121.223 -0.099 0.000 2.415 548 L HA 0.736 5.077 4.340 0.001 0.000 0.268 548 L C 0.166 176.932 176.870 -0.173 0.000 0.984 548 L CA -0.732 54.022 54.840 -0.144 0.000 0.853 548 L CB 1.351 43.324 42.059 -0.142 0.000 1.215 548 L HN 1.129 nan 8.230 nan 0.000 0.419 549 A N 4.376 127.003 122.820 -0.321 0.000 2.425 549 A HA 0.540 4.861 4.320 0.001 0.000 0.249 549 A C -0.437 176.944 177.584 -0.337 0.000 1.084 549 A CA -0.159 51.527 52.037 -0.585 0.000 0.781 549 A CB 0.543 19.165 19.000 -0.631 0.000 1.019 549 A HN 0.442 nan 8.150 nan 0.000 0.490 550 V N 4.212 123.900 119.914 -0.377 0.000 2.407 550 V HA 0.328 4.449 4.120 0.001 0.000 0.291 550 V C 0.491 176.374 176.094 -0.352 0.000 1.018 550 V CA -0.721 61.336 62.300 -0.406 0.000 0.842 550 V CB 1.036 32.626 31.823 -0.388 0.000 0.996 550 V HN 1.015 nan 8.190 nan 0.000 0.426 551 R N 1.825 122.133 120.500 -0.319 0.000 2.863 551 R HA 0.110 4.451 4.340 0.001 0.000 0.273 551 R C 1.495 177.610 176.300 -0.309 0.000 1.057 551 R CA -0.125 55.820 56.100 -0.258 0.000 1.191 551 R CB 0.794 31.027 30.300 -0.112 0.000 1.104 551 R HN 0.851 nan 8.270 nan 0.000 0.519 552 E N 0.654 120.592 120.200 -0.436 0.000 2.085 552 E HA -0.230 4.121 4.350 0.001 0.000 0.194 552 E C 0.940 177.307 176.600 -0.387 0.000 0.994 552 E CA 1.634 57.767 56.400 -0.444 0.000 0.801 552 E CB 0.034 29.442 29.700 -0.488 0.000 0.743 552 E HN 0.591 nan 8.360 nan 0.000 0.453 553 H N -1.867 117.123 119.070 -0.134 0.000 2.547 553 H HA 0.339 4.896 4.556 0.002 0.000 0.274 553 H C 1.119 176.357 175.328 -0.150 0.000 1.024 553 H CA 0.581 56.559 56.048 -0.118 0.000 1.155 553 H CB 0.190 29.896 29.762 -0.092 0.000 1.344 553 H HN 0.325 nan 8.280 nan 0.000 0.598 554 G N -0.763 107.982 108.800 -0.091 0.000 2.176 554 G HA2 -0.207 3.754 3.960 0.001 0.000 0.232 554 G HA3 -0.207 3.754 3.960 0.001 0.000 0.232 554 G C 0.479 175.153 174.900 -0.377 0.000 0.986 554 G CA -0.130 44.834 45.100 -0.226 0.000 0.643 554 G HN 0.852 nan 8.290 nan 0.000 0.522 555 A N -0.099 122.578 122.820 -0.238 0.000 2.354 555 A HA 0.777 5.098 4.320 0.001 0.000 0.269 555 A C 0.017 177.318 177.584 -0.473 0.000 1.109 555 A CA -0.280 51.585 52.037 -0.287 0.000 0.800 555 A CB 0.365 19.300 19.000 -0.107 0.000 1.045 555 A HN 0.566 nan 8.150 nan 0.000 0.489 556 F N 1.013 120.767 119.950 -0.326 0.000 2.371 556 F HA 0.368 4.896 4.527 0.001 0.000 0.329 556 F C 1.143 176.688 175.800 -0.424 0.000 1.107 556 F CA -0.138 57.553 58.000 -0.516 0.000 1.137 556 F CB 1.031 39.398 39.000 -1.055 0.000 1.214 556 F HN 0.436 nan 8.300 nan 0.000 0.536 557 I N -0.260 120.211 120.570 -0.165 0.000 2.585 557 I HA -0.043 4.128 4.170 0.001 0.000 0.254 557 I C 0.659 176.682 176.117 -0.157 0.000 1.129 557 I CA 0.401 61.636 61.300 -0.108 0.000 1.455 557 I CB -0.336 37.678 38.000 0.024 0.000 1.111 557 I HN 0.479 nan 8.210 nan 0.000 0.433 558 E N 2.042 122.088 120.200 -0.257 0.000 2.820 558 E HA -0.209 4.142 4.350 0.001 0.000 0.251 558 E C 0.747 177.278 176.600 -0.115 0.000 0.944 558 E CA 0.686 56.947 56.400 -0.232 0.000 0.955 558 E CB -0.161 29.283 29.700 -0.427 0.000 0.904 558 E HN 0.264 nan 8.360 nan 0.000 0.513 559 N N 2.676 121.397 118.700 0.034 0.000 1.904 559 N HA -0.320 4.421 4.740 0.001 0.000 0.217 559 N C 1.296 176.828 175.510 0.037 0.000 1.020 559 N CA 2.287 55.392 53.050 0.093 0.000 3.606 559 N CB -1.416 37.133 38.487 0.104 0.000 0.733 559 N HN 0.551 nan 8.380 nan 0.000 0.351 560 I N 1.703 122.242 120.570 -0.052 0.000 2.353 560 I HA -0.011 4.160 4.170 0.001 0.000 0.248 560 I C 1.793 177.896 176.117 -0.024 0.000 1.119 560 I CA 1.207 62.490 61.300 -0.029 0.000 1.417 560 I CB -0.632 37.342 38.000 -0.042 0.000 1.078 560 I HN 0.541 nan 8.210 nan 0.000 0.421 561 G N 0.837 109.611 108.800 -0.044 0.000 2.601 561 G HA2 -0.232 3.729 3.960 0.001 0.000 0.252 561 G HA3 -0.232 3.729 3.960 0.001 0.000 0.252 561 G C -0.324 174.547 174.900 -0.049 0.000 1.294 561 G CA -0.199 44.866 45.100 -0.057 0.000 0.912 561 G HN 0.184 nan 8.290 nan 0.000 0.574 562 V N 0.381 120.262 119.914 -0.055 0.000 2.604 562 V HA 0.633 4.754 4.120 0.001 0.000 0.305 562 V C -0.178 175.877 176.094 -0.064 0.000 1.043 562 V CA -1.027 61.241 62.300 -0.053 0.000 0.888 562 V CB 1.784 33.581 31.823 -0.043 0.000 0.995 562 V HN 0.715 nan 8.190 nan 0.000 0.429 563 E N 5.290 125.446 120.200 -0.074 0.000 2.249 563 E HA 0.422 4.772 4.350 0.001 0.000 0.280 563 E C -2.479 174.055 176.600 -0.109 0.000 1.016 563 E CA -1.673 54.682 56.400 -0.074 0.000 0.830 563 E CB 2.226 31.887 29.700 -0.065 0.000 1.081 563 E HN 0.473 nan 8.360 nan 0.000 0.395 564 P HA 0.162 nan 4.420 nan 0.000 0.278 564 P C 0.547 177.782 177.300 -0.108 0.000 1.266 564 P CA -0.364 62.670 63.100 -0.110 0.000 0.807 564 P CB 1.219 32.899 31.700 -0.033 0.000 1.094 565 H N 0.078 119.142 119.070 -0.010 0.000 2.270 565 H HA 0.008 4.565 4.556 0.001 0.000 0.299 565 H C 0.767 176.088 175.328 -0.012 0.000 1.077 565 H CA 1.396 57.436 56.048 -0.014 0.000 1.294 565 H CB -0.136 29.617 29.762 -0.016 0.000 1.371 565 H HN 0.234 nan 8.280 nan 0.000 0.491 566 I N 2.175 122.823 120.570 0.130 0.000 2.321 566 I HA 0.052 4.223 4.170 0.001 0.000 0.291 566 I C -0.031 176.108 176.117 0.037 0.000 0.998 566 I CA -0.821 60.516 61.300 0.063 0.000 1.227 566 I CB 1.049 39.075 38.000 0.042 0.000 1.368 566 I HN 0.031 nan 8.210 nan 0.000 0.466 567 D N 7.097 127.513 120.400 0.026 0.000 2.336 567 D HA 0.296 4.937 4.640 0.001 0.000 0.249 567 D C -0.643 175.673 176.300 0.026 0.000 1.213 567 D CA 0.182 54.192 54.000 0.016 0.000 0.870 567 D CB 0.601 41.407 40.800 0.010 0.000 1.076 567 D HN 0.401 nan 8.370 nan 0.000 0.483 568 L N 6.697 127.940 121.223 0.034 0.000 2.462 568 L HA 0.407 4.748 4.340 0.001 0.000 0.255 568 L C -2.452 174.447 176.870 0.048 0.000 1.076 568 L CA -1.626 53.261 54.840 0.079 0.000 0.920 568 L CB 1.597 43.719 42.059 0.106 0.000 1.214 568 L HN 0.356 nan 8.230 nan 0.000 0.472 569 P HA 0.227 nan 4.420 nan 0.000 0.278 569 P C -0.715 176.570 177.300 -0.025 0.000 1.266 569 P CA -0.351 62.678 63.100 -0.118 0.000 0.807 569 P CB 0.914 32.591 31.700 -0.038 0.000 1.094 570 F N 0.113 120.115 119.950 0.087 0.000 2.427 570 F HA 0.191 4.719 4.527 0.001 0.000 0.352 570 F C 1.878 177.694 175.800 0.027 0.000 1.100 570 F CA -0.279 57.761 58.000 0.067 0.000 1.191 570 F CB 0.888 39.929 39.000 0.069 0.000 1.128 570 F HN 0.269 nan 8.300 nan 0.000 0.533 571 T N -0.059 114.621 114.554 0.211 0.000 2.862 571 T HA 0.493 4.844 4.350 0.001 0.000 0.276 571 T C 0.995 175.670 174.700 -0.042 0.000 0.974 571 T CA -0.367 61.777 62.100 0.072 0.000 0.966 571 T CB 1.663 70.564 68.868 0.056 0.000 1.072 571 T HN 0.644 nan 8.240 nan 0.000 0.538 572 A N 0.891 123.657 122.820 -0.090 0.000 2.119 572 A HA 0.032 4.353 4.320 0.001 0.000 0.217 572 A C 1.973 179.297 177.584 -0.433 0.000 1.153 572 A CA 1.172 53.045 52.037 -0.272 0.000 0.692 572 A CB -1.090 17.822 19.000 -0.147 0.000 0.799 572 A HN 0.870 nan 8.150 nan 0.000 0.458 573 N N 0.309 118.854 118.700 -0.257 0.000 2.290 573 N HA -0.052 4.689 4.740 0.001 0.000 0.179 573 N C 1.067 176.411 175.510 -0.275 0.000 1.016 573 N CA 1.075 53.974 53.050 -0.252 0.000 0.871 573 N CB -0.131 38.290 38.487 -0.110 0.000 0.987 573 N HN 0.343 nan 8.380 nan 0.000 0.431 574 D N 0.815 121.070 120.400 -0.241 0.000 2.092 574 D HA -0.085 4.555 4.640 0.001 0.000 0.193 574 D C 1.922 177.702 176.300 -0.867 0.000 0.994 574 D CA 0.930 54.700 54.000 -0.384 0.000 0.828 574 D CB -0.157 40.548 40.800 -0.159 0.000 0.963 574 D HN 0.245 nan 8.370 nan 0.000 0.450 575 I N 0.378 120.530 120.570 -0.697 0.000 2.193 575 I HA -0.195 3.976 4.170 0.001 0.000 0.240 575 I C 2.694 178.481 176.117 -0.549 0.000 1.084 575 I CA 0.597 61.510 61.300 -0.644 0.000 1.365 575 I CB -0.207 37.576 38.000 -0.362 0.000 1.064 575 I HN -0.087 nan 8.210 nan 0.000 0.410 576 R N 0.734 120.787 120.500 -0.745 0.000 2.112 576 R HA -0.199 4.142 4.340 0.001 0.000 0.242 576 R C 0.622 176.543 176.300 -0.631 0.000 1.137 576 R CA 1.869 57.417 56.100 -0.921 0.000 0.944 576 R CB -0.185 29.325 30.300 -1.317 0.000 0.857 576 R HN 0.367 nan 8.270 nan 0.000 0.435 577 Y N 0.547 120.708 120.300 -0.231 0.000 2.602 577 Y HA 0.243 4.794 4.550 0.001 0.000 0.373 577 Y C -0.299 175.547 175.900 -0.090 0.000 0.960 577 Y CA -1.006 57.021 58.100 -0.121 0.000 1.281 577 Y CB 0.773 39.182 38.460 -0.084 0.000 1.308 577 Y HN -0.033 nan 8.280 nan 0.000 0.595 578 K N 0.471 120.901 120.400 0.050 0.000 3.657 578 K HA -0.269 4.052 4.320 0.001 0.000 0.269 578 K C 1.151 177.893 176.600 0.237 0.000 0.797 578 K CA 0.691 57.063 56.287 0.143 0.000 0.585 578 K CB -0.970 31.705 32.500 0.291 0.000 1.714 578 K HN 0.877 nan 8.250 nan 0.000 0.448 579 G N -0.942 107.914 108.800 0.093 0.000 2.720 579 G HA2 -0.035 3.926 3.960 0.001 0.000 0.204 579 G HA3 -0.035 3.926 3.960 0.001 0.000 0.204 579 G C 0.069 175.170 174.900 0.335 0.000 1.113 579 G CA -0.059 45.160 45.100 0.197 0.000 0.805 579 G HN 0.440 nan 8.290 nan 0.000 0.536 580 Y N 1.005 121.361 120.300 0.093 0.000 4.079 580 Y HA -0.300 4.251 4.550 0.002 0.000 0.223 580 Y C 2.328 178.355 175.900 0.213 0.000 1.155 580 Y CA 0.365 58.553 58.100 0.145 0.000 1.805 580 Y CB -2.380 36.164 38.460 0.141 0.000 1.571 580 Y HN 0.356 nan 8.280 nan 0.000 0.654 581 S N -1.381 114.456 115.700 0.229 0.000 2.368 581 S HA -0.249 4.222 4.470 0.001 0.000 0.225 581 S C 1.652 176.369 174.600 0.195 0.000 1.030 581 S CA 1.437 59.751 58.200 0.191 0.000 0.999 581 S CB -0.211 63.064 63.200 0.124 0.000 0.844 581 S HN 0.706 nan 8.310 nan 0.000 0.459 582 E N 0.210 120.522 120.200 0.185 0.000 2.058 582 E HA -0.167 4.184 4.350 0.001 0.000 0.194 582 E C 1.893 178.644 176.600 0.252 0.000 0.997 582 E CA 1.508 58.016 56.400 0.179 0.000 0.801 582 E CB -0.326 29.464 29.700 0.150 0.000 0.746 582 E HN 0.692 nan 8.360 nan 0.000 0.450 583 Y N 1.417 121.853 120.300 0.226 0.000 2.070 583 Y HA -0.226 4.325 4.550 0.001 0.000 0.279 583 Y C 2.031 178.067 175.900 0.226 0.000 1.134 583 Y CA 1.582 59.853 58.100 0.284 0.000 1.113 583 Y CB -0.418 38.348 38.460 0.509 0.000 0.981 583 Y HN -0.059 nan 8.280 nan 0.000 0.487 584 L N -0.072 121.349 121.223 0.330 0.000 2.079 584 L HA -0.267 4.074 4.340 0.001 0.000 0.210 584 L C 2.238 179.152 176.870 0.074 0.000 1.081 584 L CA 1.567 56.502 54.840 0.159 0.000 0.752 584 L CB -0.698 41.503 42.059 0.236 0.000 0.896 584 L HN 0.317 nan 8.230 nan 0.000 0.433 585 D N 0.231 120.691 120.400 0.100 0.000 2.097 585 D HA -0.211 4.430 4.640 0.001 0.000 0.195 585 D C 2.139 178.457 176.300 0.029 0.000 0.989 585 D CA 1.293 55.334 54.000 0.068 0.000 0.827 585 D CB 0.087 40.933 40.800 0.077 0.000 0.966 585 D HN 0.058 nan 8.370 nan 0.000 0.456 586 K N 0.760 121.167 120.400 0.012 0.000 2.103 586 K HA -0.088 4.233 4.320 0.001 0.000 0.207 586 K C 1.928 178.488 176.600 -0.068 0.000 1.048 586 K CA 0.682 56.956 56.287 -0.022 0.000 0.930 586 K CB -0.429 32.058 32.500 -0.022 0.000 0.716 586 K HN -0.025 nan 8.250 nan 0.000 0.444 587 V N 0.872 120.708 119.914 -0.130 0.000 2.427 587 V HA -0.194 3.927 4.120 0.001 0.000 0.248 587 V C 2.061 178.128 176.094 -0.044 0.000 1.051 587 V CA 1.762 63.983 62.300 -0.132 0.000 1.048 587 V CB -0.347 31.356 31.823 -0.200 0.000 0.666 587 V HN 0.317 nan 8.190 nan 0.000 0.456 588 K N 0.302 120.698 120.400 -0.007 0.000 2.031 588 K HA -0.172 4.148 4.320 0.001 0.000 0.205 588 K C 2.285 178.893 176.600 0.014 0.000 1.049 588 K CA 1.386 57.687 56.287 0.024 0.000 0.939 588 K CB -0.240 32.292 32.500 0.052 0.000 0.717 588 K HN 0.313 nan 8.250 nan 0.000 0.438 589 K N 1.481 121.888 120.400 0.011 0.000 2.113 589 K HA -0.165 4.156 4.320 0.001 0.000 0.208 589 K C 2.091 178.686 176.600 -0.009 0.000 1.047 589 K CA 1.158 57.450 56.287 0.009 0.000 0.928 589 K CB -0.080 32.427 32.500 0.012 0.000 0.716 589 K HN 0.061 nan 8.250 nan 0.000 0.446 590 L N 0.404 121.614 121.223 -0.021 0.000 2.005 590 L HA -0.182 4.158 4.340 0.001 0.000 0.207 590 L C 2.366 179.212 176.870 -0.040 0.000 1.072 590 L CA 0.975 55.795 54.840 -0.033 0.000 0.744 590 L CB -0.253 41.781 42.059 -0.042 0.000 0.895 590 L HN 0.038 nan 8.230 nan 0.000 0.433 591 V N -1.512 118.380 119.914 -0.037 0.000 2.515 591 V HA -0.304 3.816 4.120 0.001 0.000 0.250 591 V C 2.526 178.578 176.094 -0.069 0.000 1.058 591 V CA 1.439 63.711 62.300 -0.046 0.000 1.064 591 V CB -0.485 31.319 31.823 -0.032 0.000 0.675 591 V HN 0.565 nan 8.190 nan 0.000 0.461 592 C N -0.631 118.637 119.300 -0.054 0.000 2.413 592 C HA -0.213 4.248 4.460 0.001 0.000 0.276 592 C C 2.875 177.797 174.990 -0.114 0.000 1.248 592 C CA 1.311 60.275 59.018 -0.090 0.000 1.742 592 C CB -0.885 26.851 27.740 -0.006 0.000 2.017 592 C HN 0.590 nan 8.230 nan 0.000 0.481 593 Q N -0.073 119.686 119.800 -0.068 0.000 2.096 593 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 593 Q C 2.142 178.094 176.000 -0.080 0.000 0.982 593 Q CA 1.420 57.185 55.803 -0.063 0.000 0.850 593 Q CB -0.173 28.537 28.738 -0.046 0.000 0.901 593 Q HN 0.669 nan 8.270 nan 0.000 0.422 594 L N -0.017 121.155 121.223 -0.084 0.000 2.131 594 L HA -0.187 4.154 4.340 0.001 0.000 0.210 594 L C 2.152 178.959 176.870 -0.104 0.000 1.092 594 L CA 0.832 55.621 54.840 -0.084 0.000 0.759 594 L CB -0.328 41.687 42.059 -0.073 0.000 0.903 594 L HN 0.312 nan 8.230 nan 0.000 0.435 595 I N -0.441 120.038 120.570 -0.152 0.000 2.353 595 I HA -0.223 3.948 4.170 0.001 0.000 0.248 595 I C 1.905 177.915 176.117 -0.178 0.000 1.119 595 I CA 1.250 62.424 61.300 -0.210 0.000 1.417 595 I CB -0.239 37.509 38.000 -0.420 0.000 1.078 595 I HN 0.368 nan 8.210 nan 0.000 0.421 596 N N 1.028 119.635 118.700 -0.155 0.000 2.202 596 N HA -0.095 4.646 4.740 0.001 0.000 0.191 596 N C 1.184 176.660 175.510 -0.058 0.000 1.054 596 N CA 1.042 54.043 53.050 -0.082 0.000 0.877 596 N CB -0.216 38.241 38.487 -0.049 0.000 1.057 596 N HN 0.173 nan 8.380 nan 0.000 0.456 597 N N 1.162 119.831 118.700 -0.053 0.000 2.659 597 N HA -0.071 4.670 4.740 0.001 0.000 0.194 597 N C -1.095 174.385 175.510 -0.051 0.000 1.140 597 N CA 0.780 53.803 53.050 -0.045 0.000 0.936 597 N CB -0.259 38.202 38.487 -0.044 0.000 0.970 597 N HN 0.240 nan 8.380 nan 0.000 0.449 598 D N -1.512 118.852 120.400 -0.061 0.000 3.515 598 D HA -0.025 4.615 4.640 0.001 0.000 0.247 598 D C 1.100 177.363 176.300 -0.062 0.000 1.084 598 D CA 0.763 54.727 54.000 -0.060 0.000 1.030 598 D CB -1.167 39.602 40.800 -0.051 0.000 0.946 598 D HN 0.412 nan 8.370 nan 0.000 0.420 599 G N 0.852 109.611 108.800 -0.068 0.000 2.565 599 G HA2 -0.344 3.617 3.960 0.001 0.000 0.295 599 G HA3 -0.344 3.617 3.960 0.001 0.000 0.295 599 G C 0.561 175.416 174.900 -0.075 0.000 1.165 599 G CA 0.584 45.642 45.100 -0.071 0.000 0.977 599 G HN 1.269 nan 8.290 nan 0.000 0.546 600 T N 0.334 114.843 114.554 -0.076 0.000 2.910 600 T HA -0.158 4.193 4.350 0.001 0.000 0.459 600 T C 0.545 175.201 174.700 -0.073 0.000 0.777 600 T CA 1.221 63.278 62.100 -0.072 0.000 2.387 600 T CB -1.061 67.773 68.868 -0.055 0.000 1.610 600 T HN 1.035 nan 8.240 nan 0.000 0.515 601 I N 3.929 124.445 120.570 -0.091 0.000 2.421 601 I HA 0.109 4.280 4.170 0.001 0.000 0.291 601 I C 1.419 177.499 176.117 -0.061 0.000 1.089 601 I CA -0.069 61.185 61.300 -0.077 0.000 1.354 601 I CB 0.134 38.080 38.000 -0.090 0.000 1.413 601 I HN 0.404 nan 8.210 nan 0.000 0.513 602 I N 4.822 125.365 120.570 -0.045 0.000 6.378 602 I HA 0.095 4.266 4.170 0.001 0.000 0.156 602 I C 1.342 177.442 176.117 -0.028 0.000 1.051 602 I CA -0.294 60.986 61.300 -0.034 0.000 1.450 602 I CB -0.396 37.589 38.000 -0.025 0.000 1.398 602 I HN 0.412 nan 8.210 nan 0.000 0.602 603 L N 0.000 121.212 121.223 -0.019 0.000 2.949 603 L HA 0.000 4.341 4.340 0.001 0.000 0.249 603 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 603 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 603 L HN 0.000 nan 8.230 nan 0.000 0.502