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 3fye_1_A DATA FIRST_RESID 17 DATA SEQUENCE FTRWFMSTNH KDIGVLYLFT GGLVGLISVA FTVYMRMELM APGVQFMcAE DATA SEQUENCE HLESGLVKGF FQSLWPSAVE NcTPNGHLWN VMITGHGILM MFFVVIPALF DATA SEQUENCE GGFGNYFMPL HIGAPDMAFP RMNNLSYWLY VAGTSLAVAS LFAPGGNGQL DATA SEQUENCE GSGIGWVLYP PLSTSESGYS TDLAIFAVHL SGASSILGAI NMITTFLNMR DATA SEQUENCE APGMTMHKVP LFAWSIFVTA WLILLALPVL AGAITMLLTD RNFGTTFFQP DATA SEQUENCE SGGGDPVLYQ HILWFFGHPE VYIIVLPAFG IVSHVIATFA KKPIFGYLPM DATA SEQUENCE VYAMVAIGVL GFVVWAHHMY TAGLSLTQQS YFMMATMVIA VPTGIKIFSW DATA SEQUENCE IATMWGGSIE LKTPMLWALG FLFLFTVGGV TGIVLSQASV DRYYHDTYYV DATA SEQUENCE VAHFHYVMSL GAVFGIFAGI YFWIGKMSGR QYPEWAGKLH FWMMFVGANL DATA SEQUENCE TFFPQHFLGR QGMPRRYIDY PEAFATWNFV SSLGAFLSFA SFLFFLGVIF DATA SEQUENCE YTLTRGARVT ANNYWNEHAD TLEWTLTSPP PEHTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 F HA 0.000 nan 4.527 nan 0.000 0.279 17 F C 0.000 175.927 175.800 0.212 0.000 0.967 17 F CA 0.000 58.079 58.000 0.132 0.000 1.383 17 F CB 0.000 39.072 39.000 0.120 0.000 1.145 18 T N 1.959 116.649 114.554 0.226 0.000 3.570 18 T HA 0.033 4.301 4.350 -0.138 0.000 0.258 18 T C 1.233 176.046 174.700 0.190 0.000 1.178 18 T CA 0.756 63.014 62.100 0.263 0.000 1.002 18 T CB -0.707 68.372 68.868 0.351 0.000 0.993 18 T HN 0.308 nan 8.240 nan 0.000 0.567 19 R N -1.038 119.474 120.500 0.021 0.000 2.335 19 R HA 0.127 4.384 4.340 -0.138 0.000 0.223 19 R C 1.135 177.322 176.300 -0.189 0.000 0.940 19 R CA -0.051 56.022 56.100 -0.045 0.000 1.086 19 R CB 0.048 30.294 30.300 -0.090 0.000 1.073 19 R HN 0.526 nan 8.270 nan 0.000 0.504 20 W N -0.460 120.615 121.300 -0.376 0.000 2.409 20 W HA -0.046 4.527 4.660 -0.145 0.000 0.299 20 W C 1.115 177.390 176.519 -0.406 0.000 1.203 20 W CA 0.893 57.905 57.345 -0.555 0.000 1.298 20 W CB -0.012 28.875 29.460 -0.955 0.000 1.127 20 W HN 0.009 nan 8.180 nan 0.000 0.528 21 F N -1.261 118.827 119.950 0.230 0.000 2.615 21 F HA -0.083 4.369 4.527 -0.125 0.000 0.297 21 F C 2.019 178.066 175.800 0.412 0.000 1.124 21 F CA 0.815 59.020 58.000 0.343 0.000 1.451 21 F CB -0.478 38.888 39.000 0.609 0.000 1.103 21 F HN -0.203 nan 8.300 nan 0.000 0.569 22 M N -0.911 118.909 119.600 0.367 0.000 2.495 22 M HA 0.130 4.527 4.480 -0.138 0.000 0.237 22 M C 0.879 177.255 176.300 0.127 0.000 1.131 22 M CA 0.141 55.594 55.300 0.254 0.000 1.032 22 M CB -0.908 31.784 32.600 0.152 0.000 1.513 22 M HN -0.086 nan 8.290 nan 0.000 0.488 23 S N 1.025 116.746 115.700 0.034 0.000 2.576 23 S HA 0.162 4.549 4.470 -0.138 0.000 0.276 23 S C 1.313 175.911 174.600 -0.004 0.000 1.339 23 S CA 0.251 58.411 58.200 -0.066 0.000 1.039 23 S CB 0.642 63.694 63.200 -0.247 0.000 0.902 23 S HN 0.554 nan 8.310 nan 0.000 0.516 24 T N 1.018 115.567 114.554 -0.008 0.000 3.044 24 T HA 0.223 4.490 4.350 -0.138 0.000 0.260 24 T C 0.523 175.231 174.700 0.012 0.000 1.019 24 T CA -0.436 61.685 62.100 0.035 0.000 0.921 24 T CB -0.344 68.559 68.868 0.058 0.000 1.053 24 T HN 0.570 nan 8.240 nan 0.000 0.533 25 N N 2.263 120.931 118.700 -0.053 0.000 2.468 25 N HA -0.031 4.626 4.740 -0.138 0.000 0.265 25 N C 1.297 176.744 175.510 -0.106 0.000 1.199 25 N CA 0.312 53.319 53.050 -0.072 0.000 0.928 25 N CB 0.797 39.179 38.487 -0.174 0.000 1.059 25 N HN 0.693 nan 8.380 nan 0.000 0.467 26 H N 3.305 122.291 119.070 -0.140 0.000 2.426 26 H HA -0.121 4.352 4.556 -0.139 0.000 0.298 26 H C 1.205 176.385 175.328 -0.246 0.000 1.107 26 H CA 1.635 57.590 56.048 -0.155 0.000 1.298 26 H CB 0.229 29.891 29.762 -0.167 0.000 1.377 26 H HN 0.541 nan 8.280 nan 0.000 0.519 27 K N 0.207 119.965 120.400 -1.069 0.000 2.062 27 K HA -0.102 4.136 4.320 -0.138 0.000 0.205 27 K C 1.669 178.067 176.600 -0.337 0.000 1.051 27 K CA 1.312 56.961 56.287 -1.064 0.000 0.941 27 K CB 0.093 31.836 32.500 -1.262 0.000 0.719 27 K HN 0.392 nan 8.250 nan 0.000 0.440 28 D N 1.067 121.300 120.400 -0.278 0.000 2.117 28 D HA -0.104 4.453 4.640 -0.138 0.000 0.198 28 D C 1.949 178.281 176.300 0.053 0.000 0.982 28 D CA 1.014 54.955 54.000 -0.098 0.000 0.828 28 D CB -0.144 40.413 40.800 -0.405 0.000 0.967 28 D HN 0.161 nan 8.370 nan 0.000 0.464 29 I N 1.188 121.733 120.570 -0.041 0.000 2.252 29 I HA -0.151 3.936 4.170 -0.138 0.000 0.245 29 I C 2.595 178.787 176.117 0.125 0.000 1.102 29 I CA 1.262 62.556 61.300 -0.009 0.000 1.385 29 I CB -0.441 37.609 38.000 0.084 0.000 1.064 29 I HN 0.004 nan 8.210 nan 0.000 0.414 30 G N 0.458 109.330 108.800 0.120 0.000 2.440 30 G HA2 -0.210 3.667 3.960 -0.138 0.000 0.218 30 G HA3 -0.210 3.667 3.960 -0.138 0.000 0.218 30 G C 1.707 176.679 174.900 0.120 0.000 1.154 30 G CA 1.036 46.225 45.100 0.149 0.000 0.767 30 G HN 0.256 nan 8.290 nan 0.000 0.552 31 V N 0.715 120.718 119.914 0.149 0.000 2.358 31 V HA -0.078 3.959 4.120 -0.138 0.000 0.246 31 V C 2.906 179.045 176.094 0.074 0.000 1.047 31 V CA 1.295 63.656 62.300 0.102 0.000 1.035 31 V CB -0.345 31.631 31.823 0.255 0.000 0.658 31 V HN 0.341 nan 8.190 nan 0.000 0.452 32 L N -1.555 119.656 121.223 -0.021 0.000 2.017 32 L HA -0.226 4.032 4.340 -0.138 0.000 0.208 32 L C 2.468 179.334 176.870 -0.007 0.000 1.073 32 L CA 1.996 56.694 54.840 -0.237 0.000 0.745 32 L CB -0.598 40.955 42.059 -0.843 0.000 0.894 32 L HN 0.308 nan 8.230 nan 0.000 0.432 33 Y N -0.275 120.052 120.300 0.045 0.000 2.181 33 Y HA -0.268 4.203 4.550 -0.132 0.000 0.288 33 Y C 2.458 178.424 175.900 0.111 0.000 1.146 33 Y CA 1.158 59.382 58.100 0.206 0.000 1.164 33 Y CB -0.090 38.423 38.460 0.089 0.000 0.982 33 Y HN 0.083 nan 8.280 nan 0.000 0.515 34 L N -1.914 119.373 121.223 0.107 0.000 2.027 34 L HA -0.233 4.025 4.340 -0.138 0.000 0.206 34 L C 2.031 178.886 176.870 -0.025 0.000 1.074 34 L CA 1.192 55.974 54.840 -0.097 0.000 0.745 34 L CB -0.559 41.282 42.059 -0.364 0.000 0.898 34 L HN 0.161 nan 8.230 nan 0.000 0.433 35 F N -0.080 119.890 119.950 0.033 0.000 2.186 35 F HA -0.190 4.254 4.527 -0.138 0.000 0.299 35 F C 2.608 178.482 175.800 0.124 0.000 1.090 35 F CA 1.584 59.607 58.000 0.039 0.000 1.307 35 F CB -0.818 38.147 39.000 -0.059 0.000 1.019 35 F HN 0.020 nan 8.300 nan 0.000 0.489 36 T N -1.133 113.655 114.554 0.389 0.000 2.851 36 T HA -0.047 4.220 4.350 -0.138 0.000 0.262 36 T C 2.390 177.328 174.700 0.398 0.000 1.043 36 T CA 1.224 63.550 62.100 0.378 0.000 1.140 36 T CB -0.980 68.168 68.868 0.467 0.000 0.872 36 T HN 0.376 nan 8.240 nan 0.000 0.446 37 G N 1.182 110.240 108.800 0.429 0.000 2.418 37 G HA2 -0.071 3.807 3.960 -0.138 0.000 0.217 37 G HA3 -0.071 3.807 3.960 -0.138 0.000 0.217 37 G C 1.729 176.788 174.900 0.265 0.000 1.158 37 G CA 0.949 46.256 45.100 0.345 0.000 0.771 37 G HN 0.557 nan 8.290 nan 0.000 0.545 38 G N 0.793 109.746 108.800 0.255 0.000 2.418 38 G HA2 -0.132 3.745 3.960 -0.138 0.000 0.217 38 G HA3 -0.132 3.745 3.960 -0.138 0.000 0.217 38 G C 1.751 176.853 174.900 0.337 0.000 1.158 38 G CA 1.131 46.417 45.100 0.311 0.000 0.771 38 G HN 0.473 nan 8.290 nan 0.000 0.545 39 L N 0.765 122.158 121.223 0.283 0.000 2.072 39 L HA 0.083 4.341 4.340 -0.138 0.000 0.205 39 L C 2.807 179.790 176.870 0.189 0.000 1.079 39 L CA 1.387 56.367 54.840 0.232 0.000 0.752 39 L CB -0.454 41.716 42.059 0.185 0.000 0.906 39 L HN 0.049 nan 8.230 nan 0.000 0.436 40 V N 0.583 120.607 119.914 0.182 0.000 2.407 40 V HA -0.178 3.859 4.120 -0.138 0.000 0.248 40 V C 2.696 178.857 176.094 0.111 0.000 1.055 40 V CA 1.676 64.056 62.300 0.133 0.000 1.049 40 V CB -1.861 30.080 31.823 0.197 0.000 0.662 40 V HN 0.631 nan 8.190 nan 0.000 0.455 41 G N 0.324 109.222 108.800 0.163 0.000 2.446 41 G HA2 -0.298 3.579 3.960 -0.138 0.000 0.217 41 G HA3 -0.298 3.579 3.960 -0.138 0.000 0.217 41 G C 1.589 176.553 174.900 0.105 0.000 1.168 41 G CA 1.305 46.471 45.100 0.110 0.000 0.771 41 G HN 0.457 nan 8.290 nan 0.000 0.551 42 L N 0.882 122.281 121.223 0.293 0.000 2.042 42 L HA -0.042 4.215 4.340 -0.138 0.000 0.210 42 L C 2.693 179.673 176.870 0.182 0.000 1.076 42 L CA 1.512 56.591 54.840 0.398 0.000 0.749 42 L CB -0.443 41.898 42.059 0.470 0.000 0.893 42 L HN 0.320 nan 8.230 nan 0.000 0.432 43 I N -1.380 119.218 120.570 0.046 0.000 2.179 43 I HA -0.290 3.797 4.170 -0.138 0.000 0.242 43 I C 2.655 178.486 176.117 -0.478 0.000 1.088 43 I CA 1.555 62.758 61.300 -0.163 0.000 1.357 43 I CB -0.591 37.291 38.000 -0.197 0.000 1.051 43 I HN 0.333 nan 8.210 nan 0.000 0.409 44 S N 0.350 115.838 115.700 -0.353 0.000 2.368 44 S HA -0.118 4.269 4.470 -0.138 0.000 0.224 44 S C 2.109 176.664 174.600 -0.075 0.000 1.029 44 S CA 1.096 59.116 58.200 -0.299 0.000 0.988 44 S CB -0.186 62.996 63.200 -0.030 0.000 0.838 44 S HN 0.212 nan 8.310 nan 0.000 0.462 45 V N 2.161 122.048 119.914 -0.045 0.000 2.343 45 V HA -0.171 3.867 4.120 -0.138 0.000 0.247 45 V C 2.813 178.861 176.094 -0.077 0.000 1.051 45 V CA 1.797 64.073 62.300 -0.041 0.000 1.036 45 V CB -1.298 30.485 31.823 -0.067 0.000 0.654 45 V HN 0.603 nan 8.190 nan 0.000 0.451 46 A N -0.326 122.472 122.820 -0.036 0.000 1.940 46 A HA -0.203 4.034 4.320 -0.138 0.000 0.219 46 A C 2.048 179.695 177.584 0.104 0.000 1.176 46 A CA 1.812 53.806 52.037 -0.071 0.000 0.631 46 A CB -0.649 18.404 19.000 0.090 0.000 0.814 46 A HN 0.458 nan 8.150 nan 0.000 0.446 47 F N 1.129 121.050 119.950 -0.048 0.000 2.134 47 F HA -0.160 4.284 4.527 -0.139 0.000 0.299 47 F C 3.005 178.722 175.800 -0.138 0.000 1.097 47 F CA 1.517 59.490 58.000 -0.045 0.000 1.264 47 F CB -1.603 37.389 39.000 -0.014 0.000 1.001 47 F HN 0.449 nan 8.300 nan 0.000 0.479 48 T N -2.112 112.406 114.554 -0.060 0.000 2.867 48 T HA -0.101 4.166 4.350 -0.138 0.000 0.268 48 T C 2.097 176.727 174.700 -0.117 0.000 1.057 48 T CA 1.375 63.345 62.100 -0.217 0.000 1.136 48 T CB -1.037 67.633 68.868 -0.331 0.000 0.874 48 T HN 0.063 nan 8.240 nan 0.000 0.466 49 V N 0.421 120.265 119.914 -0.117 0.000 2.295 49 V HA -0.115 3.922 4.120 -0.138 0.000 0.246 49 V C 2.328 178.453 176.094 0.051 0.000 1.049 49 V CA 1.861 64.123 62.300 -0.064 0.000 1.024 49 V CB -1.009 30.583 31.823 -0.386 0.000 0.648 49 V HN 0.504 nan 8.190 nan 0.000 0.447 50 Y N 0.275 120.500 120.300 -0.125 0.000 2.128 50 Y HA -0.271 4.196 4.550 -0.137 0.000 0.284 50 Y C 2.485 178.334 175.900 -0.086 0.000 1.154 50 Y CA 1.768 59.778 58.100 -0.149 0.000 1.149 50 Y CB -0.457 37.927 38.460 -0.126 0.000 0.976 50 Y HN 0.177 nan 8.280 nan 0.000 0.505 51 M N -0.501 119.046 119.600 -0.090 0.000 2.082 51 M HA -0.296 4.102 4.480 -0.138 0.000 0.258 51 M C 2.162 178.537 176.300 0.125 0.000 1.069 51 M CA 1.923 57.196 55.300 -0.044 0.000 1.102 51 M CB -0.301 32.184 32.600 -0.192 0.000 1.336 51 M HN 0.059 nan 8.290 nan 0.000 0.404 52 R N -0.386 120.124 120.500 0.016 0.000 2.189 52 R HA 0.017 4.275 4.340 -0.138 0.000 0.218 52 R C 2.001 178.323 176.300 0.036 0.000 1.074 52 R CA 1.070 57.149 56.100 -0.036 0.000 0.991 52 R CB -0.435 29.718 30.300 -0.245 0.000 0.883 52 R HN 0.491 nan 8.270 nan 0.000 0.457 53 M N 0.283 119.913 119.600 0.050 0.000 2.086 53 M HA -0.185 4.212 4.480 -0.138 0.000 0.261 53 M C 2.136 178.319 176.300 -0.195 0.000 1.067 53 M CA 1.693 56.905 55.300 -0.147 0.000 1.116 53 M CB -0.203 31.971 32.600 -0.711 0.000 1.348 53 M HN -0.088 nan 8.290 nan 0.000 0.407 54 E N 0.682 120.749 120.200 -0.223 0.000 2.106 54 E HA -0.095 4.172 4.350 -0.138 0.000 0.192 54 E C 1.660 178.329 176.600 0.115 0.000 0.984 54 E CA 1.199 57.633 56.400 0.057 0.000 0.806 54 E CB -0.247 29.492 29.700 0.066 0.000 0.750 54 E HN 0.476 nan 8.360 nan 0.000 0.458 55 L N 0.154 121.455 121.223 0.130 0.000 2.554 55 L HA 0.081 4.338 4.340 -0.138 0.000 0.226 55 L C 2.357 179.372 176.870 0.243 0.000 1.137 55 L CA 0.197 55.156 54.840 0.198 0.000 0.863 55 L CB -0.309 41.821 42.059 0.117 0.000 0.985 55 L HN 0.288 nan 8.230 nan 0.000 0.451 56 M N 0.211 119.918 119.600 0.180 0.000 2.144 56 M HA -0.118 4.279 4.480 -0.138 0.000 0.260 56 M C 0.718 177.236 176.300 0.362 0.000 1.067 56 M CA 1.525 56.948 55.300 0.205 0.000 1.095 56 M CB 0.163 32.898 32.600 0.225 0.000 1.365 56 M HN 0.258 nan 8.290 nan 0.000 0.406 57 A N 0.336 123.344 122.820 0.313 0.000 2.486 57 A HA 0.698 4.935 4.320 -0.138 0.000 0.300 57 A C -2.661 174.925 177.584 0.004 0.000 1.048 57 A CA -1.517 50.659 52.037 0.233 0.000 0.696 57 A CB 0.854 19.953 19.000 0.166 0.000 1.278 57 A HN 0.152 nan 8.150 nan 0.000 0.405 58 P HA 0.408 nan 4.420 nan 0.000 0.270 58 P C 0.520 177.654 177.300 -0.277 0.000 1.223 58 P CA 1.473 64.258 63.100 -0.524 0.000 0.785 58 P CB 0.614 32.139 31.700 -0.292 0.000 0.923 59 G N -0.137 108.486 108.800 -0.295 0.000 2.722 59 G HA2 -0.078 3.799 3.960 -0.138 0.000 0.686 59 G HA3 -0.078 3.799 3.960 -0.138 0.000 0.686 59 G C -0.971 173.837 174.900 -0.154 0.000 1.282 59 G CA -0.691 44.302 45.100 -0.178 0.000 0.817 59 G HN 0.452 nan 8.290 nan 0.000 0.605 60 V N 2.328 122.172 119.914 -0.116 0.000 2.407 60 V HA 0.510 4.547 4.120 -0.138 0.000 0.278 60 V C 0.855 176.910 176.094 -0.066 0.000 1.037 60 V CA 0.323 62.580 62.300 -0.070 0.000 0.900 60 V CB 1.471 33.257 31.823 -0.061 0.000 0.983 60 V HN 0.877 nan 8.190 nan 0.000 0.459 61 Q N 2.318 122.083 119.800 -0.058 0.000 2.288 61 Q HA 0.342 4.599 4.340 -0.138 0.000 0.256 61 Q C 0.893 176.693 176.000 -0.333 0.000 0.835 61 Q CA 0.496 56.154 55.803 -0.242 0.000 0.958 61 Q CB 0.490 28.970 28.738 -0.429 0.000 1.125 61 Q HN 0.791 nan 8.270 nan 0.000 0.513 62 F N -0.762 119.226 119.950 0.063 0.000 2.490 62 F HA 0.299 4.744 4.527 -0.138 0.000 0.280 62 F C 0.851 176.807 175.800 0.260 0.000 1.030 62 F CA 0.183 58.285 58.000 0.172 0.000 1.367 62 F CB 0.399 39.432 39.000 0.055 0.000 1.131 62 F HN -0.117 nan 8.300 nan 0.000 0.632 63 M N 1.683 121.480 119.600 0.328 0.000 3.586 63 M HA 0.171 4.568 4.480 -0.138 0.000 0.225 63 M C -1.130 175.242 176.300 0.119 0.000 1.428 63 M CA -0.194 55.269 55.300 0.272 0.000 1.613 63 M CB -0.509 32.234 32.600 0.237 0.000 1.063 63 M HN 0.077 nan 8.290 nan 0.000 0.593 64 c N 0.593 119.188 118.600 -0.008 0.000 2.369 64 c HA 0.470 4.957 4.570 -0.138 0.000 0.358 64 c C 1.917 175.898 174.090 -0.181 0.000 1.274 64 c CA -0.722 55.473 56.329 -0.225 0.000 1.935 64 c CB 0.620 42.792 42.510 -0.564 0.000 2.431 64 c HN 0.888 nan 8.230 nan 0.000 0.545 65 A N 1.893 124.662 122.820 -0.084 0.000 2.024 65 A HA -0.152 4.086 4.320 -0.138 0.000 0.220 65 A C 1.877 179.439 177.584 -0.037 0.000 1.164 65 A CA 1.672 53.693 52.037 -0.026 0.000 0.643 65 A CB -0.377 18.617 19.000 -0.009 0.000 0.806 65 A HN 0.924 nan 8.150 nan 0.000 0.451 66 E N -0.299 119.835 120.200 -0.109 0.000 2.160 66 E HA -0.191 4.076 4.350 -0.138 0.000 0.195 66 E C 1.666 178.296 176.600 0.051 0.000 0.991 66 E CA 1.395 57.761 56.400 -0.056 0.000 0.810 66 E CB -0.358 29.294 29.700 -0.081 0.000 0.742 66 E HN 0.735 nan 8.360 nan 0.000 0.466 67 H N -0.348 118.771 119.070 0.082 0.000 2.521 67 H HA 0.017 4.491 4.556 -0.138 0.000 0.286 67 H C 1.889 177.274 175.328 0.095 0.000 1.034 67 H CA 0.671 56.778 56.048 0.097 0.000 1.278 67 H CB -0.237 29.597 29.762 0.119 0.000 1.386 67 H HN 0.202 nan 8.280 nan 0.000 0.567 68 L N 0.321 121.651 121.223 0.178 0.000 2.141 68 L HA -0.136 4.121 4.340 -0.138 0.000 0.209 68 L C 2.142 179.076 176.870 0.107 0.000 1.094 68 L CA 1.102 56.020 54.840 0.130 0.000 0.763 68 L CB -0.290 41.823 42.059 0.090 0.000 0.908 68 L HN 0.202 nan 8.230 nan 0.000 0.437 69 E N -0.221 120.038 120.200 0.098 0.000 2.204 69 E HA -0.084 4.184 4.350 -0.138 0.000 0.195 69 E C 0.995 177.647 176.600 0.088 0.000 0.990 69 E CA 0.595 57.043 56.400 0.080 0.000 0.821 69 E CB 0.036 29.777 29.700 0.068 0.000 0.750 69 E HN 0.405 nan 8.360 nan 0.000 0.477 70 S N 0.088 115.857 115.700 0.114 0.000 2.626 70 S HA 0.326 4.713 4.470 -0.138 0.000 0.257 70 S C 0.716 175.382 174.600 0.109 0.000 1.288 70 S CA -0.498 57.769 58.200 0.111 0.000 0.980 70 S CB 0.728 64.007 63.200 0.132 0.000 0.975 70 S HN 0.312 nan 8.310 nan 0.000 0.577 71 G N -0.521 108.343 108.800 0.106 0.000 2.683 71 G HA2 0.288 4.165 3.960 -0.138 0.000 0.260 71 G HA3 0.288 4.165 3.960 -0.138 0.000 0.260 71 G C 0.740 175.720 174.900 0.134 0.000 1.238 71 G CA -0.458 44.706 45.100 0.106 0.000 0.934 71 G HN 0.509 nan 8.290 nan 0.000 0.534 72 L N 0.202 121.500 121.223 0.125 0.000 2.027 72 L HA -0.054 4.203 4.340 -0.138 0.000 0.206 72 L C 2.895 179.871 176.870 0.178 0.000 1.074 72 L CA 1.544 56.472 54.840 0.146 0.000 0.745 72 L CB -0.390 41.735 42.059 0.110 0.000 0.898 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 V N -0.546 119.469 119.914 0.169 0.000 2.323 73 V HA -0.240 3.797 4.120 -0.138 0.000 0.244 73 V C 2.507 178.856 176.094 0.425 0.000 1.041 73 V CA 1.846 64.302 62.300 0.261 0.000 1.025 73 V CB -0.541 31.421 31.823 0.230 0.000 0.656 73 V HN 0.417 nan 8.190 nan 0.000 0.451 74 K N 0.334 120.909 120.400 0.292 0.000 2.026 74 K HA -0.108 4.129 4.320 -0.138 0.000 0.208 74 K C 2.268 179.005 176.600 0.230 0.000 1.048 74 K CA 1.507 57.949 56.287 0.259 0.000 0.929 74 K CB -0.747 31.840 32.500 0.146 0.000 0.713 74 K HN 0.533 nan 8.250 nan 0.000 0.439 75 G N 1.431 110.348 108.800 0.195 0.000 2.446 75 G HA2 -0.307 3.570 3.960 -0.138 0.000 0.217 75 G HA3 -0.307 3.570 3.960 -0.138 0.000 0.217 75 G C 1.372 176.337 174.900 0.109 0.000 1.168 75 G CA 0.863 46.057 45.100 0.158 0.000 0.771 75 G HN 0.309 nan 8.290 nan 0.000 0.551 76 F N 0.836 120.791 119.950 0.009 0.000 2.087 76 F HA -0.112 4.334 4.527 -0.135 0.000 0.299 76 F C 2.229 177.917 175.800 -0.187 0.000 1.100 76 F CA 1.727 59.649 58.000 -0.130 0.000 1.226 76 F CB -0.325 38.547 39.000 -0.212 0.000 0.983 76 F HN 0.113 nan 8.300 nan 0.000 0.479 77 F N 0.733 120.623 119.950 -0.101 0.000 2.206 77 F HA -0.102 4.342 4.527 -0.138 0.000 0.298 77 F C 2.527 178.208 175.800 -0.199 0.000 1.090 77 F CA 1.539 59.417 58.000 -0.203 0.000 1.323 77 F CB -0.902 38.118 39.000 0.033 0.000 1.028 77 F HN 0.029 nan 8.300 nan 0.000 0.492 78 Q N -0.420 119.358 119.800 -0.036 0.000 2.167 78 Q HA -0.152 4.105 4.340 -0.138 0.000 0.202 78 Q C 2.238 178.007 176.000 -0.386 0.000 0.970 78 Q CA 1.649 57.331 55.803 -0.202 0.000 0.855 78 Q CB -0.353 28.188 28.738 -0.329 0.000 0.911 78 Q HN 0.413 nan 8.270 nan 0.000 0.438 79 S N -0.290 115.153 115.700 -0.428 0.000 2.555 79 S HA -0.016 4.372 4.470 -0.138 0.000 0.230 79 S C 1.431 176.184 174.600 0.257 0.000 0.978 79 S CA 0.385 58.528 58.200 -0.096 0.000 0.934 79 S CB 0.116 63.341 63.200 0.042 0.000 0.766 79 S HN 0.162 nan 8.310 nan 0.000 0.533 80 L N 0.074 121.354 121.223 0.096 0.000 2.592 80 L HA 0.447 4.704 4.340 -0.138 0.000 0.227 80 L C 0.407 177.600 176.870 0.539 0.000 1.127 80 L CA -0.007 54.978 54.840 0.241 0.000 0.884 80 L CB -0.845 41.189 42.059 -0.042 0.000 1.065 80 L HN 0.559 nan 8.230 nan 0.000 0.457 81 W N 3.007 124.461 121.300 0.256 0.000 2.587 81 W HA 0.353 4.930 4.660 -0.138 0.000 0.324 81 W C -2.275 174.215 176.519 -0.048 0.000 1.040 81 W CA -1.734 55.711 57.345 0.166 0.000 1.222 81 W CB 2.254 31.756 29.460 0.070 0.000 1.381 81 W HN -0.129 nan 8.180 nan 0.000 0.483 82 P HA 0.097 nan 4.420 nan 0.000 0.275 82 P C -0.574 176.557 177.300 -0.282 0.000 1.227 82 P CA 0.185 62.781 63.100 -0.840 0.000 0.781 82 P CB 1.547 32.747 31.700 -0.833 0.000 0.906 83 S N 0.911 116.478 115.700 -0.221 0.000 2.638 83 S HA 0.607 4.994 4.470 -0.138 0.000 0.298 83 S C 0.160 174.701 174.600 -0.099 0.000 1.111 83 S CA -0.596 57.568 58.200 -0.061 0.000 1.027 83 S CB 1.328 64.530 63.200 0.003 0.000 1.064 83 S HN 0.656 nan 8.310 nan 0.000 0.525 84 A N 1.281 124.073 122.820 -0.048 0.000 2.520 84 A HA 0.244 4.481 4.320 -0.138 0.000 0.235 84 A C 1.400 178.949 177.584 -0.058 0.000 1.065 84 A CA -0.387 51.620 52.037 -0.050 0.000 0.764 84 A CB -0.177 18.809 19.000 -0.024 0.000 1.002 84 A HN 0.709 nan 8.150 nan 0.000 0.502 85 V N 1.915 121.792 119.914 -0.062 0.000 2.380 85 V HA -0.247 3.790 4.120 -0.138 0.000 0.251 85 V C 2.419 178.484 176.094 -0.048 0.000 1.063 85 V CA 2.438 64.701 62.300 -0.061 0.000 1.055 85 V CB -0.937 30.849 31.823 -0.061 0.000 0.657 85 V HN 0.986 nan 8.190 nan 0.000 0.455 86 E N 0.268 120.445 120.200 -0.037 0.000 2.338 86 E HA -0.151 4.116 4.350 -0.138 0.000 0.197 86 E C 0.981 177.566 176.600 -0.026 0.000 1.007 86 E CA 0.822 57.205 56.400 -0.028 0.000 0.849 86 E CB -0.495 29.193 29.700 -0.021 0.000 0.774 86 E HN 0.654 nan 8.360 nan 0.000 0.506 87 N N 0.099 118.783 118.700 -0.027 0.000 2.214 87 N HA 0.053 4.710 4.740 -0.138 0.000 0.214 87 N C -0.617 174.865 175.510 -0.047 0.000 1.132 87 N CA -0.049 52.987 53.050 -0.023 0.000 0.856 87 N CB 0.638 39.123 38.487 -0.002 0.000 1.020 87 N HN 0.046 nan 8.380 nan 0.000 0.509 88 c N 1.807 120.371 118.600 -0.061 0.000 2.437 88 c HA 0.348 4.836 4.570 -0.138 0.000 0.307 88 c C 0.094 174.139 174.090 -0.074 0.000 1.093 88 c CA -0.319 55.957 56.329 -0.089 0.000 1.463 88 c CB -1.132 41.325 42.510 -0.090 0.000 1.926 88 c HN 0.162 nan 8.230 nan 0.000 0.420 89 T N 8.300 122.809 114.554 -0.075 0.000 2.752 89 T HA 0.221 4.489 4.350 -0.138 0.000 0.295 89 T C -2.450 172.223 174.700 -0.046 0.000 0.923 89 T CA -0.203 61.866 62.100 -0.052 0.000 1.112 89 T CB 0.583 69.426 68.868 -0.041 0.000 0.884 89 T HN 0.541 nan 8.240 nan 0.000 0.525 90 P HA 0.097 nan 4.420 nan 0.000 0.264 90 P C -0.210 177.092 177.300 0.004 0.000 1.193 90 P CA -0.208 62.877 63.100 -0.025 0.000 0.763 90 P CB 0.314 31.987 31.700 -0.044 0.000 0.810 91 N N 2.454 121.178 118.700 0.040 0.000 2.816 91 N HA 0.202 4.859 4.740 -0.138 0.000 0.236 91 N C 1.403 176.988 175.510 0.126 0.000 1.076 91 N CA -0.293 52.806 53.050 0.083 0.000 0.902 91 N CB -0.108 38.441 38.487 0.102 0.000 1.149 91 N HN 0.362 nan 8.380 nan 0.000 0.506 92 G N 0.808 109.670 108.800 0.104 0.000 2.448 92 G HA2 -0.279 3.598 3.960 -0.138 0.000 0.219 92 G HA3 -0.279 3.598 3.960 -0.138 0.000 0.219 92 G C 1.254 176.267 174.900 0.188 0.000 1.127 92 G CA 0.798 45.976 45.100 0.130 0.000 0.766 92 G HN 0.721 nan 8.290 nan 0.000 0.552 93 H N -0.057 119.067 119.070 0.092 0.000 2.353 93 H HA -0.015 4.458 4.556 -0.138 0.000 0.300 93 H C 2.309 177.685 175.328 0.079 0.000 1.090 93 H CA 1.513 57.606 56.048 0.074 0.000 1.327 93 H CB -0.149 29.636 29.762 0.039 0.000 1.383 93 H HN 0.234 nan 8.280 nan 0.000 0.508 94 L N 0.004 121.280 121.223 0.089 0.000 2.017 94 L HA -0.158 4.099 4.340 -0.138 0.000 0.208 94 L C 2.401 179.278 176.870 0.013 0.000 1.073 94 L CA 1.965 56.824 54.840 0.032 0.000 0.745 94 L CB -1.088 41.056 42.059 0.141 0.000 0.894 94 L HN 0.542 nan 8.230 nan 0.000 0.432 95 W N 0.818 122.102 121.300 -0.027 0.000 2.302 95 W HA -0.342 4.236 4.660 -0.136 0.000 0.320 95 W C 2.167 178.666 176.519 -0.034 0.000 1.241 95 W CA 2.253 59.588 57.345 -0.018 0.000 1.264 95 W CB -0.459 29.007 29.460 0.011 0.000 1.154 95 W HN 0.376 nan 8.180 nan 0.000 0.483 96 N N 0.409 119.142 118.700 0.054 0.000 2.166 96 N HA -0.162 4.495 4.740 -0.138 0.000 0.186 96 N C 1.714 177.108 175.510 -0.194 0.000 1.019 96 N CA 1.900 54.927 53.050 -0.038 0.000 0.856 96 N CB -1.077 37.421 38.487 0.018 0.000 0.993 96 N HN 0.082 nan 8.380 nan 0.000 0.426 97 V N 1.609 121.339 119.914 -0.306 0.000 2.343 97 V HA -0.190 3.847 4.120 -0.138 0.000 0.247 97 V C 2.371 178.306 176.094 -0.264 0.000 1.051 97 V CA 1.264 63.384 62.300 -0.299 0.000 1.036 97 V CB -0.353 31.256 31.823 -0.357 0.000 0.654 97 V HN 0.251 nan 8.190 nan 0.000 0.451 98 M N 0.019 119.414 119.600 -0.343 0.000 2.099 98 M HA -0.094 4.303 4.480 -0.138 0.000 0.262 98 M C 2.413 178.568 176.300 -0.241 0.000 1.067 98 M CA 1.971 57.027 55.300 -0.408 0.000 1.124 98 M CB -1.132 31.191 32.600 -0.463 0.000 1.353 98 M HN 0.557 nan 8.290 nan 0.000 0.410 99 I N -1.599 118.765 120.570 -0.344 0.000 2.315 99 I HA -0.108 3.979 4.170 -0.138 0.000 0.248 99 I C 2.129 178.282 176.117 0.060 0.000 1.117 99 I CA 1.477 62.696 61.300 -0.136 0.000 1.404 99 I CB -1.528 36.336 38.000 -0.228 0.000 1.071 99 I HN 0.055 nan 8.210 nan 0.000 0.419 100 T N 1.320 115.886 114.554 0.019 0.000 2.708 100 T HA -0.053 4.214 4.350 -0.138 0.000 0.266 100 T C 1.955 176.748 174.700 0.154 0.000 1.037 100 T CA 1.734 63.892 62.100 0.097 0.000 1.146 100 T CB -1.085 67.806 68.868 0.038 0.000 0.865 100 T HN 0.645 nan 8.240 nan 0.000 0.435 101 G N 0.749 109.634 108.800 0.142 0.000 2.421 101 G HA2 -0.311 3.566 3.960 -0.138 0.000 0.216 101 G HA3 -0.311 3.566 3.960 -0.138 0.000 0.216 101 G C 1.308 176.449 174.900 0.402 0.000 1.171 101 G CA 1.390 46.667 45.100 0.294 0.000 0.775 101 G HN 0.611 nan 8.290 nan 0.000 0.543 102 H N 0.968 120.239 119.070 0.335 0.000 2.289 102 H HA -0.048 4.426 4.556 -0.138 0.000 0.296 102 H C 2.657 178.045 175.328 0.099 0.000 1.091 102 H CA 2.376 58.560 56.048 0.226 0.000 1.274 102 H CB -0.831 29.034 29.762 0.173 0.000 1.364 102 H HN 0.212 nan 8.280 nan 0.000 0.490 103 G N 0.592 109.298 108.800 -0.156 0.000 2.433 103 G HA2 -0.213 3.664 3.960 -0.138 0.000 0.216 103 G HA3 -0.213 3.664 3.960 -0.138 0.000 0.216 103 G C 1.980 176.770 174.900 -0.184 0.000 1.186 103 G CA 1.137 46.030 45.100 -0.346 0.000 0.779 103 G HN 0.490 nan 8.290 nan 0.000 0.543 104 I N 0.482 121.151 120.570 0.164 0.000 2.142 104 I HA -0.162 3.926 4.170 -0.138 0.000 0.240 104 I C 2.803 179.142 176.117 0.370 0.000 1.078 104 I CA 0.747 62.280 61.300 0.388 0.000 1.343 104 I CB -0.329 37.920 38.000 0.415 0.000 1.046 104 I HN 0.137 nan 8.210 nan 0.000 0.405 105 L N -0.353 121.064 121.223 0.324 0.000 1.997 105 L HA -0.296 3.961 4.340 -0.138 0.000 0.216 105 L C 2.773 179.732 176.870 0.150 0.000 1.074 105 L CA 1.379 56.423 54.840 0.339 0.000 0.763 105 L CB -0.612 41.552 42.059 0.175 0.000 0.890 105 L HN 0.317 nan 8.230 nan 0.000 0.434 106 M N -1.251 118.307 119.600 -0.070 0.000 2.086 106 M HA -0.177 4.220 4.480 -0.138 0.000 0.261 106 M C 2.276 178.395 176.300 -0.301 0.000 1.067 106 M CA 1.798 56.978 55.300 -0.199 0.000 1.116 106 M CB -0.832 31.552 32.600 -0.360 0.000 1.348 106 M HN 0.259 nan 8.290 nan 0.000 0.407 107 M N -1.685 117.636 119.600 -0.464 0.000 2.349 107 M HA -0.013 4.385 4.480 -0.138 0.000 0.266 107 M C 1.666 177.491 176.300 -0.792 0.000 1.076 107 M CA 1.261 56.113 55.300 -0.747 0.000 1.126 107 M CB -0.890 31.009 32.600 -1.169 0.000 1.392 107 M HN 0.130 nan 8.290 nan 0.000 0.440 108 F N -2.154 117.601 119.950 -0.326 0.000 2.637 108 F HA 0.158 4.603 4.527 -0.137 0.000 0.284 108 F C 1.173 176.545 175.800 -0.713 0.000 1.105 108 F CA 0.211 57.834 58.000 -0.629 0.000 1.356 108 F CB 0.090 38.492 39.000 -0.998 0.000 1.096 108 F HN -0.107 nan 8.300 nan 0.000 0.616 109 F N -1.608 118.500 119.950 0.263 0.000 2.729 109 F HA 0.328 4.773 4.527 -0.137 0.000 0.315 109 F C 1.003 176.980 175.800 0.295 0.000 1.102 109 F CA -0.244 57.985 58.000 0.383 0.000 1.204 109 F CB -0.186 39.034 39.000 0.366 0.000 1.052 109 F HN -0.281 nan 8.300 nan 0.000 0.551 110 V N -1.120 118.918 119.914 0.208 0.000 3.671 110 V HA -0.002 4.035 4.120 -0.138 0.000 0.202 110 V C 2.002 178.113 176.094 0.028 0.000 1.188 110 V CA 0.895 63.273 62.300 0.130 0.000 1.325 110 V CB -0.154 31.711 31.823 0.069 0.000 1.470 110 V HN -0.034 nan 8.190 nan 0.000 0.520 111 V N -1.071 118.809 119.914 -0.057 0.000 2.591 111 V HA -0.009 4.028 4.120 -0.138 0.000 0.249 111 V C 2.084 178.143 176.094 -0.058 0.000 1.053 111 V CA 1.689 63.946 62.300 -0.072 0.000 1.068 111 V CB -0.637 31.114 31.823 -0.120 0.000 0.689 111 V HN 0.458 nan 8.190 nan 0.000 0.462 112 I N 0.495 121.005 120.570 -0.101 0.000 2.233 112 I HA -0.014 4.073 4.170 -0.138 0.000 0.243 112 I C -0.017 176.067 176.117 -0.054 0.000 1.093 112 I CA 1.229 62.479 61.300 -0.082 0.000 1.380 112 I CB -1.355 36.547 38.000 -0.163 0.000 1.067 112 I HN 0.316 nan 8.210 nan 0.000 0.413 113 P HA -0.205 nan 4.420 nan 0.000 0.216 113 P C 1.430 178.680 177.300 -0.083 0.000 1.150 113 P CA 1.881 64.857 63.100 -0.208 0.000 0.843 113 P CB -0.012 31.429 31.700 -0.431 0.000 0.787 114 A N -1.018 121.793 122.820 -0.015 0.000 1.855 114 A HA -0.130 4.108 4.320 -0.138 0.000 0.215 114 A C 2.222 179.795 177.584 -0.017 0.000 1.191 114 A CA 1.405 53.426 52.037 -0.026 0.000 0.613 114 A CB -1.525 17.471 19.000 -0.007 0.000 0.829 114 A HN 0.096 nan 8.150 nan 0.000 0.442 115 L N -2.657 118.635 121.223 0.115 0.000 2.049 115 L HA -0.028 4.229 4.340 -0.138 0.000 0.203 115 L C 2.468 179.544 176.870 0.343 0.000 1.074 115 L CA 1.498 56.526 54.840 0.314 0.000 0.749 115 L CB -0.437 41.782 42.059 0.266 0.000 0.907 115 L HN 0.493 nan 8.230 nan 0.000 0.439 116 F N 0.280 120.246 119.950 0.028 0.000 2.147 116 F HA 0.073 4.516 4.527 -0.140 0.000 0.291 116 F C 2.243 177.950 175.800 -0.154 0.000 1.093 116 F CA 1.338 59.319 58.000 -0.032 0.000 1.263 116 F CB -0.592 38.355 39.000 -0.090 0.000 1.036 116 F HN -0.059 nan 8.300 nan 0.000 0.481 117 G N -0.517 108.108 108.800 -0.290 0.000 2.422 117 G HA2 -0.063 3.814 3.960 -0.138 0.000 0.218 117 G HA3 -0.063 3.814 3.960 -0.138 0.000 0.218 117 G C 1.662 176.263 174.900 -0.499 0.000 1.140 117 G CA 0.756 45.289 45.100 -0.945 0.000 0.775 117 G HN 0.624 nan 8.290 nan 0.000 0.545 118 G N 0.363 109.044 108.800 -0.198 0.000 2.670 118 G HA2 0.167 4.044 3.960 -0.138 0.000 0.219 118 G HA3 0.167 4.044 3.960 -0.138 0.000 0.219 118 G C 1.383 176.247 174.900 -0.060 0.000 1.342 118 G CA 0.332 45.356 45.100 -0.127 0.000 0.902 118 G HN 0.174 nan 8.290 nan 0.000 0.553 119 F N 2.125 122.192 119.950 0.196 0.000 2.171 119 F HA 0.076 4.522 4.527 -0.135 0.000 0.300 119 F C 2.874 178.931 175.800 0.428 0.000 1.090 119 F CA 0.665 58.842 58.000 0.295 0.000 1.293 119 F CB -0.915 38.276 39.000 0.319 0.000 1.013 119 F HN 0.213 nan 8.300 nan 0.000 0.486 120 G N 0.217 109.321 108.800 0.508 0.000 2.480 120 G HA2 -0.289 3.588 3.960 -0.138 0.000 0.216 120 G HA3 -0.289 3.588 3.960 -0.138 0.000 0.216 120 G C 1.771 176.713 174.900 0.070 0.000 1.200 120 G CA 1.070 46.291 45.100 0.201 0.000 0.782 120 G HN 0.257 nan 8.290 nan 0.000 0.554 121 N N -0.506 118.174 118.700 -0.034 0.000 2.120 121 N HA -0.109 4.548 4.740 -0.138 0.000 0.188 121 N C 1.906 177.470 175.510 0.090 0.000 1.024 121 N CA 1.072 54.123 53.050 0.003 0.000 0.852 121 N CB -0.387 38.102 38.487 0.004 0.000 1.003 121 N HN 0.419 nan 8.380 nan 0.000 0.424 122 Y N 0.101 120.339 120.300 -0.103 0.000 2.114 122 Y HA -0.146 4.321 4.550 -0.139 0.000 0.284 122 Y C 1.756 177.359 175.900 -0.496 0.000 1.143 122 Y CA 1.703 59.556 58.100 -0.412 0.000 1.135 122 Y CB -0.307 37.744 38.460 -0.681 0.000 0.980 122 Y HN -0.071 nan 8.280 nan 0.000 0.499 123 F N -2.205 117.785 119.950 0.067 0.000 2.505 123 F HA -0.032 4.413 4.527 -0.136 0.000 0.289 123 F C 2.331 177.989 175.800 -0.237 0.000 1.101 123 F CA 0.464 58.300 58.000 -0.274 0.000 1.446 123 F CB -0.493 37.990 39.000 -0.861 0.000 1.123 123 F HN 0.004 nan 8.300 nan 0.000 0.564 124 M N 1.413 121.157 119.600 0.240 0.000 2.108 124 M HA -0.119 4.278 4.480 -0.138 0.000 0.261 124 M C -1.042 175.303 176.300 0.075 0.000 1.066 124 M CA 2.258 57.689 55.300 0.219 0.000 1.107 124 M CB -1.625 31.063 32.600 0.147 0.000 1.356 124 M HN -0.073 nan 8.290 nan 0.000 0.406 125 P HA -0.080 nan 4.420 nan 0.000 0.217 125 P C 1.800 179.060 177.300 -0.067 0.000 1.150 125 P CA 1.129 64.112 63.100 -0.194 0.000 0.832 125 P CB -0.217 31.123 31.700 -0.600 0.000 0.787 126 L N -1.457 119.805 121.223 0.065 0.000 2.046 126 L HA -0.214 4.043 4.340 -0.138 0.000 0.208 126 L C 2.490 179.520 176.870 0.267 0.000 1.077 126 L CA 1.743 56.749 54.840 0.277 0.000 0.747 126 L CB -1.249 40.918 42.059 0.180 0.000 0.896 126 L HN 0.164 nan 8.230 nan 0.000 0.432 127 H N -0.078 119.127 119.070 0.225 0.000 2.457 127 H HA -0.091 4.383 4.556 -0.137 0.000 0.294 127 H C 2.085 177.444 175.328 0.050 0.000 1.064 127 H CA 1.308 57.493 56.048 0.228 0.000 1.330 127 H CB 0.131 30.120 29.762 0.378 0.000 1.395 127 H HN 0.471 nan 8.280 nan 0.000 0.541 128 I N -3.685 116.905 120.570 0.035 0.000 3.956 128 I HA 0.387 4.475 4.170 -0.138 0.000 0.333 128 I C 1.225 177.142 176.117 -0.333 0.000 1.302 128 I CA 0.441 61.635 61.300 -0.177 0.000 1.122 128 I CB 0.782 38.605 38.000 -0.296 0.000 1.013 128 I HN 0.158 nan 8.210 nan 0.000 0.405 129 G N 1.878 110.373 108.800 -0.509 0.000 2.160 129 G HA2 -0.173 3.704 3.960 -0.138 0.000 0.244 129 G HA3 -0.173 3.704 3.960 -0.138 0.000 0.244 129 G C 0.230 174.598 174.900 -0.888 0.000 1.022 129 G CA 0.044 44.459 45.100 -1.142 0.000 0.741 129 G HN 0.933 nan 8.290 nan 0.000 0.508 130 A N -0.126 122.400 122.820 -0.491 0.000 2.309 130 A HA 0.828 5.065 4.320 -0.138 0.000 0.298 130 A C -0.428 177.106 177.584 -0.082 0.000 1.165 130 A CA -0.973 50.903 52.037 -0.269 0.000 0.821 130 A CB 1.168 20.017 19.000 -0.252 0.000 1.102 130 A HN 0.057 nan 8.150 nan 0.000 0.500 131 P HA 0.003 nan 4.420 nan 0.000 0.217 131 P C 0.078 177.345 177.300 -0.056 0.000 1.151 131 P CA 1.285 64.440 63.100 0.092 0.000 0.828 131 P CB 0.358 32.084 31.700 0.042 0.000 0.788 132 D N -3.669 116.623 120.400 -0.180 0.000 2.692 132 D HA 0.234 4.791 4.640 -0.138 0.000 0.303 132 D C -0.743 175.406 176.300 -0.252 0.000 1.278 132 D CA -0.546 53.312 54.000 -0.237 0.000 0.852 132 D CB 0.756 41.527 40.800 -0.047 0.000 1.375 132 D HN -0.339 nan 8.370 nan 0.000 0.453 133 M N 1.175 120.665 119.600 -0.184 0.000 2.241 133 M HA 0.316 4.713 4.480 -0.138 0.000 0.335 133 M C 1.382 177.561 176.300 -0.202 0.000 1.122 133 M CA -0.125 55.080 55.300 -0.158 0.000 1.164 133 M CB 0.671 33.234 32.600 -0.061 0.000 1.459 133 M HN 0.617 nan 8.290 nan 0.000 0.461 134 A N 2.676 125.296 122.820 -0.334 0.000 1.958 134 A HA -0.138 4.100 4.320 -0.138 0.000 0.221 134 A C 0.475 177.581 177.584 -0.798 0.000 1.178 134 A CA 1.799 53.433 52.037 -0.671 0.000 0.642 134 A CB -0.446 17.942 19.000 -1.019 0.000 0.816 134 A HN 0.637 nan 8.150 nan 0.000 0.453 135 F N -1.923 118.035 119.950 0.013 0.000 2.686 135 F HA 0.385 4.830 4.527 -0.138 0.000 0.365 135 F C -2.209 173.616 175.800 0.042 0.000 1.196 135 F CA -2.383 55.633 58.000 0.028 0.000 1.198 135 F CB 1.194 40.215 39.000 0.036 0.000 1.454 135 F HN -0.041 nan 8.300 nan 0.000 0.539 136 P HA -0.173 nan 4.420 nan 0.000 0.218 136 P C 1.312 178.699 177.300 0.146 0.000 1.149 136 P CA 1.451 64.621 63.100 0.117 0.000 0.817 136 P CB 0.238 31.979 31.700 0.068 0.000 0.785 137 R N -0.815 119.776 120.500 0.152 0.000 2.092 137 R HA 0.028 4.285 4.340 -0.138 0.000 0.231 137 R C 2.295 178.697 176.300 0.170 0.000 1.119 137 R CA 1.176 57.364 56.100 0.146 0.000 0.970 137 R CB -2.047 28.323 30.300 0.117 0.000 0.864 137 R HN 0.198 nan 8.270 nan 0.000 0.440 138 M N 0.952 120.661 119.600 0.183 0.000 2.175 138 M HA -0.101 4.296 4.480 -0.138 0.000 0.264 138 M C 1.464 177.892 176.300 0.214 0.000 1.063 138 M CA 1.670 57.076 55.300 0.177 0.000 1.119 138 M CB -0.169 32.529 32.600 0.164 0.000 1.377 138 M HN 0.216 nan 8.290 nan 0.000 0.415 139 N N 1.068 119.901 118.700 0.222 0.000 2.069 139 N HA -0.217 4.440 4.740 -0.138 0.000 0.191 139 N C 1.327 177.000 175.510 0.271 0.000 1.031 139 N CA 1.982 55.172 53.050 0.233 0.000 0.852 139 N CB -0.552 38.047 38.487 0.186 0.000 1.018 139 N HN 0.449 nan 8.380 nan 0.000 0.423 140 N N -0.355 118.492 118.700 0.246 0.000 2.149 140 N HA -0.139 4.518 4.740 -0.138 0.000 0.188 140 N C 1.635 177.386 175.510 0.402 0.000 1.019 140 N CA 0.892 54.120 53.050 0.297 0.000 0.857 140 N CB -0.312 38.347 38.487 0.286 0.000 0.997 140 N HN 0.225 nan 8.380 nan 0.000 0.426 141 L N 0.442 121.868 121.223 0.339 0.000 2.056 141 L HA -0.068 4.189 4.340 -0.138 0.000 0.207 141 L C 2.351 179.420 176.870 0.330 0.000 1.078 141 L CA 2.009 57.051 54.840 0.337 0.000 0.749 141 L CB -1.187 41.005 42.059 0.223 0.000 0.901 141 L HN 0.386 nan 8.230 nan 0.000 0.433 142 S N -1.335 114.555 115.700 0.318 0.000 2.370 142 S HA -0.338 4.050 4.470 -0.138 0.000 0.226 142 S C 2.168 177.010 174.600 0.403 0.000 1.033 142 S CA 1.524 59.938 58.200 0.355 0.000 1.011 142 S CB -1.307 62.120 63.200 0.378 0.000 0.852 142 S HN 0.608 nan 8.310 nan 0.000 0.457 143 Y N 0.899 121.316 120.300 0.194 0.000 2.145 143 Y HA -0.064 4.401 4.550 -0.142 0.000 0.286 143 Y C 1.951 177.767 175.900 -0.139 0.000 1.145 143 Y CA 1.421 59.416 58.100 -0.174 0.000 1.148 143 Y CB -0.786 37.381 38.460 -0.488 0.000 0.981 143 Y HN 0.327 nan 8.280 nan 0.000 0.507 144 W N 0.152 121.462 121.300 0.018 0.000 2.402 144 W HA -0.131 4.518 4.660 -0.019 0.000 0.286 144 W C 2.184 178.662 176.519 -0.069 0.000 1.221 144 W CA 0.996 58.284 57.345 -0.095 0.000 1.257 144 W CB -0.302 29.179 29.460 0.034 0.000 1.120 144 W HN 0.066 nan 8.180 nan 0.000 0.551 145 L N -1.005 120.363 121.223 0.242 0.000 2.093 145 L HA -0.254 4.003 4.340 -0.138 0.000 0.208 145 L C 2.406 179.417 176.870 0.234 0.000 1.085 145 L CA 1.181 56.152 54.840 0.218 0.000 0.755 145 L CB -1.196 41.002 42.059 0.232 0.000 0.904 145 L HN 0.064 nan 8.230 nan 0.000 0.435 146 Y N 0.832 121.184 120.300 0.087 0.000 2.128 146 Y HA -0.241 4.228 4.550 -0.135 0.000 0.284 146 Y C 2.362 178.255 175.900 -0.012 0.000 1.154 146 Y CA 1.579 59.757 58.100 0.129 0.000 1.149 146 Y CB -0.745 37.783 38.460 0.114 0.000 0.976 146 Y HN -0.144 nan 8.280 nan 0.000 0.505 147 V N 0.820 120.416 119.914 -0.529 0.000 2.343 147 V HA -0.301 3.736 4.120 -0.138 0.000 0.247 147 V C 2.765 178.703 176.094 -0.260 0.000 1.051 147 V CA 1.856 63.800 62.300 -0.594 0.000 1.036 147 V CB -1.668 29.793 31.823 -0.604 0.000 0.654 147 V HN 0.582 nan 8.190 nan 0.000 0.451 148 A N 0.475 123.252 122.820 -0.072 0.000 1.898 148 A HA -0.053 4.184 4.320 -0.138 0.000 0.216 148 A C 2.439 180.002 177.584 -0.035 0.000 1.181 148 A CA 1.825 53.853 52.037 -0.014 0.000 0.620 148 A CB -1.233 17.800 19.000 0.055 0.000 0.819 148 A HN 0.513 nan 8.150 nan 0.000 0.442 149 G N -0.814 108.006 108.800 0.032 0.000 2.446 149 G HA2 -0.202 3.675 3.960 -0.138 0.000 0.217 149 G HA3 -0.202 3.675 3.960 -0.138 0.000 0.217 149 G C 1.578 176.178 174.900 -0.499 0.000 1.168 149 G CA 1.735 46.878 45.100 0.072 0.000 0.771 149 G HN 0.438 nan 8.290 nan 0.000 0.551 150 T N 1.224 115.320 114.554 -0.764 0.000 2.746 150 T HA -0.104 4.164 4.350 -0.138 0.000 0.267 150 T C 2.824 177.234 174.700 -0.484 0.000 1.039 150 T CA 1.536 63.041 62.100 -0.991 0.000 1.142 150 T CB -0.276 68.182 68.868 -0.683 0.000 0.866 150 T HN 0.262 nan 8.240 nan 0.000 0.444 151 S N 1.239 116.764 115.700 -0.292 0.000 2.368 151 S HA 0.062 4.450 4.470 -0.138 0.000 0.225 151 S C 2.026 176.582 174.600 -0.073 0.000 1.030 151 S CA 0.803 58.918 58.200 -0.141 0.000 0.999 151 S CB -0.419 62.724 63.200 -0.094 0.000 0.844 151 S HN 0.344 nan 8.310 nan 0.000 0.459 152 L N 0.955 122.140 121.223 -0.065 0.000 2.056 152 L HA -0.093 4.164 4.340 -0.138 0.000 0.207 152 L C 2.809 179.694 176.870 0.024 0.000 1.078 152 L CA 1.087 55.944 54.840 0.028 0.000 0.749 152 L CB -0.712 41.405 42.059 0.097 0.000 0.901 152 L HN 0.326 nan 8.230 nan 0.000 0.433 153 A N -0.231 122.546 122.820 -0.070 0.000 1.883 153 A HA -0.183 4.054 4.320 -0.138 0.000 0.217 153 A C 2.302 179.902 177.584 0.027 0.000 1.186 153 A CA 2.034 54.060 52.037 -0.019 0.000 0.624 153 A CB -0.890 18.049 19.000 -0.103 0.000 0.822 153 A HN 0.203 nan 8.150 nan 0.000 0.444 154 V N -0.193 119.724 119.914 0.005 0.000 2.358 154 V HA -0.229 3.808 4.120 -0.138 0.000 0.246 154 V C 3.069 179.304 176.094 0.236 0.000 1.047 154 V CA 1.870 64.247 62.300 0.128 0.000 1.035 154 V CB -1.305 30.589 31.823 0.119 0.000 0.658 154 V HN 0.634 nan 8.190 nan 0.000 0.452 155 A N 0.883 123.812 122.820 0.183 0.000 1.917 155 A HA -0.277 3.960 4.320 -0.138 0.000 0.219 155 A C 2.573 180.277 177.584 0.201 0.000 1.182 155 A CA 2.548 54.723 52.037 0.230 0.000 0.633 155 A CB -0.942 18.145 19.000 0.145 0.000 0.819 155 A HN 0.721 nan 8.150 nan 0.000 0.448 156 S N 0.037 115.805 115.700 0.112 0.000 2.419 156 S HA -0.137 4.251 4.470 -0.138 0.000 0.235 156 S C 1.773 176.354 174.600 -0.032 0.000 1.019 156 S CA 1.555 59.781 58.200 0.043 0.000 0.982 156 S CB -0.777 62.444 63.200 0.035 0.000 0.789 156 S HN 0.486 nan 8.310 nan 0.000 0.490 157 L N -1.050 120.118 121.223 -0.093 0.000 2.275 157 L HA 0.115 4.373 4.340 -0.138 0.000 0.215 157 L C 1.312 177.849 176.870 -0.555 0.000 1.119 157 L CA 0.988 55.609 54.840 -0.366 0.000 0.790 157 L CB -0.397 41.328 42.059 -0.557 0.000 0.919 157 L HN 0.326 nan 8.230 nan 0.000 0.443 158 F N -0.519 119.433 119.950 0.004 0.000 2.661 158 F HA 0.378 4.823 4.527 -0.138 0.000 0.306 158 F C 1.061 176.845 175.800 -0.026 0.000 1.094 158 F CA -0.544 57.455 58.000 -0.001 0.000 1.254 158 F CB -0.061 38.943 39.000 0.008 0.000 1.040 158 F HN -0.156 nan 8.300 nan 0.000 0.562 159 A N 0.609 123.450 122.820 0.036 0.000 2.303 159 A HA 0.629 4.867 4.320 -0.138 0.000 0.317 159 A C -2.460 174.979 177.584 -0.242 0.000 1.149 159 A CA -1.794 50.161 52.037 -0.137 0.000 0.822 159 A CB 0.045 18.904 19.000 -0.234 0.000 1.131 159 A HN -0.112 nan 8.150 nan 0.000 0.493 160 P HA 0.181 nan 4.420 nan 0.000 0.258 160 P C 0.452 177.589 177.300 -0.272 0.000 1.172 160 P CA 1.053 63.994 63.100 -0.266 0.000 0.762 160 P CB 0.664 32.218 31.700 -0.244 0.000 0.764 161 G N 2.279 110.996 108.800 -0.139 0.000 3.247 161 G HA2 0.604 4.481 3.960 -0.138 0.000 0.226 161 G HA3 0.604 4.481 3.960 -0.138 0.000 0.226 161 G C -0.179 174.671 174.900 -0.083 0.000 1.220 161 G CA -0.508 44.547 45.100 -0.076 0.000 0.875 161 G HN 0.555 nan 8.290 nan 0.000 0.606 162 G N -0.710 108.079 108.800 -0.018 0.000 2.554 162 G HA2 0.334 4.211 3.960 -0.138 0.000 0.238 162 G HA3 0.334 4.211 3.960 -0.138 0.000 0.238 162 G C 0.437 175.112 174.900 -0.375 0.000 1.259 162 G CA 0.594 45.639 45.100 -0.092 0.000 0.843 162 G HN 0.895 nan 8.290 nan 0.000 0.582 163 N N -0.383 118.186 118.700 -0.218 0.000 2.714 163 N HA -0.235 4.422 4.740 -0.138 0.000 0.250 163 N C 1.371 176.759 175.510 -0.202 0.000 1.117 163 N CA 1.734 54.657 53.050 -0.211 0.000 0.719 163 N CB -1.282 37.055 38.487 -0.249 0.000 1.081 163 N HN 1.967 nan 8.380 nan 0.000 0.557 164 G N -0.463 108.240 108.800 -0.162 0.000 2.225 164 G HA2 -0.342 3.536 3.960 -0.138 0.000 0.267 164 G HA3 -0.342 3.536 3.960 -0.138 0.000 0.267 164 G C 0.075 174.902 174.900 -0.122 0.000 1.024 164 G CA 1.260 46.294 45.100 -0.110 0.000 0.784 164 G HN 0.629 nan 8.290 nan 0.000 0.507 165 Q N -1.572 118.104 119.800 -0.207 0.000 2.962 165 Q HA 0.781 5.038 4.340 -0.138 0.000 0.282 165 Q C 0.466 176.420 176.000 -0.077 0.000 1.058 165 Q CA -1.143 54.579 55.803 -0.135 0.000 0.854 165 Q CB 1.156 29.795 28.738 -0.164 0.000 1.441 165 Q HN 0.278 nan 8.270 nan 0.000 0.497 166 L N 0.263 121.496 121.223 0.017 0.000 2.379 166 L HA 0.692 4.949 4.340 -0.138 0.000 0.269 166 L C 0.527 177.457 176.870 0.099 0.000 1.084 166 L CA -0.362 54.489 54.840 0.019 0.000 0.802 166 L CB 0.764 42.829 42.059 0.010 0.000 1.175 166 L HN 0.880 nan 8.230 nan 0.000 0.448 167 G N 1.255 110.061 108.800 0.010 0.000 2.758 167 G HA2 -0.170 3.708 3.960 -0.138 0.000 0.686 167 G HA3 -0.170 3.708 3.960 -0.138 0.000 0.686 167 G C -0.667 174.265 174.900 0.054 0.000 1.389 167 G CA -0.802 44.286 45.100 -0.020 0.000 0.845 167 G HN 0.553 nan 8.290 nan 0.000 0.572 168 S N 0.243 115.929 115.700 -0.023 0.000 2.422 168 S HA 0.604 4.991 4.470 -0.138 0.000 0.308 168 S C 0.810 175.369 174.600 -0.068 0.000 1.097 168 S CA 0.223 58.422 58.200 -0.001 0.000 1.099 168 S CB 1.722 64.914 63.200 -0.013 0.000 0.976 168 S HN 1.734 nan 8.310 nan 0.000 0.471 169 G N 2.347 111.109 108.800 -0.063 0.000 3.714 169 G HA2 0.446 4.323 3.960 -0.138 0.000 0.276 169 G HA3 0.446 4.323 3.960 -0.138 0.000 0.276 169 G C 0.510 175.404 174.900 -0.010 0.000 1.058 169 G CA -0.525 44.502 45.100 -0.121 0.000 1.700 169 G HN 0.850 nan 8.290 nan 0.000 0.605 170 I N -1.761 118.804 120.570 -0.008 0.000 4.442 170 I HA 0.527 4.615 4.170 -0.138 0.000 0.331 170 I C 0.735 176.840 176.117 -0.019 0.000 1.364 170 I CA -0.173 61.125 61.300 -0.004 0.000 1.207 170 I CB 0.394 38.383 38.000 -0.018 0.000 1.298 170 I HN 0.412 nan 8.210 nan 0.000 0.463 171 G N 2.268 111.075 108.800 0.011 0.000 2.722 171 G HA2 -0.261 3.616 3.960 -0.138 0.000 0.686 171 G HA3 -0.261 3.616 3.960 -0.138 0.000 0.686 171 G C -0.028 174.895 174.900 0.039 0.000 1.282 171 G CA -0.066 45.047 45.100 0.023 0.000 0.817 171 G HN 0.636 nan 8.290 nan 0.000 0.605 172 W N 1.130 122.412 121.300 -0.029 0.000 2.525 172 W HA 0.063 4.640 4.660 -0.140 0.000 0.259 172 W C 1.388 177.913 176.519 0.011 0.000 1.253 172 W CA 1.758 59.108 57.345 0.009 0.000 1.262 172 W CB -1.126 28.333 29.460 -0.001 0.000 1.122 172 W HN 1.123 nan 8.180 nan 0.000 0.607 173 V N -0.587 118.896 119.914 -0.718 0.000 3.647 173 V HA 0.199 4.237 4.120 -0.138 0.000 0.279 173 V C 1.352 177.332 176.094 -0.191 0.000 1.314 173 V CA 0.071 61.912 62.300 -0.766 0.000 1.125 173 V CB -1.089 30.104 31.823 -1.050 0.000 0.907 173 V HN 0.178 nan 8.190 nan 0.000 0.434 174 L N -1.345 119.789 121.223 -0.148 0.000 3.678 174 L HA -0.214 4.044 4.340 -0.138 0.000 0.425 174 L C -0.199 176.564 176.870 -0.178 0.000 1.240 174 L CA 0.032 54.804 54.840 -0.114 0.000 0.876 174 L CB -2.696 39.293 42.059 -0.118 0.000 1.766 174 L HN 0.329 nan 8.230 nan 0.000 0.917 175 Y N 1.419 121.563 120.300 -0.261 0.000 2.721 175 Y HA 0.189 4.656 4.550 -0.138 0.000 0.329 175 Y C -1.145 174.531 175.900 -0.374 0.000 1.211 175 Y CA -2.185 55.726 58.100 -0.315 0.000 1.512 175 Y CB -0.076 38.337 38.460 -0.078 0.000 1.249 175 Y HN 0.113 nan 8.280 nan 0.000 0.549 176 P HA 0.230 nan 4.420 nan 0.000 0.281 176 P C -2.313 174.939 177.300 -0.080 0.000 1.264 176 P CA -2.043 60.914 63.100 -0.238 0.000 0.824 176 P CB 1.216 32.729 31.700 -0.311 0.000 1.092 177 P HA -0.020 nan 4.420 nan 0.000 0.234 177 P C 1.542 178.845 177.300 0.004 0.000 1.167 177 P CA 0.253 63.362 63.100 0.015 0.000 0.763 177 P CB -0.145 31.581 31.700 0.043 0.000 0.835 178 L N 0.749 121.977 121.223 0.009 0.000 1.989 178 L HA -0.217 4.040 4.340 -0.138 0.000 0.211 178 L C 2.289 179.151 176.870 -0.012 0.000 1.071 178 L CA 2.527 57.376 54.840 0.015 0.000 0.749 178 L CB -1.379 40.702 42.059 0.037 0.000 0.890 178 L HN 0.031 nan 8.230 nan 0.000 0.431 179 S N -2.162 113.504 115.700 -0.056 0.000 2.399 179 S HA -0.186 4.201 4.470 -0.138 0.000 0.231 179 S C 1.877 176.441 174.600 -0.061 0.000 1.022 179 S CA 1.386 59.538 58.200 -0.080 0.000 0.983 179 S CB -1.466 61.637 63.200 -0.162 0.000 0.803 179 S HN 0.684 nan 8.310 nan 0.000 0.480 180 T N 0.216 114.742 114.554 -0.047 0.000 3.043 180 T HA 0.068 4.335 4.350 -0.138 0.000 0.263 180 T C 1.871 176.569 174.700 -0.004 0.000 1.094 180 T CA 0.949 63.043 62.100 -0.010 0.000 1.127 180 T CB -0.528 68.363 68.868 0.038 0.000 0.905 180 T HN 0.618 nan 8.240 nan 0.000 0.490 181 S N 0.068 115.767 115.700 -0.001 0.000 2.535 181 S HA 0.213 4.600 4.470 -0.138 0.000 0.214 181 S C 0.461 175.062 174.600 0.001 0.000 0.980 181 S CA -0.462 57.739 58.200 0.003 0.000 0.907 181 S CB -0.299 62.909 63.200 0.012 0.000 0.790 181 S HN 0.519 nan 8.310 nan 0.000 0.510 182 E N 3.468 123.668 120.200 -0.000 0.000 2.417 182 E HA 0.199 4.466 4.350 -0.138 0.000 0.261 182 E C 0.110 176.706 176.600 -0.007 0.000 1.000 182 E CA -0.023 56.380 56.400 0.005 0.000 0.919 182 E CB 0.439 30.146 29.700 0.012 0.000 0.955 182 E HN 0.496 nan 8.360 nan 0.000 0.455 183 S N 3.035 118.728 115.700 -0.013 0.000 2.608 183 S HA 0.680 5.067 4.470 -0.138 0.000 0.261 183 S C 0.844 175.426 174.600 -0.030 0.000 1.314 183 S CA -0.516 57.672 58.200 -0.019 0.000 0.992 183 S CB 0.958 64.143 63.200 -0.025 0.000 0.935 183 S HN 1.100 nan 8.310 nan 0.000 0.564 184 G N 0.540 109.332 108.800 -0.013 0.000 2.693 184 G HA2 -0.210 3.667 3.960 -0.138 0.000 0.226 184 G HA3 -0.210 3.667 3.960 -0.138 0.000 0.226 184 G C -0.182 174.731 174.900 0.021 0.000 1.354 184 G CA 0.290 45.373 45.100 -0.028 0.000 0.873 184 G HN 1.744 nan 8.290 nan 0.000 0.562 185 Y N -1.943 118.353 120.300 -0.006 0.000 2.500 185 Y HA 0.595 5.062 4.550 -0.138 0.000 0.246 185 Y C 2.387 178.281 175.900 -0.011 0.000 1.146 185 Y CA 0.824 58.914 58.100 -0.017 0.000 1.230 185 Y CB -0.347 38.114 38.460 0.001 0.000 1.214 185 Y HN 0.905 nan 8.280 nan 0.000 0.526 186 S N 1.073 116.622 115.700 -0.252 0.000 2.381 186 S HA -0.272 4.115 4.470 -0.138 0.000 0.230 186 S C 1.802 176.375 174.600 -0.045 0.000 1.052 186 S CA 2.712 60.832 58.200 -0.134 0.000 1.068 186 S CB -0.787 62.338 63.200 -0.125 0.000 0.918 186 S HN 0.661 nan 8.310 nan 0.000 0.448 187 T N 1.834 116.359 114.554 -0.048 0.000 2.867 187 T HA -0.067 4.201 4.350 -0.138 0.000 0.268 187 T C 1.413 176.049 174.700 -0.106 0.000 1.057 187 T CA 1.396 63.461 62.100 -0.059 0.000 1.136 187 T CB -0.489 68.346 68.868 -0.056 0.000 0.874 187 T HN 0.539 nan 8.240 nan 0.000 0.466 188 D N 1.308 121.639 120.400 -0.115 0.000 2.117 188 D HA 0.002 4.559 4.640 -0.138 0.000 0.198 188 D C 2.203 178.270 176.300 -0.389 0.000 0.982 188 D CA 0.743 54.558 54.000 -0.308 0.000 0.828 188 D CB -0.206 40.450 40.800 -0.241 0.000 0.967 188 D HN 0.336 nan 8.370 nan 0.000 0.464 189 L N 1.150 122.347 121.223 -0.045 0.000 2.042 189 L HA -0.190 4.067 4.340 -0.138 0.000 0.210 189 L C 2.736 179.652 176.870 0.075 0.000 1.076 189 L CA 1.186 56.100 54.840 0.123 0.000 0.749 189 L CB -0.521 41.648 42.059 0.184 0.000 0.893 189 L HN -0.019 nan 8.230 nan 0.000 0.432 190 A N 0.336 123.160 122.820 0.007 0.000 1.902 190 A HA -0.194 4.043 4.320 -0.138 0.000 0.217 190 A C 2.206 179.765 177.584 -0.041 0.000 1.181 190 A CA 1.654 53.697 52.037 0.009 0.000 0.623 190 A CB -0.682 18.314 19.000 -0.007 0.000 0.818 190 A HN 0.360 nan 8.150 nan 0.000 0.443 191 I N -1.581 118.910 120.570 -0.132 0.000 2.226 191 I HA -0.235 3.852 4.170 -0.138 0.000 0.245 191 I C 2.160 178.254 176.117 -0.039 0.000 1.100 191 I CA 1.157 62.341 61.300 -0.194 0.000 1.374 191 I CB -0.367 37.478 38.000 -0.258 0.000 1.057 191 I HN 0.264 nan 8.210 nan 0.000 0.413 192 F N 1.030 121.044 119.950 0.107 0.000 2.171 192 F HA -0.168 4.282 4.527 -0.129 0.000 0.300 192 F C 2.600 178.484 175.800 0.140 0.000 1.090 192 F CA 0.896 59.006 58.000 0.184 0.000 1.293 192 F CB -1.380 37.706 39.000 0.144 0.000 1.013 192 F HN 0.019 nan 8.300 nan 0.000 0.486 193 A N -0.020 122.966 122.820 0.276 0.000 1.877 193 A HA -0.133 4.104 4.320 -0.138 0.000 0.216 193 A C 2.440 180.189 177.584 0.276 0.000 1.186 193 A CA 2.029 54.222 52.037 0.261 0.000 0.620 193 A CB -1.215 17.910 19.000 0.209 0.000 0.822 193 A HN 0.171 nan 8.150 nan 0.000 0.443 194 V N -0.323 119.590 119.914 -0.001 0.000 2.427 194 V HA -0.237 3.801 4.120 -0.138 0.000 0.248 194 V C 2.434 178.411 176.094 -0.196 0.000 1.051 194 V CA 1.974 64.059 62.300 -0.357 0.000 1.048 194 V CB -1.100 30.292 31.823 -0.718 0.000 0.666 194 V HN 0.627 nan 8.190 nan 0.000 0.456 195 H N 0.034 119.099 119.070 -0.008 0.000 2.319 195 H HA -0.136 4.338 4.556 -0.138 0.000 0.297 195 H C 2.330 177.708 175.328 0.083 0.000 1.097 195 H CA 1.983 58.060 56.048 0.049 0.000 1.285 195 H CB -0.358 29.485 29.762 0.134 0.000 1.368 195 H HN 0.328 nan 8.280 nan 0.000 0.495 196 L N -0.285 121.101 121.223 0.273 0.000 2.046 196 L HA -0.173 4.085 4.340 -0.138 0.000 0.208 196 L C 2.853 179.885 176.870 0.270 0.000 1.077 196 L CA 1.260 56.246 54.840 0.243 0.000 0.747 196 L CB -0.507 41.694 42.059 0.237 0.000 0.896 196 L HN 0.196 nan 8.230 nan 0.000 0.432 197 S N 0.300 116.176 115.700 0.293 0.000 2.353 197 S HA -0.182 4.206 4.470 -0.138 0.000 0.222 197 S C 2.068 176.769 174.600 0.169 0.000 1.035 197 S CA 1.641 59.986 58.200 0.243 0.000 1.025 197 S CB -0.601 62.591 63.200 -0.013 0.000 0.902 197 S HN 0.515 nan 8.310 nan 0.000 0.440 198 G N 0.631 109.495 108.800 0.107 0.000 2.442 198 G HA2 -0.050 3.827 3.960 -0.138 0.000 0.219 198 G HA3 -0.050 3.827 3.960 -0.138 0.000 0.219 198 G C 1.683 176.658 174.900 0.125 0.000 1.141 198 G CA 1.076 46.233 45.100 0.095 0.000 0.763 198 G HN 0.745 nan 8.290 nan 0.000 0.554 199 A N 0.578 123.487 122.820 0.148 0.000 1.873 199 A HA 0.018 4.256 4.320 -0.138 0.000 0.215 199 A C 2.642 180.327 177.584 0.169 0.000 1.186 199 A CA 2.228 54.351 52.037 0.143 0.000 0.616 199 A CB -0.935 18.148 19.000 0.139 0.000 0.823 199 A HN 0.464 nan 8.150 nan 0.000 0.442 200 S N -0.108 115.721 115.700 0.215 0.000 2.365 200 S HA -0.180 4.207 4.470 -0.138 0.000 0.225 200 S C 2.224 176.970 174.600 0.243 0.000 1.039 200 S CA 2.264 60.624 58.200 0.268 0.000 1.033 200 S CB -0.490 62.921 63.200 0.351 0.000 0.887 200 S HN 0.559 nan 8.310 nan 0.000 0.447 201 S N 0.976 116.788 115.700 0.187 0.000 2.382 201 S HA 0.043 4.431 4.470 -0.138 0.000 0.228 201 S C 1.772 176.454 174.600 0.136 0.000 1.027 201 S CA 1.405 59.685 58.200 0.133 0.000 0.991 201 S CB -0.417 62.804 63.200 0.035 0.000 0.823 201 S HN 0.537 nan 8.310 nan 0.000 0.469 202 I N 1.281 121.924 120.570 0.122 0.000 2.286 202 I HA -0.129 3.959 4.170 -0.138 0.000 0.245 202 I C 2.020 178.206 176.117 0.114 0.000 1.104 202 I CA 0.875 62.233 61.300 0.098 0.000 1.397 202 I CB -0.272 37.779 38.000 0.084 0.000 1.072 202 I HN 0.231 nan 8.210 nan 0.000 0.417 203 L N 0.200 121.506 121.223 0.139 0.000 2.012 203 L HA -0.168 4.090 4.340 -0.138 0.000 0.210 203 L C 2.724 179.702 176.870 0.179 0.000 1.073 203 L CA 1.782 56.709 54.840 0.145 0.000 0.748 203 L CB -1.558 40.597 42.059 0.161 0.000 0.891 203 L HN 0.338 nan 8.230 nan 0.000 0.431 204 G N -0.040 108.897 108.800 0.228 0.000 2.529 204 G HA2 -0.339 3.538 3.960 -0.138 0.000 0.219 204 G HA3 -0.339 3.538 3.960 -0.138 0.000 0.219 204 G C 1.757 176.813 174.900 0.259 0.000 1.177 204 G CA 1.145 46.392 45.100 0.246 0.000 0.773 204 G HN 0.498 nan 8.290 nan 0.000 0.573 205 A N 0.527 123.540 122.820 0.321 0.000 1.902 205 A HA 0.026 4.263 4.320 -0.138 0.000 0.217 205 A C 2.444 180.053 177.584 0.042 0.000 1.181 205 A CA 1.461 53.628 52.037 0.217 0.000 0.623 205 A CB -0.352 18.687 19.000 0.065 0.000 0.818 205 A HN 0.415 nan 8.150 nan 0.000 0.443 206 I N -0.279 120.327 120.570 0.060 0.000 2.142 206 I HA -0.274 3.813 4.170 -0.138 0.000 0.240 206 I C 2.407 178.617 176.117 0.155 0.000 1.078 206 I CA 1.309 62.646 61.300 0.063 0.000 1.343 206 I CB -0.508 37.536 38.000 0.074 0.000 1.046 206 I HN 0.303 nan 8.210 nan 0.000 0.405 207 N N 0.631 119.454 118.700 0.204 0.000 2.060 207 N HA -0.201 4.456 4.740 -0.138 0.000 0.195 207 N C 1.834 177.383 175.510 0.065 0.000 1.028 207 N CA 1.618 54.774 53.050 0.178 0.000 0.861 207 N CB -0.181 38.401 38.487 0.158 0.000 1.029 207 N HN 0.206 nan 8.380 nan 0.000 0.428 208 M N 0.193 119.816 119.600 0.039 0.000 2.117 208 M HA -0.066 4.332 4.480 -0.138 0.000 0.262 208 M C 2.286 178.659 176.300 0.121 0.000 1.065 208 M CA 0.951 56.269 55.300 0.029 0.000 1.114 208 M CB -0.980 31.616 32.600 -0.008 0.000 1.361 208 M HN 0.118 nan 8.290 nan 0.000 0.408 209 I N -0.184 120.419 120.570 0.056 0.000 2.252 209 I HA -0.241 3.846 4.170 -0.138 0.000 0.245 209 I C 2.313 178.556 176.117 0.211 0.000 1.102 209 I CA 1.228 62.594 61.300 0.111 0.000 1.385 209 I CB -0.438 37.340 38.000 -0.371 0.000 1.064 209 I HN 0.294 nan 8.210 nan 0.000 0.414 210 T N -0.123 114.500 114.554 0.116 0.000 2.674 210 T HA -0.169 4.098 4.350 -0.138 0.000 0.265 210 T C 1.902 176.607 174.700 0.008 0.000 1.039 210 T CA 2.069 64.219 62.100 0.084 0.000 1.150 210 T CB -0.448 68.472 68.868 0.086 0.000 0.864 210 T HN 0.342 nan 8.240 nan 0.000 0.427 211 T N 1.868 116.402 114.554 -0.033 0.000 2.652 211 T HA -0.101 4.166 4.350 -0.138 0.000 0.267 211 T C 1.574 176.250 174.700 -0.039 0.000 1.039 211 T CA 1.288 63.340 62.100 -0.079 0.000 1.153 211 T CB -0.617 68.195 68.868 -0.094 0.000 0.863 211 T HN 0.349 nan 8.240 nan 0.000 0.428 212 F N 1.162 121.038 119.950 -0.123 0.000 2.171 212 F HA 0.016 4.459 4.527 -0.139 0.000 0.300 212 F C 1.881 177.515 175.800 -0.276 0.000 1.090 212 F CA 1.078 58.931 58.000 -0.244 0.000 1.293 212 F CB -0.253 38.554 39.000 -0.322 0.000 1.013 212 F HN 0.068 nan 8.300 nan 0.000 0.486 213 L N -0.448 120.836 121.223 0.102 0.000 2.127 213 L HA -0.108 4.149 4.340 -0.138 0.000 0.203 213 L C 1.736 178.586 176.870 -0.033 0.000 1.080 213 L CA 0.874 55.754 54.840 0.067 0.000 0.768 213 L CB -0.502 41.690 42.059 0.223 0.000 0.924 213 L HN 0.080 nan 8.230 nan 0.000 0.444 214 N N -0.777 117.898 118.700 -0.041 0.000 2.388 214 N HA 0.094 4.752 4.740 -0.138 0.000 0.176 214 N C 1.245 176.687 175.510 -0.114 0.000 1.062 214 N CA 0.758 53.769 53.050 -0.064 0.000 0.895 214 N CB 0.443 38.899 38.487 -0.051 0.000 1.018 214 N HN 0.294 nan 8.380 nan 0.000 0.456 215 M N 0.084 119.591 119.600 -0.155 0.000 2.496 215 M HA 0.230 4.628 4.480 -0.138 0.000 0.330 215 M C -0.205 175.962 176.300 -0.223 0.000 1.133 215 M CA -0.238 54.956 55.300 -0.177 0.000 0.964 215 M CB 0.952 33.444 32.600 -0.180 0.000 1.401 215 M HN -0.200 nan 8.290 nan 0.000 0.520 216 R N 1.544 121.888 120.500 -0.260 0.000 2.623 216 R HA 0.355 4.613 4.340 -0.138 0.000 0.271 216 R C 0.397 176.554 176.300 -0.238 0.000 1.043 216 R CA -0.171 55.750 56.100 -0.298 0.000 1.083 216 R CB 0.557 30.649 30.300 -0.346 0.000 0.974 216 R HN 0.271 nan 8.270 nan 0.000 0.436 217 A N 5.328 127.990 122.820 -0.264 0.000 2.483 217 A HA 0.191 4.429 4.320 -0.138 0.000 0.238 217 A C -1.980 175.511 177.584 -0.156 0.000 1.070 217 A CA -1.105 50.800 52.037 -0.221 0.000 0.770 217 A CB -0.248 18.583 19.000 -0.281 0.000 1.008 217 A HN 0.444 nan 8.150 nan 0.000 0.497 218 P HA 0.239 nan 4.420 nan 0.000 0.262 218 P C 1.091 178.346 177.300 -0.075 0.000 1.182 218 P CA 1.805 64.856 63.100 -0.082 0.000 0.761 218 P CB 0.560 32.225 31.700 -0.058 0.000 0.795 219 G N 2.627 111.387 108.800 -0.066 0.000 2.284 219 G HA2 -0.327 3.550 3.960 -0.138 0.000 0.247 219 G HA3 -0.327 3.550 3.960 -0.138 0.000 0.247 219 G C 0.343 175.204 174.900 -0.065 0.000 1.012 219 G CA 0.206 45.273 45.100 -0.055 0.000 0.618 219 G HN 0.576 nan 8.290 nan 0.000 0.521 220 M N 3.206 122.749 119.600 -0.096 0.000 2.869 220 M HA 0.555 4.953 4.480 -0.138 0.000 0.299 220 M C 0.775 177.005 176.300 -0.117 0.000 1.508 220 M CA 0.326 55.556 55.300 -0.117 0.000 1.551 220 M CB -0.397 32.097 32.600 -0.176 0.000 1.384 220 M HN 0.203 nan 8.290 nan 0.000 0.491 221 T N 2.577 117.095 114.554 -0.059 0.000 2.849 221 T HA 0.195 4.463 4.350 -0.138 0.000 0.284 221 T C 1.237 175.955 174.700 0.031 0.000 1.004 221 T CA -0.521 61.563 62.100 -0.026 0.000 1.021 221 T CB 0.829 69.693 68.868 -0.005 0.000 1.013 221 T HN 0.799 nan 8.240 nan 0.000 0.527 222 M N 1.696 121.353 119.600 0.095 0.000 2.144 222 M HA -0.100 4.298 4.480 -0.138 0.000 0.260 222 M C 1.719 178.398 176.300 0.632 0.000 1.067 222 M CA 1.910 57.381 55.300 0.285 0.000 1.095 222 M CB -0.303 32.541 32.600 0.407 0.000 1.365 222 M HN 0.690 nan 8.290 nan 0.000 0.406 223 H N -1.891 117.369 119.070 0.317 0.000 2.547 223 H HA 0.048 4.521 4.556 -0.138 0.000 0.266 223 H C 1.009 176.448 175.328 0.184 0.000 0.988 223 H CA 0.394 56.653 56.048 0.351 0.000 1.147 223 H CB 0.307 30.188 29.762 0.198 0.000 1.365 223 H HN 0.365 nan 8.280 nan 0.000 0.589 224 K N 0.662 121.205 120.400 0.238 0.000 2.374 224 K HA 0.146 4.383 4.320 -0.138 0.000 0.202 224 K C -0.111 176.552 176.600 0.104 0.000 1.040 224 K CA -0.094 56.229 56.287 0.060 0.000 1.085 224 K CB 1.512 34.016 32.500 0.008 0.000 0.873 224 K HN -0.081 nan 8.250 nan 0.000 0.539 225 V N 4.141 124.190 119.914 0.226 0.000 2.521 225 V HA 0.075 4.113 4.120 -0.138 0.000 0.286 225 V C -2.197 174.159 176.094 0.438 0.000 1.034 225 V CA -1.656 60.731 62.300 0.145 0.000 1.045 225 V CB 0.454 32.134 31.823 -0.238 0.000 0.974 225 V HN 0.052 nan 8.190 nan 0.000 0.480 226 P HA 0.111 nan 4.420 nan 0.000 0.267 226 P C 1.071 178.778 177.300 0.678 0.000 1.200 226 P CA -0.053 63.317 63.100 0.450 0.000 0.772 226 P CB 0.571 32.447 31.700 0.293 0.000 0.855 227 L N 1.257 122.903 121.223 0.705 0.000 2.081 227 L HA -0.225 4.032 4.340 -0.138 0.000 0.212 227 L C 2.180 179.444 176.870 0.656 0.000 1.080 227 L CA 1.579 56.801 54.840 0.637 0.000 0.754 227 L CB -0.641 41.706 42.059 0.480 0.000 0.893 227 L HN 0.373 nan 8.230 nan 0.000 0.433 228 F N 0.776 121.067 119.950 0.569 0.000 2.126 228 F HA -0.252 4.191 4.527 -0.139 0.000 0.299 228 F C 2.418 178.488 175.800 0.450 0.000 1.096 228 F CA 1.334 59.542 58.000 0.347 0.000 1.255 228 F CB -0.316 38.724 39.000 0.067 0.000 0.997 228 F HN 0.005 nan 8.300 nan 0.000 0.479 229 A N -0.667 122.438 122.820 0.476 0.000 1.933 229 A HA -0.212 4.025 4.320 -0.138 0.000 0.218 229 A C 2.172 179.952 177.584 0.327 0.000 1.175 229 A CA 1.526 53.775 52.037 0.354 0.000 0.628 229 A CB -1.723 17.531 19.000 0.425 0.000 0.814 229 A HN 0.664 nan 8.150 nan 0.000 0.444 230 W N 0.924 122.442 121.300 0.363 0.000 2.358 230 W HA -0.229 4.349 4.660 -0.137 0.000 0.303 230 W C 3.059 179.676 176.519 0.163 0.000 1.208 230 W CA 2.106 59.607 57.345 0.260 0.000 1.274 230 W CB -0.112 29.480 29.460 0.219 0.000 1.138 230 W HN 0.508 nan 8.180 nan 0.000 0.515 231 S N -0.087 115.830 115.700 0.361 0.000 2.368 231 S HA -0.199 4.188 4.470 -0.138 0.000 0.225 231 S C 1.735 176.410 174.600 0.126 0.000 1.030 231 S CA 1.377 59.715 58.200 0.230 0.000 0.999 231 S CB -0.712 62.617 63.200 0.215 0.000 0.844 231 S HN 0.088 nan 8.310 nan 0.000 0.459 232 I N 0.794 121.349 120.570 -0.025 0.000 2.286 232 I HA -0.022 4.065 4.170 -0.138 0.000 0.248 232 I C 2.235 178.449 176.117 0.163 0.000 1.115 232 I CA 0.968 62.282 61.300 0.024 0.000 1.392 232 I CB -1.434 36.441 38.000 -0.208 0.000 1.065 232 I HN 0.306 nan 8.210 nan 0.000 0.418 233 F N 1.744 121.631 119.950 -0.106 0.000 2.084 233 F HA -0.165 4.279 4.527 -0.139 0.000 0.296 233 F C 2.491 178.337 175.800 0.077 0.000 1.111 233 F CA 1.456 59.303 58.000 -0.256 0.000 1.224 233 F CB -0.574 37.842 39.000 -0.974 0.000 0.991 233 F HN -0.181 nan 8.300 nan 0.000 0.471 234 V N -0.110 119.920 119.914 0.193 0.000 2.287 234 V HA -0.359 3.679 4.120 -0.138 0.000 0.248 234 V C 2.346 178.527 176.094 0.145 0.000 1.053 234 V CA 2.453 64.868 62.300 0.191 0.000 1.027 234 V CB -1.373 30.595 31.823 0.241 0.000 0.646 234 V HN 0.427 nan 8.190 nan 0.000 0.447 235 T N 0.392 115.020 114.554 0.124 0.000 2.720 235 T HA -0.204 4.064 4.350 -0.138 0.000 0.268 235 T C 2.074 176.754 174.700 -0.034 0.000 1.037 235 T CA 1.716 63.845 62.100 0.047 0.000 1.144 235 T CB -0.492 68.416 68.868 0.066 0.000 0.864 235 T HN 0.600 nan 8.240 nan 0.000 0.444 236 A N 0.306 123.153 122.820 0.046 0.000 1.940 236 A HA -0.124 4.114 4.320 -0.138 0.000 0.219 236 A C 2.080 179.567 177.584 -0.162 0.000 1.176 236 A CA 1.445 53.461 52.037 -0.035 0.000 0.631 236 A CB -1.130 17.851 19.000 -0.032 0.000 0.814 236 A HN 0.708 nan 8.150 nan 0.000 0.446 237 W N 0.056 121.277 121.300 -0.131 0.000 2.388 237 W HA -0.036 4.543 4.660 -0.135 0.000 0.294 237 W C 2.071 178.599 176.519 0.014 0.000 1.212 237 W CA 0.815 58.094 57.345 -0.110 0.000 1.271 237 W CB -0.245 29.097 29.460 -0.197 0.000 1.126 237 W HN 0.212 nan 8.180 nan 0.000 0.535 238 L N -0.287 121.110 121.223 0.290 0.000 2.046 238 L HA -0.235 4.022 4.340 -0.138 0.000 0.208 238 L C 2.131 179.165 176.870 0.274 0.000 1.077 238 L CA 1.236 56.289 54.840 0.356 0.000 0.747 238 L CB -1.033 41.151 42.059 0.207 0.000 0.896 238 L HN 0.044 nan 8.230 nan 0.000 0.432 239 I N -0.039 120.585 120.570 0.089 0.000 2.226 239 I HA -0.318 3.769 4.170 -0.138 0.000 0.245 239 I C 2.534 178.723 176.117 0.120 0.000 1.100 239 I CA 1.382 62.708 61.300 0.043 0.000 1.374 239 I CB -0.232 37.690 38.000 -0.129 0.000 1.057 239 I HN 0.252 nan 8.210 nan 0.000 0.413 240 L N -0.157 121.130 121.223 0.106 0.000 2.131 240 L HA -0.223 4.034 4.340 -0.138 0.000 0.210 240 L C 2.488 179.458 176.870 0.166 0.000 1.092 240 L CA 0.990 55.897 54.840 0.111 0.000 0.759 240 L CB -0.350 41.754 42.059 0.075 0.000 0.903 240 L HN 0.321 nan 8.230 nan 0.000 0.435 241 L N -0.541 120.814 121.223 0.219 0.000 2.168 241 L HA 0.074 4.332 4.340 -0.138 0.000 0.203 241 L C 2.510 179.616 176.870 0.392 0.000 1.078 241 L CA 1.794 56.761 54.840 0.212 0.000 0.780 241 L CB -0.608 41.409 42.059 -0.070 0.000 0.939 241 L HN 0.059 nan 8.230 nan 0.000 0.451 242 A N -0.655 122.469 122.820 0.507 0.000 1.872 242 A HA -0.060 4.178 4.320 -0.138 0.000 0.214 242 A C 2.078 179.919 177.584 0.429 0.000 1.187 242 A CA 1.360 53.704 52.037 0.511 0.000 0.614 242 A CB -0.725 18.485 19.000 0.350 0.000 0.826 242 A HN 0.361 nan 8.150 nan 0.000 0.442 243 L N -0.299 121.108 121.223 0.306 0.000 2.093 243 L HA -0.068 4.190 4.340 -0.138 0.000 0.208 243 L C -0.490 176.430 176.870 0.084 0.000 1.085 243 L CA 1.991 56.931 54.840 0.167 0.000 0.755 243 L CB -2.264 39.873 42.059 0.131 0.000 0.904 243 L HN 0.215 nan 8.230 nan 0.000 0.435 244 P HA -0.082 nan 4.420 nan 0.000 0.217 244 P C 2.144 179.480 177.300 0.060 0.000 1.150 244 P CA 0.792 63.940 63.100 0.080 0.000 0.832 244 P CB 0.164 31.914 31.700 0.084 0.000 0.787 245 V N -0.251 119.727 119.914 0.108 0.000 2.295 245 V HA -0.224 3.813 4.120 -0.138 0.000 0.246 245 V C 2.362 178.452 176.094 -0.007 0.000 1.049 245 V CA 1.613 63.958 62.300 0.075 0.000 1.024 245 V CB -1.270 30.686 31.823 0.222 0.000 0.648 245 V HN 0.067 nan 8.190 nan 0.000 0.447 246 L N 0.975 122.166 121.223 -0.054 0.000 2.079 246 L HA -0.116 4.141 4.340 -0.138 0.000 0.210 246 L C 2.448 179.186 176.870 -0.221 0.000 1.081 246 L CA 2.321 56.986 54.840 -0.292 0.000 0.752 246 L CB -0.950 40.624 42.059 -0.807 0.000 0.896 246 L HN 0.228 nan 8.230 nan 0.000 0.433 247 A N -0.519 122.237 122.820 -0.107 0.000 1.908 247 A HA -0.107 4.130 4.320 -0.138 0.000 0.218 247 A C 2.344 179.965 177.584 0.062 0.000 1.181 247 A CA 1.688 53.735 52.037 0.016 0.000 0.627 247 A CB -1.603 17.470 19.000 0.122 0.000 0.818 247 A HN 0.539 nan 8.150 nan 0.000 0.445 248 G N -0.477 108.328 108.800 0.008 0.000 2.453 248 G HA2 -0.032 3.845 3.960 -0.138 0.000 0.215 248 G HA3 -0.032 3.845 3.960 -0.138 0.000 0.215 248 G C 1.837 176.729 174.900 -0.013 0.000 1.201 248 G CA 1.783 46.874 45.100 -0.015 0.000 0.784 248 G HN 0.880 nan 8.290 nan 0.000 0.545 249 A N 1.349 124.144 122.820 -0.042 0.000 1.884 249 A HA -0.174 4.063 4.320 -0.138 0.000 0.219 249 A C 2.479 180.156 177.584 0.156 0.000 1.197 249 A CA 2.233 54.276 52.037 0.010 0.000 0.637 249 A CB -0.605 18.253 19.000 -0.237 0.000 0.827 249 A HN 0.886 nan 8.150 nan 0.000 0.450 250 I N -3.781 116.803 120.570 0.024 0.000 2.617 250 I HA -0.053 4.034 4.170 -0.138 0.000 0.256 250 I C 1.978 178.145 176.117 0.083 0.000 1.167 250 I CA 1.781 63.084 61.300 0.004 0.000 1.469 250 I CB -0.809 37.053 38.000 -0.230 0.000 1.098 250 I HN 0.103 nan 8.210 nan 0.000 0.436 251 T N 1.612 116.257 114.554 0.152 0.000 2.821 251 T HA -0.005 4.262 4.350 -0.138 0.000 0.267 251 T C 1.904 176.728 174.700 0.207 0.000 1.046 251 T CA 1.786 64.031 62.100 0.242 0.000 1.139 251 T CB -0.234 68.771 68.868 0.228 0.000 0.871 251 T HN 0.326 nan 8.240 nan 0.000 0.454 252 M N 0.589 120.276 119.600 0.146 0.000 2.213 252 M HA -0.001 4.397 4.480 -0.138 0.000 0.263 252 M C 2.059 178.569 176.300 0.349 0.000 1.062 252 M CA 1.423 56.804 55.300 0.136 0.000 1.105 252 M CB -0.593 31.909 32.600 -0.163 0.000 1.385 252 M HN 0.196 nan 8.290 nan 0.000 0.417 253 L N -0.545 120.902 121.223 0.374 0.000 2.056 253 L HA -0.190 4.067 4.340 -0.138 0.000 0.207 253 L C 2.457 179.414 176.870 0.146 0.000 1.078 253 L CA 0.724 55.718 54.840 0.257 0.000 0.749 253 L CB -0.642 41.469 42.059 0.086 0.000 0.901 253 L HN 0.283 nan 8.230 nan 0.000 0.433 254 L N -0.063 121.242 121.223 0.137 0.000 2.083 254 L HA -0.177 4.081 4.340 -0.138 0.000 0.209 254 L C 2.707 179.668 176.870 0.151 0.000 1.083 254 L CA 2.236 57.133 54.840 0.096 0.000 0.752 254 L CB -0.497 41.650 42.059 0.148 0.000 0.899 254 L HN 0.423 nan 8.230 nan 0.000 0.433 255 T N -5.308 109.414 114.554 0.281 0.000 2.942 255 T HA -0.087 4.181 4.350 -0.138 0.000 0.265 255 T C 1.608 176.414 174.700 0.176 0.000 1.062 255 T CA 0.934 63.250 62.100 0.361 0.000 1.139 255 T CB -0.463 68.663 68.868 0.430 0.000 0.883 255 T HN 0.206 nan 8.240 nan 0.000 0.468 256 D N 1.366 121.857 120.400 0.153 0.000 2.144 256 D HA 0.019 4.576 4.640 -0.138 0.000 0.199 256 D C 2.457 178.767 176.300 0.017 0.000 0.984 256 D CA 0.867 54.909 54.000 0.070 0.000 0.834 256 D CB -0.155 40.719 40.800 0.123 0.000 0.955 256 D HN 0.427 nan 8.370 nan 0.000 0.465 257 R N -0.213 120.284 120.500 -0.004 0.000 2.075 257 R HA 0.106 4.363 4.340 -0.138 0.000 0.226 257 R C 1.267 177.478 176.300 -0.148 0.000 1.114 257 R CA 0.871 56.934 56.100 -0.062 0.000 0.972 257 R CB 0.125 30.382 30.300 -0.071 0.000 0.869 257 R HN 0.183 nan 8.270 nan 0.000 0.437 258 N N -1.219 117.310 118.700 -0.286 0.000 2.297 258 N HA 0.059 4.716 4.740 -0.138 0.000 0.208 258 N C -0.075 175.038 175.510 -0.661 0.000 1.176 258 N CA 0.468 53.167 53.050 -0.585 0.000 0.882 258 N CB 0.809 38.709 38.487 -0.979 0.000 1.134 258 N HN 0.063 nan 8.380 nan 0.000 0.489 259 F N 0.192 120.155 119.950 0.022 0.000 2.814 259 F HA 0.408 4.851 4.527 -0.140 0.000 0.326 259 F C 1.408 177.196 175.800 -0.021 0.000 1.159 259 F CA -0.595 57.411 58.000 0.011 0.000 1.234 259 F CB 0.466 39.484 39.000 0.030 0.000 1.016 259 F HN -0.010 nan 8.300 nan 0.000 0.510 260 G N 0.801 109.642 108.800 0.067 0.000 2.168 260 G HA2 -0.331 3.546 3.960 -0.138 0.000 0.263 260 G HA3 -0.331 3.546 3.960 -0.138 0.000 0.263 260 G C 0.518 175.382 174.900 -0.060 0.000 0.977 260 G CA 0.582 45.685 45.100 0.006 0.000 0.659 260 G HN 0.534 nan 8.290 nan 0.000 0.533 261 T N -1.751 112.750 114.554 -0.088 0.000 2.828 261 T HA 0.549 4.816 4.350 -0.138 0.000 0.290 261 T C 0.874 175.404 174.700 -0.283 0.000 1.019 261 T CA 0.884 62.802 62.100 -0.303 0.000 1.031 261 T CB 1.675 70.239 68.868 -0.506 0.000 1.001 261 T HN 1.242 nan 8.240 nan 0.000 0.531 262 T N -1.334 112.972 114.554 -0.414 0.000 3.697 262 T HA 0.313 4.581 4.350 -0.138 0.000 0.260 262 T C 0.512 175.050 174.700 -0.270 0.000 0.998 262 T CA -0.692 61.264 62.100 -0.240 0.000 1.128 262 T CB -0.847 67.937 68.868 -0.140 0.000 1.082 262 T HN 0.405 nan 8.240 nan 0.000 0.541 263 F N 0.980 120.733 119.950 -0.327 0.000 2.161 263 F HA 0.136 4.580 4.527 -0.138 0.000 0.300 263 F C 1.154 176.671 175.800 -0.471 0.000 1.089 263 F CA 1.051 58.710 58.000 -0.568 0.000 1.282 263 F CB -0.436 37.884 39.000 -1.134 0.000 1.010 263 F HN 0.405 nan 8.300 nan 0.000 0.485 264 F N -1.000 119.073 119.950 0.204 0.000 2.698 264 F HA 0.286 4.729 4.527 -0.139 0.000 0.304 264 F C 0.020 175.857 175.800 0.062 0.000 1.108 264 F CA -0.710 57.363 58.000 0.122 0.000 1.263 264 F CB -0.456 38.598 39.000 0.090 0.000 1.013 264 F HN -0.218 nan 8.300 nan 0.000 0.532 265 Q N 1.108 120.991 119.800 0.139 0.000 2.368 265 Q HA 0.320 4.578 4.340 -0.138 0.000 0.263 265 Q C -2.194 173.840 176.000 0.057 0.000 1.009 265 Q CA -2.076 53.777 55.803 0.083 0.000 0.818 265 Q CB 1.728 30.489 28.738 0.039 0.000 1.239 265 Q HN 0.035 nan 8.270 nan 0.000 0.464 266 P HA -0.207 nan 4.420 nan 0.000 0.218 266 P C 1.434 178.752 177.300 0.030 0.000 1.148 266 P CA 1.589 64.720 63.100 0.051 0.000 0.822 266 P CB 0.297 32.029 31.700 0.054 0.000 0.784 267 S N -1.193 114.520 115.700 0.023 0.000 2.419 267 S HA -0.064 4.324 4.470 -0.138 0.000 0.233 267 S C 1.937 176.536 174.600 -0.001 0.000 1.016 267 S CA 1.368 59.575 58.200 0.011 0.000 0.974 267 S CB -1.561 61.644 63.200 0.008 0.000 0.786 267 S HN 0.233 nan 8.310 nan 0.000 0.492 268 G N -0.635 108.159 108.800 -0.010 0.000 3.502 268 G HA2 0.486 4.363 3.960 -0.138 0.000 0.267 268 G HA3 0.486 4.363 3.960 -0.138 0.000 0.267 268 G C 0.896 175.780 174.900 -0.027 0.000 1.090 268 G CA -0.064 45.017 45.100 -0.031 0.000 0.795 268 G HN 1.337 nan 8.290 nan 0.000 0.535 269 G N -0.931 107.869 108.800 -0.001 0.000 2.143 269 G HA2 -0.030 3.847 3.960 -0.138 0.000 0.249 269 G HA3 -0.030 3.847 3.960 -0.138 0.000 0.249 269 G C 0.779 175.698 174.900 0.031 0.000 0.981 269 G CA 0.237 45.345 45.100 0.013 0.000 0.665 269 G HN 1.026 nan 8.290 nan 0.000 0.528 270 G N -0.868 107.954 108.800 0.036 0.000 2.580 270 G HA2 0.502 4.379 3.960 -0.138 0.000 0.278 270 G HA3 0.502 4.379 3.960 -0.138 0.000 0.278 270 G C -0.772 174.209 174.900 0.135 0.000 1.212 270 G CA 0.449 45.599 45.100 0.083 0.000 0.939 270 G HN 0.390 nan 8.290 nan 0.000 0.513 271 D N -0.503 120.027 120.400 0.216 0.000 2.575 271 D HA 0.382 4.940 4.640 -0.138 0.000 0.250 271 D C -1.856 174.620 176.300 0.294 0.000 1.279 271 D CA -1.905 52.223 54.000 0.214 0.000 0.925 271 D CB 2.245 43.160 40.800 0.191 0.000 1.261 271 D HN -0.046 nan 8.370 nan 0.000 0.567 272 P HA -0.118 nan 4.420 nan 0.000 0.218 272 P C 1.443 178.753 177.300 0.016 0.000 1.148 272 P CA 0.500 63.665 63.100 0.108 0.000 0.822 272 P CB 0.452 32.181 31.700 0.048 0.000 0.784 273 V N -0.629 119.320 119.914 0.058 0.000 2.759 273 V HA -0.185 3.853 4.120 -0.138 0.000 0.256 273 V C 2.287 178.436 176.094 0.092 0.000 1.080 273 V CA 1.141 63.452 62.300 0.017 0.000 1.101 273 V CB -1.120 30.739 31.823 0.061 0.000 0.698 273 V HN 0.081 nan 8.190 nan 0.000 0.477 274 L N -0.056 121.296 121.223 0.215 0.000 2.046 274 L HA -0.205 4.052 4.340 -0.138 0.000 0.208 274 L C 2.298 179.260 176.870 0.152 0.000 1.077 274 L CA 2.210 57.223 54.840 0.288 0.000 0.747 274 L CB -0.965 41.325 42.059 0.384 0.000 0.896 274 L HN 0.467 nan 8.230 nan 0.000 0.432 275 Y N 0.285 120.454 120.300 -0.217 0.000 2.151 275 Y HA -0.336 4.131 4.550 -0.139 0.000 0.284 275 Y C 2.557 178.224 175.900 -0.389 0.000 1.166 275 Y CA 2.333 60.047 58.100 -0.644 0.000 1.163 275 Y CB -0.316 37.341 38.460 -1.338 0.000 0.974 275 Y HN 0.403 nan 8.280 nan 0.000 0.511 276 Q N -1.090 118.515 119.800 -0.325 0.000 2.096 276 Q HA -0.247 4.011 4.340 -0.138 0.000 0.204 276 Q C 2.115 178.026 176.000 -0.149 0.000 0.982 276 Q CA 1.590 57.201 55.803 -0.319 0.000 0.850 276 Q CB -0.377 28.186 28.738 -0.292 0.000 0.901 276 Q HN 0.641 nan 8.270 nan 0.000 0.422 277 H N 0.323 119.384 119.070 -0.014 0.000 2.321 277 H HA -0.094 4.379 4.556 -0.138 0.000 0.300 277 H C 2.165 177.356 175.328 -0.228 0.000 1.087 277 H CA 1.358 57.431 56.048 0.042 0.000 1.319 277 H CB -0.087 29.748 29.762 0.121 0.000 1.379 277 H HN 0.269 nan 8.280 nan 0.000 0.501 278 I N 0.447 120.928 120.570 -0.148 0.000 2.252 278 I HA -0.219 3.868 4.170 -0.138 0.000 0.245 278 I C 2.758 178.706 176.117 -0.283 0.000 1.102 278 I CA 0.491 61.648 61.300 -0.240 0.000 1.385 278 I CB -0.166 37.698 38.000 -0.228 0.000 1.064 278 I HN 0.167 nan 8.210 nan 0.000 0.414 279 L N 0.539 121.420 121.223 -0.570 0.000 2.017 279 L HA -0.197 4.060 4.340 -0.138 0.000 0.208 279 L C 2.177 178.817 176.870 -0.385 0.000 1.073 279 L CA 2.353 56.809 54.840 -0.639 0.000 0.745 279 L CB -0.918 40.461 42.059 -1.133 0.000 0.894 279 L HN 0.331 nan 8.230 nan 0.000 0.432 280 W N -1.225 119.985 121.300 -0.149 0.000 2.595 280 W HA -0.191 4.388 4.660 -0.136 0.000 0.257 280 W C 2.328 178.832 176.519 -0.026 0.000 1.267 280 W CA 0.188 57.491 57.345 -0.070 0.000 1.300 280 W CB -0.411 29.078 29.460 0.048 0.000 1.120 280 W HN 0.125 nan 8.180 nan 0.000 0.618 281 F N -0.083 119.775 119.950 -0.153 0.000 2.186 281 F HA -0.192 4.252 4.527 -0.139 0.000 0.299 281 F C 2.227 178.025 175.800 -0.004 0.000 1.090 281 F CA 1.610 59.463 58.000 -0.245 0.000 1.307 281 F CB -0.587 38.100 39.000 -0.522 0.000 1.019 281 F HN -0.032 nan 8.300 nan 0.000 0.489 282 F N 0.224 120.186 119.950 0.021 0.000 2.163 282 F HA 0.123 4.568 4.527 -0.136 0.000 0.297 282 F C 2.212 177.955 175.800 -0.095 0.000 1.094 282 F CA 1.553 59.530 58.000 -0.038 0.000 1.290 282 F CB -1.043 37.928 39.000 -0.048 0.000 1.017 282 F HN -0.091 nan 8.300 nan 0.000 0.483 283 G N -0.822 107.707 108.800 -0.453 0.000 2.402 283 G HA2 -0.308 3.569 3.960 -0.138 0.000 0.216 283 G HA3 -0.308 3.569 3.960 -0.138 0.000 0.216 283 G C 1.384 176.148 174.900 -0.227 0.000 1.162 283 G CA 1.131 45.898 45.100 -0.555 0.000 0.777 283 G HN 0.553 nan 8.290 nan 0.000 0.539 284 H N 1.737 120.815 119.070 0.013 0.000 2.270 284 H HA -0.019 4.454 4.556 -0.137 0.000 0.299 284 H C 0.210 175.483 175.328 -0.092 0.000 1.077 284 H CA 1.894 57.982 56.048 0.066 0.000 1.294 284 H CB -0.579 29.306 29.762 0.206 0.000 1.371 284 H HN 0.249 nan 8.280 nan 0.000 0.491 285 P HA -0.223 nan 4.420 nan 0.000 0.216 285 P C 1.270 178.368 177.300 -0.337 0.000 1.154 285 P CA 2.180 65.074 63.100 -0.343 0.000 0.865 285 P CB -0.076 31.171 31.700 -0.756 0.000 0.789 286 E N 0.170 120.013 120.200 -0.594 0.000 2.108 286 E HA -0.229 4.038 4.350 -0.138 0.000 0.203 286 E C 1.724 178.037 176.600 -0.478 0.000 1.022 286 E CA 2.222 58.243 56.400 -0.632 0.000 0.823 286 E CB -1.336 27.721 29.700 -1.071 0.000 0.744 286 E HN 0.173 nan 8.360 nan 0.000 0.456 287 V N -1.316 118.275 119.914 -0.539 0.000 2.515 287 V HA -0.169 3.868 4.120 -0.138 0.000 0.250 287 V C 1.919 177.676 176.094 -0.562 0.000 1.058 287 V CA 1.759 63.708 62.300 -0.584 0.000 1.064 287 V CB -1.005 30.410 31.823 -0.680 0.000 0.675 287 V HN 0.305 nan 8.190 nan 0.000 0.461 288 Y N 0.462 120.586 120.300 -0.293 0.000 2.286 288 Y HA 0.197 4.664 4.550 -0.138 0.000 0.293 288 Y C 2.386 178.169 175.900 -0.194 0.000 1.124 288 Y CA 1.422 59.414 58.100 -0.180 0.000 1.178 288 Y CB -0.469 37.952 38.460 -0.064 0.000 1.010 288 Y HN 0.163 nan 8.280 nan 0.000 0.536 289 I N -0.200 120.315 120.570 -0.092 0.000 2.248 289 I HA -0.352 3.735 4.170 -0.138 0.000 0.248 289 I C 2.048 178.057 176.117 -0.181 0.000 1.107 289 I CA 1.567 62.773 61.300 -0.157 0.000 1.373 289 I CB -0.412 37.457 38.000 -0.218 0.000 1.055 289 I HN 0.226 nan 8.210 nan 0.000 0.418 290 I N -0.512 119.923 120.570 -0.226 0.000 2.163 290 I HA -0.239 3.848 4.170 -0.138 0.000 0.240 290 I C 2.469 178.489 176.117 -0.163 0.000 1.081 290 I CA 1.224 62.398 61.300 -0.209 0.000 1.353 290 I CB -0.242 37.593 38.000 -0.276 0.000 1.054 290 I HN 0.046 nan 8.210 nan 0.000 0.407 291 V N 0.844 120.624 119.914 -0.224 0.000 3.052 291 V HA -0.078 3.959 4.120 -0.138 0.000 0.254 291 V C 2.180 177.976 176.094 -0.496 0.000 1.100 291 V CA 0.932 63.052 62.300 -0.299 0.000 1.112 291 V CB 0.118 31.747 31.823 -0.324 0.000 0.738 291 V HN 0.280 nan 8.190 nan 0.000 0.469 292 L N 0.496 121.513 121.223 -0.342 0.000 2.012 292 L HA -0.106 4.151 4.340 -0.138 0.000 0.210 292 L C -0.045 176.833 176.870 0.013 0.000 1.073 292 L CA 1.904 56.610 54.840 -0.223 0.000 0.748 292 L CB -1.756 40.306 42.059 0.006 0.000 0.891 292 L HN 0.336 nan 8.230 nan 0.000 0.431 293 P HA -0.180 nan 4.420 nan 0.000 0.218 293 P C 1.394 178.871 177.300 0.295 0.000 1.148 293 P CA 1.705 64.940 63.100 0.225 0.000 0.822 293 P CB -0.029 31.846 31.700 0.291 0.000 0.784 294 A N -1.114 121.780 122.820 0.123 0.000 1.902 294 A HA -0.203 4.034 4.320 -0.138 0.000 0.217 294 A C 1.925 179.489 177.584 -0.034 0.000 1.181 294 A CA 1.378 53.426 52.037 0.020 0.000 0.623 294 A CB -1.693 17.319 19.000 0.019 0.000 0.818 294 A HN 0.027 nan 8.150 nan 0.000 0.443 295 F N 0.459 120.379 119.950 -0.049 0.000 2.095 295 F HA -0.103 4.342 4.527 -0.137 0.000 0.298 295 F C 2.687 178.592 175.800 0.174 0.000 1.104 295 F CA 0.555 58.596 58.000 0.069 0.000 1.232 295 F CB -1.576 37.599 39.000 0.292 0.000 0.987 295 F HN 0.272 nan 8.300 nan 0.000 0.475 296 G N 0.517 109.592 108.800 0.457 0.000 2.491 296 G HA2 -0.256 3.621 3.960 -0.138 0.000 0.218 296 G HA3 -0.256 3.621 3.960 -0.138 0.000 0.218 296 G C 1.914 177.036 174.900 0.370 0.000 1.180 296 G CA 1.190 46.594 45.100 0.506 0.000 0.774 296 G HN 0.359 nan 8.290 nan 0.000 0.562 297 I N 0.338 121.039 120.570 0.217 0.000 2.163 297 I HA -0.200 3.887 4.170 -0.138 0.000 0.243 297 I C 2.829 178.752 176.117 -0.323 0.000 1.085 297 I CA 0.686 61.871 61.300 -0.192 0.000 1.347 297 I CB -0.397 37.439 38.000 -0.274 0.000 1.044 297 I HN 0.043 nan 8.210 nan 0.000 0.408 298 V N 0.167 119.854 119.914 -0.378 0.000 2.332 298 V HA -0.310 3.727 4.120 -0.138 0.000 0.248 298 V C 2.551 178.419 176.094 -0.377 0.000 1.055 298 V CA 2.248 64.178 62.300 -0.617 0.000 1.038 298 V CB -0.631 30.435 31.823 -1.262 0.000 0.651 298 V HN 0.387 nan 8.190 nan 0.000 0.450 299 S N -1.575 114.140 115.700 0.026 0.000 2.356 299 S HA -0.214 4.173 4.470 -0.138 0.000 0.223 299 S C 1.838 176.531 174.600 0.155 0.000 1.032 299 S CA 1.457 59.843 58.200 0.310 0.000 1.005 299 S CB -0.455 63.044 63.200 0.498 0.000 0.867 299 S HN 0.693 nan 8.310 nan 0.000 0.449 300 H N -0.071 118.965 119.070 -0.057 0.000 2.353 300 H HA -0.040 4.433 4.556 -0.137 0.000 0.300 300 H C 2.219 177.280 175.328 -0.444 0.000 1.090 300 H CA 1.580 57.538 56.048 -0.149 0.000 1.327 300 H CB -0.164 29.529 29.762 -0.115 0.000 1.383 300 H HN 0.218 nan 8.280 nan 0.000 0.508 301 V N 1.262 120.837 119.914 -0.565 0.000 2.307 301 V HA -0.217 3.821 4.120 -0.138 0.000 0.245 301 V C 2.569 178.510 176.094 -0.254 0.000 1.045 301 V CA 1.389 63.275 62.300 -0.690 0.000 1.024 301 V CB -0.349 31.067 31.823 -0.679 0.000 0.651 301 V HN 0.334 nan 8.190 nan 0.000 0.449 302 I N 0.353 120.808 120.570 -0.191 0.000 2.252 302 I HA -0.185 3.902 4.170 -0.138 0.000 0.245 302 I C 2.692 178.788 176.117 -0.036 0.000 1.102 302 I CA 1.320 62.574 61.300 -0.076 0.000 1.385 302 I CB -0.614 37.360 38.000 -0.043 0.000 1.064 302 I HN 0.292 nan 8.210 nan 0.000 0.414 303 A N 0.632 123.432 122.820 -0.033 0.000 1.908 303 A HA -0.217 4.021 4.320 -0.138 0.000 0.218 303 A C 2.380 179.897 177.584 -0.111 0.000 1.181 303 A CA 2.537 54.557 52.037 -0.029 0.000 0.627 303 A CB -1.069 17.929 19.000 -0.003 0.000 0.818 303 A HN 0.375 nan 8.150 nan 0.000 0.445 304 T N -0.794 113.628 114.554 -0.220 0.000 2.674 304 T HA -0.084 4.183 4.350 -0.138 0.000 0.265 304 T C 1.351 175.726 174.700 -0.542 0.000 1.039 304 T CA 1.727 63.570 62.100 -0.429 0.000 1.150 304 T CB -0.378 68.077 68.868 -0.688 0.000 0.864 304 T HN 0.443 nan 8.240 nan 0.000 0.427 305 F N 0.691 120.508 119.950 -0.222 0.000 2.754 305 F HA 0.439 4.883 4.527 -0.138 0.000 0.297 305 F C 2.271 177.972 175.800 -0.165 0.000 1.122 305 F CA -0.126 57.746 58.000 -0.213 0.000 1.400 305 F CB -0.245 38.587 39.000 -0.279 0.000 1.117 305 F HN 0.105 nan 8.300 nan 0.000 0.587 306 A N -0.138 122.664 122.820 -0.031 0.000 2.169 306 A HA 0.036 4.274 4.320 -0.138 0.000 0.212 306 A C 1.197 178.676 177.584 -0.174 0.000 1.153 306 A CA 0.108 52.106 52.037 -0.066 0.000 0.756 306 A CB -0.435 18.551 19.000 -0.024 0.000 0.813 306 A HN 0.279 nan 8.150 nan 0.000 0.471 307 K N -1.127 119.104 120.400 -0.283 0.000 3.150 307 K HA -0.189 4.049 4.320 -0.138 0.000 0.267 307 K C -0.359 175.733 176.600 -0.846 0.000 1.028 307 K CA 1.290 57.156 56.287 -0.702 0.000 0.753 307 K CB -1.435 30.723 32.500 -0.571 0.000 1.288 307 K HN 0.660 nan 8.250 nan 0.000 0.473 308 K N 0.315 120.506 120.400 -0.347 0.000 2.543 308 K HA 0.316 4.553 4.320 -0.138 0.000 0.255 308 K C -2.815 173.797 176.600 0.019 0.000 0.934 308 K CA -1.791 54.426 56.287 -0.117 0.000 0.810 308 K CB 2.033 34.504 32.500 -0.048 0.000 1.315 308 K HN -0.270 nan 8.250 nan 0.000 0.433 309 P HA 0.041 nan 4.420 nan 0.000 0.272 309 P C -0.209 177.150 177.300 0.098 0.000 1.223 309 P CA -0.482 62.664 63.100 0.077 0.000 0.784 309 P CB 0.480 32.215 31.700 0.057 0.000 0.923 310 I N 2.383 123.020 120.570 0.112 0.000 2.752 310 I HA -0.019 4.068 4.170 -0.138 0.000 0.289 310 I C 0.093 176.311 176.117 0.169 0.000 1.197 310 I CA -0.154 61.246 61.300 0.166 0.000 1.432 310 I CB -0.754 37.357 38.000 0.185 0.000 1.359 310 I HN 0.142 nan 8.210 nan 0.000 0.571 311 F N 8.150 128.135 119.950 0.059 0.000 2.543 311 F HA 0.414 4.858 4.527 -0.138 0.000 0.375 311 F C 1.234 177.033 175.800 -0.002 0.000 1.075 311 F CA 0.364 58.383 58.000 0.032 0.000 1.225 311 F CB 0.058 39.075 39.000 0.029 0.000 1.099 311 F HN 0.766 nan 8.300 nan 0.000 0.561 312 G N 6.265 114.926 108.800 -0.232 0.000 2.367 312 G HA2 -0.393 3.485 3.960 -0.138 0.000 0.295 312 G HA3 -0.393 3.485 3.960 -0.138 0.000 0.295 312 G C 0.419 175.304 174.900 -0.026 0.000 1.019 312 G CA 0.554 45.592 45.100 -0.103 0.000 1.224 312 G HN 1.034 nan 8.290 nan 0.000 0.510 313 Y N 0.326 120.554 120.300 -0.121 0.000 2.114 313 Y HA -0.197 4.271 4.550 -0.138 0.000 0.282 313 Y C 2.514 178.279 175.900 -0.226 0.000 1.165 313 Y CA 2.442 60.470 58.100 -0.120 0.000 1.148 313 Y CB -0.169 38.239 38.460 -0.087 0.000 0.972 313 Y HN 0.405 nan 8.280 nan 0.000 0.504 314 L N -0.217 120.862 121.223 -0.241 0.000 2.056 314 L HA -0.111 4.147 4.340 -0.138 0.000 0.207 314 L C -0.443 176.096 176.870 -0.552 0.000 1.078 314 L CA 1.056 55.560 54.840 -0.560 0.000 0.749 314 L CB -1.756 40.091 42.059 -0.353 0.000 0.901 314 L HN 0.203 nan 8.230 nan 0.000 0.433 315 P HA -0.196 nan 4.420 nan 0.000 0.216 315 P C 1.831 179.022 177.300 -0.181 0.000 1.150 315 P CA 1.420 64.471 63.100 -0.081 0.000 0.843 315 P CB -0.044 31.647 31.700 -0.015 0.000 0.787 316 M N -1.204 118.235 119.600 -0.269 0.000 2.086 316 M HA -0.104 4.293 4.480 -0.138 0.000 0.261 316 M C 2.078 178.175 176.300 -0.338 0.000 1.067 316 M CA 1.583 56.709 55.300 -0.290 0.000 1.116 316 M CB -1.704 30.741 32.600 -0.259 0.000 1.348 316 M HN -0.151 nan 8.290 nan 0.000 0.407 317 V N -0.576 118.974 119.914 -0.606 0.000 2.295 317 V HA -0.281 3.757 4.120 -0.138 0.000 0.246 317 V C 2.311 178.115 176.094 -0.483 0.000 1.049 317 V CA 1.727 63.562 62.300 -0.774 0.000 1.024 317 V CB -1.070 29.902 31.823 -1.418 0.000 0.648 317 V HN 0.245 nan 8.190 nan 0.000 0.447 318 Y N 0.700 120.798 120.300 -0.337 0.000 2.200 318 Y HA -0.046 4.421 4.550 -0.138 0.000 0.290 318 Y C 2.554 178.370 175.900 -0.140 0.000 1.137 318 Y CA 0.637 58.606 58.100 -0.218 0.000 1.163 318 Y CB -1.354 37.002 38.460 -0.174 0.000 0.988 318 Y HN 0.179 nan 8.280 nan 0.000 0.518 319 A N 0.014 122.845 122.820 0.018 0.000 1.883 319 A HA -0.241 3.997 4.320 -0.138 0.000 0.217 319 A C 2.368 179.971 177.584 0.033 0.000 1.186 319 A CA 2.044 54.081 52.037 0.000 0.000 0.624 319 A CB -0.833 18.129 19.000 -0.063 0.000 0.822 319 A HN 0.415 nan 8.150 nan 0.000 0.444 320 M N -0.739 118.880 119.600 0.032 0.000 2.108 320 M HA -0.152 4.245 4.480 -0.138 0.000 0.261 320 M C 2.152 178.507 176.300 0.092 0.000 1.066 320 M CA 1.528 56.897 55.300 0.116 0.000 1.107 320 M CB -0.526 32.157 32.600 0.139 0.000 1.356 320 M HN 0.289 nan 8.290 nan 0.000 0.406 321 V N 0.273 120.218 119.914 0.052 0.000 2.343 321 V HA -0.244 3.793 4.120 -0.138 0.000 0.247 321 V C 2.605 178.724 176.094 0.042 0.000 1.051 321 V CA 1.976 64.312 62.300 0.060 0.000 1.036 321 V CB -1.221 30.640 31.823 0.062 0.000 0.654 321 V HN 0.508 nan 8.190 nan 0.000 0.451 322 A N 0.011 122.850 122.820 0.032 0.000 1.873 322 A HA -0.146 4.091 4.320 -0.138 0.000 0.215 322 A C 2.184 179.762 177.584 -0.009 0.000 1.186 322 A CA 1.809 53.851 52.037 0.008 0.000 0.616 322 A CB -0.541 18.460 19.000 0.003 0.000 0.823 322 A HN 0.471 nan 8.150 nan 0.000 0.442 323 I N -0.104 120.462 120.570 -0.007 0.000 2.151 323 I HA -0.271 3.816 4.170 -0.138 0.000 0.243 323 I C 2.736 178.749 176.117 -0.174 0.000 1.080 323 I CA 1.299 62.547 61.300 -0.087 0.000 1.339 323 I CB -0.751 37.267 38.000 0.030 0.000 1.039 323 I HN 0.412 nan 8.210 nan 0.000 0.409 324 G N 0.385 109.163 108.800 -0.036 0.000 2.476 324 G HA2 -0.217 3.660 3.960 -0.138 0.000 0.218 324 G HA3 -0.217 3.660 3.960 -0.138 0.000 0.218 324 G C 1.705 176.672 174.900 0.111 0.000 1.164 324 G CA 1.123 46.242 45.100 0.032 0.000 0.768 324 G HN 0.257 nan 8.290 nan 0.000 0.560 325 V N 0.744 120.710 119.914 0.086 0.000 2.270 325 V HA -0.068 3.969 4.120 -0.138 0.000 0.245 325 V C 2.893 179.064 176.094 0.129 0.000 1.043 325 V CA 1.504 63.876 62.300 0.119 0.000 1.014 325 V CB -0.417 31.428 31.823 0.036 0.000 0.645 325 V HN 0.336 nan 8.190 nan 0.000 0.447 326 L N 0.569 121.806 121.223 0.023 0.000 2.265 326 L HA -0.059 4.199 4.340 -0.138 0.000 0.215 326 L C 2.427 179.253 176.870 -0.073 0.000 1.117 326 L CA 1.278 56.112 54.840 -0.010 0.000 0.782 326 L CB -0.887 41.141 42.059 -0.051 0.000 0.914 326 L HN 0.484 nan 8.230 nan 0.000 0.441 327 G N -0.991 107.703 108.800 -0.176 0.000 2.586 327 G HA2 -0.225 3.652 3.960 -0.138 0.000 0.215 327 G HA3 -0.225 3.652 3.960 -0.138 0.000 0.215 327 G C 1.097 175.862 174.900 -0.225 0.000 1.128 327 G CA 0.175 45.105 45.100 -0.283 0.000 0.774 327 G HN 0.307 nan 8.290 nan 0.000 0.543 328 F N -0.274 119.652 119.950 -0.040 0.000 2.727 328 F HA 0.203 4.647 4.527 -0.139 0.000 0.302 328 F C 1.668 177.573 175.800 0.175 0.000 1.097 328 F CA 0.056 58.009 58.000 -0.079 0.000 1.330 328 F CB 1.098 40.033 39.000 -0.108 0.000 1.084 328 F HN 0.083 nan 8.300 nan 0.000 0.578 329 V N -2.299 117.816 119.914 0.335 0.000 3.078 329 V HA 0.268 4.305 4.120 -0.138 0.000 0.344 329 V C 0.438 176.659 176.094 0.212 0.000 1.409 329 V CA 0.342 62.881 62.300 0.398 0.000 1.146 329 V CB -0.159 31.838 31.823 0.291 0.000 1.126 329 V HN 0.014 nan 8.190 nan 0.000 0.513 330 V N -3.788 116.214 119.914 0.146 0.000 3.398 330 V HA 0.282 4.319 4.120 -0.138 0.000 0.298 330 V C 1.756 177.644 176.094 -0.344 0.000 1.496 330 V CA 0.395 62.673 62.300 -0.037 0.000 1.044 330 V CB -0.522 31.174 31.823 -0.212 0.000 0.880 330 V HN 0.732 nan 8.190 nan 0.000 0.443 331 W N 2.391 123.628 121.300 -0.104 0.000 2.308 331 W HA -0.058 4.520 4.660 -0.137 0.000 0.301 331 W C 1.854 178.073 176.519 -0.499 0.000 1.220 331 W CA 2.034 59.265 57.345 -0.190 0.000 1.240 331 W CB -1.063 28.458 29.460 0.101 0.000 1.142 331 W HN 0.248 nan 8.180 nan 0.000 0.521 332 A N 1.666 123.582 122.820 -1.506 0.000 2.235 332 A HA -0.122 4.115 4.320 -0.138 0.000 0.208 332 A C 1.837 178.794 177.584 -1.044 0.000 1.172 332 A CA 1.066 52.319 52.037 -1.308 0.000 0.786 332 A CB -1.813 16.057 19.000 -1.884 0.000 0.804 332 A HN 0.795 nan 8.150 nan 0.000 0.479 333 H N -2.441 116.056 119.070 -0.955 0.000 2.543 333 H HA -0.063 4.410 4.556 -0.138 0.000 0.286 333 H C 0.713 175.309 175.328 -1.220 0.000 1.037 333 H CA 1.070 56.308 56.048 -1.349 0.000 1.250 333 H CB -0.381 28.860 29.762 -0.869 0.000 1.373 333 H HN 0.668 nan 8.280 nan 0.000 0.580 334 H N 0.329 118.979 119.070 -0.700 0.000 2.533 334 H HA 0.198 4.672 4.556 -0.137 0.000 0.271 334 H C 0.641 175.607 175.328 -0.604 0.000 1.000 334 H CA 0.346 55.913 56.048 -0.800 0.000 1.149 334 H CB 0.427 29.107 29.762 -1.804 0.000 1.375 334 H HN 0.510 nan 8.280 nan 0.000 0.582 335 M N -0.851 118.456 119.600 -0.489 0.000 2.621 335 M HA 0.065 4.463 4.480 -0.138 0.000 0.421 335 M C 0.319 176.489 176.300 -0.215 0.000 1.180 335 M CA -0.151 54.964 55.300 -0.308 0.000 0.875 335 M CB 0.683 33.115 32.600 -0.281 0.000 1.572 335 M HN -0.041 nan 8.290 nan 0.000 0.541 336 Y N 1.004 121.145 120.300 -0.265 0.000 2.315 336 Y HA -0.130 4.337 4.550 -0.137 0.000 0.288 336 Y C 2.740 178.544 175.900 -0.160 0.000 1.154 336 Y CA 1.797 59.787 58.100 -0.184 0.000 1.229 336 Y CB -0.830 37.540 38.460 -0.150 0.000 0.980 336 Y HN 0.370 nan 8.280 nan 0.000 0.540 337 T N -4.422 110.079 114.554 -0.089 0.000 3.092 337 T HA 0.459 4.726 4.350 -0.138 0.000 0.258 337 T C 1.664 176.351 174.700 -0.022 0.000 1.031 337 T CA 0.325 62.392 62.100 -0.055 0.000 0.925 337 T CB -0.066 68.767 68.868 -0.059 0.000 1.036 337 T HN 0.145 nan 8.240 nan 0.000 0.544 338 A N 1.097 123.895 122.820 -0.036 0.000 2.167 338 A HA 0.618 4.855 4.320 -0.138 0.000 0.214 338 A C 1.812 179.412 177.584 0.026 0.000 1.151 338 A CA 0.441 52.478 52.037 -0.001 0.000 0.735 338 A CB -0.790 18.189 19.000 -0.036 0.000 0.802 338 A HN 1.431 nan 8.150 nan 0.000 0.467 339 G N -1.044 107.777 108.800 0.035 0.000 2.186 339 G HA2 -0.094 3.784 3.960 -0.138 0.000 0.130 339 G HA3 -0.094 3.784 3.960 -0.138 0.000 0.130 339 G C -0.198 174.748 174.900 0.077 0.000 1.031 339 G CA -0.209 44.924 45.100 0.055 0.000 0.697 339 G HN 0.304 nan 8.290 nan 0.000 0.494 340 L N 1.821 123.093 121.223 0.082 0.000 2.371 340 L HA 0.543 4.801 4.340 -0.138 0.000 0.272 340 L C 1.622 178.554 176.870 0.104 0.000 1.124 340 L CA -0.125 54.786 54.840 0.119 0.000 0.816 340 L CB 1.263 43.404 42.059 0.136 0.000 1.129 340 L HN 0.503 nan 8.230 nan 0.000 0.448 341 S N 1.828 117.596 115.700 0.113 0.000 2.580 341 S HA 0.015 4.402 4.470 -0.138 0.000 0.266 341 S C 0.901 175.550 174.600 0.081 0.000 1.354 341 S CA -0.576 57.676 58.200 0.087 0.000 1.008 341 S CB 0.800 64.050 63.200 0.085 0.000 0.898 341 S HN 0.564 nan 8.310 nan 0.000 0.555 342 L N 1.911 123.165 121.223 0.052 0.000 2.079 342 L HA -0.021 4.236 4.340 -0.138 0.000 0.210 342 L C 2.486 179.386 176.870 0.050 0.000 1.081 342 L CA 2.283 57.143 54.840 0.034 0.000 0.752 342 L CB -1.673 40.395 42.059 0.015 0.000 0.896 342 L HN 0.990 nan 8.230 nan 0.000 0.433 343 T N -0.972 113.620 114.554 0.063 0.000 2.701 343 T HA -0.198 4.069 4.350 -0.138 0.000 0.263 343 T C 1.790 176.566 174.700 0.128 0.000 1.040 343 T CA 1.642 63.785 62.100 0.072 0.000 1.147 343 T CB -0.169 68.730 68.868 0.053 0.000 0.865 343 T HN 0.445 nan 8.240 nan 0.000 0.426 344 Q N 0.891 120.795 119.800 0.172 0.000 2.045 344 Q HA -0.185 4.072 4.340 -0.138 0.000 0.206 344 Q C 2.633 178.872 176.000 0.399 0.000 0.991 344 Q CA 1.570 57.562 55.803 0.315 0.000 0.851 344 Q CB -0.241 28.694 28.738 0.328 0.000 0.911 344 Q HN 0.597 nan 8.270 nan 0.000 0.418 345 Q N -0.144 119.812 119.800 0.261 0.000 2.096 345 Q HA -0.163 4.095 4.340 -0.138 0.000 0.204 345 Q C 2.316 178.395 176.000 0.132 0.000 0.982 345 Q CA 1.564 57.496 55.803 0.216 0.000 0.850 345 Q CB -0.081 28.670 28.738 0.023 0.000 0.901 345 Q HN 0.242 nan 8.270 nan 0.000 0.422 346 S N 0.092 115.836 115.700 0.073 0.000 2.368 346 S HA -0.172 4.215 4.470 -0.138 0.000 0.225 346 S C 1.623 176.237 174.600 0.022 0.000 1.030 346 S CA 1.203 59.415 58.200 0.021 0.000 0.999 346 S CB -0.392 62.818 63.200 0.017 0.000 0.844 346 S HN 0.459 nan 8.310 nan 0.000 0.459 347 Y N 1.540 121.821 120.300 -0.032 0.000 2.114 347 Y HA -0.150 4.317 4.550 -0.138 0.000 0.284 347 Y C 1.749 177.534 175.900 -0.191 0.000 1.143 347 Y CA 1.357 59.361 58.100 -0.160 0.000 1.135 347 Y CB -0.748 37.529 38.460 -0.304 0.000 0.980 347 Y HN 0.196 nan 8.280 nan 0.000 0.499 348 F N -0.002 119.709 119.950 -0.398 0.000 2.234 348 F HA -0.209 4.236 4.527 -0.138 0.000 0.299 348 F C 2.712 178.364 175.800 -0.247 0.000 1.087 348 F CA 1.712 59.423 58.000 -0.482 0.000 1.340 348 F CB -0.579 38.294 39.000 -0.211 0.000 1.031 348 F HN 0.190 nan 8.300 nan 0.000 0.500 349 M N -0.436 119.216 119.600 0.086 0.000 2.086 349 M HA -0.237 4.161 4.480 -0.138 0.000 0.261 349 M C 2.128 178.383 176.300 -0.076 0.000 1.067 349 M CA 1.662 56.999 55.300 0.061 0.000 1.116 349 M CB -0.068 32.520 32.600 -0.021 0.000 1.348 349 M HN 0.042 nan 8.290 nan 0.000 0.407 350 M N 0.430 119.932 119.600 -0.164 0.000 2.067 350 M HA -0.114 4.283 4.480 -0.138 0.000 0.260 350 M C 2.512 178.684 176.300 -0.214 0.000 1.069 350 M CA 1.897 57.097 55.300 -0.167 0.000 1.117 350 M CB -1.811 30.704 32.600 -0.142 0.000 1.334 350 M HN 0.498 nan 8.290 nan 0.000 0.407 351 A N 0.326 122.894 122.820 -0.420 0.000 1.917 351 A HA -0.161 4.077 4.320 -0.138 0.000 0.219 351 A C 2.358 179.832 177.584 -0.182 0.000 1.182 351 A CA 2.449 54.264 52.037 -0.370 0.000 0.633 351 A CB -1.238 17.337 19.000 -0.707 0.000 0.819 351 A HN 0.538 nan 8.150 nan 0.000 0.448 352 T N -0.110 114.370 114.554 -0.124 0.000 2.777 352 T HA -0.101 4.166 4.350 -0.138 0.000 0.266 352 T C 1.920 176.600 174.700 -0.033 0.000 1.040 352 T CA 1.698 63.790 62.100 -0.014 0.000 1.141 352 T CB -0.287 68.627 68.868 0.077 0.000 0.868 352 T HN 0.468 nan 8.240 nan 0.000 0.444 353 M N 0.506 120.076 119.600 -0.051 0.000 2.175 353 M HA -0.068 4.329 4.480 -0.138 0.000 0.264 353 M C 2.419 178.699 176.300 -0.034 0.000 1.063 353 M CA 1.079 56.354 55.300 -0.042 0.000 1.119 353 M CB -0.542 32.030 32.600 -0.047 0.000 1.377 353 M HN 0.088 nan 8.290 nan 0.000 0.415 354 V N 0.693 120.580 119.914 -0.046 0.000 2.255 354 V HA -0.291 3.746 4.120 -0.138 0.000 0.247 354 V C 2.181 178.264 176.094 -0.019 0.000 1.051 354 V CA 1.972 64.251 62.300 -0.034 0.000 1.018 354 V CB -0.532 31.264 31.823 -0.045 0.000 0.641 354 V HN 0.474 nan 8.190 nan 0.000 0.445 355 I N 0.112 120.669 120.570 -0.020 0.000 2.454 355 I HA -0.218 3.869 4.170 -0.138 0.000 0.254 355 I C 2.416 178.562 176.117 0.048 0.000 1.156 355 I CA 1.200 62.500 61.300 -0.000 0.000 1.433 355 I CB -0.268 37.714 38.000 -0.030 0.000 1.082 355 I HN 0.313 nan 8.210 nan 0.000 0.432 356 A N 0.009 122.852 122.820 0.039 0.000 1.978 356 A HA -0.170 4.067 4.320 -0.138 0.000 0.220 356 A C 2.257 179.861 177.584 0.034 0.000 1.170 356 A CA 1.920 53.983 52.037 0.044 0.000 0.636 356 A CB -0.875 18.128 19.000 0.005 0.000 0.810 356 A HN 0.347 nan 8.150 nan 0.000 0.448 357 V N 1.050 120.975 119.914 0.019 0.000 2.223 357 V HA -0.148 3.889 4.120 -0.138 0.000 0.244 357 V C -0.006 176.096 176.094 0.015 0.000 1.045 357 V CA 2.351 64.659 62.300 0.015 0.000 1.000 357 V CB -1.608 30.221 31.823 0.011 0.000 0.635 357 V HN 0.443 nan 8.190 nan 0.000 0.445 358 P HA -0.121 nan 4.420 nan 0.000 0.218 358 P C 1.626 178.932 177.300 0.010 0.000 1.149 358 P CA 1.626 64.730 63.100 0.006 0.000 0.817 358 P CB -0.230 31.477 31.700 0.012 0.000 0.785 359 T N -0.094 114.511 114.554 0.084 0.000 2.668 359 T HA -0.069 4.198 4.350 -0.138 0.000 0.262 359 T C 2.185 176.959 174.700 0.123 0.000 1.045 359 T CA 1.925 64.141 62.100 0.192 0.000 1.152 359 T CB -1.261 67.813 68.868 0.344 0.000 0.864 359 T HN 0.186 nan 8.240 nan 0.000 0.419 360 G N 1.484 110.315 108.800 0.052 0.000 2.432 360 G HA2 -0.129 3.748 3.960 -0.138 0.000 0.219 360 G HA3 -0.129 3.748 3.960 -0.138 0.000 0.219 360 G C 1.430 176.170 174.900 -0.267 0.000 1.135 360 G CA 0.316 45.373 45.100 -0.071 0.000 0.767 360 G HN 0.324 nan 8.290 nan 0.000 0.550 361 I N 1.264 121.729 120.570 -0.175 0.000 2.163 361 I HA -0.135 3.953 4.170 -0.138 0.000 0.243 361 I C 2.550 178.517 176.117 -0.250 0.000 1.085 361 I CA 1.024 62.238 61.300 -0.144 0.000 1.347 361 I CB -0.966 37.024 38.000 -0.017 0.000 1.044 361 I HN 0.185 nan 8.210 nan 0.000 0.408 362 K N 0.062 120.252 120.400 -0.351 0.000 2.218 362 K HA -0.187 4.050 4.320 -0.138 0.000 0.205 362 K C 1.979 178.165 176.600 -0.691 0.000 1.046 362 K CA 1.013 56.875 56.287 -0.709 0.000 0.933 362 K CB -0.108 31.758 32.500 -1.056 0.000 0.728 362 K HN 0.239 nan 8.250 nan 0.000 0.454 363 I N 0.324 120.733 120.570 -0.269 0.000 2.208 363 I HA -0.252 3.836 4.170 -0.138 0.000 0.245 363 I C 1.998 178.131 176.117 0.027 0.000 1.097 363 I CA 1.575 62.899 61.300 0.040 0.000 1.363 363 I CB -0.960 37.008 38.000 -0.054 0.000 1.051 363 I HN 0.044 nan 8.210 nan 0.000 0.413 364 F N 1.366 121.281 119.950 -0.058 0.000 2.171 364 F HA -0.129 4.316 4.527 -0.137 0.000 0.300 364 F C 2.850 178.511 175.800 -0.232 0.000 1.090 364 F CA 0.941 58.863 58.000 -0.130 0.000 1.293 364 F CB -1.450 37.454 39.000 -0.160 0.000 1.013 364 F HN 0.011 nan 8.300 nan 0.000 0.486 365 S N -1.069 114.566 115.700 -0.107 0.000 2.368 365 S HA -0.179 4.208 4.470 -0.138 0.000 0.224 365 S C 1.917 176.466 174.600 -0.085 0.000 1.029 365 S CA 0.979 59.053 58.200 -0.210 0.000 0.988 365 S CB -0.406 62.633 63.200 -0.269 0.000 0.838 365 S HN 0.380 nan 8.310 nan 0.000 0.462 366 W N 1.645 122.951 121.300 0.010 0.000 2.381 366 W HA 0.100 4.677 4.660 -0.138 0.000 0.301 366 W C 2.025 178.575 176.519 0.052 0.000 1.205 366 W CA 0.176 57.538 57.345 0.027 0.000 1.285 366 W CB -1.087 28.381 29.460 0.013 0.000 1.133 366 W HN 0.312 nan 8.180 nan 0.000 0.521 367 I N 0.361 121.094 120.570 0.272 0.000 2.252 367 I HA -0.256 3.832 4.170 -0.138 0.000 0.245 367 I C 2.575 178.802 176.117 0.184 0.000 1.102 367 I CA 1.488 62.927 61.300 0.233 0.000 1.385 367 I CB -1.013 37.130 38.000 0.239 0.000 1.064 367 I HN -0.196 nan 8.210 nan 0.000 0.414 368 A N 0.568 123.374 122.820 -0.024 0.000 1.972 368 A HA -0.187 4.051 4.320 -0.138 0.000 0.219 368 A C 2.371 180.021 177.584 0.109 0.000 1.169 368 A CA 2.316 54.239 52.037 -0.190 0.000 0.635 368 A CB -1.044 17.340 19.000 -1.028 0.000 0.810 368 A HN 0.399 nan 8.150 nan 0.000 0.446 369 T N 0.177 114.837 114.554 0.178 0.000 2.746 369 T HA -0.158 4.109 4.350 -0.138 0.000 0.267 369 T C 1.915 176.732 174.700 0.194 0.000 1.039 369 T CA 1.793 64.041 62.100 0.248 0.000 1.142 369 T CB -0.313 68.710 68.868 0.258 0.000 0.866 369 T HN 0.475 nan 8.240 nan 0.000 0.444 370 M N -0.604 119.109 119.600 0.188 0.000 2.175 370 M HA 0.017 4.414 4.480 -0.138 0.000 0.264 370 M C 1.061 177.441 176.300 0.133 0.000 1.063 370 M CA 0.616 55.993 55.300 0.129 0.000 1.119 370 M CB -0.135 32.538 32.600 0.122 0.000 1.377 370 M HN 0.320 nan 8.290 nan 0.000 0.415 371 W N 1.932 123.247 121.300 0.025 0.000 2.347 371 W HA 0.105 4.682 4.660 -0.138 0.000 0.333 371 W C 0.876 177.411 176.519 0.027 0.000 1.383 371 W CA 1.767 59.122 57.345 0.016 0.000 1.283 371 W CB 0.109 29.566 29.460 -0.005 0.000 1.253 371 W HN 0.607 nan 8.180 nan 0.000 0.563 372 G N 3.683 112.400 108.800 -0.139 0.000 2.148 372 G HA2 -0.252 3.626 3.960 -0.138 0.000 0.254 372 G HA3 -0.252 3.626 3.960 -0.138 0.000 0.254 372 G C 0.360 175.245 174.900 -0.026 0.000 0.981 372 G CA 0.144 45.224 45.100 -0.034 0.000 0.670 372 G HN 0.933 nan 8.290 nan 0.000 0.528 373 G N -0.921 107.850 108.800 -0.049 0.000 2.510 373 G HA2 0.562 4.440 3.960 -0.138 0.000 0.280 373 G HA3 0.562 4.440 3.960 -0.138 0.000 0.280 373 G C 0.188 175.039 174.900 -0.082 0.000 1.386 373 G CA 0.621 45.686 45.100 -0.058 0.000 1.047 373 G HN 1.153 nan 8.290 nan 0.000 0.527 374 S N -0.411 115.234 115.700 -0.092 0.000 2.542 374 S HA 0.439 4.827 4.470 -0.138 0.000 0.245 374 S C -0.336 174.229 174.600 -0.060 0.000 1.325 374 S CA -0.604 57.552 58.200 -0.074 0.000 1.176 374 S CB -0.375 62.785 63.200 -0.067 0.000 1.045 374 S HN 0.358 nan 8.310 nan 0.000 0.481 375 I N 4.827 125.366 120.570 -0.052 0.000 2.352 375 I HA 0.259 4.346 4.170 -0.138 0.000 0.290 375 I C 0.380 176.490 176.117 -0.012 0.000 1.036 375 I CA -0.267 61.012 61.300 -0.035 0.000 1.336 375 I CB 0.930 38.898 38.000 -0.054 0.000 1.407 375 I HN 0.587 nan 8.210 nan 0.000 0.497 376 E N 7.084 127.305 120.200 0.034 0.000 2.156 376 E HA 0.388 4.655 4.350 -0.138 0.000 0.279 376 E C -0.715 175.852 176.600 -0.055 0.000 0.965 376 E CA -0.707 55.718 56.400 0.042 0.000 0.789 376 E CB 1.517 31.298 29.700 0.136 0.000 1.098 376 E HN 0.569 nan 8.360 nan 0.000 0.397 377 L N 3.315 124.475 121.223 -0.104 0.000 2.934 377 L HA 0.175 4.432 4.340 -0.138 0.000 0.233 377 L C 0.259 176.964 176.870 -0.275 0.000 1.358 377 L CA -0.488 54.223 54.840 -0.214 0.000 1.233 377 L CB -0.502 41.462 42.059 -0.158 0.000 1.594 377 L HN 0.355 nan 8.230 nan 0.000 0.439 378 K N -0.122 120.061 120.400 -0.362 0.000 2.230 378 K HA 0.140 4.377 4.320 -0.138 0.000 0.253 378 K C 1.395 177.688 176.600 -0.511 0.000 1.008 378 K CA -0.087 55.994 56.287 -0.344 0.000 0.910 378 K CB 0.802 33.081 32.500 -0.369 0.000 0.994 378 K HN 0.069 nan 8.250 nan 0.000 0.495 379 T N 2.511 116.880 114.554 -0.309 0.000 2.620 379 T HA -0.147 4.120 4.350 -0.138 0.000 0.267 379 T C -1.054 173.350 174.700 -0.493 0.000 1.044 379 T CA 1.806 63.616 62.100 -0.482 0.000 1.161 379 T CB -0.871 67.691 68.868 -0.509 0.000 0.862 379 T HN 0.484 nan 8.240 nan 0.000 0.438 380 P HA -0.033 nan 4.420 nan 0.000 0.218 380 P C 1.567 178.604 177.300 -0.438 0.000 1.148 380 P CA 0.909 63.863 63.100 -0.243 0.000 0.822 380 P CB -0.118 31.442 31.700 -0.234 0.000 0.784 381 M N -1.137 117.994 119.600 -0.782 0.000 2.175 381 M HA -0.060 4.337 4.480 -0.138 0.000 0.264 381 M C 1.823 177.787 176.300 -0.561 0.000 1.063 381 M CA 1.668 56.603 55.300 -0.609 0.000 1.119 381 M CB -1.275 30.939 32.600 -0.644 0.000 1.377 381 M HN -0.209 nan 8.290 nan 0.000 0.415 382 L N -1.453 119.281 121.223 -0.814 0.000 2.012 382 L HA -0.239 4.018 4.340 -0.138 0.000 0.210 382 L C 2.239 178.421 176.870 -1.147 0.000 1.073 382 L CA 1.799 55.838 54.840 -1.335 0.000 0.748 382 L CB -0.983 39.829 42.059 -2.078 0.000 0.891 382 L HN 0.440 nan 8.230 nan 0.000 0.431 383 W N -0.277 120.656 121.300 -0.612 0.000 2.338 383 W HA -0.236 4.343 4.660 -0.136 0.000 0.304 383 W C 2.744 179.328 176.519 0.108 0.000 1.212 383 W CA 0.916 58.221 57.345 -0.067 0.000 1.264 383 W CB -0.446 28.956 29.460 -0.097 0.000 1.142 383 W HN 0.132 nan 8.180 nan 0.000 0.512 384 A N 0.095 122.955 122.820 0.067 0.000 1.902 384 A HA -0.160 4.077 4.320 -0.138 0.000 0.217 384 A C 1.947 179.555 177.584 0.040 0.000 1.181 384 A CA 1.485 53.502 52.037 -0.033 0.000 0.623 384 A CB -0.965 17.895 19.000 -0.232 0.000 0.818 384 A HN 0.315 nan 8.150 nan 0.000 0.443 385 L N -0.910 120.285 121.223 -0.046 0.000 2.109 385 L HA -0.071 4.186 4.340 -0.138 0.000 0.207 385 L C 2.847 179.797 176.870 0.133 0.000 1.086 385 L CA 0.940 55.773 54.840 -0.011 0.000 0.760 385 L CB -0.886 41.077 42.059 -0.159 0.000 0.910 385 L HN 0.488 nan 8.230 nan 0.000 0.437 386 G N 0.056 108.992 108.800 0.227 0.000 2.446 386 G HA2 -0.352 3.525 3.960 -0.138 0.000 0.217 386 G HA3 -0.352 3.525 3.960 -0.138 0.000 0.217 386 G C 1.502 176.635 174.900 0.390 0.000 1.168 386 G CA 0.739 46.121 45.100 0.470 0.000 0.771 386 G HN 0.301 nan 8.290 nan 0.000 0.551 387 F N 1.420 121.552 119.950 0.303 0.000 2.091 387 F HA -0.110 4.334 4.527 -0.138 0.000 0.299 387 F C 2.476 178.357 175.800 0.137 0.000 1.103 387 F CA 1.503 59.592 58.000 0.150 0.000 1.228 387 F CB -0.254 38.799 39.000 0.089 0.000 0.984 387 F HN 0.069 nan 8.300 nan 0.000 0.477 388 L N -1.090 120.338 121.223 0.342 0.000 2.046 388 L HA -0.218 4.039 4.340 -0.138 0.000 0.208 388 L C 2.451 179.454 176.870 0.222 0.000 1.077 388 L CA 1.681 56.689 54.840 0.280 0.000 0.747 388 L CB -1.016 41.204 42.059 0.269 0.000 0.896 388 L HN 0.271 nan 8.230 nan 0.000 0.432 389 F N 0.834 120.858 119.950 0.123 0.000 2.084 389 F HA -0.188 4.256 4.527 -0.138 0.000 0.296 389 F C 2.219 178.066 175.800 0.078 0.000 1.111 389 F CA 1.536 59.613 58.000 0.129 0.000 1.224 389 F CB -0.179 38.957 39.000 0.228 0.000 0.991 389 F HN -0.161 nan 8.300 nan 0.000 0.471 390 L N -1.027 120.242 121.223 0.077 0.000 2.056 390 L HA -0.184 4.073 4.340 -0.138 0.000 0.207 390 L C 2.414 179.189 176.870 -0.159 0.000 1.078 390 L CA 1.389 56.206 54.840 -0.038 0.000 0.749 390 L CB -0.963 41.034 42.059 -0.103 0.000 0.901 390 L HN 0.204 nan 8.230 nan 0.000 0.433 391 F N 0.865 120.569 119.950 -0.411 0.000 2.171 391 F HA -0.225 4.220 4.527 -0.138 0.000 0.300 391 F C 2.439 178.086 175.800 -0.254 0.000 1.090 391 F CA 1.885 59.632 58.000 -0.422 0.000 1.293 391 F CB -0.301 38.267 39.000 -0.720 0.000 1.013 391 F HN -0.046 nan 8.300 nan 0.000 0.486 392 T N -0.201 114.257 114.554 -0.159 0.000 2.674 392 T HA -0.163 4.104 4.350 -0.138 0.000 0.265 392 T C 2.189 176.670 174.700 -0.365 0.000 1.039 392 T CA 1.656 63.621 62.100 -0.226 0.000 1.150 392 T CB -0.734 68.053 68.868 -0.136 0.000 0.864 392 T HN 0.098 nan 8.240 nan 0.000 0.427 393 V N 1.459 121.073 119.914 -0.499 0.000 2.332 393 V HA -0.147 3.891 4.120 -0.138 0.000 0.248 393 V C 2.834 178.611 176.094 -0.527 0.000 1.055 393 V CA 2.079 64.016 62.300 -0.604 0.000 1.038 393 V CB -1.309 29.970 31.823 -0.906 0.000 0.651 393 V HN 0.628 nan 8.190 nan 0.000 0.450 394 G N -0.359 108.178 108.800 -0.438 0.000 2.408 394 G HA2 -0.096 3.782 3.960 -0.138 0.000 0.217 394 G HA3 -0.096 3.782 3.960 -0.138 0.000 0.217 394 G C 1.609 176.341 174.900 -0.279 0.000 1.150 394 G CA 0.820 45.713 45.100 -0.344 0.000 0.776 394 G HN 0.584 nan 8.290 nan 0.000 0.542 395 G N 0.803 109.345 108.800 -0.431 0.000 2.408 395 G HA2 -0.131 3.747 3.960 -0.138 0.000 0.217 395 G HA3 -0.131 3.747 3.960 -0.138 0.000 0.217 395 G C 1.949 176.736 174.900 -0.190 0.000 1.150 395 G CA 1.921 46.809 45.100 -0.352 0.000 0.776 395 G HN 0.739 nan 8.290 nan 0.000 0.542 396 V N 0.014 119.804 119.914 -0.205 0.000 2.515 396 V HA -0.102 3.935 4.120 -0.138 0.000 0.250 396 V C 2.808 178.821 176.094 -0.135 0.000 1.058 396 V CA 2.451 64.656 62.300 -0.158 0.000 1.064 396 V CB -1.364 30.362 31.823 -0.162 0.000 0.675 396 V HN 0.449 nan 8.190 nan 0.000 0.461 397 T N -1.843 112.623 114.554 -0.148 0.000 3.023 397 T HA 0.100 4.367 4.350 -0.138 0.000 0.266 397 T C 2.006 176.575 174.700 -0.219 0.000 1.093 397 T CA 1.144 63.167 62.100 -0.128 0.000 1.129 397 T CB -0.623 68.094 68.868 -0.252 0.000 0.899 397 T HN 0.620 nan 8.240 nan 0.000 0.491 398 G N 2.260 110.898 108.800 -0.269 0.000 2.440 398 G HA2 -0.105 3.773 3.960 -0.138 0.000 0.218 398 G HA3 -0.105 3.773 3.960 -0.138 0.000 0.218 398 G C 1.435 176.187 174.900 -0.246 0.000 1.154 398 G CA 0.857 45.688 45.100 -0.448 0.000 0.767 398 G HN 0.448 nan 8.290 nan 0.000 0.552 399 I N 1.051 121.535 120.570 -0.143 0.000 2.163 399 I HA -0.133 3.954 4.170 -0.138 0.000 0.243 399 I C 3.031 179.106 176.117 -0.070 0.000 1.085 399 I CA 0.539 61.782 61.300 -0.094 0.000 1.347 399 I CB -1.392 36.566 38.000 -0.070 0.000 1.044 399 I HN 0.039 nan 8.210 nan 0.000 0.408 400 V N 1.112 120.997 119.914 -0.048 0.000 2.252 400 V HA -0.286 3.752 4.120 -0.138 0.000 0.249 400 V C 2.663 178.768 176.094 0.019 0.000 1.056 400 V CA 1.762 64.067 62.300 0.008 0.000 1.022 400 V CB -0.673 31.195 31.823 0.074 0.000 0.641 400 V HN 0.339 nan 8.190 nan 0.000 0.445 401 L N 0.854 122.061 121.223 -0.027 0.000 2.131 401 L HA -0.163 4.095 4.340 -0.138 0.000 0.210 401 L C 2.726 179.606 176.870 0.017 0.000 1.092 401 L CA 1.712 56.544 54.840 -0.013 0.000 0.759 401 L CB -0.803 41.154 42.059 -0.170 0.000 0.903 401 L HN 0.582 nan 8.230 nan 0.000 0.435 402 S N -1.139 114.529 115.700 -0.055 0.000 2.400 402 S HA -0.171 4.217 4.470 -0.138 0.000 0.232 402 S C 1.101 175.746 174.600 0.076 0.000 1.025 402 S CA 0.631 58.843 58.200 0.019 0.000 0.993 402 S CB -0.421 62.746 63.200 -0.054 0.000 0.808 402 S HN 0.353 nan 8.310 nan 0.000 0.478 403 Q N 1.500 121.294 119.800 -0.009 0.000 2.359 403 Q HA 0.482 4.740 4.340 -0.138 0.000 0.249 403 Q C 1.306 177.210 176.000 -0.161 0.000 1.181 403 Q CA 0.447 56.199 55.803 -0.085 0.000 0.897 403 Q CB 0.380 29.078 28.738 -0.066 0.000 1.424 403 Q HN 0.501 nan 8.270 nan 0.000 0.478 404 A N 3.061 125.619 122.820 -0.437 0.000 1.958 404 A HA -0.279 3.959 4.320 -0.138 0.000 0.221 404 A C 2.127 179.516 177.584 -0.325 0.000 1.178 404 A CA 2.269 53.852 52.037 -0.756 0.000 0.642 404 A CB -0.374 17.899 19.000 -1.212 0.000 0.816 404 A HN 0.726 nan 8.150 nan 0.000 0.453 405 S N -0.684 114.882 115.700 -0.223 0.000 2.399 405 S HA -0.086 4.301 4.470 -0.138 0.000 0.231 405 S C 1.607 176.144 174.600 -0.106 0.000 1.022 405 S CA 1.438 59.555 58.200 -0.139 0.000 0.983 405 S CB -0.644 62.487 63.200 -0.115 0.000 0.803 405 S HN 0.305 nan 8.310 nan 0.000 0.480 406 V N 2.002 121.855 119.914 -0.102 0.000 2.725 406 V HA 0.002 4.039 4.120 -0.138 0.000 0.247 406 V C 2.340 178.406 176.094 -0.048 0.000 1.058 406 V CA 1.488 63.720 62.300 -0.113 0.000 1.080 406 V CB -0.786 30.984 31.823 -0.088 0.000 0.713 406 V HN 0.445 nan 8.190 nan 0.000 0.465 407 D N 0.411 120.840 120.400 0.048 0.000 2.218 407 D HA -0.213 4.344 4.640 -0.138 0.000 0.204 407 D C 2.178 178.571 176.300 0.155 0.000 0.976 407 D CA 0.871 54.977 54.000 0.176 0.000 0.853 407 D CB -0.015 40.955 40.800 0.283 0.000 0.939 407 D HN 0.166 nan 8.370 nan 0.000 0.481 408 R N -1.020 119.514 120.500 0.056 0.000 2.103 408 R HA -0.212 4.045 4.340 -0.138 0.000 0.242 408 R C 1.944 178.281 176.300 0.062 0.000 1.142 408 R CA 1.511 57.641 56.100 0.050 0.000 0.960 408 R CB -0.804 29.499 30.300 0.004 0.000 0.858 408 R HN 0.372 nan 8.270 nan 0.000 0.439 409 Y N -1.346 118.877 120.300 -0.129 0.000 2.243 409 Y HA -0.105 4.362 4.550 -0.138 0.000 0.293 409 Y C 1.278 177.105 175.900 -0.123 0.000 1.124 409 Y CA 1.385 59.365 58.100 -0.199 0.000 1.159 409 Y CB -0.074 38.136 38.460 -0.416 0.000 1.008 409 Y HN 0.072 nan 8.280 nan 0.000 0.527 410 Y N -0.928 119.485 120.300 0.189 0.000 2.475 410 Y HA 0.014 4.481 4.550 -0.138 0.000 0.289 410 Y C 0.908 176.866 175.900 0.096 0.000 1.121 410 Y CA 0.595 58.761 58.100 0.111 0.000 1.257 410 Y CB -1.201 37.245 38.460 -0.024 0.000 1.026 410 Y HN 0.099 nan 8.280 nan 0.000 0.555 411 H N 1.517 120.701 119.070 0.190 0.000 3.001 411 H HA 0.001 4.474 4.556 -0.138 0.000 0.334 411 H C 0.573 175.954 175.328 0.088 0.000 1.034 411 H CA 0.561 56.688 56.048 0.130 0.000 1.420 411 H CB 0.029 29.855 29.762 0.107 0.000 1.405 411 H HN 0.210 nan 8.280 nan 0.000 0.593 412 D N 2.537 122.526 120.400 -0.686 0.000 2.870 412 D HA -0.195 4.363 4.640 -0.138 0.000 0.228 412 D C -0.468 175.714 176.300 -0.196 0.000 1.147 412 D CA 1.412 55.144 54.000 -0.445 0.000 0.757 412 D CB -0.886 39.683 40.800 -0.386 0.000 1.091 412 D HN 0.765 nan 8.370 nan 0.000 0.429 413 T N -4.162 110.332 114.554 -0.100 0.000 2.926 413 T HA 0.433 4.700 4.350 -0.138 0.000 0.289 413 T C 1.054 175.735 174.700 -0.031 0.000 1.054 413 T CA -0.747 61.336 62.100 -0.029 0.000 1.015 413 T CB 1.012 69.944 68.868 0.107 0.000 1.167 413 T HN -0.067 nan 8.240 nan 0.000 0.526 414 Y N -0.405 119.854 120.300 -0.068 0.000 2.569 414 Y HA -0.002 4.466 4.550 -0.138 0.000 0.293 414 Y C 1.993 177.824 175.900 -0.116 0.000 1.144 414 Y CA 1.013 59.053 58.100 -0.100 0.000 1.321 414 Y CB -0.503 37.861 38.460 -0.160 0.000 0.982 414 Y HN 0.830 nan 8.280 nan 0.000 0.558 415 Y N -0.971 119.293 120.300 -0.060 0.000 2.242 415 Y HA -0.218 4.249 4.550 -0.138 0.000 0.291 415 Y C 2.167 177.931 175.900 -0.226 0.000 1.137 415 Y CA 1.372 59.342 58.100 -0.216 0.000 1.181 415 Y CB -0.287 37.959 38.460 -0.356 0.000 0.989 415 Y HN -0.101 nan 8.280 nan 0.000 0.527 416 V N -1.118 118.820 119.914 0.039 0.000 2.358 416 V HA -0.276 3.761 4.120 -0.138 0.000 0.246 416 V C 2.266 178.289 176.094 -0.117 0.000 1.047 416 V CA 1.602 63.938 62.300 0.061 0.000 1.035 416 V CB -0.707 31.206 31.823 0.150 0.000 0.658 416 V HN 0.310 nan 8.190 nan 0.000 0.452 417 V N 0.614 120.347 119.914 -0.303 0.000 2.332 417 V HA -0.301 3.736 4.120 -0.138 0.000 0.248 417 V C 2.712 178.411 176.094 -0.659 0.000 1.055 417 V CA 2.163 64.057 62.300 -0.676 0.000 1.038 417 V CB -1.305 30.195 31.823 -0.539 0.000 0.651 417 V HN 0.559 nan 8.190 nan 0.000 0.450 418 A N -0.156 122.374 122.820 -0.483 0.000 1.858 418 A HA -0.295 3.943 4.320 -0.138 0.000 0.216 418 A C 2.126 179.431 177.584 -0.465 0.000 1.190 418 A CA 2.278 53.980 52.037 -0.559 0.000 0.617 418 A CB -0.932 17.372 19.000 -1.161 0.000 0.827 418 A HN 0.766 nan 8.150 nan 0.000 0.443 419 H N 0.178 118.927 119.070 -0.536 0.000 2.265 419 H HA -0.257 4.216 4.556 -0.138 0.000 0.293 419 H C 1.652 176.832 175.328 -0.247 0.000 1.089 419 H CA 2.865 58.706 56.048 -0.344 0.000 1.244 419 H CB -0.679 28.918 29.762 -0.275 0.000 1.355 419 H HN 0.618 nan 8.280 nan 0.000 0.485 420 F N -1.264 118.383 119.950 -0.506 0.000 2.367 420 F HA 0.110 4.555 4.527 -0.138 0.000 0.298 420 F C 2.020 177.439 175.800 -0.635 0.000 1.094 420 F CA 0.928 58.553 58.000 -0.624 0.000 1.409 420 F CB -0.999 37.768 39.000 -0.388 0.000 1.064 420 F HN 0.176 nan 8.300 nan 0.000 0.528 421 H N -1.233 117.318 119.070 -0.866 0.000 2.389 421 H HA -0.062 4.411 4.556 -0.138 0.000 0.299 421 H C 1.641 176.477 175.328 -0.820 0.000 1.081 421 H CA 2.449 57.901 56.048 -0.995 0.000 1.345 421 H CB -0.500 28.112 29.762 -1.916 0.000 1.393 421 H HN 0.317 nan 8.280 nan 0.000 0.520 422 Y N -0.957 118.997 120.300 -0.577 0.000 2.109 422 Y HA -0.197 4.270 4.550 -0.137 0.000 0.285 422 Y C 2.662 178.313 175.900 -0.414 0.000 1.131 422 Y CA 1.333 59.174 58.100 -0.431 0.000 1.121 422 Y CB -0.358 37.884 38.460 -0.363 0.000 0.987 422 Y HN 0.058 nan 8.280 nan 0.000 0.495 423 V N -0.349 119.369 119.914 -0.328 0.000 2.488 423 V HA -0.192 3.846 4.120 -0.138 0.000 0.246 423 V C 1.837 177.811 176.094 -0.199 0.000 1.046 423 V CA 1.748 63.818 62.300 -0.384 0.000 1.053 423 V CB 0.126 31.585 31.823 -0.607 0.000 0.679 423 V HN 0.464 nan 8.190 nan 0.000 0.458 424 M N -1.413 118.033 119.600 -0.257 0.000 2.940 424 M HA 0.038 4.436 4.480 -0.138 0.000 0.248 424 M C 2.313 178.498 176.300 -0.192 0.000 1.379 424 M CA 1.820 56.997 55.300 -0.204 0.000 1.262 424 M CB 0.160 32.597 32.600 -0.271 0.000 1.201 424 M HN 0.351 nan 8.290 nan 0.000 0.553 425 S N 1.806 117.345 115.700 -0.268 0.000 2.348 425 S HA -0.068 4.320 4.470 -0.138 0.000 0.221 425 S C 1.949 176.473 174.600 -0.127 0.000 1.033 425 S CA 1.392 59.449 58.200 -0.240 0.000 1.010 425 S CB -0.563 62.433 63.200 -0.340 0.000 0.891 425 S HN 0.482 nan 8.310 nan 0.000 0.442 426 L N 1.106 122.231 121.223 -0.163 0.000 2.109 426 L HA 0.021 4.279 4.340 -0.138 0.000 0.207 426 L C 2.788 179.694 176.870 0.060 0.000 1.086 426 L CA 0.910 55.729 54.840 -0.036 0.000 0.760 426 L CB -1.240 40.677 42.059 -0.237 0.000 0.910 426 L HN 0.423 nan 8.230 nan 0.000 0.437 427 G N 0.240 109.031 108.800 -0.015 0.000 2.514 427 G HA2 -0.333 3.544 3.960 -0.138 0.000 0.217 427 G HA3 -0.333 3.544 3.960 -0.138 0.000 0.217 427 G C 1.772 176.886 174.900 0.356 0.000 1.198 427 G CA 1.043 46.222 45.100 0.132 0.000 0.780 427 G HN 0.460 nan 8.290 nan 0.000 0.565 428 A N -0.210 122.702 122.820 0.153 0.000 1.877 428 A HA 0.065 4.303 4.320 -0.138 0.000 0.216 428 A C 2.635 180.247 177.584 0.047 0.000 1.186 428 A CA 1.985 54.071 52.037 0.082 0.000 0.620 428 A CB -0.744 18.233 19.000 -0.038 0.000 0.822 428 A HN 0.305 nan 8.150 nan 0.000 0.443 429 V N -1.356 118.571 119.914 0.023 0.000 2.343 429 V HA -0.220 3.817 4.120 -0.138 0.000 0.247 429 V C 2.296 178.298 176.094 -0.152 0.000 1.051 429 V CA 1.969 64.176 62.300 -0.155 0.000 1.036 429 V CB -0.874 30.903 31.823 -0.077 0.000 0.654 429 V HN 0.549 nan 8.190 nan 0.000 0.451 430 F N 1.172 121.142 119.950 0.033 0.000 2.259 430 F HA 0.060 4.504 4.527 -0.138 0.000 0.298 430 F C 2.310 178.173 175.800 0.105 0.000 1.088 430 F CA 1.079 59.217 58.000 0.230 0.000 1.358 430 F CB -1.213 38.095 39.000 0.514 0.000 1.040 430 F HN 0.183 nan 8.300 nan 0.000 0.505 431 G N 0.194 109.140 108.800 0.243 0.000 2.418 431 G HA2 -0.208 3.669 3.960 -0.138 0.000 0.217 431 G HA3 -0.208 3.669 3.960 -0.138 0.000 0.217 431 G C 1.854 176.731 174.900 -0.038 0.000 1.158 431 G CA 0.918 46.031 45.100 0.022 0.000 0.771 431 G HN 0.334 nan 8.290 nan 0.000 0.545 432 I N -0.141 120.393 120.570 -0.060 0.000 2.179 432 I HA -0.124 3.963 4.170 -0.138 0.000 0.242 432 I C 2.448 178.515 176.117 -0.083 0.000 1.088 432 I CA 0.888 62.177 61.300 -0.019 0.000 1.357 432 I CB -0.246 37.639 38.000 -0.190 0.000 1.051 432 I HN 0.034 nan 8.210 nan 0.000 0.409 433 F N 1.006 120.735 119.950 -0.368 0.000 2.171 433 F HA -0.148 4.296 4.527 -0.138 0.000 0.300 433 F C 2.612 178.106 175.800 -0.509 0.000 1.090 433 F CA 0.919 58.480 58.000 -0.732 0.000 1.293 433 F CB -1.354 36.494 39.000 -1.921 0.000 1.013 433 F HN 0.011 nan 8.300 nan 0.000 0.486 434 A N 0.354 123.057 122.820 -0.194 0.000 1.883 434 A HA -0.112 4.125 4.320 -0.138 0.000 0.217 434 A C 2.638 180.142 177.584 -0.134 0.000 1.186 434 A CA 1.987 53.983 52.037 -0.067 0.000 0.624 434 A CB -1.556 17.374 19.000 -0.117 0.000 0.822 434 A HN 0.399 nan 8.150 nan 0.000 0.444 435 G N -0.238 108.409 108.800 -0.255 0.000 2.402 435 G HA2 -0.162 3.716 3.960 -0.138 0.000 0.216 435 G HA3 -0.162 3.716 3.960 -0.138 0.000 0.216 435 G C 1.551 176.431 174.900 -0.032 0.000 1.162 435 G CA 1.065 45.849 45.100 -0.526 0.000 0.777 435 G HN 0.470 nan 8.290 nan 0.000 0.539 436 I N -0.679 120.050 120.570 0.265 0.000 2.179 436 I HA -0.176 3.911 4.170 -0.138 0.000 0.242 436 I C 2.486 178.718 176.117 0.192 0.000 1.088 436 I CA 1.087 62.603 61.300 0.361 0.000 1.357 436 I CB -0.215 37.953 38.000 0.279 0.000 1.051 436 I HN 0.136 nan 8.210 nan 0.000 0.409 437 Y N -0.645 119.770 120.300 0.193 0.000 2.242 437 Y HA -0.246 4.222 4.550 -0.137 0.000 0.291 437 Y C 2.293 178.515 175.900 0.537 0.000 1.137 437 Y CA 1.399 59.567 58.100 0.113 0.000 1.181 437 Y CB -0.615 37.754 38.460 -0.152 0.000 0.989 437 Y HN 0.061 nan 8.280 nan 0.000 0.527 438 F N -1.001 119.171 119.950 0.369 0.000 2.095 438 F HA -0.281 4.163 4.527 -0.138 0.000 0.298 438 F C 1.440 177.669 175.800 0.715 0.000 1.104 438 F CA 1.670 59.894 58.000 0.373 0.000 1.232 438 F CB -0.304 38.463 39.000 -0.389 0.000 0.987 438 F HN 0.082 nan 8.300 nan 0.000 0.475 439 W N -0.986 120.626 121.300 0.519 0.000 2.998 439 W HA 0.245 4.823 4.660 -0.136 0.000 0.336 439 W C 2.023 178.746 176.519 0.339 0.000 1.112 439 W CA -0.380 57.163 57.345 0.329 0.000 1.682 439 W CB -0.734 28.769 29.460 0.071 0.000 1.065 439 W HN 0.015 nan 8.180 nan 0.000 0.570 440 I N 0.552 121.433 120.570 0.518 0.000 2.264 440 I HA -0.199 3.889 4.170 -0.138 0.000 0.248 440 I C 2.305 178.548 176.117 0.209 0.000 1.111 440 I CA 2.171 63.648 61.300 0.295 0.000 1.382 440 I CB -0.525 37.588 38.000 0.188 0.000 1.060 440 I HN -0.078 nan 8.210 nan 0.000 0.418 441 G N 0.602 109.512 108.800 0.183 0.000 2.446 441 G HA2 -0.359 3.518 3.960 -0.138 0.000 0.217 441 G HA3 -0.359 3.518 3.960 -0.138 0.000 0.217 441 G C 1.631 176.620 174.900 0.150 0.000 1.168 441 G CA 1.141 46.168 45.100 -0.121 0.000 0.771 441 G HN 0.290 nan 8.290 nan 0.000 0.551 442 K N 0.433 121.130 120.400 0.496 0.000 2.032 442 K HA 0.035 4.272 4.320 -0.138 0.000 0.209 442 K C 2.510 179.220 176.600 0.183 0.000 1.048 442 K CA 1.445 57.962 56.287 0.383 0.000 0.927 442 K CB -0.415 32.256 32.500 0.285 0.000 0.712 442 K HN 0.374 nan 8.250 nan 0.000 0.441 443 M N -0.299 119.372 119.600 0.118 0.000 2.288 443 M HA -0.046 4.351 4.480 -0.138 0.000 0.266 443 M C 1.923 178.259 176.300 0.060 0.000 1.072 443 M CA 1.694 56.974 55.300 -0.034 0.000 1.132 443 M CB -0.029 32.431 32.600 -0.235 0.000 1.386 443 M HN 0.319 nan 8.290 nan 0.000 0.432 444 S N -1.531 114.208 115.700 0.064 0.000 2.524 444 S HA 0.338 4.726 4.470 -0.138 0.000 0.222 444 S C 1.528 176.143 174.600 0.025 0.000 1.040 444 S CA 0.445 58.675 58.200 0.051 0.000 0.915 444 S CB 0.618 63.837 63.200 0.032 0.000 0.831 444 S HN 0.590 nan 8.310 nan 0.000 0.492 445 G N 1.435 110.244 108.800 0.016 0.000 2.179 445 G HA2 -0.230 3.648 3.960 -0.138 0.000 0.260 445 G HA3 -0.230 3.648 3.960 -0.138 0.000 0.260 445 G C 0.039 174.900 174.900 -0.065 0.000 0.977 445 G CA 0.125 45.216 45.100 -0.015 0.000 0.641 445 G HN 0.618 nan 8.290 nan 0.000 0.533 446 R N -0.485 119.969 120.500 -0.077 0.000 2.686 446 R HA 0.600 4.858 4.340 -0.138 0.000 0.286 446 R C -0.694 175.532 176.300 -0.123 0.000 0.969 446 R CA -0.910 55.126 56.100 -0.107 0.000 0.898 446 R CB 1.624 31.864 30.300 -0.100 0.000 1.183 446 R HN 0.168 nan 8.270 nan 0.000 0.456 447 Q N 1.828 121.533 119.800 -0.159 0.000 2.235 447 Q HA 0.222 4.479 4.340 -0.138 0.000 0.256 447 Q C -1.292 174.670 176.000 -0.062 0.000 0.951 447 Q CA -0.652 55.031 55.803 -0.199 0.000 0.890 447 Q CB 0.916 29.440 28.738 -0.356 0.000 1.279 447 Q HN 0.474 nan 8.270 nan 0.000 0.444 448 Y N 1.635 121.966 120.300 0.052 0.000 2.326 448 Y HA 0.646 5.113 4.550 -0.138 0.000 0.333 448 Y C -2.181 173.789 175.900 0.117 0.000 1.240 448 Y CA -2.755 55.418 58.100 0.122 0.000 1.365 448 Y CB -0.158 38.440 38.460 0.230 0.000 1.289 448 Y HN 0.468 nan 8.280 nan 0.000 0.548 449 P HA 0.064 nan 4.420 nan 0.000 0.276 449 P C -0.086 177.206 177.300 -0.014 0.000 1.253 449 P CA -0.069 63.004 63.100 -0.045 0.000 0.766 449 P CB 1.771 33.348 31.700 -0.206 0.000 0.845 450 E N 4.734 124.951 120.200 0.028 0.000 2.077 450 E HA -0.169 4.099 4.350 -0.138 0.000 0.193 450 E C 1.587 178.305 176.600 0.197 0.000 0.989 450 E CA 1.573 58.084 56.400 0.186 0.000 0.800 450 E CB -0.597 29.192 29.700 0.149 0.000 0.746 450 E HN 0.629 nan 8.360 nan 0.000 0.452 451 W N -0.037 121.365 121.300 0.169 0.000 2.363 451 W HA -0.013 4.565 4.660 -0.137 0.000 0.296 451 W C 1.722 178.378 176.519 0.228 0.000 1.212 451 W CA 1.097 58.536 57.345 0.157 0.000 1.260 451 W CB -0.952 28.574 29.460 0.110 0.000 1.131 451 W HN 0.155 nan 8.180 nan 0.000 0.530 452 A N 2.193 124.524 122.820 -0.814 0.000 1.897 452 A HA 0.093 4.331 4.320 -0.138 0.000 0.215 452 A C 2.410 180.036 177.584 0.070 0.000 1.181 452 A CA 2.106 53.781 52.037 -0.604 0.000 0.620 452 A CB -1.548 16.826 19.000 -1.044 0.000 0.821 452 A HN 0.355 nan 8.150 nan 0.000 0.443 453 G N 0.269 109.113 108.800 0.074 0.000 2.529 453 G HA2 -0.318 3.559 3.960 -0.138 0.000 0.219 453 G HA3 -0.318 3.559 3.960 -0.138 0.000 0.219 453 G C 1.678 176.521 174.900 -0.095 0.000 1.177 453 G CA 1.328 46.377 45.100 -0.085 0.000 0.773 453 G HN 0.586 nan 8.290 nan 0.000 0.573 454 K N -0.467 119.938 120.400 0.007 0.000 2.097 454 K HA 0.055 4.293 4.320 -0.138 0.000 0.205 454 K C 2.385 179.117 176.600 0.220 0.000 1.050 454 K CA 0.806 57.115 56.287 0.038 0.000 0.938 454 K CB -0.297 32.300 32.500 0.161 0.000 0.718 454 K HN 0.256 nan 8.250 nan 0.000 0.442 455 L N 1.275 122.669 121.223 0.285 0.000 2.046 455 L HA -0.206 4.051 4.340 -0.138 0.000 0.208 455 L C 2.326 179.332 176.870 0.227 0.000 1.077 455 L CA 1.842 56.837 54.840 0.258 0.000 0.747 455 L CB -0.751 41.415 42.059 0.179 0.000 0.896 455 L HN 0.298 nan 8.230 nan 0.000 0.432 456 H N -1.753 117.464 119.070 0.245 0.000 2.290 456 H HA -0.290 4.184 4.556 -0.138 0.000 0.298 456 H C 2.195 177.563 175.328 0.068 0.000 1.087 456 H CA 2.024 58.252 56.048 0.299 0.000 1.291 456 H CB -0.266 29.771 29.762 0.458 0.000 1.369 456 H HN 0.424 nan 8.280 nan 0.000 0.492 457 F N 0.532 120.190 119.950 -0.488 0.000 2.065 457 F HA -0.268 4.176 4.527 -0.138 0.000 0.298 457 F C 1.936 177.334 175.800 -0.671 0.000 1.112 457 F CA 2.050 59.301 58.000 -1.248 0.000 1.212 457 F CB -0.814 37.165 39.000 -1.701 0.000 0.975 457 F HN 0.213 nan 8.300 nan 0.000 0.476 458 W N 0.137 121.268 121.300 -0.282 0.000 2.388 458 W HA -0.151 4.427 4.660 -0.137 0.000 0.294 458 W C 2.528 178.973 176.519 -0.124 0.000 1.212 458 W CA 1.133 58.349 57.345 -0.216 0.000 1.271 458 W CB -0.451 28.997 29.460 -0.021 0.000 1.126 458 W HN 0.031 nan 8.180 nan 0.000 0.535 459 M N -0.929 118.759 119.600 0.147 0.000 2.086 459 M HA -0.244 4.153 4.480 -0.138 0.000 0.261 459 M C 2.269 178.645 176.300 0.126 0.000 1.067 459 M CA 1.665 57.045 55.300 0.133 0.000 1.116 459 M CB -0.656 32.022 32.600 0.130 0.000 1.348 459 M HN 0.013 nan 8.290 nan 0.000 0.407 460 M N 0.046 119.710 119.600 0.106 0.000 2.117 460 M HA -0.165 4.232 4.480 -0.138 0.000 0.262 460 M C 1.903 178.295 176.300 0.155 0.000 1.065 460 M CA 1.839 57.244 55.300 0.175 0.000 1.114 460 M CB -0.582 32.149 32.600 0.217 0.000 1.361 460 M HN 0.218 nan 8.290 nan 0.000 0.408 461 F N -0.611 119.207 119.950 -0.221 0.000 2.146 461 F HA -0.147 4.297 4.527 -0.138 0.000 0.298 461 F C 1.772 177.564 175.800 -0.013 0.000 1.096 461 F CA 1.542 59.435 58.000 -0.178 0.000 1.275 461 F CB -0.153 38.391 39.000 -0.760 0.000 1.008 461 F HN -0.025 nan 8.300 nan 0.000 0.480 462 V N 0.057 120.002 119.914 0.052 0.000 2.323 462 V HA -0.164 3.873 4.120 -0.138 0.000 0.244 462 V C 2.736 178.811 176.094 -0.030 0.000 1.041 462 V CA 1.821 64.128 62.300 0.012 0.000 1.025 462 V CB -1.470 30.421 31.823 0.113 0.000 0.656 462 V HN 0.517 nan 8.190 nan 0.000 0.451 463 G N -0.094 108.720 108.800 0.022 0.000 2.476 463 G HA2 -0.270 3.607 3.960 -0.138 0.000 0.218 463 G HA3 -0.270 3.607 3.960 -0.138 0.000 0.218 463 G C 1.765 176.636 174.900 -0.048 0.000 1.164 463 G CA 1.209 46.316 45.100 0.012 0.000 0.768 463 G HN 0.606 nan 8.290 nan 0.000 0.560 464 A N 0.864 123.683 122.820 -0.002 0.000 1.933 464 A HA -0.065 4.172 4.320 -0.138 0.000 0.218 464 A C 2.288 179.819 177.584 -0.090 0.000 1.175 464 A CA 1.742 53.784 52.037 0.010 0.000 0.628 464 A CB -0.400 18.682 19.000 0.136 0.000 0.814 464 A HN 0.375 nan 8.150 nan 0.000 0.444 465 N N 0.052 118.667 118.700 -0.142 0.000 2.142 465 N HA -0.059 4.598 4.740 -0.138 0.000 0.186 465 N C 1.729 177.245 175.510 0.009 0.000 1.023 465 N CA 1.230 54.255 53.050 -0.041 0.000 0.852 465 N CB -0.346 38.060 38.487 -0.135 0.000 0.998 465 N HN 0.475 nan 8.380 nan 0.000 0.424 466 L N 0.879 122.068 121.223 -0.056 0.000 2.083 466 L HA -0.152 4.106 4.340 -0.138 0.000 0.209 466 L C 2.239 179.020 176.870 -0.149 0.000 1.083 466 L CA 1.049 55.861 54.840 -0.047 0.000 0.752 466 L CB -0.646 41.383 42.059 -0.049 0.000 0.899 466 L HN 0.167 nan 8.230 nan 0.000 0.433 467 T N -0.557 113.802 114.554 -0.326 0.000 2.701 467 T HA -0.126 4.142 4.350 -0.138 0.000 0.263 467 T C 1.436 175.706 174.700 -0.715 0.000 1.040 467 T CA 1.558 63.250 62.100 -0.680 0.000 1.147 467 T CB -0.221 67.952 68.868 -1.158 0.000 0.865 467 T HN 0.131 nan 8.240 nan 0.000 0.426 468 F N -0.661 119.164 119.950 -0.208 0.000 2.505 468 F HA 0.381 4.825 4.527 -0.138 0.000 0.289 468 F C 1.768 177.498 175.800 -0.118 0.000 1.101 468 F CA -1.000 56.847 58.000 -0.254 0.000 1.446 468 F CB -0.642 38.081 39.000 -0.461 0.000 1.123 468 F HN 0.033 nan 8.300 nan 0.000 0.564 469 F N 2.293 122.315 119.950 0.119 0.000 2.126 469 F HA -0.089 4.355 4.527 -0.138 0.000 0.299 469 F C -0.733 174.818 175.800 -0.415 0.000 1.096 469 F CA 1.462 59.486 58.000 0.040 0.000 1.255 469 F CB -1.486 37.507 39.000 -0.012 0.000 0.997 469 F HN -0.126 nan 8.300 nan 0.000 0.479 470 P HA -0.174 nan 4.420 nan 0.000 0.222 470 P C 1.059 178.100 177.300 -0.433 0.000 1.147 470 P CA 1.509 64.300 63.100 -0.515 0.000 0.790 470 P CB -0.173 31.560 31.700 0.055 0.000 0.780 471 Q N -1.680 117.906 119.800 -0.357 0.000 2.224 471 Q HA -0.183 4.074 4.340 -0.138 0.000 0.203 471 Q C 1.779 177.587 176.000 -0.321 0.000 0.970 471 Q CA 1.116 56.759 55.803 -0.267 0.000 0.865 471 Q CB -0.657 28.002 28.738 -0.132 0.000 0.922 471 Q HN 0.522 nan 8.270 nan 0.000 0.445 472 H N -0.645 118.114 119.070 -0.518 0.000 2.352 472 H HA -0.149 4.324 4.556 -0.138 0.000 0.299 472 H C 1.462 176.730 175.328 -0.101 0.000 1.097 472 H CA 1.586 57.347 56.048 -0.478 0.000 1.311 472 H CB -0.021 29.207 29.762 -0.890 0.000 1.377 472 H HN 0.202 nan 8.280 nan 0.000 0.504 473 F N 0.246 120.145 119.950 -0.085 0.000 2.146 473 F HA -0.087 4.357 4.527 -0.137 0.000 0.298 473 F C 2.213 178.078 175.800 0.108 0.000 1.096 473 F CA 0.722 58.682 58.000 -0.066 0.000 1.275 473 F CB -1.054 37.690 39.000 -0.426 0.000 1.008 473 F HN 0.076 nan 8.300 nan 0.000 0.480 474 L N -0.191 121.179 121.223 0.245 0.000 2.042 474 L HA -0.159 4.098 4.340 -0.138 0.000 0.210 474 L C 2.762 179.743 176.870 0.185 0.000 1.076 474 L CA 1.548 56.494 54.840 0.177 0.000 0.749 474 L CB -1.424 40.562 42.059 -0.121 0.000 0.893 474 L HN 0.273 nan 8.230 nan 0.000 0.432 475 G N -0.398 108.540 108.800 0.231 0.000 2.402 475 G HA2 -0.210 3.668 3.960 -0.138 0.000 0.216 475 G HA3 -0.210 3.668 3.960 -0.138 0.000 0.216 475 G C 1.721 176.919 174.900 0.497 0.000 1.162 475 G CA 0.363 45.663 45.100 0.334 0.000 0.777 475 G HN 0.263 nan 8.290 nan 0.000 0.539 476 R N -0.219 120.593 120.500 0.520 0.000 2.127 476 R HA -0.024 4.233 4.340 -0.138 0.000 0.238 476 R C 2.469 179.048 176.300 0.465 0.000 1.134 476 R CA 1.146 57.541 56.100 0.491 0.000 0.975 476 R CB -0.117 30.398 30.300 0.358 0.000 0.865 476 R HN 0.273 nan 8.270 nan 0.000 0.447 477 Q N -0.624 119.446 119.800 0.449 0.000 2.444 477 Q HA 0.054 4.311 4.340 -0.138 0.000 0.206 477 Q C 0.737 177.061 176.000 0.540 0.000 0.948 477 Q CA 0.896 56.980 55.803 0.468 0.000 0.946 477 Q CB 1.201 30.250 28.738 0.517 0.000 1.027 477 Q HN 0.608 nan 8.270 nan 0.000 0.513 478 G N 1.504 110.555 108.800 0.418 0.000 2.130 478 G HA2 -0.261 3.616 3.960 -0.138 0.000 0.216 478 G HA3 -0.261 3.616 3.960 -0.138 0.000 0.216 478 G C 0.052 174.992 174.900 0.065 0.000 0.999 478 G CA 0.245 45.461 45.100 0.194 0.000 0.686 478 G HN 0.335 nan 8.290 nan 0.000 0.515 479 M N 1.597 121.069 119.600 -0.214 0.000 2.251 479 M HA 0.349 4.746 4.480 -0.138 0.000 0.346 479 M C -1.974 174.134 176.300 -0.320 0.000 1.499 479 M CA -1.399 53.475 55.300 -0.710 0.000 1.128 479 M CB 0.573 32.458 32.600 -1.192 0.000 1.809 479 M HN 0.014 nan 8.290 nan 0.000 0.464 480 P HA 0.175 nan 4.420 nan 0.000 0.274 480 P C -1.043 176.051 177.300 -0.344 0.000 1.237 480 P CA -0.159 62.650 63.100 -0.484 0.000 0.793 480 P CB 0.506 31.673 31.700 -0.890 0.000 0.977 481 R N 1.337 121.691 120.500 -0.243 0.000 2.679 481 R HA 0.250 4.508 4.340 -0.138 0.000 0.269 481 R C 0.506 176.853 176.300 0.079 0.000 1.076 481 R CA -0.145 55.858 56.100 -0.162 0.000 1.160 481 R CB -0.007 30.205 30.300 -0.146 0.000 1.054 481 R HN 0.448 nan 8.270 nan 0.000 0.507 482 R N -0.236 120.439 120.500 0.291 0.000 3.656 482 R HA -0.191 4.067 4.340 -0.138 0.000 0.297 482 R C -1.242 175.429 176.300 0.619 0.000 1.166 482 R CA 0.609 57.017 56.100 0.513 0.000 0.799 482 R CB -1.664 28.838 30.300 0.336 0.000 1.285 482 R HN 0.410 nan 8.270 nan 0.000 0.477 483 Y N -0.067 120.310 120.300 0.128 0.000 2.331 483 Y HA 0.280 4.747 4.550 -0.138 0.000 0.338 483 Y C 1.450 176.858 175.900 -0.821 0.000 0.992 483 Y CA -1.629 56.364 58.100 -0.178 0.000 1.121 483 Y CB 1.014 39.444 38.460 -0.050 0.000 1.184 483 Y HN 0.074 nan 8.280 nan 0.000 0.469 484 I N 1.138 121.186 120.570 -0.870 0.000 2.493 484 I HA -0.145 3.942 4.170 -0.138 0.000 0.254 484 I C -0.051 175.701 176.117 -0.608 0.000 1.160 484 I CA 1.594 62.240 61.300 -1.089 0.000 1.445 484 I CB 0.295 38.050 38.000 -0.410 0.000 1.086 484 I HN 0.571 nan 8.210 nan 0.000 0.433 485 D N -1.526 118.672 120.400 -0.337 0.000 2.602 485 D HA 0.364 4.921 4.640 -0.138 0.000 0.236 485 D C -1.598 174.685 176.300 -0.029 0.000 1.209 485 D CA -0.342 53.498 54.000 -0.266 0.000 0.831 485 D CB 1.561 42.206 40.800 -0.259 0.000 1.478 485 D HN 0.099 nan 8.370 nan 0.000 0.438 486 Y N -1.833 118.493 120.300 0.043 0.000 2.571 486 Y HA 0.692 5.159 4.550 -0.138 0.000 0.341 486 Y C -2.776 173.256 175.900 0.220 0.000 1.076 486 Y CA -2.390 55.824 58.100 0.190 0.000 1.029 486 Y CB 0.352 38.907 38.460 0.158 0.000 1.308 486 Y HN 0.079 nan 8.280 nan 0.000 0.461 487 P HA -0.002 nan 4.420 nan 0.000 0.264 487 P C 0.602 178.062 177.300 0.267 0.000 1.179 487 P CA 0.381 63.645 63.100 0.273 0.000 0.763 487 P CB 0.853 32.672 31.700 0.199 0.000 0.806 488 E N 2.543 122.801 120.200 0.095 0.000 2.136 488 E HA -0.311 3.957 4.350 -0.138 0.000 0.202 488 E C 1.843 178.481 176.600 0.063 0.000 1.019 488 E CA 1.729 58.171 56.400 0.070 0.000 0.819 488 E CB -0.302 29.397 29.700 -0.002 0.000 0.739 488 E HN 0.563 nan 8.360 nan 0.000 0.458 489 A N -0.148 122.629 122.820 -0.072 0.000 2.076 489 A HA -0.161 4.076 4.320 -0.138 0.000 0.220 489 A C 1.478 178.970 177.584 -0.154 0.000 1.160 489 A CA 1.018 52.949 52.037 -0.178 0.000 0.653 489 A CB -0.536 18.272 19.000 -0.319 0.000 0.801 489 A HN 0.259 nan 8.150 nan 0.000 0.455 490 F N -0.595 119.427 119.950 0.119 0.000 2.797 490 F HA 0.295 4.739 4.527 -0.137 0.000 0.302 490 F C 2.279 178.046 175.800 -0.055 0.000 1.130 490 F CA -0.156 57.845 58.000 0.002 0.000 1.387 490 F CB -0.475 38.425 39.000 -0.166 0.000 1.107 490 F HN 0.245 nan 8.300 nan 0.000 0.577 491 A N 0.041 123.005 122.820 0.239 0.000 1.883 491 A HA -0.193 4.045 4.320 -0.138 0.000 0.217 491 A C 2.356 179.985 177.584 0.075 0.000 1.186 491 A CA 2.456 54.634 52.037 0.236 0.000 0.624 491 A CB -1.182 17.913 19.000 0.158 0.000 0.822 491 A HN 0.309 nan 8.150 nan 0.000 0.444 492 T N -1.122 113.381 114.554 -0.085 0.000 2.622 492 T HA -0.238 4.029 4.350 -0.138 0.000 0.266 492 T C 1.563 176.145 174.700 -0.198 0.000 1.047 492 T CA 1.760 63.688 62.100 -0.286 0.000 1.159 492 T CB -0.443 68.040 68.868 -0.642 0.000 0.863 492 T HN 0.747 nan 8.240 nan 0.000 0.422 493 W N 1.649 123.024 121.300 0.124 0.000 2.467 493 W HA 0.070 4.647 4.660 -0.138 0.000 0.275 493 W C 2.525 179.037 176.519 -0.012 0.000 1.239 493 W CA -0.389 57.027 57.345 0.118 0.000 1.266 493 W CB -0.343 29.243 29.460 0.210 0.000 1.112 493 W HN 0.194 nan 8.180 nan 0.000 0.576 494 N N 0.379 119.129 118.700 0.083 0.000 2.120 494 N HA -0.203 4.454 4.740 -0.138 0.000 0.188 494 N C 1.529 177.051 175.510 0.020 0.000 1.024 494 N CA 1.536 54.535 53.050 -0.085 0.000 0.852 494 N CB -0.780 37.532 38.487 -0.292 0.000 1.003 494 N HN 0.145 nan 8.380 nan 0.000 0.424 495 F N 1.929 121.863 119.950 -0.027 0.000 2.102 495 F HA -0.147 4.297 4.527 -0.137 0.000 0.298 495 F C 2.268 178.044 175.800 -0.040 0.000 1.105 495 F CA 0.961 58.949 58.000 -0.020 0.000 1.239 495 F CB -0.362 38.631 39.000 -0.013 0.000 0.991 495 F HN -0.245 nan 8.300 nan 0.000 0.474 496 V N -0.670 119.325 119.914 0.136 0.000 2.295 496 V HA -0.311 3.726 4.120 -0.138 0.000 0.246 496 V C 2.631 178.675 176.094 -0.085 0.000 1.049 496 V CA 2.025 64.375 62.300 0.083 0.000 1.024 496 V CB -1.157 30.879 31.823 0.355 0.000 0.648 496 V HN 0.501 nan 8.190 nan 0.000 0.447 497 S N -0.266 115.384 115.700 -0.084 0.000 2.365 497 S HA -0.246 4.141 4.470 -0.138 0.000 0.225 497 S C 2.235 176.575 174.600 -0.434 0.000 1.039 497 S CA 2.289 60.334 58.200 -0.257 0.000 1.033 497 S CB -0.346 62.699 63.200 -0.258 0.000 0.887 497 S HN 0.632 nan 8.310 nan 0.000 0.447 498 S N 1.313 116.722 115.700 -0.484 0.000 2.368 498 S HA 0.055 4.443 4.470 -0.138 0.000 0.225 498 S C 1.794 175.666 174.600 -1.214 0.000 1.030 498 S CA 1.238 58.938 58.200 -0.832 0.000 0.999 498 S CB -0.456 62.351 63.200 -0.655 0.000 0.844 498 S HN 0.464 nan 8.310 nan 0.000 0.459 499 L N 0.964 121.736 121.223 -0.752 0.000 2.046 499 L HA -0.094 4.164 4.340 -0.138 0.000 0.208 499 L C 2.782 179.466 176.870 -0.309 0.000 1.077 499 L CA 1.244 55.812 54.840 -0.454 0.000 0.747 499 L CB -1.233 40.645 42.059 -0.302 0.000 0.896 499 L HN 0.423 nan 8.230 nan 0.000 0.432 500 G N -0.251 108.364 108.800 -0.307 0.000 2.440 500 G HA2 -0.293 3.585 3.960 -0.138 0.000 0.218 500 G HA3 -0.293 3.585 3.960 -0.138 0.000 0.218 500 G C 1.754 176.507 174.900 -0.244 0.000 1.154 500 G CA 0.888 45.848 45.100 -0.233 0.000 0.767 500 G HN 0.483 nan 8.290 nan 0.000 0.552 501 A N 0.267 122.838 122.820 -0.415 0.000 1.972 501 A HA 0.159 4.397 4.320 -0.138 0.000 0.219 501 A C 2.122 179.698 177.584 -0.014 0.000 1.169 501 A CA 1.412 53.265 52.037 -0.307 0.000 0.635 501 A CB -0.434 18.299 19.000 -0.445 0.000 0.810 501 A HN 0.270 nan 8.150 nan 0.000 0.446 502 F N -0.734 119.210 119.950 -0.010 0.000 2.206 502 F HA -0.017 4.427 4.527 -0.138 0.000 0.298 502 F C 1.973 177.863 175.800 0.149 0.000 1.090 502 F CA 0.598 58.650 58.000 0.086 0.000 1.323 502 F CB -1.087 37.929 39.000 0.025 0.000 1.028 502 F HN 0.253 nan 8.300 nan 0.000 0.492 503 L N -0.117 121.249 121.223 0.238 0.000 2.056 503 L HA -0.143 4.114 4.340 -0.138 0.000 0.207 503 L C 2.343 179.338 176.870 0.208 0.000 1.078 503 L CA 1.734 56.682 54.840 0.181 0.000 0.749 503 L CB -1.161 40.959 42.059 0.101 0.000 0.901 503 L HN -0.014 nan 8.230 nan 0.000 0.433 504 S N -0.462 115.353 115.700 0.192 0.000 2.370 504 S HA -0.215 4.172 4.470 -0.138 0.000 0.226 504 S C 1.802 176.632 174.600 0.382 0.000 1.033 504 S CA 1.632 59.985 58.200 0.254 0.000 1.011 504 S CB -0.767 62.545 63.200 0.186 0.000 0.852 504 S HN 0.525 nan 8.310 nan 0.000 0.457 505 F N 2.802 122.887 119.950 0.226 0.000 2.069 505 F HA -0.128 4.316 4.527 -0.139 0.000 0.298 505 F C 2.456 178.442 175.800 0.310 0.000 1.113 505 F CA 0.851 59.019 58.000 0.281 0.000 1.214 505 F CB -1.160 37.989 39.000 0.249 0.000 0.978 505 F HN 0.173 nan 8.300 nan 0.000 0.474 506 A N -0.069 122.867 122.820 0.192 0.000 1.903 506 A HA -0.322 3.916 4.320 -0.138 0.000 0.219 506 A C 2.430 180.104 177.584 0.149 0.000 1.191 506 A CA 2.995 55.082 52.037 0.084 0.000 0.638 506 A CB -1.623 17.457 19.000 0.134 0.000 0.823 506 A HN 0.573 nan 8.150 nan 0.000 0.451 507 S N -1.758 114.090 115.700 0.246 0.000 2.399 507 S HA -0.146 4.241 4.470 -0.138 0.000 0.231 507 S C 1.813 176.634 174.600 0.367 0.000 1.022 507 S CA 1.474 59.878 58.200 0.340 0.000 0.983 507 S CB -0.602 62.835 63.200 0.395 0.000 0.803 507 S HN 0.520 nan 8.310 nan 0.000 0.480 508 F N 2.156 122.226 119.950 0.199 0.000 2.163 508 F HA 0.276 4.719 4.527 -0.139 0.000 0.297 508 F C 1.907 177.783 175.800 0.126 0.000 1.094 508 F CA 0.744 58.865 58.000 0.202 0.000 1.290 508 F CB -0.354 38.819 39.000 0.289 0.000 1.017 508 F HN 0.146 nan 8.300 nan 0.000 0.483 509 L N -1.137 120.059 121.223 -0.046 0.000 2.083 509 L HA -0.226 4.032 4.340 -0.138 0.000 0.209 509 L C 2.406 179.220 176.870 -0.094 0.000 1.083 509 L CA 1.369 56.105 54.840 -0.173 0.000 0.752 509 L CB -0.917 40.990 42.059 -0.253 0.000 0.899 509 L HN 0.193 nan 8.230 nan 0.000 0.433 510 F N 0.580 120.458 119.950 -0.120 0.000 2.102 510 F HA -0.302 4.143 4.527 -0.137 0.000 0.298 510 F C 2.402 178.095 175.800 -0.178 0.000 1.105 510 F CA 1.382 59.324 58.000 -0.097 0.000 1.239 510 F CB -0.530 38.461 39.000 -0.016 0.000 0.991 510 F HN 0.004 nan 8.300 nan 0.000 0.474 511 F N 0.992 120.654 119.950 -0.479 0.000 2.087 511 F HA -0.289 4.155 4.527 -0.139 0.000 0.299 511 F C 1.924 177.410 175.800 -0.524 0.000 1.100 511 F CA 2.132 59.692 58.000 -0.733 0.000 1.226 511 F CB -0.827 37.538 39.000 -1.059 0.000 0.983 511 F HN 0.021 nan 8.300 nan 0.000 0.479 512 L N -0.059 120.783 121.223 -0.634 0.000 2.083 512 L HA -0.135 4.122 4.340 -0.138 0.000 0.209 512 L C 2.862 179.491 176.870 -0.402 0.000 1.083 512 L CA 1.229 55.720 54.840 -0.582 0.000 0.752 512 L CB -1.669 40.165 42.059 -0.376 0.000 0.899 512 L HN 0.386 nan 8.230 nan 0.000 0.433 513 G N -0.150 108.438 108.800 -0.353 0.000 2.446 513 G HA2 -0.230 3.647 3.960 -0.138 0.000 0.217 513 G HA3 -0.230 3.647 3.960 -0.138 0.000 0.217 513 G C 1.597 176.342 174.900 -0.259 0.000 1.168 513 G CA 1.036 45.985 45.100 -0.252 0.000 0.771 513 G HN 0.193 nan 8.290 nan 0.000 0.551 514 V N 1.461 121.060 119.914 -0.524 0.000 2.332 514 V HA -0.161 3.876 4.120 -0.138 0.000 0.248 514 V C 2.806 178.746 176.094 -0.257 0.000 1.055 514 V CA 1.271 63.313 62.300 -0.430 0.000 1.038 514 V CB -0.323 31.205 31.823 -0.492 0.000 0.651 514 V HN 0.303 nan 8.190 nan 0.000 0.450 515 I N -0.743 119.556 120.570 -0.453 0.000 2.252 515 I HA -0.204 3.884 4.170 -0.138 0.000 0.245 515 I C 2.332 178.376 176.117 -0.123 0.000 1.102 515 I CA 1.792 62.876 61.300 -0.360 0.000 1.385 515 I CB -1.087 36.563 38.000 -0.584 0.000 1.064 515 I HN 0.362 nan 8.210 nan 0.000 0.414 516 F N 1.408 121.239 119.950 -0.198 0.000 2.102 516 F HA -0.313 4.130 4.527 -0.139 0.000 0.298 516 F C 2.800 178.560 175.800 -0.067 0.000 1.105 516 F CA 1.653 59.587 58.000 -0.109 0.000 1.239 516 F CB -0.811 38.127 39.000 -0.104 0.000 0.991 516 F HN 0.039 nan 8.300 nan 0.000 0.474 517 Y N 1.165 121.425 120.300 -0.067 0.000 2.081 517 Y HA -0.322 4.145 4.550 -0.138 0.000 0.280 517 Y C 2.533 178.327 175.900 -0.176 0.000 1.163 517 Y CA 2.753 60.779 58.100 -0.124 0.000 1.135 517 Y CB -1.044 37.381 38.460 -0.058 0.000 0.970 517 Y HN 0.090 nan 8.280 nan 0.000 0.498 518 T N 1.307 115.860 114.554 -0.001 0.000 2.665 518 T HA -0.224 4.043 4.350 -0.138 0.000 0.268 518 T C 1.929 176.513 174.700 -0.194 0.000 1.035 518 T CA 2.015 64.082 62.100 -0.054 0.000 1.151 518 T CB -0.558 68.334 68.868 0.041 0.000 0.862 518 T HN 0.348 nan 8.240 nan 0.000 0.438 519 L N 0.983 122.081 121.223 -0.209 0.000 2.313 519 L HA -0.011 4.247 4.340 -0.138 0.000 0.214 519 L C 2.886 179.582 176.870 -0.290 0.000 1.119 519 L CA 1.312 56.036 54.840 -0.193 0.000 0.809 519 L CB -0.749 41.242 42.059 -0.114 0.000 0.933 519 L HN 0.472 nan 8.230 nan 0.000 0.449 520 T N -2.397 111.881 114.554 -0.459 0.000 3.033 520 T HA -0.019 4.248 4.350 -0.138 0.000 0.248 520 T C 1.507 175.964 174.700 -0.405 0.000 1.040 520 T CA 0.111 61.925 62.100 -0.476 0.000 1.133 520 T CB 0.088 68.530 68.868 -0.710 0.000 0.895 520 T HN 0.441 nan 8.240 nan 0.000 0.465 521 R N 0.724 120.905 120.500 -0.531 0.000 2.563 521 R HA 0.449 4.706 4.340 -0.138 0.000 0.443 521 R C 0.724 176.670 176.300 -0.590 0.000 0.956 521 R CA -0.625 55.166 56.100 -0.515 0.000 1.141 521 R CB -0.065 29.948 30.300 -0.478 0.000 1.553 521 R HN 0.255 nan 8.270 nan 0.000 0.577 522 G N 1.160 109.669 108.800 -0.485 0.000 2.544 522 G HA2 0.414 4.291 3.960 -0.138 0.000 0.242 522 G HA3 0.414 4.291 3.960 -0.138 0.000 0.242 522 G C 0.137 174.955 174.900 -0.136 0.000 1.247 522 G CA -0.116 44.837 45.100 -0.245 0.000 0.840 522 G HN 0.411 nan 8.290 nan 0.000 0.578 523 A N 1.476 124.262 122.820 -0.057 0.000 2.567 523 A HA 0.254 4.491 4.320 -0.138 0.000 0.240 523 A C 1.112 178.638 177.584 -0.098 0.000 1.053 523 A CA 0.019 52.019 52.037 -0.062 0.000 0.755 523 A CB -0.033 18.939 19.000 -0.047 0.000 0.978 523 A HN 0.865 nan 8.150 nan 0.000 0.507 524 R N 2.561 123.011 120.500 -0.083 0.000 2.522 524 R HA 0.261 4.518 4.340 -0.138 0.000 0.284 524 R C -0.637 175.605 176.300 -0.097 0.000 1.032 524 R CA -0.149 55.901 56.100 -0.082 0.000 1.049 524 R CB 0.128 30.392 30.300 -0.059 0.000 0.956 524 R HN 0.472 nan 8.270 nan 0.000 0.422 525 V N 4.938 124.784 119.914 -0.113 0.000 2.530 525 V HA 0.076 4.113 4.120 -0.138 0.000 0.282 525 V C 1.282 177.351 176.094 -0.042 0.000 1.048 525 V CA 0.381 62.605 62.300 -0.126 0.000 0.997 525 V CB 1.329 33.044 31.823 -0.179 0.000 0.987 525 V HN 1.103 nan 8.190 nan 0.000 0.477 526 T N 0.918 115.464 114.554 -0.014 0.000 2.955 526 T HA 0.404 4.671 4.350 -0.138 0.000 0.251 526 T C 0.592 175.320 174.700 0.047 0.000 1.002 526 T CA 0.507 62.614 62.100 0.012 0.000 0.970 526 T CB 0.435 69.305 68.868 0.003 0.000 1.091 526 T HN 0.759 nan 8.240 nan 0.000 0.495 527 A N 1.544 124.414 122.820 0.082 0.000 2.303 527 A HA 0.661 4.899 4.320 -0.138 0.000 0.317 527 A C 0.873 178.563 177.584 0.177 0.000 1.149 527 A CA -0.714 51.390 52.037 0.112 0.000 0.822 527 A CB 0.610 19.674 19.000 0.106 0.000 1.131 527 A HN 0.147 nan 8.150 nan 0.000 0.493 528 N N 0.845 119.632 118.700 0.145 0.000 2.084 528 N HA -0.100 4.557 4.740 -0.138 0.000 0.190 528 N C 0.197 175.863 175.510 0.261 0.000 1.030 528 N CA 1.400 54.557 53.050 0.177 0.000 0.849 528 N CB -0.079 38.487 38.487 0.132 0.000 1.012 528 N HN 0.680 nan 8.380 nan 0.000 0.423 529 N N 0.293 119.097 118.700 0.173 0.000 2.626 529 N HA 0.023 4.680 4.740 -0.138 0.000 0.242 529 N C -0.596 174.846 175.510 -0.114 0.000 1.005 529 N CA -0.402 52.679 53.050 0.052 0.000 0.905 529 N CB 0.199 38.714 38.487 0.047 0.000 1.128 529 N HN 0.207 nan 8.380 nan 0.000 0.512 530 Y N 0.951 121.155 120.300 -0.160 0.000 2.461 530 Y HA 0.387 4.854 4.550 -0.138 0.000 0.277 530 Y C 0.763 176.414 175.900 -0.414 0.000 1.182 530 Y CA -0.803 57.118 58.100 -0.299 0.000 1.276 530 Y CB -0.262 37.978 38.460 -0.366 0.000 1.087 530 Y HN 0.327 nan 8.280 nan 0.000 0.519 531 W N 2.024 123.098 121.300 -0.376 0.000 3.815 531 W HA 0.228 4.805 4.660 -0.138 0.000 0.264 531 W C 0.051 176.426 176.519 -0.240 0.000 2.249 531 W CA 0.153 57.296 57.345 -0.336 0.000 1.949 531 W CB -0.081 28.949 29.460 -0.716 0.000 1.666 531 W HN 0.076 nan 8.180 nan 0.000 0.483 532 N N -1.262 117.413 118.700 -0.042 0.000 3.116 532 N HA 0.035 4.692 4.740 -0.138 0.000 0.244 532 N C -0.019 175.427 175.510 -0.105 0.000 1.485 532 N CA -0.308 52.720 53.050 -0.037 0.000 0.884 532 N CB 0.594 39.099 38.487 0.029 0.000 1.415 532 N HN 0.297 nan 8.380 nan 0.000 0.524 533 E N -1.216 118.925 120.200 -0.099 0.000 2.267 533 E HA -0.275 3.993 4.350 -0.138 0.000 0.197 533 E C 0.240 176.672 176.600 -0.279 0.000 0.998 533 E CA 1.223 57.507 56.400 -0.193 0.000 0.830 533 E CB -0.530 29.019 29.700 -0.252 0.000 0.751 533 E HN 0.588 nan 8.360 nan 0.000 0.491 534 H N 0.798 119.802 119.070 -0.109 0.000 2.555 534 H HA 0.235 4.709 4.556 -0.138 0.000 0.269 534 H C 0.395 175.634 175.328 -0.149 0.000 0.988 534 H CA 0.655 56.636 56.048 -0.113 0.000 1.178 534 H CB 0.191 29.883 29.762 -0.116 0.000 1.373 534 H HN 0.205 nan 8.280 nan 0.000 0.588 535 A N 2.462 125.188 122.820 -0.157 0.000 2.666 535 A HA 0.088 4.325 4.320 -0.138 0.000 0.312 535 A C 0.137 177.701 177.584 -0.033 0.000 1.471 535 A CA -0.482 51.412 52.037 -0.240 0.000 1.134 535 A CB -0.325 18.161 19.000 -0.857 0.000 1.129 535 A HN 0.311 nan 8.150 nan 0.000 0.539 536 D N 1.178 121.653 120.400 0.124 0.000 2.501 536 D HA 0.070 4.627 4.640 -0.138 0.000 0.224 536 D C 0.501 176.932 176.300 0.218 0.000 1.202 536 D CA 0.326 54.407 54.000 0.134 0.000 0.829 536 D CB -0.471 40.349 40.800 0.033 0.000 1.023 536 D HN 0.382 nan 8.370 nan 0.000 0.499 537 T N -2.704 112.083 114.554 0.388 0.000 2.912 537 T HA 0.403 4.670 4.350 -0.138 0.000 0.280 537 T C 1.550 176.488 174.700 0.397 0.000 0.989 537 T CA -0.862 61.450 62.100 0.353 0.000 0.995 537 T CB 1.283 70.362 68.868 0.352 0.000 1.077 537 T HN -0.043 nan 8.240 nan 0.000 0.531 538 L N 0.807 122.239 121.223 0.349 0.000 2.191 538 L HA -0.077 4.180 4.340 -0.138 0.000 0.212 538 L C 3.042 180.089 176.870 0.294 0.000 1.103 538 L CA 1.407 56.448 54.840 0.334 0.000 0.769 538 L CB -0.605 41.668 42.059 0.357 0.000 0.908 538 L HN 0.853 nan 8.230 nan 0.000 0.438 539 E N 0.103 120.426 120.200 0.205 0.000 2.204 539 E HA -0.253 4.015 4.350 -0.138 0.000 0.194 539 E C 1.619 178.106 176.600 -0.187 0.000 0.989 539 E CA 1.231 57.609 56.400 -0.037 0.000 0.824 539 E CB -0.557 29.092 29.700 -0.085 0.000 0.756 539 E HN 0.612 nan 8.360 nan 0.000 0.477 540 W N 2.171 123.604 121.300 0.222 0.000 3.077 540 W HA 0.032 4.611 4.660 -0.136 0.000 0.245 540 W C 1.906 178.474 176.519 0.082 0.000 1.316 540 W CA 0.972 58.381 57.345 0.107 0.000 1.537 540 W CB 0.148 29.652 29.460 0.074 0.000 1.131 540 W HN 0.151 nan 8.180 nan 0.000 0.695 541 T N -2.502 112.196 114.554 0.240 0.000 3.086 541 T HA 0.264 4.531 4.350 -0.138 0.000 0.250 541 T C 0.476 175.232 174.700 0.094 0.000 1.074 541 T CA 0.015 62.214 62.100 0.165 0.000 0.988 541 T CB -0.259 68.709 68.868 0.167 0.000 0.988 541 T HN -0.118 nan 8.240 nan 0.000 0.530 542 L N 1.940 123.200 121.223 0.061 0.000 2.331 542 L HA 0.574 4.832 4.340 -0.138 0.000 0.268 542 L C 0.987 177.870 176.870 0.023 0.000 1.015 542 L CA -1.373 53.459 54.840 -0.014 0.000 0.807 542 L CB 1.247 43.242 42.059 -0.105 0.000 1.293 542 L HN 0.124 nan 8.230 nan 0.000 0.451 543 T N -2.211 112.341 114.554 -0.003 0.000 2.726 543 T HA 0.242 4.509 4.350 -0.138 0.000 0.294 543 T C 0.074 174.805 174.700 0.050 0.000 1.013 543 T CA -0.688 61.428 62.100 0.026 0.000 0.996 543 T CB 0.735 69.602 68.868 -0.002 0.000 1.016 543 T HN 0.477 nan 8.240 nan 0.000 0.529 544 S N 2.933 118.679 115.700 0.077 0.000 2.669 544 S HA 0.446 4.834 4.470 -0.138 0.000 0.315 544 S C -2.391 172.242 174.600 0.055 0.000 1.106 544 S CA -0.985 57.278 58.200 0.105 0.000 1.107 544 S CB 0.993 64.310 63.200 0.195 0.000 0.990 544 S HN 0.692 nan 8.310 nan 0.000 0.471 545 P HA 0.359 nan 4.420 nan 0.000 0.274 545 P C -2.883 174.418 177.300 0.002 0.000 1.246 545 P CA -1.635 61.494 63.100 0.048 0.000 0.795 545 P CB -0.568 31.159 31.700 0.045 0.000 1.006 546 P HA 0.214 nan 4.420 nan 0.000 0.272 546 P C -2.285 174.933 177.300 -0.136 0.000 1.240 546 P CA -1.039 62.003 63.100 -0.098 0.000 0.791 546 P CB -1.345 30.264 31.700 -0.151 0.000 0.978 547 P HA -0.047 nan 4.420 nan 0.000 0.266 547 P C 1.046 178.213 177.300 -0.220 0.000 1.193 547 P CA 0.243 63.241 63.100 -0.170 0.000 0.770 547 P CB 0.331 31.935 31.700 -0.160 0.000 0.836 548 E N 1.842 121.881 120.200 -0.268 0.000 2.068 548 E HA -0.258 4.009 4.350 -0.138 0.000 0.207 548 E C -0.225 176.152 176.600 -0.371 0.000 1.032 548 E CA 1.471 57.637 56.400 -0.390 0.000 0.839 548 E CB -0.185 29.189 29.700 -0.543 0.000 0.758 548 E HN 0.608 nan 8.360 nan 0.000 0.457 549 H N 0.112 119.103 119.070 -0.131 0.000 2.641 549 H HA 0.225 4.698 4.556 -0.139 0.000 0.295 549 H C -0.628 174.614 175.328 -0.143 0.000 1.070 549 H CA -0.558 55.423 56.048 -0.110 0.000 1.257 549 H CB 1.258 30.973 29.762 -0.080 0.000 1.393 549 H HN 0.054 nan 8.280 nan 0.000 0.464 550 T N 0.867 115.382 114.554 -0.065 0.000 2.909 550 T HA 0.404 4.671 4.350 -0.138 0.000 0.286 550 T C -0.173 174.430 174.700 -0.161 0.000 1.002 550 T CA -0.798 61.122 62.100 -0.300 0.000 1.074 550 T CB 0.895 69.453 68.868 -0.518 0.000 0.984 550 T HN 0.445 nan 8.240 nan 0.000 0.495 551 F N 0.000 119.945 119.950 -0.008 0.000 2.286 551 F HA 0.000 4.444 4.527 -0.139 0.000 0.279 551 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 551 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 551 F HN 0.000 nan 8.300 nan 0.000 0.574