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 3k9v_1_A DATA FIRST_RESID 51 DATA SEQUENCE ETRNVTDLPG PTNWPLLGSL LEIFWKGGLK KQHDTLAEYH KKYGQIFRMK DATA SEQUENCE LGSFDSVHLG SPSLLEALYR TESAHPQRLE IKPWKAYRDH RNEAYGLMIL DATA SEQUENCE EGQEWQRVRS AFQKKLMKPV EIMKLDKKIN EVLADFLERM DELCDERGRI DATA SEQUENCE PDLYSELNKW SFESICLVLY EKRFGLLQKE TEEEALTFIT AIKTMMSTFG DATA SEQUENCE KMMVTPVELH KRLNTKVWQA HTLAWDTIFK SVKPCIDNRL QRYSQQPGAD DATA SEQUENCE FLCDIYQQDH LSKKELYAAV TELQLAAVET TANSLMWILY NLSRNPQAQR DATA SEQUENCE RLLQEVQSVL PDNQTPRAED LRNMPYLKAC LKESMRLTPS VPFTTRTLDK DATA SEQUENCE PTVLGEYALP KGTVLTLNTQ VLGSSEDNFE DSHKFRPERW LQKEKKINPF DATA SEQUENCE AHLPFGIGKR MCIGRRLAEL QLHLALCWII QKYDIVATDN EPVEMLHLGI DATA SEQUENCE LVPSRELPIA FRPR 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.564 176.600 -0.060 0.000 1.382 51 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 51 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 52 T N 0.208 114.720 114.554 -0.070 0.000 3.291 52 T HA 0.630 4.979 4.350 -0.002 0.000 0.344 52 T C -1.768 172.874 174.700 -0.096 0.000 1.293 52 T CA -0.675 61.373 62.100 -0.085 0.000 1.108 52 T CB 0.817 69.654 68.868 -0.050 0.000 1.231 52 T HN -0.005 nan 8.240 nan 0.000 0.474 53 R N 2.575 122.980 120.500 -0.158 0.000 2.691 53 R HA 0.793 5.132 4.340 -0.002 0.000 0.259 53 R C 0.208 176.500 176.300 -0.012 0.000 1.048 53 R CA -0.750 55.277 56.100 -0.121 0.000 1.086 53 R CB 0.826 30.983 30.300 -0.237 0.000 1.166 53 R HN 0.830 nan 8.270 nan 0.000 0.526 54 N N -2.206 116.537 118.700 0.072 0.000 2.890 54 N HA 0.171 4.910 4.740 -0.002 0.000 0.317 54 N C 0.664 176.267 175.510 0.156 0.000 1.355 54 N CA -0.661 52.456 53.050 0.111 0.000 0.803 54 N CB 0.251 38.764 38.487 0.043 0.000 1.465 54 N HN 0.193 nan 8.380 nan 0.000 0.591 55 V N -3.047 116.909 119.914 0.071 0.000 2.439 55 V HA -0.288 3.831 4.120 -0.002 0.000 0.253 55 V C 2.027 178.110 176.094 -0.017 0.000 1.074 55 V CA 2.438 64.740 62.300 0.004 0.000 1.076 55 V CB -2.239 29.563 31.823 -0.034 0.000 0.664 55 V HN 0.920 nan 8.190 nan 0.000 0.461 56 T N -2.737 111.818 114.554 0.003 0.000 2.951 56 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 56 T C 1.454 176.156 174.700 0.003 0.000 1.073 56 T CA 1.440 63.532 62.100 -0.015 0.000 1.134 56 T CB -0.544 68.317 68.868 -0.012 0.000 0.884 56 T HN 0.579 nan 8.240 nan 0.000 0.479 57 D N 0.892 121.334 120.400 0.070 0.000 2.340 57 D HA 0.199 4.838 4.640 -0.002 0.000 0.220 57 D C 0.368 176.778 176.300 0.183 0.000 1.039 57 D CA 0.020 54.095 54.000 0.126 0.000 0.866 57 D CB 0.101 40.995 40.800 0.157 0.000 0.913 57 D HN 0.430 nan 8.370 nan 0.000 0.523 58 L N 2.927 124.157 121.223 0.012 0.000 2.416 58 L HA 0.131 4.470 4.340 -0.002 0.000 0.272 58 L C -1.618 175.158 176.870 -0.156 0.000 1.161 58 L CA -1.271 53.434 54.840 -0.226 0.000 0.845 58 L CB 0.356 42.201 42.059 -0.357 0.000 1.119 58 L HN -0.137 nan 8.230 nan 0.000 0.464 59 P HA 0.469 nan 4.420 nan 0.000 0.274 59 P C -0.348 176.709 177.300 -0.406 0.000 1.256 59 P CA -0.183 62.803 63.100 -0.190 0.000 0.795 59 P CB 1.369 33.048 31.700 -0.034 0.000 1.038 60 G N -0.577 107.713 108.800 -0.850 0.000 2.321 60 G HA2 0.322 4.281 3.960 -0.002 0.000 0.298 60 G HA3 0.322 4.281 3.960 -0.002 0.000 0.298 60 G C -3.338 170.769 174.900 -1.321 0.000 1.385 60 G CA -0.873 43.494 45.100 -1.221 0.000 0.856 60 G HN 0.445 nan 8.290 nan 0.000 0.584 61 P HA 0.290 nan 4.420 nan 0.000 0.271 61 P C 0.305 177.307 177.300 -0.496 0.000 1.233 61 P CA 0.136 62.825 63.100 -0.686 0.000 0.789 61 P CB 0.226 31.453 31.700 -0.788 0.000 0.951 62 T N 1.986 116.244 114.554 -0.493 0.000 2.902 62 T HA -0.014 4.335 4.350 -0.002 0.000 0.301 62 T C 0.816 175.164 174.700 -0.586 0.000 1.012 62 T CA 0.185 61.848 62.100 -0.728 0.000 1.151 62 T CB -0.645 67.356 68.868 -1.445 0.000 0.946 62 T HN 0.366 nan 8.240 nan 0.000 0.542 63 N N 3.602 122.034 118.700 -0.447 0.000 2.739 63 N HA 0.002 4.741 4.740 -0.002 0.000 0.266 63 N C -0.396 174.985 175.510 -0.215 0.000 1.168 63 N CA -0.479 52.425 53.050 -0.243 0.000 1.055 63 N CB -0.049 38.334 38.487 -0.175 0.000 1.393 63 N HN 0.519 nan 8.380 nan 0.000 0.514 64 W N 2.756 124.041 121.300 -0.024 0.000 2.193 64 W HA 0.143 4.801 4.660 -0.002 0.000 0.338 64 W C -1.833 174.691 176.519 0.008 0.000 1.310 64 W CA -1.619 55.723 57.345 -0.005 0.000 1.243 64 W CB -0.072 29.392 29.460 0.007 0.000 1.165 64 W HN 0.377 nan 8.180 nan 0.000 0.566 65 P HA -0.088 nan 4.420 nan 0.000 0.261 65 P C 0.677 178.067 177.300 0.150 0.000 1.173 65 P CA 0.748 63.944 63.100 0.161 0.000 0.760 65 P CB 0.361 32.154 31.700 0.155 0.000 0.783 66 L N 2.708 123.995 121.223 0.107 0.000 3.530 66 L HA -0.327 4.012 4.340 -0.002 0.000 0.357 66 L C 1.353 178.292 176.870 0.115 0.000 2.051 66 L CA 1.984 56.884 54.840 0.100 0.000 2.804 66 L CB -1.534 40.585 42.059 0.100 0.000 1.640 66 L HN 0.366 nan 8.230 nan 0.000 0.757 67 L N -1.430 119.880 121.223 0.146 0.000 2.270 67 L HA 0.330 4.669 4.340 -0.002 0.000 0.210 67 L C 1.771 178.716 176.870 0.126 0.000 1.104 67 L CA 0.592 55.519 54.840 0.145 0.000 0.804 67 L CB -0.743 41.419 42.059 0.172 0.000 0.937 67 L HN 0.771 nan 8.230 nan 0.000 0.450 68 G N 0.426 109.314 108.800 0.147 0.000 2.566 68 G HA2 -0.363 3.597 3.960 -0.002 0.000 0.280 68 G HA3 -0.363 3.597 3.960 -0.002 0.000 0.280 68 G C 0.696 175.703 174.900 0.177 0.000 1.225 68 G CA 0.273 45.446 45.100 0.120 0.000 0.966 68 G HN 0.201 nan 8.290 nan 0.000 0.560 69 S N 0.285 116.062 115.700 0.129 0.000 2.603 69 S HA 0.066 4.535 4.470 -0.002 0.000 0.229 69 S C 2.237 176.885 174.600 0.081 0.000 0.972 69 S CA 0.995 59.299 58.200 0.174 0.000 0.935 69 S CB -0.083 63.227 63.200 0.183 0.000 0.769 69 S HN 0.528 nan 8.310 nan 0.000 0.536 70 L N 1.134 122.342 121.223 -0.024 0.000 2.131 70 L HA -0.008 4.331 4.340 -0.002 0.000 0.210 70 L C 1.976 178.588 176.870 -0.431 0.000 1.092 70 L CA 1.183 55.821 54.840 -0.336 0.000 0.759 70 L CB -0.978 40.910 42.059 -0.285 0.000 0.903 70 L HN 0.321 nan 8.230 nan 0.000 0.435 71 L N -0.552 120.652 121.223 -0.030 0.000 2.017 71 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 71 L C 2.409 179.370 176.870 0.150 0.000 1.073 71 L CA 1.705 56.620 54.840 0.124 0.000 0.745 71 L CB -0.523 41.586 42.059 0.084 0.000 0.894 71 L HN 0.322 nan 8.230 nan 0.000 0.432 72 E N -0.426 119.844 120.200 0.117 0.000 2.110 72 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 72 E C 2.286 178.968 176.600 0.136 0.000 0.988 72 E CA 1.647 58.138 56.400 0.151 0.000 0.804 72 E CB -0.197 29.655 29.700 0.255 0.000 0.745 72 E HN 0.582 nan 8.360 nan 0.000 0.458 73 I N 0.385 120.970 120.570 0.026 0.000 2.252 73 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 73 I C 1.767 177.937 176.117 0.088 0.000 1.102 73 I CA 0.793 62.084 61.300 -0.015 0.000 1.385 73 I CB -0.148 37.778 38.000 -0.123 0.000 1.064 73 I HN 0.037 nan 8.210 nan 0.000 0.414 74 F N -0.887 119.125 119.950 0.104 0.000 2.546 74 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 74 F C 1.899 177.670 175.800 -0.047 0.000 1.120 74 F CA 0.573 58.581 58.000 0.013 0.000 1.456 74 F CB -0.594 38.400 39.000 -0.011 0.000 1.088 74 F HN 0.275 nan 8.300 nan 0.000 0.572 75 W N -0.035 121.347 121.300 0.137 0.000 2.998 75 W HA 0.159 4.818 4.660 -0.002 0.000 0.336 75 W C 0.911 177.447 176.519 0.028 0.000 1.112 75 W CA 0.192 57.572 57.345 0.057 0.000 1.682 75 W CB 0.146 29.609 29.460 0.005 0.000 1.065 75 W HN -0.093 nan 8.180 nan 0.000 0.570 76 K N -0.251 120.267 120.400 0.197 0.000 2.514 76 K HA 0.296 4.615 4.320 -0.002 0.000 0.207 76 K C 0.952 177.586 176.600 0.056 0.000 1.035 76 K CA 0.457 56.806 56.287 0.103 0.000 1.113 76 K CB 0.798 33.328 32.500 0.051 0.000 0.846 76 K HN 0.047 nan 8.250 nan 0.000 0.491 77 G N 0.301 109.141 108.800 0.066 0.000 2.255 77 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.196 77 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.196 77 G C 0.428 175.373 174.900 0.076 0.000 0.998 77 G CA -0.223 44.905 45.100 0.048 0.000 0.656 77 G HN 0.666 nan 8.290 nan 0.000 0.490 78 G N -0.769 108.108 108.800 0.127 0.000 2.660 78 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.215 78 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.215 78 G C 0.848 175.848 174.900 0.168 0.000 1.345 78 G CA 0.031 45.250 45.100 0.198 0.000 0.877 78 G HN 1.088 nan 8.290 nan 0.000 0.549 79 L N 0.141 121.478 121.223 0.190 0.000 2.093 79 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 79 L C 3.019 180.011 176.870 0.203 0.000 1.085 79 L CA 1.941 56.888 54.840 0.179 0.000 0.755 79 L CB -0.479 41.670 42.059 0.150 0.000 0.904 79 L HN 0.653 nan 8.230 nan 0.000 0.435 80 K N 0.138 120.635 120.400 0.162 0.000 2.173 80 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 80 K C 1.349 178.126 176.600 0.296 0.000 1.046 80 K CA 1.174 57.578 56.287 0.195 0.000 0.929 80 K CB -0.022 32.554 32.500 0.126 0.000 0.720 80 K HN 0.132 nan 8.250 nan 0.000 0.453 81 K N 0.428 120.940 120.400 0.187 0.000 2.373 81 K HA 0.032 4.351 4.320 -0.002 0.000 0.202 81 K C 1.345 177.917 176.600 -0.047 0.000 1.025 81 K CA 0.174 56.476 56.287 0.024 0.000 1.115 81 K CB 0.514 32.994 32.500 -0.033 0.000 0.858 81 K HN 0.217 nan 8.250 nan 0.000 0.525 82 Q N 1.126 121.041 119.800 0.192 0.000 2.173 82 Q HA -0.240 4.099 4.340 -0.002 0.000 0.208 82 Q C 1.740 177.836 176.000 0.159 0.000 0.989 82 Q CA 1.872 57.791 55.803 0.193 0.000 0.872 82 Q CB 0.029 28.970 28.738 0.337 0.000 0.909 82 Q HN 0.539 nan 8.270 nan 0.000 0.420 83 H N -0.933 118.223 119.070 0.144 0.000 2.428 83 H HA -0.053 4.502 4.556 -0.002 0.000 0.296 83 H C 1.195 176.560 175.328 0.061 0.000 1.062 83 H CA 1.157 57.277 56.048 0.119 0.000 1.350 83 H CB -0.359 29.439 29.762 0.060 0.000 1.403 83 H HN 0.317 nan 8.280 nan 0.000 0.533 84 D N 1.032 121.135 120.400 -0.496 0.000 2.117 84 D HA -0.098 4.542 4.640 -0.002 0.000 0.197 84 D C 1.960 178.139 176.300 -0.200 0.000 0.987 84 D CA 1.898 55.717 54.000 -0.302 0.000 0.829 84 D CB -0.380 40.220 40.800 -0.334 0.000 0.961 84 D HN 0.394 nan 8.370 nan 0.000 0.460 85 T N 1.459 115.873 114.554 -0.233 0.000 2.720 85 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 85 T C 2.202 176.584 174.700 -0.531 0.000 1.037 85 T CA 0.581 62.449 62.100 -0.387 0.000 1.144 85 T CB -0.237 68.420 68.868 -0.351 0.000 0.864 85 T HN 0.134 nan 8.240 nan 0.000 0.444 86 L N 0.575 121.682 121.223 -0.194 0.000 2.141 86 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 86 L C 3.015 179.997 176.870 0.187 0.000 1.094 86 L CA 1.065 55.938 54.840 0.055 0.000 0.763 86 L CB -0.672 41.550 42.059 0.271 0.000 0.908 86 L HN 0.251 nan 8.230 nan 0.000 0.437 87 A N -0.263 122.629 122.820 0.120 0.000 1.930 87 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 87 A C 2.232 179.863 177.584 0.078 0.000 1.175 87 A CA 1.440 53.570 52.037 0.155 0.000 0.627 87 A CB -0.392 18.662 19.000 0.090 0.000 0.815 87 A HN 0.398 nan 8.150 nan 0.000 0.443 88 E N -1.216 118.950 120.200 -0.055 0.000 2.058 88 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 88 E C 1.762 178.338 176.600 -0.039 0.000 0.997 88 E CA 1.507 57.855 56.400 -0.087 0.000 0.801 88 E CB -0.229 29.362 29.700 -0.181 0.000 0.746 88 E HN 0.699 nan 8.360 nan 0.000 0.450 89 Y N -0.027 120.169 120.300 -0.173 0.000 2.181 89 Y HA -0.191 4.358 4.550 -0.002 0.000 0.288 89 Y C 2.382 178.024 175.900 -0.429 0.000 1.146 89 Y CA 1.039 58.888 58.100 -0.419 0.000 1.164 89 Y CB -0.800 37.160 38.460 -0.833 0.000 0.982 89 Y HN 0.261 nan 8.280 nan 0.000 0.515 90 H N -0.193 118.911 119.070 0.056 0.000 2.457 90 H HA -0.088 4.467 4.556 -0.002 0.000 0.294 90 H C 2.200 177.573 175.328 0.075 0.000 1.064 90 H CA 1.222 57.374 56.048 0.173 0.000 1.330 90 H CB 0.197 30.125 29.762 0.276 0.000 1.395 90 H HN 0.316 nan 8.280 nan 0.000 0.541 91 K N 1.185 121.656 120.400 0.118 0.000 2.155 91 K HA -0.101 4.218 4.320 -0.002 0.000 0.203 91 K C 2.151 178.713 176.600 -0.063 0.000 1.052 91 K CA 0.812 57.121 56.287 0.037 0.000 0.948 91 K CB 0.294 32.803 32.500 0.014 0.000 0.728 91 K HN 0.097 nan 8.250 nan 0.000 0.448 92 K N -0.631 119.654 120.400 -0.192 0.000 2.044 92 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 92 K C 1.247 177.558 176.600 -0.482 0.000 1.045 92 K CA 1.146 57.163 56.287 -0.451 0.000 0.951 92 K CB 0.088 32.104 32.500 -0.807 0.000 0.738 92 K HN 0.101 nan 8.250 nan 0.000 0.443 93 Y N -0.182 120.047 120.300 -0.118 0.000 2.458 93 Y HA 0.292 4.841 4.550 -0.001 0.000 0.256 93 Y C 0.919 176.833 175.900 0.022 0.000 1.159 93 Y CA 0.156 58.198 58.100 -0.096 0.000 1.261 93 Y CB 0.871 39.199 38.460 -0.221 0.000 1.119 93 Y HN 0.339 nan 8.280 nan 0.000 0.524 94 G N 1.049 109.958 108.800 0.181 0.000 2.587 94 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.212 94 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.212 94 G C 0.772 175.905 174.900 0.389 0.000 1.327 94 G CA -0.013 45.227 45.100 0.233 0.000 0.898 94 G HN 0.355 nan 8.290 nan 0.000 0.551 95 Q N -0.729 119.265 119.800 0.323 0.000 2.226 95 Q HA 0.147 4.487 4.340 -0.002 0.000 0.204 95 Q C 1.461 177.700 176.000 0.398 0.000 0.975 95 Q CA 1.728 57.740 55.803 0.348 0.000 0.866 95 Q CB 0.593 29.451 28.738 0.200 0.000 0.915 95 Q HN 1.050 nan 8.270 nan 0.000 0.440 96 I N 0.335 121.077 120.570 0.286 0.000 2.534 96 I HA 0.520 4.689 4.170 -0.002 0.000 0.288 96 I C -1.485 174.671 176.117 0.066 0.000 1.077 96 I CA -1.427 59.939 61.300 0.109 0.000 1.051 96 I CB 1.444 39.437 38.000 -0.012 0.000 1.234 96 I HN 0.185 nan 8.210 nan 0.000 0.425 97 F N 6.186 126.054 119.950 -0.136 0.000 2.715 97 F HA 0.686 5.211 4.527 -0.002 0.000 0.318 97 F C -1.658 174.007 175.800 -0.226 0.000 1.141 97 F CA -1.006 56.842 58.000 -0.253 0.000 0.950 97 F CB 1.113 39.924 39.000 -0.314 0.000 1.374 97 F HN 0.317 nan 8.300 nan 0.000 0.477 98 R N 2.618 123.083 120.500 -0.060 0.000 2.599 98 R HA 0.684 5.023 4.340 -0.002 0.000 0.295 98 R C -1.928 174.333 176.300 -0.064 0.000 0.963 98 R CA -0.798 55.223 56.100 -0.131 0.000 0.883 98 R CB 2.019 32.213 30.300 -0.177 0.000 1.171 98 R HN 1.088 nan 8.270 nan 0.000 0.450 99 M N 3.358 122.923 119.600 -0.059 0.000 2.371 99 M HA 0.392 4.871 4.480 -0.002 0.000 0.287 99 M C -1.522 174.742 176.300 -0.059 0.000 1.149 99 M CA -0.589 54.686 55.300 -0.042 0.000 0.929 99 M CB 2.133 34.764 32.600 0.052 0.000 1.683 99 M HN 0.356 nan 8.290 nan 0.000 0.470 100 K N 4.958 125.327 120.400 -0.051 0.000 2.182 100 K HA 0.646 4.966 4.320 -0.002 0.000 0.262 100 K C -1.534 175.102 176.600 0.060 0.000 0.957 100 K CA -0.613 55.657 56.287 -0.028 0.000 0.842 100 K CB 1.821 34.298 32.500 -0.039 0.000 1.099 100 K HN 0.677 nan 8.250 nan 0.000 0.438 101 L N 2.656 123.960 121.223 0.136 0.000 2.366 101 L HA 0.311 4.651 4.340 -0.002 0.000 0.266 101 L C 0.763 177.737 176.870 0.174 0.000 1.010 101 L CA -0.463 54.477 54.840 0.166 0.000 0.879 101 L CB 1.135 43.338 42.059 0.240 0.000 1.228 101 L HN 0.996 nan 8.230 nan 0.000 0.439 102 G N 2.423 111.296 108.800 0.121 0.000 2.582 102 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.288 102 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.288 102 G C 0.852 175.818 174.900 0.110 0.000 1.247 102 G CA 0.443 45.613 45.100 0.117 0.000 0.972 102 G HN 0.787 nan 8.290 nan 0.000 0.557 103 S N -0.579 115.190 115.700 0.115 0.000 2.603 103 S HA 0.211 4.680 4.470 -0.002 0.000 0.229 103 S C 0.880 175.558 174.600 0.131 0.000 0.972 103 S CA 1.082 59.339 58.200 0.096 0.000 0.935 103 S CB -0.085 63.166 63.200 0.085 0.000 0.769 103 S HN 1.139 nan 8.310 nan 0.000 0.536 104 F N 3.258 123.219 119.950 0.019 0.000 2.434 104 F HA 0.415 4.940 4.527 -0.002 0.000 0.358 104 F C -0.124 175.680 175.800 0.007 0.000 1.136 104 F CA -0.848 57.160 58.000 0.013 0.000 1.157 104 F CB 0.315 39.328 39.000 0.021 0.000 1.167 104 F HN 0.019 nan 8.300 nan 0.000 0.539 105 D N 4.684 124.732 120.400 -0.586 0.000 2.308 105 D HA 0.384 5.023 4.640 -0.002 0.000 0.242 105 D C -1.310 174.585 176.300 -0.676 0.000 1.059 105 D CA -0.099 53.625 54.000 -0.460 0.000 0.830 105 D CB 1.871 42.526 40.800 -0.242 0.000 1.161 105 D HN 0.445 nan 8.370 nan 0.000 0.494 106 S N 2.328 117.719 115.700 -0.514 0.000 2.556 106 S HA 0.590 5.059 4.470 -0.002 0.000 0.271 106 S C -1.652 172.789 174.600 -0.266 0.000 1.135 106 S CA -0.765 57.160 58.200 -0.459 0.000 0.858 106 S CB 1.318 64.165 63.200 -0.589 0.000 1.114 106 S HN 0.406 nan 8.310 nan 0.000 0.468 107 V N 4.525 124.264 119.914 -0.291 0.000 2.417 107 V HA 0.642 4.761 4.120 -0.002 0.000 0.291 107 V C -1.022 174.854 176.094 -0.362 0.000 1.024 107 V CA -0.290 61.848 62.300 -0.270 0.000 0.861 107 V CB 1.146 32.830 31.823 -0.232 0.000 0.985 107 V HN 0.999 nan 8.190 nan 0.000 0.436 108 H N 6.008 124.714 119.070 -0.606 0.000 2.473 108 H HA 0.517 5.072 4.556 -0.002 0.000 0.327 108 H C -1.193 173.986 175.328 -0.248 0.000 1.105 108 H CA -0.603 55.130 56.048 -0.526 0.000 1.280 108 H CB 2.047 31.201 29.762 -1.014 0.000 1.450 108 H HN 0.440 nan 8.280 nan 0.000 0.492 109 L N 1.794 123.039 121.223 0.036 0.000 2.305 109 L HA 0.327 4.666 4.340 -0.002 0.000 0.284 109 L C 0.962 177.887 176.870 0.091 0.000 1.013 109 L CA -0.059 54.833 54.840 0.087 0.000 0.819 109 L CB 1.735 43.811 42.059 0.028 0.000 1.227 109 L HN 0.913 nan 8.230 nan 0.000 0.417 110 G N 0.869 109.692 108.800 0.037 0.000 4.683 110 G HA2 0.440 4.399 3.960 -0.002 0.000 0.273 110 G HA3 0.440 4.399 3.960 -0.002 0.000 0.273 110 G C -0.441 174.389 174.900 -0.115 0.000 1.065 110 G CA 0.230 45.139 45.100 -0.317 0.000 0.837 110 G HN 0.595 nan 8.290 nan 0.000 0.526 111 S N -1.152 114.557 115.700 0.016 0.000 2.541 111 S HA 0.657 5.126 4.470 -0.002 0.000 0.271 111 S C -2.534 172.113 174.600 0.078 0.000 1.133 111 S CA -1.140 57.093 58.200 0.056 0.000 0.876 111 S CB 2.797 66.042 63.200 0.074 0.000 1.105 111 S HN -0.147 nan 8.310 nan 0.000 0.470 112 P HA -0.126 nan 4.420 nan 0.000 0.216 112 P C 1.788 179.125 177.300 0.062 0.000 1.150 112 P CA 1.933 65.112 63.100 0.131 0.000 0.837 112 P CB -0.050 31.730 31.700 0.134 0.000 0.786 113 S N -0.928 114.791 115.700 0.031 0.000 2.368 113 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 113 S C 1.987 176.569 174.600 -0.031 0.000 1.029 113 S CA 0.948 59.139 58.200 -0.016 0.000 0.988 113 S CB -1.605 61.599 63.200 0.006 0.000 0.838 113 S HN 0.039 nan 8.310 nan 0.000 0.462 114 L N 0.669 121.901 121.223 0.015 0.000 2.046 114 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 114 L C 2.586 179.462 176.870 0.011 0.000 1.077 114 L CA 1.291 56.145 54.840 0.024 0.000 0.747 114 L CB -0.531 41.559 42.059 0.053 0.000 0.896 114 L HN 0.333 nan 8.230 nan 0.000 0.432 115 L N -0.779 120.460 121.223 0.028 0.000 2.217 115 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 115 L C 2.478 179.327 176.870 -0.035 0.000 1.107 115 L CA 0.766 55.644 54.840 0.064 0.000 0.783 115 L CB -0.376 41.775 42.059 0.154 0.000 0.919 115 L HN 0.299 nan 8.230 nan 0.000 0.442 116 E N 0.765 120.788 120.200 -0.294 0.000 2.047 116 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 116 E C 2.294 178.752 176.600 -0.237 0.000 0.987 116 E CA 1.249 57.236 56.400 -0.689 0.000 0.799 116 E CB -0.019 29.180 29.700 -0.835 0.000 0.752 116 E HN 0.396 nan 8.360 nan 0.000 0.449 117 A N 0.926 123.669 122.820 -0.128 0.000 1.908 117 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 117 A C 2.178 179.751 177.584 -0.019 0.000 1.181 117 A CA 1.475 53.478 52.037 -0.057 0.000 0.627 117 A CB -0.756 18.227 19.000 -0.030 0.000 0.818 117 A HN 0.410 nan 8.150 nan 0.000 0.445 118 L N -1.695 119.535 121.223 0.012 0.000 2.046 118 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 118 L C 2.319 179.237 176.870 0.080 0.000 1.077 118 L CA 2.332 57.197 54.840 0.041 0.000 0.747 118 L CB -0.734 41.360 42.059 0.058 0.000 0.896 118 L HN 0.552 nan 8.230 nan 0.000 0.432 119 Y N -0.041 120.255 120.300 -0.007 0.000 2.114 119 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 119 Y C 2.463 178.378 175.900 0.025 0.000 1.143 119 Y CA 1.460 59.588 58.100 0.046 0.000 1.135 119 Y CB -0.101 38.440 38.460 0.134 0.000 0.980 119 Y HN 0.061 nan 8.280 nan 0.000 0.499 120 R N -0.645 119.763 120.500 -0.153 0.000 2.200 120 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 120 R C 1.824 178.013 176.300 -0.186 0.000 1.127 120 R CA 1.544 57.509 56.100 -0.224 0.000 0.989 120 R CB -1.230 29.018 30.300 -0.087 0.000 0.869 120 R HN 0.317 nan 8.270 nan 0.000 0.459 121 T N 0.705 115.184 114.554 -0.125 0.000 3.129 121 T HA 0.032 4.381 4.350 -0.002 0.000 0.267 121 T C 0.128 174.782 174.700 -0.077 0.000 1.018 121 T CA -0.367 61.681 62.100 -0.086 0.000 0.903 121 T CB 0.231 69.069 68.868 -0.050 0.000 1.067 121 T HN 0.406 nan 8.240 nan 0.000 0.549 122 E N 1.014 121.157 120.200 -0.094 0.000 2.404 122 E HA 0.321 4.670 4.350 -0.002 0.000 0.261 122 E C 0.157 176.720 176.600 -0.062 0.000 1.074 122 E CA -0.377 55.990 56.400 -0.054 0.000 0.917 122 E CB 0.664 30.353 29.700 -0.017 0.000 0.965 122 E HN 0.134 nan 8.360 nan 0.000 0.433 123 S N 1.267 116.937 115.700 -0.051 0.000 2.566 123 S HA 0.100 4.569 4.470 -0.002 0.000 0.280 123 S C 1.111 175.653 174.600 -0.096 0.000 1.343 123 S CA 0.121 58.279 58.200 -0.071 0.000 1.036 123 S CB 0.692 63.861 63.200 -0.052 0.000 0.866 123 S HN 0.678 nan 8.310 nan 0.000 0.526 124 A N 3.155 125.861 122.820 -0.190 0.000 2.067 124 A HA 0.048 4.367 4.320 -0.002 0.000 0.219 124 A C 0.593 178.051 177.584 -0.210 0.000 1.158 124 A CA 1.144 53.030 52.037 -0.252 0.000 0.661 124 A CB -0.640 18.110 19.000 -0.415 0.000 0.801 124 A HN 0.960 nan 8.150 nan 0.000 0.452 125 H N -0.810 118.309 119.070 0.081 0.000 2.569 125 H HA 0.372 4.927 4.556 -0.002 0.000 0.247 125 H C -2.913 172.288 175.328 -0.213 0.000 1.346 125 H CA -2.139 53.899 56.048 -0.017 0.000 1.502 125 H CB 0.354 30.176 29.762 0.100 0.000 1.512 125 H HN 0.164 nan 8.280 nan 0.000 0.502 126 P HA -0.016 nan 4.420 nan 0.000 0.269 126 P C -0.425 176.700 177.300 -0.292 0.000 1.209 126 P CA -0.206 62.770 63.100 -0.205 0.000 0.776 126 P CB 0.949 32.553 31.700 -0.161 0.000 0.876 127 Q N 2.062 121.765 119.800 -0.163 0.000 2.321 127 Q HA 0.380 4.719 4.340 -0.002 0.000 0.270 127 Q C -0.574 175.375 176.000 -0.085 0.000 1.032 127 Q CA -0.768 54.950 55.803 -0.141 0.000 0.784 127 Q CB 1.441 30.132 28.738 -0.077 0.000 1.264 127 Q HN 0.305 nan 8.270 nan 0.000 0.448 128 R N 1.524 121.976 120.500 -0.080 0.000 2.527 128 R HA 0.380 4.719 4.340 -0.002 0.000 0.243 128 R C -0.424 175.867 176.300 -0.015 0.000 1.206 128 R CA -0.884 55.197 56.100 -0.031 0.000 1.134 128 R CB 0.427 30.714 30.300 -0.022 0.000 1.347 128 R HN 0.473 nan 8.270 nan 0.000 0.580 129 L N 1.845 123.074 121.223 0.009 0.000 2.453 129 L HA 0.025 4.364 4.340 -0.002 0.000 0.272 129 L C 0.522 177.377 176.870 -0.026 0.000 1.182 129 L CA 0.667 55.516 54.840 0.014 0.000 0.858 129 L CB 0.199 42.279 42.059 0.036 0.000 1.120 129 L HN 0.486 nan 8.230 nan 0.000 0.474 130 E N 3.352 123.538 120.200 -0.023 0.000 2.384 130 E HA 0.116 4.465 4.350 -0.002 0.000 0.266 130 E C -0.698 175.850 176.600 -0.087 0.000 1.012 130 E CA -0.146 56.225 56.400 -0.048 0.000 0.901 130 E CB 0.479 30.167 29.700 -0.020 0.000 0.967 130 E HN 0.446 nan 8.360 nan 0.000 0.435 131 I N 5.762 126.240 120.570 -0.154 0.000 2.377 131 I HA 0.100 4.269 4.170 -0.002 0.000 0.282 131 I C 0.974 177.004 176.117 -0.145 0.000 1.091 131 I CA -0.375 60.777 61.300 -0.246 0.000 1.207 131 I CB 0.721 38.360 38.000 -0.603 0.000 1.429 131 I HN 0.524 nan 8.210 nan 0.000 0.491 132 K N 4.195 124.570 120.400 -0.041 0.000 2.063 132 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 132 K C -0.664 176.007 176.600 0.118 0.000 1.048 132 K CA 1.653 57.960 56.287 0.033 0.000 0.928 132 K CB -0.821 31.711 32.500 0.053 0.000 0.713 132 K HN 0.411 nan 8.250 nan 0.000 0.442 133 P HA -0.151 nan 4.420 nan 0.000 0.217 133 P C 0.580 178.191 177.300 0.518 0.000 1.150 133 P CA 1.019 64.298 63.100 0.297 0.000 0.832 133 P CB -0.029 31.815 31.700 0.240 0.000 0.787 134 W N 0.749 122.123 121.300 0.124 0.000 2.381 134 W HA -0.007 4.651 4.660 -0.002 0.000 0.301 134 W C 2.147 178.597 176.519 -0.116 0.000 1.205 134 W CA 0.891 58.211 57.345 -0.042 0.000 1.285 134 W CB -1.429 27.956 29.460 -0.125 0.000 1.133 134 W HN 0.014 nan 8.180 nan 0.000 0.521 135 K N 0.064 120.514 120.400 0.084 0.000 2.057 135 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 135 K C 2.293 178.975 176.600 0.137 0.000 1.049 135 K CA 1.651 57.870 56.287 -0.115 0.000 0.931 135 K CB -0.670 31.683 32.500 -0.245 0.000 0.714 135 K HN 0.014 nan 8.250 nan 0.000 0.440 136 A N 0.874 123.827 122.820 0.222 0.000 1.940 136 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 136 A C 2.101 179.910 177.584 0.374 0.000 1.176 136 A CA 1.471 53.696 52.037 0.314 0.000 0.631 136 A CB -0.781 18.452 19.000 0.388 0.000 0.814 136 A HN 0.471 nan 8.150 nan 0.000 0.446 137 Y N 0.603 121.036 120.300 0.223 0.000 2.163 137 Y HA -0.216 4.333 4.550 -0.002 0.000 0.288 137 Y C 2.483 178.397 175.900 0.023 0.000 1.136 137 Y CA 2.016 60.161 58.100 0.075 0.000 1.147 137 Y CB -0.134 38.197 38.460 -0.216 0.000 0.987 137 Y HN 0.185 nan 8.280 nan 0.000 0.509 138 R N 0.731 121.201 120.500 -0.050 0.000 2.083 138 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 138 R C 1.688 177.957 176.300 -0.051 0.000 1.137 138 R CA 1.650 57.702 56.100 -0.080 0.000 0.951 138 R CB -1.201 29.246 30.300 0.245 0.000 0.851 138 R HN 0.470 nan 8.270 nan 0.000 0.434 139 D N -0.194 120.276 120.400 0.116 0.000 2.117 139 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 139 D C 1.911 178.239 176.300 0.046 0.000 0.987 139 D CA 1.330 55.393 54.000 0.104 0.000 0.829 139 D CB -0.455 40.451 40.800 0.178 0.000 0.961 139 D HN 0.391 nan 8.370 nan 0.000 0.460 140 H N 0.057 119.101 119.070 -0.044 0.000 2.423 140 H HA 0.056 4.611 4.556 -0.002 0.000 0.297 140 H C 1.387 176.623 175.328 -0.153 0.000 1.075 140 H CA 1.408 57.442 56.048 -0.024 0.000 1.342 140 H CB 0.265 30.108 29.762 0.135 0.000 1.395 140 H HN -0.186 nan 8.280 nan 0.000 0.530 141 R N -0.039 120.222 120.500 -0.397 0.000 2.432 141 R HA 0.142 4.481 4.340 -0.002 0.000 0.260 141 R C -0.056 176.046 176.300 -0.329 0.000 0.935 141 R CA 0.298 56.114 56.100 -0.474 0.000 1.080 141 R CB -0.274 29.585 30.300 -0.736 0.000 1.155 141 R HN 0.313 nan 8.270 nan 0.000 0.531 142 N N 1.280 119.837 118.700 -0.238 0.000 2.727 142 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 142 N C -1.188 174.224 175.510 -0.164 0.000 1.048 142 N CA 0.726 53.680 53.050 -0.160 0.000 0.714 142 N CB -0.428 37.986 38.487 -0.123 0.000 0.959 142 N HN 0.256 nan 8.380 nan 0.000 0.544 143 E N -0.373 119.698 120.200 -0.215 0.000 2.250 143 E HA 0.645 4.994 4.350 -0.002 0.000 0.265 143 E C 0.436 177.017 176.600 -0.033 0.000 1.033 143 E CA -0.347 55.943 56.400 -0.183 0.000 0.888 143 E CB 0.986 30.391 29.700 -0.492 0.000 1.151 143 E HN 0.374 nan 8.360 nan 0.000 0.412 144 A N 1.263 124.118 122.820 0.060 0.000 2.296 144 A HA 0.354 4.673 4.320 -0.002 0.000 0.264 144 A C -0.704 177.054 177.584 0.291 0.000 1.097 144 A CA -0.267 51.821 52.037 0.085 0.000 0.811 144 A CB 0.122 19.180 19.000 0.097 0.000 1.072 144 A HN 0.410 nan 8.150 nan 0.000 0.495 145 Y N -0.325 120.038 120.300 0.105 0.000 2.335 145 Y HA 0.515 5.063 4.550 -0.002 0.000 0.323 145 Y C 1.125 177.112 175.900 0.144 0.000 1.224 145 Y CA -0.767 57.410 58.100 0.128 0.000 1.241 145 Y CB 0.666 39.201 38.460 0.124 0.000 1.235 145 Y HN 0.812 nan 8.280 nan 0.000 0.492 146 G N 1.077 110.064 108.800 0.311 0.000 2.613 146 G HA2 0.390 4.349 3.960 -0.002 0.000 0.303 146 G HA3 0.390 4.349 3.960 -0.002 0.000 0.303 146 G C 0.688 175.726 174.900 0.230 0.000 1.312 146 G CA -0.786 44.441 45.100 0.212 0.000 1.036 146 G HN 0.697 nan 8.290 nan 0.000 0.513 147 L N -0.495 120.832 121.223 0.174 0.000 2.127 147 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 147 L C 2.940 179.995 176.870 0.310 0.000 1.089 147 L CA 1.135 56.138 54.840 0.272 0.000 0.757 147 L CB -0.203 41.961 42.059 0.174 0.000 0.899 147 L HN 0.489 nan 8.230 nan 0.000 0.434 148 M N -0.605 119.132 119.600 0.229 0.000 2.394 148 M HA -0.090 4.389 4.480 -0.002 0.000 0.264 148 M C 1.847 178.218 176.300 0.119 0.000 1.073 148 M CA 1.446 56.855 55.300 0.181 0.000 1.111 148 M CB 0.060 32.796 32.600 0.227 0.000 1.401 148 M HN 0.371 nan 8.290 nan 0.000 0.448 149 I N -4.039 116.617 120.570 0.144 0.000 4.403 149 I HA 0.194 4.363 4.170 -0.002 0.000 0.331 149 I C 0.203 176.386 176.117 0.111 0.000 1.327 149 I CA -0.558 60.764 61.300 0.037 0.000 1.175 149 I CB 0.281 38.223 38.000 -0.097 0.000 1.165 149 I HN -0.124 nan 8.210 nan 0.000 0.413 150 L N 2.564 123.952 121.223 0.276 0.000 2.499 150 L HA 0.265 4.604 4.340 -0.002 0.000 0.281 150 L C 0.385 177.417 176.870 0.269 0.000 1.234 150 L CA 1.117 56.182 54.840 0.374 0.000 0.839 150 L CB -0.172 42.152 42.059 0.440 0.000 1.104 150 L HN 0.291 nan 8.230 nan 0.000 0.500 151 E N 0.363 120.713 120.200 0.250 0.000 2.445 151 E HA 0.640 4.989 4.350 -0.002 0.000 0.273 151 E C 0.220 176.905 176.600 0.141 0.000 0.961 151 E CA -0.081 56.403 56.400 0.140 0.000 0.807 151 E CB 0.978 30.725 29.700 0.079 0.000 1.362 151 E HN 0.684 nan 8.360 nan 0.000 0.453 152 G N 1.133 109.952 108.800 0.031 0.000 2.574 152 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.282 152 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.282 152 G C 0.754 175.379 174.900 -0.459 0.000 1.257 152 G CA 0.518 45.483 45.100 -0.225 0.000 0.956 152 G HN 0.435 nan 8.290 nan 0.000 0.560 153 Q N -0.111 119.431 119.800 -0.430 0.000 2.224 153 Q HA -0.063 4.276 4.340 -0.002 0.000 0.203 153 Q C 2.505 178.486 176.000 -0.032 0.000 0.970 153 Q CA 1.700 57.375 55.803 -0.214 0.000 0.865 153 Q CB -0.163 28.531 28.738 -0.073 0.000 0.922 153 Q HN 0.777 nan 8.270 nan 0.000 0.445 154 E N -0.366 119.843 120.200 0.014 0.000 2.077 154 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 154 E C 1.670 178.346 176.600 0.126 0.000 0.989 154 E CA 0.903 57.343 56.400 0.066 0.000 0.800 154 E CB -0.134 29.613 29.700 0.078 0.000 0.746 154 E HN 0.415 nan 8.360 nan 0.000 0.452 155 W N 1.756 123.064 121.300 0.013 0.000 2.355 155 W HA -0.241 4.418 4.660 -0.002 0.000 0.309 155 W C 2.360 178.926 176.519 0.078 0.000 1.206 155 W CA 1.879 59.260 57.345 0.060 0.000 1.284 155 W CB -0.307 29.194 29.460 0.069 0.000 1.145 155 W HN 0.051 nan 8.180 nan 0.000 0.502 156 Q N 0.931 120.689 119.800 -0.071 0.000 2.096 156 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 156 Q C 2.435 178.272 176.000 -0.271 0.000 0.982 156 Q CA 2.438 58.043 55.803 -0.329 0.000 0.850 156 Q CB -0.604 28.219 28.738 0.142 0.000 0.901 156 Q HN 0.410 nan 8.270 nan 0.000 0.422 157 R N -0.903 119.527 120.500 -0.117 0.000 2.080 157 R HA -0.130 4.209 4.340 -0.002 0.000 0.236 157 R C 1.994 178.253 176.300 -0.068 0.000 1.137 157 R CA 1.831 57.893 56.100 -0.064 0.000 0.943 157 R CB -0.307 29.986 30.300 -0.011 0.000 0.846 157 R HN 0.268 nan 8.270 nan 0.000 0.431 158 V N 0.945 120.820 119.914 -0.065 0.000 2.358 158 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 158 V C 2.469 178.564 176.094 0.002 0.000 1.047 158 V CA 1.994 64.319 62.300 0.041 0.000 1.035 158 V CB -0.635 31.239 31.823 0.086 0.000 0.658 158 V HN 0.343 nan 8.190 nan 0.000 0.452 159 R N 1.099 121.403 120.500 -0.327 0.000 2.080 159 R HA -0.150 4.189 4.340 -0.002 0.000 0.236 159 R C 2.473 178.670 176.300 -0.171 0.000 1.137 159 R CA 2.288 58.153 56.100 -0.392 0.000 0.943 159 R CB -0.977 28.692 30.300 -1.051 0.000 0.846 159 R HN 0.457 nan 8.270 nan 0.000 0.431 160 S N 0.295 115.879 115.700 -0.194 0.000 2.365 160 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 160 S C 2.000 176.570 174.600 -0.050 0.000 1.039 160 S CA 1.383 59.526 58.200 -0.094 0.000 1.033 160 S CB -0.636 62.517 63.200 -0.080 0.000 0.887 160 S HN 0.594 nan 8.310 nan 0.000 0.447 161 A N 0.573 123.366 122.820 -0.046 0.000 1.877 161 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 161 A C 1.905 179.405 177.584 -0.141 0.000 1.186 161 A CA 1.408 53.384 52.037 -0.102 0.000 0.620 161 A CB -0.809 18.114 19.000 -0.129 0.000 0.822 161 A HN 0.486 nan 8.150 nan 0.000 0.443 162 F N -0.569 119.370 119.950 -0.019 0.000 2.234 162 F HA -0.048 4.478 4.527 -0.001 0.000 0.296 162 F C 2.597 178.379 175.800 -0.029 0.000 1.089 162 F CA 1.462 59.470 58.000 0.012 0.000 1.343 162 F CB -0.271 38.740 39.000 0.019 0.000 1.040 162 F HN 0.359 nan 8.300 nan 0.000 0.498 163 Q N 0.720 120.591 119.800 0.118 0.000 2.135 163 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 163 Q C 1.853 177.854 176.000 0.001 0.000 0.981 163 Q CA 1.575 57.404 55.803 0.043 0.000 0.856 163 Q CB -0.002 28.746 28.738 0.017 0.000 0.902 163 Q HN -0.030 nan 8.270 nan 0.000 0.425 164 K N 0.148 120.540 120.400 -0.014 0.000 2.362 164 K HA -0.058 4.261 4.320 -0.002 0.000 0.200 164 K C 1.598 178.171 176.600 -0.045 0.000 1.046 164 K CA 0.818 57.086 56.287 -0.031 0.000 0.952 164 K CB 0.187 32.665 32.500 -0.037 0.000 0.753 164 K HN 0.273 nan 8.250 nan 0.000 0.466 165 K N 0.155 120.524 120.400 -0.053 0.000 2.141 165 K HA 0.163 4.482 4.320 -0.002 0.000 0.202 165 K C 2.241 178.735 176.600 -0.176 0.000 1.045 165 K CA 0.422 56.645 56.287 -0.108 0.000 0.971 165 K CB -0.202 32.249 32.500 -0.082 0.000 0.795 165 K HN 0.077 nan 8.250 nan 0.000 0.459 166 L N 0.430 121.572 121.223 -0.135 0.000 2.179 166 L HA 0.079 4.418 4.340 -0.002 0.000 0.208 166 L C 1.463 178.265 176.870 -0.113 0.000 1.096 166 L CA 0.605 55.353 54.840 -0.153 0.000 0.779 166 L CB -0.114 41.894 42.059 -0.086 0.000 0.922 166 L HN 0.075 nan 8.230 nan 0.000 0.443 167 M N 0.363 119.918 119.600 -0.075 0.000 2.859 167 M HA 0.185 4.664 4.480 -0.002 0.000 0.297 167 M C -0.498 175.767 176.300 -0.059 0.000 1.268 167 M CA 0.398 55.657 55.300 -0.068 0.000 1.003 167 M CB 0.009 32.582 32.600 -0.045 0.000 1.308 167 M HN -0.064 nan 8.290 nan 0.000 0.502 168 K N 0.678 121.037 120.400 -0.068 0.000 2.483 168 K HA 0.349 4.669 4.320 -0.002 0.000 0.256 168 K C -2.075 174.492 176.600 -0.054 0.000 0.961 168 K CA -1.446 54.809 56.287 -0.054 0.000 0.873 168 K CB 2.295 34.765 32.500 -0.051 0.000 1.107 168 K HN -0.130 nan 8.250 nan 0.000 0.432 169 P HA -0.178 nan 4.420 nan 0.000 0.215 169 P C 1.448 178.731 177.300 -0.028 0.000 1.157 169 P CA 0.770 63.850 63.100 -0.033 0.000 0.874 169 P CB 0.320 32.008 31.700 -0.021 0.000 0.790 170 V N 0.352 120.252 119.914 -0.024 0.000 2.332 170 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 170 V C 2.433 178.511 176.094 -0.027 0.000 1.055 170 V CA 1.905 64.193 62.300 -0.019 0.000 1.038 170 V CB -1.031 30.783 31.823 -0.016 0.000 0.651 170 V HN 0.154 nan 8.190 nan 0.000 0.450 171 E N -0.438 119.737 120.200 -0.042 0.000 2.076 171 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 171 E C 2.309 178.867 176.600 -0.070 0.000 0.979 171 E CA 0.855 57.221 56.400 -0.056 0.000 0.807 171 E CB -0.225 29.431 29.700 -0.074 0.000 0.761 171 E HN 0.401 nan 8.360 nan 0.000 0.454 172 I N 1.280 121.802 120.570 -0.079 0.000 2.208 172 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 172 I C 2.431 178.523 176.117 -0.041 0.000 1.097 172 I CA 1.263 62.514 61.300 -0.081 0.000 1.363 172 I CB -0.959 36.991 38.000 -0.082 0.000 1.051 172 I HN 0.145 nan 8.210 nan 0.000 0.413 173 M N -0.204 119.384 119.600 -0.020 0.000 2.346 173 M HA -0.219 4.260 4.480 -0.002 0.000 0.263 173 M C 2.056 178.362 176.300 0.010 0.000 1.064 173 M CA 1.357 56.660 55.300 0.005 0.000 1.083 173 M CB -0.448 32.158 32.600 0.010 0.000 1.399 173 M HN 0.085 nan 8.290 nan 0.000 0.435 174 K N 0.337 120.734 120.400 -0.004 0.000 2.362 174 K HA -0.097 4.222 4.320 -0.002 0.000 0.200 174 K C 1.406 178.011 176.600 0.009 0.000 1.046 174 K CA 0.654 56.942 56.287 0.003 0.000 0.952 174 K CB 0.129 32.624 32.500 -0.009 0.000 0.753 174 K HN 0.161 nan 8.250 nan 0.000 0.466 175 L N 1.556 122.777 121.223 -0.003 0.000 2.395 175 L HA -0.119 4.220 4.340 -0.002 0.000 0.218 175 L C 1.583 178.472 176.870 0.031 0.000 1.130 175 L CA 1.442 56.282 54.840 0.001 0.000 0.826 175 L CB -0.666 41.373 42.059 -0.034 0.000 0.941 175 L HN 0.305 nan 8.230 nan 0.000 0.451 176 D N -0.114 120.316 120.400 0.050 0.000 2.158 176 D HA -0.293 4.346 4.640 -0.002 0.000 0.197 176 D C 1.989 178.352 176.300 0.106 0.000 0.995 176 D CA 1.402 55.455 54.000 0.088 0.000 0.846 176 D CB -0.108 40.750 40.800 0.097 0.000 0.941 176 D HN 0.159 nan 8.370 nan 0.000 0.456 177 K N 0.954 121.406 120.400 0.087 0.000 2.026 177 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 177 K C 2.039 178.689 176.600 0.084 0.000 1.048 177 K CA 1.570 57.913 56.287 0.093 0.000 0.929 177 K CB -0.141 32.404 32.500 0.075 0.000 0.713 177 K HN 0.130 nan 8.250 nan 0.000 0.439 178 K N 0.082 120.519 120.400 0.062 0.000 2.026 178 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 178 K C 2.135 178.760 176.600 0.042 0.000 1.048 178 K CA 1.930 58.246 56.287 0.048 0.000 0.929 178 K CB -0.277 32.243 32.500 0.033 0.000 0.713 178 K HN 0.144 nan 8.250 nan 0.000 0.439 179 I N 1.710 122.310 120.570 0.051 0.000 2.208 179 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 179 I C 1.743 177.891 176.117 0.053 0.000 1.097 179 I CA 1.065 62.404 61.300 0.065 0.000 1.363 179 I CB -0.376 37.681 38.000 0.095 0.000 1.051 179 I HN 0.208 nan 8.210 nan 0.000 0.413 180 N N 0.739 119.493 118.700 0.090 0.000 2.223 180 N HA -0.169 4.570 4.740 -0.002 0.000 0.185 180 N C 1.690 177.161 175.510 -0.065 0.000 1.016 180 N CA 1.133 54.227 53.050 0.073 0.000 0.863 180 N CB -0.236 38.466 38.487 0.359 0.000 0.983 180 N HN 0.491 nan 8.380 nan 0.000 0.429 181 E N 0.194 120.401 120.200 0.012 0.000 2.106 181 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 181 E C 1.840 178.421 176.600 -0.031 0.000 0.984 181 E CA 0.746 57.149 56.400 0.006 0.000 0.806 181 E CB 0.172 29.897 29.700 0.042 0.000 0.750 181 E HN 0.092 nan 8.360 nan 0.000 0.458 182 V N 1.119 121.024 119.914 -0.015 0.000 2.488 182 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 182 V C 2.239 178.357 176.094 0.039 0.000 1.046 182 V CA 1.129 63.453 62.300 0.039 0.000 1.053 182 V CB -0.321 31.532 31.823 0.049 0.000 0.679 182 V HN 0.231 nan 8.190 nan 0.000 0.458 183 L N 0.255 121.390 121.223 -0.147 0.000 2.046 183 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 183 L C 2.767 179.247 176.870 -0.649 0.000 1.077 183 L CA 1.577 56.147 54.840 -0.449 0.000 0.747 183 L CB -0.758 40.692 42.059 -1.016 0.000 0.896 183 L HN 0.354 nan 8.230 nan 0.000 0.432 184 A N -0.020 122.304 122.820 -0.827 0.000 1.873 184 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 184 A C 1.947 179.448 177.584 -0.139 0.000 1.193 184 A CA 2.318 54.060 52.037 -0.493 0.000 0.629 184 A CB -0.672 18.223 19.000 -0.174 0.000 0.826 184 A HN 0.370 nan 8.150 nan 0.000 0.447 185 D N -1.452 118.912 120.400 -0.060 0.000 2.117 185 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 185 D C 1.597 177.942 176.300 0.075 0.000 0.987 185 D CA 1.099 55.117 54.000 0.031 0.000 0.829 185 D CB -0.417 40.422 40.800 0.065 0.000 0.961 185 D HN 0.425 nan 8.370 nan 0.000 0.460 186 F N 0.956 120.868 119.950 -0.063 0.000 2.102 186 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 186 F C 1.979 177.735 175.800 -0.074 0.000 1.105 186 F CA 0.821 58.791 58.000 -0.050 0.000 1.239 186 F CB -0.424 38.542 39.000 -0.057 0.000 0.991 186 F HN -0.128 nan 8.300 nan 0.000 0.474 187 L N 0.700 121.817 121.223 -0.176 0.000 2.012 187 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 187 L C 2.538 179.339 176.870 -0.116 0.000 1.073 187 L CA 2.196 56.943 54.840 -0.155 0.000 0.748 187 L CB -1.148 40.942 42.059 0.051 0.000 0.891 187 L HN 0.283 nan 8.230 nan 0.000 0.431 188 E N -0.567 119.598 120.200 -0.058 0.000 2.085 188 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 188 E C 2.453 179.012 176.600 -0.068 0.000 0.994 188 E CA 1.231 57.611 56.400 -0.033 0.000 0.801 188 E CB -0.064 29.636 29.700 0.001 0.000 0.743 188 E HN 0.297 nan 8.360 nan 0.000 0.453 189 R N -0.213 120.222 120.500 -0.109 0.000 2.115 189 R HA -0.066 4.273 4.340 -0.002 0.000 0.226 189 R C 2.439 178.612 176.300 -0.211 0.000 1.100 189 R CA 1.091 57.119 56.100 -0.119 0.000 0.980 189 R CB -0.119 30.142 30.300 -0.065 0.000 0.875 189 R HN 0.322 nan 8.270 nan 0.000 0.445 190 M N 0.934 120.307 119.600 -0.379 0.000 2.073 190 M HA -0.233 4.246 4.480 -0.002 0.000 0.258 190 M C 1.415 177.596 176.300 -0.197 0.000 1.070 190 M CA 2.328 57.370 55.300 -0.429 0.000 1.103 190 M CB -0.485 31.769 32.600 -0.576 0.000 1.321 190 M HN 0.167 nan 8.290 nan 0.000 0.405 191 D N -0.880 119.485 120.400 -0.058 0.000 2.378 191 D HA -0.137 4.502 4.640 -0.002 0.000 0.227 191 D C 1.651 177.944 176.300 -0.011 0.000 1.012 191 D CA 0.694 54.709 54.000 0.025 0.000 0.905 191 D CB -0.121 40.729 40.800 0.083 0.000 0.895 191 D HN 0.204 nan 8.370 nan 0.000 0.532 192 E N -0.004 120.168 120.200 -0.046 0.000 2.201 192 E HA 0.114 4.463 4.350 -0.002 0.000 0.193 192 E C 1.956 178.532 176.600 -0.040 0.000 0.957 192 E CA 0.253 56.633 56.400 -0.034 0.000 0.858 192 E CB 0.116 29.796 29.700 -0.033 0.000 0.816 192 E HN 0.397 nan 8.360 nan 0.000 0.475 193 L N 0.126 121.307 121.223 -0.071 0.000 2.209 193 L HA 0.030 4.369 4.340 -0.002 0.000 0.207 193 L C 1.153 177.990 176.870 -0.055 0.000 1.094 193 L CA -0.029 54.771 54.840 -0.065 0.000 0.790 193 L CB -0.110 41.894 42.059 -0.091 0.000 0.932 193 L HN -0.050 nan 8.230 nan 0.000 0.447 194 C N 2.227 121.486 119.300 -0.069 0.000 2.437 194 C HA -0.032 4.427 4.460 -0.002 0.000 0.399 194 C C 1.012 175.999 174.990 -0.005 0.000 1.478 194 C CA -1.031 57.967 59.018 -0.034 0.000 1.538 194 C CB -1.059 26.668 27.740 -0.022 0.000 2.506 194 C HN 0.448 nan 8.230 nan 0.000 0.603 195 D N 2.742 123.145 120.400 0.005 0.000 2.348 195 D HA 0.075 4.714 4.640 -0.002 0.000 0.272 195 D C 0.970 177.279 176.300 0.015 0.000 1.237 195 D CA -0.245 53.760 54.000 0.008 0.000 1.042 195 D CB 0.154 40.959 40.800 0.007 0.000 1.117 195 D HN 0.505 nan 8.370 nan 0.000 0.548 196 E N -0.927 119.281 120.200 0.013 0.000 2.070 196 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 196 E C 1.754 178.366 176.600 0.020 0.000 1.004 196 E CA 1.989 58.398 56.400 0.015 0.000 0.805 196 E CB -0.403 29.303 29.700 0.011 0.000 0.744 196 E HN 0.623 nan 8.360 nan 0.000 0.451 197 R N -0.843 119.667 120.500 0.017 0.000 2.480 197 R HA 0.362 4.701 4.340 -0.002 0.000 0.277 197 R C 0.781 177.094 176.300 0.021 0.000 1.008 197 R CA 0.539 56.649 56.100 0.017 0.000 1.090 197 R CB 0.018 30.323 30.300 0.007 0.000 1.234 197 R HN 0.152 nan 8.270 nan 0.000 0.549 198 G N 1.298 110.119 108.800 0.034 0.000 2.143 198 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.249 198 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.249 198 G C -0.200 174.744 174.900 0.074 0.000 0.981 198 G CA -0.231 44.901 45.100 0.052 0.000 0.665 198 G HN 0.369 nan 8.290 nan 0.000 0.528 199 R N -0.198 120.331 120.500 0.050 0.000 2.357 199 R HA 0.585 4.924 4.340 -0.002 0.000 0.296 199 R C 0.137 176.475 176.300 0.064 0.000 1.052 199 R CA -0.482 55.657 56.100 0.065 0.000 0.988 199 R CB 1.126 31.441 30.300 0.025 0.000 1.025 199 R HN 0.281 nan 8.270 nan 0.000 0.469 200 I N 5.179 125.809 120.570 0.100 0.000 2.312 200 I HA 0.207 4.376 4.170 -0.002 0.000 0.290 200 I C -1.808 174.332 176.117 0.038 0.000 1.008 200 I CA -2.348 58.973 61.300 0.036 0.000 1.226 200 I CB 1.600 39.590 38.000 -0.016 0.000 1.371 200 I HN 0.267 nan 8.210 nan 0.000 0.468 201 P HA 0.017 nan 4.420 nan 0.000 0.271 201 P C -0.267 177.045 177.300 0.020 0.000 1.216 201 P CA 0.122 63.231 63.100 0.015 0.000 0.771 201 P CB 0.624 32.326 31.700 0.005 0.000 0.864 202 D N 0.996 121.410 120.400 0.024 0.000 2.803 202 D HA -0.167 4.472 4.640 -0.002 0.000 0.233 202 D C 0.800 177.137 176.300 0.061 0.000 1.182 202 D CA 0.222 54.244 54.000 0.037 0.000 0.726 202 D CB -0.666 40.147 40.800 0.021 0.000 0.987 202 D HN 0.260 nan 8.370 nan 0.000 0.412 203 L N 1.616 122.886 121.223 0.078 0.000 2.042 203 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 203 L C 2.038 179.001 176.870 0.154 0.000 1.076 203 L CA 1.818 56.725 54.840 0.112 0.000 0.749 203 L CB -0.648 41.488 42.059 0.129 0.000 0.893 203 L HN 0.449 nan 8.230 nan 0.000 0.432 204 Y N -0.275 120.009 120.300 -0.026 0.000 2.128 204 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 204 Y C 3.014 178.902 175.900 -0.020 0.000 1.154 204 Y CA 1.568 59.640 58.100 -0.047 0.000 1.149 204 Y CB -0.911 37.496 38.460 -0.088 0.000 0.976 204 Y HN 0.422 nan 8.280 nan 0.000 0.505 205 S N -0.398 115.299 115.700 -0.005 0.000 2.368 205 S HA -0.169 4.300 4.470 -0.002 0.000 0.225 205 S C 1.922 176.487 174.600 -0.058 0.000 1.030 205 S CA 1.565 59.705 58.200 -0.100 0.000 0.999 205 S CB -0.278 62.893 63.200 -0.048 0.000 0.844 205 S HN 0.559 nan 8.310 nan 0.000 0.459 206 E N 0.751 120.975 120.200 0.039 0.000 2.072 206 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 206 E C 2.106 178.795 176.600 0.148 0.000 0.982 206 E CA 0.597 57.079 56.400 0.137 0.000 0.803 206 E CB -0.576 29.242 29.700 0.197 0.000 0.755 206 E HN 0.393 nan 8.360 nan 0.000 0.453 207 L N 2.193 123.487 121.223 0.119 0.000 2.079 207 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 207 L C 1.889 178.778 176.870 0.033 0.000 1.081 207 L CA 1.379 56.265 54.840 0.077 0.000 0.752 207 L CB -0.917 41.226 42.059 0.140 0.000 0.896 207 L HN 0.139 nan 8.230 nan 0.000 0.433 208 N N -0.598 118.039 118.700 -0.103 0.000 2.188 208 N HA -0.177 4.562 4.740 -0.002 0.000 0.184 208 N C 1.748 177.181 175.510 -0.128 0.000 1.018 208 N CA 1.007 53.951 53.050 -0.176 0.000 0.858 208 N CB 0.049 38.347 38.487 -0.314 0.000 0.989 208 N HN 0.416 nan 8.380 nan 0.000 0.426 209 K N 0.151 120.493 120.400 -0.097 0.000 2.032 209 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 209 K C 1.904 178.468 176.600 -0.059 0.000 1.048 209 K CA 1.327 57.572 56.287 -0.069 0.000 0.927 209 K CB -0.287 32.210 32.500 -0.006 0.000 0.712 209 K HN 0.277 nan 8.250 nan 0.000 0.441 210 W N 1.495 122.583 121.300 -0.352 0.000 2.333 210 W HA -0.215 4.444 4.660 -0.001 0.000 0.316 210 W C 2.401 178.743 176.519 -0.294 0.000 1.215 210 W CA 1.813 58.844 57.345 -0.524 0.000 1.278 210 W CB -0.773 27.916 29.460 -1.285 0.000 1.154 210 W HN -0.072 nan 8.180 nan 0.000 0.486 211 S N -0.284 114.958 115.700 -0.764 0.000 2.359 211 S HA -0.275 4.194 4.470 -0.002 0.000 0.224 211 S C 1.922 176.163 174.600 -0.598 0.000 1.035 211 S CA 1.653 59.265 58.200 -0.981 0.000 1.018 211 S CB -1.024 61.903 63.200 -0.454 0.000 0.876 211 S HN 0.387 nan 8.310 nan 0.000 0.448 212 F N 1.970 121.634 119.950 -0.477 0.000 2.102 212 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 212 F C 2.350 177.927 175.800 -0.372 0.000 1.105 212 F CA 2.188 59.952 58.000 -0.393 0.000 1.239 212 F CB -0.458 38.339 39.000 -0.338 0.000 0.991 212 F HN 0.256 nan 8.300 nan 0.000 0.474 213 E N -0.357 119.812 120.200 -0.051 0.000 2.110 213 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 213 E C 2.340 178.817 176.600 -0.205 0.000 0.988 213 E CA 1.403 57.779 56.400 -0.039 0.000 0.804 213 E CB -0.419 29.302 29.700 0.035 0.000 0.745 213 E HN 0.345 nan 8.360 nan 0.000 0.458 214 S N -0.657 114.787 115.700 -0.427 0.000 2.338 214 S HA -0.125 4.344 4.470 -0.002 0.000 0.218 214 S C 1.911 176.301 174.600 -0.350 0.000 1.032 214 S CA 1.199 59.137 58.200 -0.436 0.000 0.999 214 S CB -0.383 62.332 63.200 -0.808 0.000 0.905 214 S HN 0.377 nan 8.310 nan 0.000 0.439 215 I N 1.116 121.423 120.570 -0.439 0.000 2.493 215 I HA -0.073 4.096 4.170 -0.002 0.000 0.254 215 I C 2.124 178.014 176.117 -0.378 0.000 1.160 215 I CA 0.922 61.993 61.300 -0.381 0.000 1.445 215 I CB -0.412 37.350 38.000 -0.396 0.000 1.086 215 I HN 0.411 nan 8.210 nan 0.000 0.433 216 C N -0.425 118.627 119.300 -0.413 0.000 2.446 216 C HA -0.027 4.432 4.460 -0.002 0.000 0.279 216 C C 2.635 177.639 174.990 0.022 0.000 1.366 216 C CA 0.289 59.151 59.018 -0.261 0.000 1.763 216 C CB -1.023 26.386 27.740 -0.551 0.000 1.929 216 C HN 0.498 nan 8.230 nan 0.000 0.509 217 L N 0.409 121.626 121.223 -0.010 0.000 2.072 217 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 217 L C 2.498 179.377 176.870 0.014 0.000 1.079 217 L CA 1.535 56.409 54.840 0.057 0.000 0.752 217 L CB -0.347 41.728 42.059 0.027 0.000 0.906 217 L HN 0.189 nan 8.230 nan 0.000 0.436 218 V N -0.125 119.748 119.914 -0.069 0.000 2.307 218 V HA -0.292 3.827 4.120 -0.002 0.000 0.245 218 V C 2.392 178.461 176.094 -0.042 0.000 1.045 218 V CA 1.334 63.597 62.300 -0.062 0.000 1.024 218 V CB -0.378 31.369 31.823 -0.126 0.000 0.651 218 V HN 0.300 nan 8.190 nan 0.000 0.449 219 L N -1.312 119.777 121.223 -0.223 0.000 2.109 219 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 219 L C 1.849 178.461 176.870 -0.430 0.000 1.086 219 L CA 1.854 56.446 54.840 -0.413 0.000 0.760 219 L CB -0.695 40.816 42.059 -0.913 0.000 0.910 219 L HN 0.455 nan 8.230 nan 0.000 0.437 220 Y N -2.048 118.316 120.300 0.106 0.000 2.527 220 Y HA 0.236 4.785 4.550 -0.002 0.000 0.247 220 Y C 0.695 176.663 175.900 0.112 0.000 1.138 220 Y CA -0.572 57.598 58.100 0.118 0.000 1.228 220 Y CB 0.198 38.767 38.460 0.181 0.000 1.252 220 Y HN 0.072 nan 8.280 nan 0.000 0.531 221 E N 0.962 121.285 120.200 0.205 0.000 2.722 221 E HA -0.268 4.081 4.350 -0.002 0.000 0.265 221 E C -0.037 176.654 176.600 0.151 0.000 1.081 221 E CA 0.848 57.347 56.400 0.164 0.000 0.781 221 E CB -0.774 29.027 29.700 0.168 0.000 1.372 221 E HN 0.458 nan 8.360 nan 0.000 0.423 222 K N 0.272 120.795 120.400 0.206 0.000 2.375 222 K HA 0.397 4.716 4.320 -0.002 0.000 0.249 222 K C -0.669 176.057 176.600 0.210 0.000 0.942 222 K CA -0.866 55.502 56.287 0.134 0.000 0.806 222 K CB 1.251 33.764 32.500 0.021 0.000 1.227 222 K HN -0.173 nan 8.250 nan 0.000 0.430 223 R N 2.969 123.539 120.500 0.115 0.000 2.229 223 R HA 0.207 4.546 4.340 -0.002 0.000 0.328 223 R C 0.250 176.642 176.300 0.154 0.000 1.009 223 R CA -0.146 56.061 56.100 0.177 0.000 0.864 223 R CB 0.287 30.649 30.300 0.103 0.000 1.085 223 R HN 0.610 nan 8.270 nan 0.000 0.453 224 F N 0.319 120.335 119.950 0.110 0.000 2.743 224 F HA 0.138 4.664 4.527 -0.002 0.000 0.297 224 F C 1.688 177.544 175.800 0.094 0.000 1.131 224 F CA 0.695 58.778 58.000 0.138 0.000 1.426 224 F CB 0.206 39.384 39.000 0.295 0.000 1.116 224 F HN 0.851 nan 8.300 nan 0.000 0.583 225 G N 0.499 109.438 108.800 0.232 0.000 2.212 225 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.255 225 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.255 225 G C 0.954 175.924 174.900 0.117 0.000 1.062 225 G CA 0.203 45.383 45.100 0.132 0.000 0.815 225 G HN 0.232 nan 8.290 nan 0.000 0.497 226 L N -0.866 120.441 121.223 0.139 0.000 2.291 226 L HA 0.166 4.505 4.340 -0.002 0.000 0.214 226 L C 2.781 179.696 176.870 0.075 0.000 1.120 226 L CA 1.559 56.442 54.840 0.072 0.000 0.799 226 L CB -0.619 41.467 42.059 0.046 0.000 0.925 226 L HN 0.537 nan 8.230 nan 0.000 0.446 227 L N -1.321 119.966 121.223 0.106 0.000 2.354 227 L HA 0.013 4.352 4.340 -0.002 0.000 0.212 227 L C 0.419 177.339 176.870 0.082 0.000 1.091 227 L CA 0.073 54.988 54.840 0.124 0.000 0.828 227 L CB 0.007 42.170 42.059 0.173 0.000 0.973 227 L HN 0.167 nan 8.230 nan 0.000 0.461 228 Q N 0.890 120.729 119.800 0.065 0.000 2.303 228 Q HA 0.239 4.578 4.340 -0.002 0.000 0.257 228 Q C -0.365 175.654 176.000 0.031 0.000 0.941 228 Q CA -0.269 55.559 55.803 0.043 0.000 0.931 228 Q CB 1.715 30.477 28.738 0.039 0.000 1.215 228 Q HN -0.170 nan 8.270 nan 0.000 0.437 229 K N 1.543 121.955 120.400 0.021 0.000 2.286 229 K HA -0.041 4.278 4.320 -0.002 0.000 0.256 229 K C 0.076 176.682 176.600 0.009 0.000 0.999 229 K CA 0.788 57.082 56.287 0.011 0.000 0.908 229 K CB 0.256 32.759 32.500 0.005 0.000 0.981 229 K HN 0.756 nan 8.250 nan 0.000 0.500 230 E N -1.467 118.735 120.200 0.004 0.000 4.756 230 E HA -0.270 4.079 4.350 -0.002 0.000 0.242 230 E C 0.183 176.785 176.600 0.003 0.000 0.834 230 E CA 1.746 58.147 56.400 0.002 0.000 2.024 230 E CB -1.458 28.244 29.700 0.003 0.000 1.768 230 E HN 0.804 nan 8.360 nan 0.000 0.481 231 T N -1.755 112.805 114.554 0.010 0.000 3.145 231 T HA 0.208 4.557 4.350 -0.002 0.000 0.255 231 T C 1.108 175.820 174.700 0.019 0.000 1.039 231 T CA -0.031 62.077 62.100 0.013 0.000 0.928 231 T CB 0.576 69.457 68.868 0.020 0.000 1.029 231 T HN 0.017 nan 8.240 nan 0.000 0.554 232 E N 1.927 122.134 120.200 0.010 0.000 2.106 232 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 232 E C 0.916 177.513 176.600 -0.005 0.000 0.984 232 E CA 0.986 57.388 56.400 0.003 0.000 0.806 232 E CB 0.027 29.722 29.700 -0.009 0.000 0.750 232 E HN 0.597 nan 8.360 nan 0.000 0.458 233 E N 0.705 120.902 120.200 -0.006 0.000 2.296 233 E HA -0.027 4.322 4.350 -0.002 0.000 0.196 233 E C 0.878 177.478 176.600 -0.001 0.000 1.143 233 E CA 0.025 56.419 56.400 -0.010 0.000 1.145 233 E CB 0.236 29.928 29.700 -0.014 0.000 1.215 233 E HN 0.128 nan 8.360 nan 0.000 0.447 234 E N -0.338 119.872 120.200 0.015 0.000 2.110 234 E HA 0.088 4.437 4.350 -0.002 0.000 0.193 234 E C 1.488 178.128 176.600 0.067 0.000 0.950 234 E CA 0.858 57.269 56.400 0.018 0.000 0.840 234 E CB -0.355 29.346 29.700 0.002 0.000 0.809 234 E HN 0.203 nan 8.360 nan 0.000 0.465 235 A N 1.334 124.238 122.820 0.141 0.000 2.251 235 A HA 0.106 4.425 4.320 -0.002 0.000 0.209 235 A C 1.952 179.600 177.584 0.106 0.000 1.187 235 A CA -0.043 52.156 52.037 0.270 0.000 0.823 235 A CB -0.394 18.884 19.000 0.463 0.000 0.846 235 A HN 0.153 nan 8.150 nan 0.000 0.486 236 L N 0.835 122.072 121.223 0.023 0.000 1.990 236 L HA -0.208 4.131 4.340 -0.002 0.000 0.213 236 L C 2.744 179.596 176.870 -0.030 0.000 1.072 236 L CA 3.138 57.955 54.840 -0.038 0.000 0.755 236 L CB -1.050 40.988 42.059 -0.035 0.000 0.889 236 L HN 0.543 nan 8.230 nan 0.000 0.432 237 T N -3.225 111.339 114.554 0.017 0.000 2.821 237 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 237 T C 1.889 176.631 174.700 0.070 0.000 1.046 237 T CA 1.151 63.262 62.100 0.019 0.000 1.139 237 T CB -0.936 67.941 68.868 0.015 0.000 0.871 237 T HN 0.300 nan 8.240 nan 0.000 0.454 238 F N 2.199 122.112 119.950 -0.062 0.000 2.095 238 F HA 0.138 4.663 4.527 -0.002 0.000 0.298 238 F C 1.958 177.686 175.800 -0.119 0.000 1.104 238 F CA 0.350 58.313 58.000 -0.061 0.000 1.232 238 F CB -0.688 38.339 39.000 0.044 0.000 0.987 238 F HN 0.179 nan 8.300 nan 0.000 0.475 239 I N -0.818 119.588 120.570 -0.273 0.000 2.353 239 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 239 I C 2.161 178.083 176.117 -0.326 0.000 1.119 239 I CA 1.475 62.486 61.300 -0.482 0.000 1.417 239 I CB -0.732 36.924 38.000 -0.573 0.000 1.078 239 I HN 0.081 nan 8.210 nan 0.000 0.421 240 T N 0.836 115.264 114.554 -0.210 0.000 2.746 240 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 240 T C 2.087 176.686 174.700 -0.169 0.000 1.039 240 T CA 1.397 63.400 62.100 -0.162 0.000 1.142 240 T CB -0.266 68.538 68.868 -0.108 0.000 0.866 240 T HN 0.457 nan 8.240 nan 0.000 0.444 241 A N 1.173 123.898 122.820 -0.159 0.000 1.908 241 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 241 A C 2.258 179.657 177.584 -0.307 0.000 1.181 241 A CA 1.312 53.237 52.037 -0.187 0.000 0.627 241 A CB -0.820 18.114 19.000 -0.111 0.000 0.818 241 A HN 0.523 nan 8.150 nan 0.000 0.445 242 I N -0.598 119.751 120.570 -0.367 0.000 2.163 242 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 242 I C 2.538 178.469 176.117 -0.310 0.000 1.085 242 I CA 1.818 62.860 61.300 -0.431 0.000 1.347 242 I CB -0.270 37.444 38.000 -0.475 0.000 1.044 242 I HN 0.276 nan 8.210 nan 0.000 0.408 243 K N 0.152 120.406 120.400 -0.244 0.000 2.032 243 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 243 K C 2.131 178.657 176.600 -0.124 0.000 1.048 243 K CA 2.101 58.290 56.287 -0.162 0.000 0.927 243 K CB -0.360 32.052 32.500 -0.148 0.000 0.712 243 K HN 0.299 nan 8.250 nan 0.000 0.441 244 T N 1.708 116.179 114.554 -0.138 0.000 2.684 244 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 244 T C 1.639 176.285 174.700 -0.089 0.000 1.036 244 T CA 1.398 63.437 62.100 -0.102 0.000 1.148 244 T CB -0.134 68.669 68.868 -0.108 0.000 0.863 244 T HN 0.212 nan 8.240 nan 0.000 0.436 245 M N 0.725 120.204 119.600 -0.203 0.000 2.086 245 M HA -0.054 4.425 4.480 -0.002 0.000 0.261 245 M C 2.012 178.376 176.300 0.107 0.000 1.067 245 M CA 1.762 56.923 55.300 -0.232 0.000 1.116 245 M CB -0.697 31.428 32.600 -0.792 0.000 1.348 245 M HN 0.164 nan 8.290 nan 0.000 0.407 246 M N 0.282 119.918 119.600 0.061 0.000 2.213 246 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 246 M C 2.101 178.515 176.300 0.189 0.000 1.062 246 M CA 1.779 57.245 55.300 0.278 0.000 1.105 246 M CB -1.661 31.014 32.600 0.124 0.000 1.385 246 M HN 0.540 nan 8.290 nan 0.000 0.417 247 S N -2.302 113.434 115.700 0.061 0.000 2.634 247 S HA 0.055 4.524 4.470 -0.002 0.000 0.221 247 S C 1.452 176.038 174.600 -0.024 0.000 0.952 247 S CA 0.631 58.822 58.200 -0.014 0.000 0.930 247 S CB 0.014 63.199 63.200 -0.025 0.000 0.780 247 S HN 0.391 nan 8.310 nan 0.000 0.498 248 T N 0.634 115.219 114.554 0.052 0.000 3.057 248 T HA 0.237 4.586 4.350 -0.002 0.000 0.254 248 T C 0.965 175.700 174.700 0.058 0.000 0.965 248 T CA 0.245 62.384 62.100 0.065 0.000 0.978 248 T CB -0.329 68.616 68.868 0.129 0.000 1.169 248 T HN 0.526 nan 8.240 nan 0.000 0.489 249 F N 1.118 121.169 119.950 0.168 0.000 2.293 249 F HA 0.274 4.800 4.527 -0.002 0.000 0.300 249 F C 1.991 177.804 175.800 0.023 0.000 1.086 249 F CA 1.099 59.162 58.000 0.104 0.000 1.375 249 F CB -0.952 38.366 39.000 0.530 0.000 1.045 249 F HN 0.123 nan 8.300 nan 0.000 0.516 250 G N 0.904 109.193 108.800 -0.852 0.000 2.443 250 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.219 250 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.219 250 G C 1.530 176.272 174.900 -0.262 0.000 1.131 250 G CA 0.409 45.125 45.100 -0.639 0.000 0.775 250 G HN 0.433 nan 8.290 nan 0.000 0.547 251 K N -0.386 119.900 120.400 -0.191 0.000 2.525 251 K HA 0.227 4.546 4.320 -0.002 0.000 0.192 251 K C 1.370 177.925 176.600 -0.075 0.000 1.029 251 K CA 0.276 56.505 56.287 -0.096 0.000 1.029 251 K CB 0.081 32.537 32.500 -0.073 0.000 0.814 251 K HN 0.333 nan 8.250 nan 0.000 0.503 252 M N -0.237 119.301 119.600 -0.104 0.000 2.589 252 M HA 0.229 4.708 4.480 -0.002 0.000 0.344 252 M C 1.001 177.328 176.300 0.046 0.000 1.168 252 M CA 0.056 55.324 55.300 -0.054 0.000 0.956 252 M CB 0.552 33.059 32.600 -0.155 0.000 1.370 252 M HN 0.090 nan 8.290 nan 0.000 0.518 253 M N -1.194 118.415 119.600 0.016 0.000 2.514 253 M HA 0.064 4.543 4.480 -0.002 0.000 0.258 253 M C 1.562 177.870 176.300 0.014 0.000 1.159 253 M CA 0.511 55.819 55.300 0.014 0.000 1.116 253 M CB 0.706 33.294 32.600 -0.020 0.000 1.333 253 M HN 0.118 nan 8.290 nan 0.000 0.487 254 V N -0.682 119.246 119.914 0.025 0.000 2.391 254 V HA 0.001 4.120 4.120 -0.002 0.000 0.237 254 V C 0.834 176.964 176.094 0.059 0.000 1.046 254 V CA 0.940 63.260 62.300 0.033 0.000 1.053 254 V CB -0.377 31.464 31.823 0.029 0.000 0.704 254 V HN 0.269 nan 8.190 nan 0.000 0.475 255 T N 3.562 118.172 114.554 0.093 0.000 2.867 255 T HA 0.178 4.527 4.350 -0.002 0.000 0.297 255 T C -2.421 172.370 174.700 0.153 0.000 0.989 255 T CA -0.587 61.578 62.100 0.108 0.000 1.159 255 T CB 0.543 69.513 68.868 0.170 0.000 0.928 255 T HN 0.224 nan 8.240 nan 0.000 0.538 256 P HA 0.088 nan 4.420 nan 0.000 0.268 256 P C 1.067 178.459 177.300 0.153 0.000 1.204 256 P CA -0.305 62.850 63.100 0.092 0.000 0.768 256 P CB 0.633 32.355 31.700 0.037 0.000 0.842 257 V N 3.371 123.379 119.914 0.157 0.000 2.490 257 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 257 V C 1.615 177.742 176.094 0.055 0.000 1.061 257 V CA 2.091 64.506 62.300 0.193 0.000 1.064 257 V CB -0.909 31.039 31.823 0.210 0.000 0.670 257 V HN 0.477 nan 8.190 nan 0.000 0.461 258 E N 0.253 120.455 120.200 0.004 0.000 2.085 258 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 258 E C 1.862 178.379 176.600 -0.138 0.000 0.994 258 E CA 1.812 58.162 56.400 -0.084 0.000 0.801 258 E CB -0.491 29.186 29.700 -0.038 0.000 0.743 258 E HN 0.601 nan 8.360 nan 0.000 0.453 259 L N 0.091 121.261 121.223 -0.089 0.000 2.072 259 L HA -0.102 4.238 4.340 -0.002 0.000 0.205 259 L C 2.087 178.850 176.870 -0.179 0.000 1.079 259 L CA 1.749 56.510 54.840 -0.132 0.000 0.752 259 L CB -0.328 41.655 42.059 -0.126 0.000 0.906 259 L HN 0.191 nan 8.230 nan 0.000 0.436 260 H N 0.106 119.103 119.070 -0.121 0.000 2.352 260 H HA -0.227 4.330 4.556 0.002 0.000 0.299 260 H C 2.186 177.286 175.328 -0.381 0.000 1.097 260 H CA 2.055 58.045 56.048 -0.096 0.000 1.311 260 H CB 0.066 29.880 29.762 0.086 0.000 1.377 260 H HN 0.399 nan 8.280 nan 0.000 0.504 261 K N 0.890 120.876 120.400 -0.691 0.000 2.002 261 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 261 K C 2.435 178.642 176.600 -0.655 0.000 1.048 261 K CA 1.021 56.464 56.287 -1.405 0.000 0.930 261 K CB 0.063 31.716 32.500 -1.413 0.000 0.714 261 K HN 0.056 nan 8.250 nan 0.000 0.438 262 R N 0.206 120.479 120.500 -0.378 0.000 2.091 262 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 262 R C 1.817 178.027 176.300 -0.151 0.000 1.136 262 R CA 1.284 57.258 56.100 -0.211 0.000 0.959 262 R CB -0.108 30.104 30.300 -0.147 0.000 0.856 262 R HN 0.180 nan 8.270 nan 0.000 0.437 263 L N 0.954 122.090 121.223 -0.145 0.000 2.558 263 L HA 0.039 4.378 4.340 -0.002 0.000 0.225 263 L C 0.292 177.144 176.870 -0.030 0.000 1.128 263 L CA 0.539 55.333 54.840 -0.077 0.000 0.868 263 L CB -1.024 40.987 42.059 -0.079 0.000 1.006 263 L HN 0.234 nan 8.230 nan 0.000 0.454 264 N N 0.454 119.117 118.700 -0.061 0.000 2.705 264 N HA -0.195 4.544 4.740 -0.002 0.000 0.255 264 N C 0.238 175.859 175.510 0.185 0.000 1.008 264 N CA 0.884 53.979 53.050 0.076 0.000 0.742 264 N CB -0.746 37.802 38.487 0.103 0.000 0.906 264 N HN 0.539 nan 8.380 nan 0.000 0.541 265 T N -2.200 112.492 114.554 0.230 0.000 2.748 265 T HA 0.172 4.521 4.350 -0.002 0.000 0.304 265 T C 1.466 176.340 174.700 0.290 0.000 1.041 265 T CA -0.255 62.001 62.100 0.259 0.000 1.033 265 T CB 0.915 70.001 68.868 0.363 0.000 0.995 265 T HN 0.084 nan 8.240 nan 0.000 0.536 266 K N 0.784 121.309 120.400 0.208 0.000 2.148 266 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 266 K C 2.248 178.944 176.600 0.159 0.000 1.050 266 K CA 0.761 57.144 56.287 0.160 0.000 0.942 266 K CB -0.981 31.585 32.500 0.110 0.000 0.724 266 K HN 0.515 nan 8.250 nan 0.000 0.446 267 V N 0.728 120.750 119.914 0.181 0.000 2.307 267 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 267 V C 2.160 178.342 176.094 0.148 0.000 1.045 267 V CA 1.470 63.836 62.300 0.110 0.000 1.024 267 V CB -0.636 31.191 31.823 0.007 0.000 0.651 267 V HN 0.460 nan 8.190 nan 0.000 0.449 268 W N 1.081 122.417 121.300 0.061 0.000 2.338 268 W HA -0.252 4.410 4.660 0.004 0.000 0.304 268 W C 2.241 178.858 176.519 0.163 0.000 1.212 268 W CA 2.186 59.596 57.345 0.107 0.000 1.264 268 W CB -0.201 29.335 29.460 0.128 0.000 1.142 268 W HN 0.341 nan 8.180 nan 0.000 0.512 269 Q N 0.279 120.152 119.800 0.122 0.000 2.016 269 Q HA -0.151 4.188 4.340 -0.002 0.000 0.200 269 Q C 2.649 178.638 176.000 -0.018 0.000 0.978 269 Q CA 2.160 57.981 55.803 0.031 0.000 0.833 269 Q CB -0.720 28.097 28.738 0.133 0.000 0.895 269 Q HN 0.258 nan 8.270 nan 0.000 0.427 270 A N 0.768 123.607 122.820 0.032 0.000 1.908 270 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 270 A C 1.948 179.534 177.584 0.002 0.000 1.181 270 A CA 1.719 53.766 52.037 0.018 0.000 0.627 270 A CB -0.945 18.076 19.000 0.034 0.000 0.818 270 A HN 0.495 nan 8.150 nan 0.000 0.445 271 H N -0.291 118.728 119.070 -0.085 0.000 2.353 271 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 271 H C 1.997 177.270 175.328 -0.090 0.000 1.090 271 H CA 1.990 57.999 56.048 -0.064 0.000 1.327 271 H CB 0.007 29.766 29.762 -0.004 0.000 1.383 271 H HN 0.458 nan 8.280 nan 0.000 0.508 272 T N 1.865 116.307 114.554 -0.188 0.000 2.777 272 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 272 T C 2.140 176.835 174.700 -0.009 0.000 1.040 272 T CA 1.038 63.071 62.100 -0.111 0.000 1.141 272 T CB -0.413 68.308 68.868 -0.244 0.000 0.868 272 T HN 0.160 nan 8.240 nan 0.000 0.444 273 L N 1.664 122.865 121.223 -0.037 0.000 2.046 273 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 273 L C 2.584 179.420 176.870 -0.058 0.000 1.077 273 L CA 1.911 56.744 54.840 -0.011 0.000 0.747 273 L CB -1.146 40.908 42.059 -0.009 0.000 0.896 273 L HN 0.220 nan 8.230 nan 0.000 0.432 274 A N -1.212 121.521 122.820 -0.145 0.000 1.877 274 A HA -0.240 4.079 4.320 -0.002 0.000 0.216 274 A C 2.123 179.516 177.584 -0.319 0.000 1.186 274 A CA 1.834 53.725 52.037 -0.244 0.000 0.620 274 A CB -1.399 17.405 19.000 -0.326 0.000 0.822 274 A HN 0.666 nan 8.150 nan 0.000 0.443 275 W N 0.342 121.355 121.300 -0.479 0.000 2.358 275 W HA -0.132 4.526 4.660 -0.002 0.000 0.303 275 W C 1.893 178.317 176.519 -0.158 0.000 1.208 275 W CA 0.965 57.957 57.345 -0.588 0.000 1.274 275 W CB -0.138 28.396 29.460 -1.543 0.000 1.138 275 W HN 0.337 nan 8.180 nan 0.000 0.515 276 D N -0.628 119.877 120.400 0.175 0.000 2.116 276 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 276 D C 2.059 178.461 176.300 0.171 0.000 0.998 276 D CA 2.301 56.455 54.000 0.257 0.000 0.836 276 D CB -0.975 39.932 40.800 0.178 0.000 0.951 276 D HN 0.052 nan 8.370 nan 0.000 0.449 277 T N 0.801 115.399 114.554 0.074 0.000 2.746 277 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 277 T C 2.241 176.967 174.700 0.043 0.000 1.039 277 T CA 0.618 62.740 62.100 0.037 0.000 1.142 277 T CB -0.233 68.640 68.868 0.009 0.000 0.866 277 T HN 0.157 nan 8.240 nan 0.000 0.444 278 I N 0.049 120.649 120.570 0.050 0.000 2.179 278 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 278 I C 2.043 178.114 176.117 -0.076 0.000 1.088 278 I CA 1.508 62.844 61.300 0.059 0.000 1.357 278 I CB -0.405 37.522 38.000 -0.123 0.000 1.051 278 I HN 0.147 nan 8.210 nan 0.000 0.409 279 F N 0.944 120.915 119.950 0.035 0.000 2.134 279 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 279 F C 2.559 178.267 175.800 -0.153 0.000 1.097 279 F CA 1.551 59.542 58.000 -0.016 0.000 1.264 279 F CB -0.339 38.708 39.000 0.078 0.000 1.001 279 F HN -0.071 nan 8.300 nan 0.000 0.479 280 K N -0.132 120.298 120.400 0.049 0.000 2.283 280 K HA -0.116 4.203 4.320 -0.002 0.000 0.202 280 K C 1.861 178.348 176.600 -0.189 0.000 1.048 280 K CA 1.458 57.705 56.287 -0.066 0.000 0.948 280 K CB -0.055 32.429 32.500 -0.028 0.000 0.742 280 K HN 0.155 nan 8.250 nan 0.000 0.458 281 S N -0.210 115.312 115.700 -0.296 0.000 2.439 281 S HA -0.023 4.446 4.470 -0.002 0.000 0.224 281 S C 1.760 176.007 174.600 -0.589 0.000 1.029 281 S CA 0.488 58.383 58.200 -0.509 0.000 0.946 281 S CB 0.314 62.974 63.200 -0.900 0.000 0.797 281 S HN 0.074 nan 8.310 nan 0.000 0.504 282 V N 2.245 121.836 119.914 -0.539 0.000 2.407 282 V HA -0.077 4.042 4.120 -0.002 0.000 0.245 282 V C 2.167 178.063 176.094 -0.330 0.000 1.041 282 V CA 1.390 63.399 62.300 -0.485 0.000 1.040 282 V CB -0.442 31.194 31.823 -0.310 0.000 0.671 282 V HN 0.380 nan 8.190 nan 0.000 0.455 283 K N 0.249 120.423 120.400 -0.375 0.000 2.020 283 K HA -0.197 4.122 4.320 -0.002 0.000 0.212 283 K C -0.118 176.355 176.600 -0.213 0.000 1.050 283 K CA 2.153 58.138 56.287 -0.503 0.000 0.929 283 K CB -1.483 30.581 32.500 -0.727 0.000 0.714 283 K HN 0.438 nan 8.250 nan 0.000 0.443 284 P HA -0.111 nan 4.420 nan 0.000 0.217 284 P C 0.989 178.228 177.300 -0.101 0.000 1.150 284 P CA 1.106 64.127 63.100 -0.131 0.000 0.832 284 P CB -0.010 31.597 31.700 -0.155 0.000 0.787 285 C N -1.038 118.175 119.300 -0.145 0.000 2.432 285 C HA -0.096 4.363 4.460 -0.002 0.000 0.277 285 C C 2.678 177.706 174.990 0.064 0.000 1.249 285 C CA 0.644 59.616 59.018 -0.078 0.000 1.725 285 C CB -1.699 25.904 27.740 -0.228 0.000 2.028 285 C HN 0.176 nan 8.230 nan 0.000 0.477 286 I N 0.935 121.570 120.570 0.108 0.000 2.286 286 I HA -0.148 4.021 4.170 -0.002 0.000 0.245 286 I C 2.116 178.281 176.117 0.080 0.000 1.104 286 I CA 1.419 62.821 61.300 0.171 0.000 1.397 286 I CB -0.595 37.586 38.000 0.301 0.000 1.072 286 I HN 0.296 nan 8.210 nan 0.000 0.417 287 D N 1.101 121.552 120.400 0.085 0.000 2.104 287 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 287 D C 1.888 178.182 176.300 -0.011 0.000 0.994 287 D CA 1.269 55.285 54.000 0.027 0.000 0.830 287 D CB -0.507 40.315 40.800 0.037 0.000 0.959 287 D HN 0.255 nan 8.370 nan 0.000 0.452 288 N N 0.436 119.130 118.700 -0.011 0.000 2.166 288 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 288 N C 1.755 177.252 175.510 -0.021 0.000 1.019 288 N CA 0.551 53.584 53.050 -0.027 0.000 0.856 288 N CB -0.226 38.239 38.487 -0.037 0.000 0.993 288 N HN 0.237 nan 8.380 nan 0.000 0.426 289 R N 0.212 120.725 120.500 0.023 0.000 2.075 289 R HA -0.005 4.334 4.340 -0.002 0.000 0.232 289 R C 1.633 177.979 176.300 0.077 0.000 1.126 289 R CA 0.764 56.909 56.100 0.075 0.000 0.963 289 R CB -0.184 30.182 30.300 0.110 0.000 0.858 289 R HN 0.015 nan 8.270 nan 0.000 0.435 290 L N 1.487 122.708 121.223 -0.002 0.000 2.046 290 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 290 L C 2.575 179.450 176.870 0.008 0.000 1.077 290 L CA 1.820 56.635 54.840 -0.041 0.000 0.747 290 L CB -1.012 40.910 42.059 -0.228 0.000 0.896 290 L HN 0.358 nan 8.230 nan 0.000 0.432 291 Q N -0.545 119.242 119.800 -0.021 0.000 2.046 291 Q HA -0.240 4.099 4.340 -0.002 0.000 0.200 291 Q C 2.428 178.389 176.000 -0.065 0.000 0.975 291 Q CA 1.468 57.257 55.803 -0.023 0.000 0.836 291 Q CB -0.109 28.610 28.738 -0.033 0.000 0.896 291 Q HN 0.356 nan 8.270 nan 0.000 0.428 292 R N -0.775 119.638 120.500 -0.146 0.000 2.117 292 R HA -0.190 4.149 4.340 -0.002 0.000 0.243 292 R C 0.712 176.742 176.300 -0.450 0.000 1.143 292 R CA 1.841 57.729 56.100 -0.355 0.000 0.968 292 R CB -0.072 29.889 30.300 -0.564 0.000 0.863 292 R HN 0.378 nan 8.270 nan 0.000 0.444 293 Y N -0.503 119.793 120.300 -0.006 0.000 2.636 293 Y HA 0.151 4.700 4.550 -0.002 0.000 0.260 293 Y C 1.868 177.772 175.900 0.008 0.000 1.177 293 Y CA 0.134 58.233 58.100 -0.002 0.000 1.209 293 Y CB 0.593 39.045 38.460 -0.013 0.000 1.166 293 Y HN 0.133 nan 8.280 nan 0.000 0.531 294 S N -0.368 115.395 115.700 0.105 0.000 2.440 294 S HA -0.209 4.260 4.470 -0.002 0.000 0.238 294 S C 1.239 175.882 174.600 0.071 0.000 1.010 294 S CA 1.226 59.484 58.200 0.097 0.000 0.972 294 S CB -0.154 63.094 63.200 0.079 0.000 0.774 294 S HN 0.589 nan 8.310 nan 0.000 0.501 295 Q N 0.300 120.136 119.800 0.060 0.000 2.172 295 Q HA 0.271 4.610 4.340 -0.002 0.000 0.217 295 Q C -0.567 175.467 176.000 0.057 0.000 0.832 295 Q CA -0.031 55.799 55.803 0.045 0.000 1.010 295 Q CB 0.522 29.276 28.738 0.026 0.000 1.133 295 Q HN 0.676 nan 8.270 nan 0.000 0.489 296 Q N 1.379 121.233 119.800 0.091 0.000 3.064 296 Q HA 0.289 4.628 4.340 -0.002 0.000 0.258 296 Q C -2.591 173.449 176.000 0.068 0.000 0.972 296 Q CA -1.820 54.040 55.803 0.096 0.000 0.761 296 Q CB 1.261 30.100 28.738 0.169 0.000 1.281 296 Q HN 0.018 nan 8.270 nan 0.000 0.455 297 P HA 0.066 nan 4.420 nan 0.000 0.268 297 P C 0.918 178.213 177.300 -0.010 0.000 1.204 297 P CA 0.761 63.862 63.100 0.003 0.000 0.768 297 P CB 0.935 32.631 31.700 -0.005 0.000 0.842 298 G N 2.344 111.125 108.800 -0.032 0.000 2.199 298 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.254 298 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.254 298 G C 1.007 175.874 174.900 -0.055 0.000 0.982 298 G CA 0.350 45.427 45.100 -0.038 0.000 0.632 298 G HN 0.718 nan 8.290 nan 0.000 0.529 299 A N -0.569 122.206 122.820 -0.075 0.000 2.132 299 A HA 0.525 4.844 4.320 -0.002 0.000 0.213 299 A C 0.757 178.144 177.584 -0.328 0.000 1.154 299 A CA 1.758 53.715 52.037 -0.134 0.000 0.753 299 A CB 0.128 19.104 19.000 -0.041 0.000 0.826 299 A HN 0.761 nan 8.150 nan 0.000 0.469 300 D N -2.155 118.040 120.400 -0.342 0.000 2.970 300 D HA 0.398 5.037 4.640 -0.002 0.000 0.230 300 D C 0.505 176.680 176.300 -0.209 0.000 1.276 300 D CA -0.668 53.079 54.000 -0.422 0.000 0.910 300 D CB 0.756 41.041 40.800 -0.859 0.000 1.590 300 D HN 0.109 nan 8.370 nan 0.000 0.551 301 F N 3.370 123.205 119.950 -0.191 0.000 2.216 301 F HA -0.012 4.514 4.527 -0.002 0.000 0.300 301 F C 0.951 176.657 175.800 -0.157 0.000 1.085 301 F CA 0.680 58.588 58.000 -0.154 0.000 1.326 301 F CB -0.266 38.657 39.000 -0.128 0.000 1.027 301 F HN 0.381 nan 8.300 nan 0.000 0.497 302 L N 0.272 120.878 121.223 -1.029 0.000 2.102 302 L HA -0.024 4.315 4.340 -0.002 0.000 0.202 302 L C 2.401 179.070 176.870 -0.335 0.000 1.076 302 L CA 1.275 55.611 54.840 -0.840 0.000 0.761 302 L CB -0.951 40.609 42.059 -0.831 0.000 0.921 302 L HN 0.388 nan 8.230 nan 0.000 0.444 303 C N -0.180 118.995 119.300 -0.208 0.000 2.413 303 C HA -0.172 4.287 4.460 -0.002 0.000 0.276 303 C C 2.359 177.330 174.990 -0.031 0.000 1.236 303 C CA 0.776 59.782 59.018 -0.020 0.000 1.735 303 C CB -1.039 26.725 27.740 0.040 0.000 2.031 303 C HN 0.554 nan 8.230 nan 0.000 0.474 304 D N 0.951 121.289 120.400 -0.104 0.000 2.116 304 D HA -0.112 4.527 4.640 -0.002 0.000 0.193 304 D C 1.887 178.098 176.300 -0.147 0.000 0.998 304 D CA 1.212 55.146 54.000 -0.110 0.000 0.836 304 D CB -0.482 40.261 40.800 -0.096 0.000 0.951 304 D HN 0.477 nan 8.370 nan 0.000 0.449 305 I N -0.187 120.276 120.570 -0.179 0.000 2.163 305 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 305 I C 2.370 178.407 176.117 -0.135 0.000 1.085 305 I CA 1.082 62.250 61.300 -0.219 0.000 1.347 305 I CB -0.314 37.456 38.000 -0.382 0.000 1.044 305 I HN 0.049 nan 8.210 nan 0.000 0.408 306 Y N 1.391 121.563 120.300 -0.213 0.000 2.145 306 Y HA -0.295 4.254 4.550 -0.002 0.000 0.286 306 Y C 2.643 178.449 175.900 -0.156 0.000 1.145 306 Y CA 1.602 59.612 58.100 -0.151 0.000 1.148 306 Y CB 0.038 38.428 38.460 -0.117 0.000 0.981 306 Y HN 0.170 nan 8.280 nan 0.000 0.507 307 Q N -0.779 118.876 119.800 -0.241 0.000 2.269 307 Q HA -0.100 4.239 4.340 -0.002 0.000 0.201 307 Q C 1.869 177.567 176.000 -0.504 0.000 0.946 307 Q CA 1.180 56.781 55.803 -0.338 0.000 0.877 307 Q CB 0.243 28.887 28.738 -0.156 0.000 0.963 307 Q HN 0.633 nan 8.270 nan 0.000 0.472 308 Q N -0.583 118.928 119.800 -0.483 0.000 2.471 308 Q HA 0.024 4.363 4.340 -0.002 0.000 0.241 308 Q C 0.771 176.436 176.000 -0.558 0.000 0.886 308 Q CA 0.402 55.908 55.803 -0.496 0.000 0.953 308 Q CB 0.766 29.361 28.738 -0.238 0.000 1.108 308 Q HN 0.287 nan 8.270 nan 0.000 0.575 309 D N -0.045 120.114 120.400 -0.402 0.000 2.354 309 D HA -0.013 4.626 4.640 -0.002 0.000 0.209 309 D C -0.253 175.966 176.300 -0.135 0.000 1.015 309 D CA 0.369 54.236 54.000 -0.222 0.000 0.867 309 D CB 0.363 41.072 40.800 -0.153 0.000 0.933 309 D HN 0.227 nan 8.370 nan 0.000 0.520 310 H N -0.444 118.567 119.070 -0.099 0.000 2.862 310 H HA -0.152 4.403 4.556 -0.002 0.000 0.290 310 H C -0.203 175.091 175.328 -0.057 0.000 1.211 310 H CA 0.112 56.092 56.048 -0.114 0.000 1.140 310 H CB -1.985 27.716 29.762 -0.102 0.000 1.341 310 H HN 0.147 nan 8.280 nan 0.000 0.392 311 L N 1.780 123.034 121.223 0.053 0.000 2.410 311 L HA 0.116 4.455 4.340 -0.002 0.000 0.273 311 L C 1.202 178.160 176.870 0.146 0.000 1.152 311 L CA 0.513 55.407 54.840 0.090 0.000 0.855 311 L CB 0.968 43.083 42.059 0.093 0.000 1.129 311 L HN 0.380 nan 8.230 nan 0.000 0.463 312 S N 2.870 118.633 115.700 0.104 0.000 2.584 312 S HA 0.154 4.623 4.470 -0.002 0.000 0.270 312 S C 1.112 175.731 174.600 0.032 0.000 1.346 312 S CA -0.502 57.764 58.200 0.110 0.000 1.018 312 S CB 0.580 63.806 63.200 0.043 0.000 0.899 312 S HN 0.592 nan 8.310 nan 0.000 0.542 313 K N 0.971 121.340 120.400 -0.052 0.000 2.063 313 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 313 K C 2.190 178.277 176.600 -0.856 0.000 1.048 313 K CA 1.671 57.658 56.287 -0.500 0.000 0.928 313 K CB -0.286 31.953 32.500 -0.436 0.000 0.713 313 K HN 0.690 nan 8.250 nan 0.000 0.442 314 K N 1.578 121.755 120.400 -0.371 0.000 2.032 314 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 314 K C 1.808 178.396 176.600 -0.021 0.000 1.048 314 K CA 1.765 57.988 56.287 -0.107 0.000 0.927 314 K CB 0.048 32.563 32.500 0.026 0.000 0.712 314 K HN 0.165 nan 8.250 nan 0.000 0.441 315 E N 0.449 120.638 120.200 -0.018 0.000 2.110 315 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 315 E C 2.060 178.721 176.600 0.102 0.000 0.988 315 E CA 1.132 57.574 56.400 0.069 0.000 0.804 315 E CB -0.012 29.735 29.700 0.079 0.000 0.745 315 E HN 0.310 nan 8.360 nan 0.000 0.458 316 L N -0.122 121.104 121.223 0.005 0.000 2.156 316 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 316 L C 2.101 179.059 176.870 0.146 0.000 1.095 316 L CA 0.975 55.862 54.840 0.079 0.000 0.770 316 L CB -0.416 41.622 42.059 -0.036 0.000 0.914 316 L HN 0.251 nan 8.230 nan 0.000 0.439 317 Y N -0.182 120.225 120.300 0.177 0.000 2.114 317 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 317 Y C 2.766 178.790 175.900 0.207 0.000 1.143 317 Y CA 0.549 58.773 58.100 0.205 0.000 1.135 317 Y CB -0.444 38.203 38.460 0.312 0.000 0.980 317 Y HN 0.161 nan 8.280 nan 0.000 0.499 318 A N 0.411 123.504 122.820 0.456 0.000 1.908 318 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 318 A C 2.372 180.058 177.584 0.169 0.000 1.181 318 A CA 1.932 54.185 52.037 0.361 0.000 0.627 318 A CB -1.179 18.043 19.000 0.370 0.000 0.818 318 A HN 0.461 nan 8.150 nan 0.000 0.445 319 A N -0.746 122.140 122.820 0.110 0.000 1.872 319 A HA 0.070 4.389 4.320 -0.002 0.000 0.214 319 A C 2.223 179.700 177.584 -0.178 0.000 1.187 319 A CA 1.615 53.599 52.037 -0.089 0.000 0.614 319 A CB -0.912 17.958 19.000 -0.216 0.000 0.826 319 A HN 0.378 nan 8.150 nan 0.000 0.442 320 V N -0.147 119.745 119.914 -0.037 0.000 2.343 320 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 320 V C 2.735 178.838 176.094 0.016 0.000 1.051 320 V CA 2.469 64.773 62.300 0.006 0.000 1.036 320 V CB -1.312 30.604 31.823 0.155 0.000 0.654 320 V HN 0.595 nan 8.190 nan 0.000 0.451 321 T N -0.083 114.501 114.554 0.049 0.000 2.635 321 T HA -0.245 4.104 4.350 -0.002 0.000 0.267 321 T C 1.786 176.471 174.700 -0.025 0.000 1.040 321 T CA 1.969 64.066 62.100 -0.005 0.000 1.156 321 T CB -0.297 68.477 68.868 -0.158 0.000 0.863 321 T HN 0.631 nan 8.240 nan 0.000 0.430 322 E N 0.372 120.570 120.200 -0.003 0.000 2.150 322 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 322 E C 2.132 178.723 176.600 -0.015 0.000 0.985 322 E CA 0.493 56.908 56.400 0.024 0.000 0.814 322 E CB -0.189 29.568 29.700 0.094 0.000 0.752 322 E HN 0.228 nan 8.360 nan 0.000 0.466 323 L N 1.466 122.644 121.223 -0.076 0.000 1.970 323 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 323 L C 2.581 179.389 176.870 -0.105 0.000 1.071 323 L CA 1.823 56.601 54.840 -0.103 0.000 0.751 323 L CB -0.981 40.988 42.059 -0.150 0.000 0.889 323 L HN 0.149 nan 8.230 nan 0.000 0.432 324 Q N -0.676 119.050 119.800 -0.123 0.000 2.061 324 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 324 Q C 2.315 178.225 176.000 -0.151 0.000 0.984 324 Q CA 1.804 57.506 55.803 -0.169 0.000 0.846 324 Q CB -0.154 28.501 28.738 -0.138 0.000 0.902 324 Q HN 0.499 nan 8.270 nan 0.000 0.421 325 L N -0.026 121.131 121.223 -0.111 0.000 2.083 325 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 325 L C 2.526 179.378 176.870 -0.030 0.000 1.083 325 L CA 1.008 55.789 54.840 -0.098 0.000 0.752 325 L CB -0.529 41.462 42.059 -0.114 0.000 0.899 325 L HN 0.269 nan 8.230 nan 0.000 0.433 326 A N -0.297 122.522 122.820 -0.002 0.000 2.014 326 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 326 A C 2.474 180.053 177.584 -0.009 0.000 1.163 326 A CA 1.340 53.393 52.037 0.027 0.000 0.652 326 A CB -0.408 18.621 19.000 0.048 0.000 0.808 326 A HN 0.372 nan 8.150 nan 0.000 0.449 327 A N -0.540 122.244 122.820 -0.061 0.000 1.874 327 A HA 0.139 4.458 4.320 -0.002 0.000 0.214 327 A C 2.187 179.705 177.584 -0.109 0.000 1.189 327 A CA 1.457 53.440 52.037 -0.090 0.000 0.615 327 A CB -0.831 18.078 19.000 -0.151 0.000 0.830 327 A HN 0.281 nan 8.150 nan 0.000 0.443 328 V N 0.060 119.890 119.914 -0.140 0.000 2.223 328 V HA -0.256 3.863 4.120 -0.002 0.000 0.244 328 V C 2.560 178.585 176.094 -0.115 0.000 1.045 328 V CA 2.358 64.560 62.300 -0.163 0.000 1.000 328 V CB -0.720 31.017 31.823 -0.143 0.000 0.635 328 V HN 0.710 nan 8.190 nan 0.000 0.445 329 E N -0.536 119.616 120.200 -0.080 0.000 2.072 329 E HA -0.211 4.138 4.350 -0.002 0.000 0.190 329 E C 2.355 178.973 176.600 0.029 0.000 0.982 329 E CA 1.534 57.897 56.400 -0.062 0.000 0.803 329 E CB -0.104 29.573 29.700 -0.038 0.000 0.755 329 E HN 0.585 nan 8.360 nan 0.000 0.453 330 T N -0.709 113.865 114.554 0.034 0.000 2.821 330 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 330 T C 1.794 176.542 174.700 0.079 0.000 1.046 330 T CA 1.963 64.100 62.100 0.062 0.000 1.139 330 T CB -0.252 68.635 68.868 0.032 0.000 0.871 330 T HN 0.141 nan 8.240 nan 0.000 0.454 331 T N 1.491 116.076 114.554 0.052 0.000 2.777 331 T HA 0.143 4.492 4.350 -0.002 0.000 0.266 331 T C 2.294 177.104 174.700 0.183 0.000 1.040 331 T CA 1.138 63.292 62.100 0.090 0.000 1.141 331 T CB -0.664 68.203 68.868 -0.002 0.000 0.868 331 T HN 0.481 nan 8.240 nan 0.000 0.444 332 A N 2.129 125.034 122.820 0.142 0.000 1.933 332 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 332 A C 2.273 180.004 177.584 0.244 0.000 1.175 332 A CA 1.477 53.641 52.037 0.212 0.000 0.628 332 A CB -0.727 18.302 19.000 0.048 0.000 0.814 332 A HN 0.503 nan 8.150 nan 0.000 0.444 333 N N 0.008 118.866 118.700 0.263 0.000 2.120 333 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 333 N C 1.846 177.479 175.510 0.205 0.000 1.024 333 N CA 1.695 54.914 53.050 0.282 0.000 0.852 333 N CB -0.086 38.573 38.487 0.287 0.000 1.003 333 N HN 0.373 nan 8.380 nan 0.000 0.424 334 S N 1.392 117.228 115.700 0.226 0.000 2.368 334 S HA -0.024 4.445 4.470 -0.002 0.000 0.225 334 S C 1.968 176.700 174.600 0.220 0.000 1.030 334 S CA 0.333 58.675 58.200 0.236 0.000 0.999 334 S CB -0.266 63.031 63.200 0.161 0.000 0.844 334 S HN 0.334 nan 8.310 nan 0.000 0.459 335 L N 0.855 122.195 121.223 0.194 0.000 2.042 335 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 335 L C 2.412 179.358 176.870 0.127 0.000 1.076 335 L CA 1.719 56.649 54.840 0.150 0.000 0.749 335 L CB -0.363 41.764 42.059 0.112 0.000 0.893 335 L HN 0.437 nan 8.230 nan 0.000 0.432 336 M N -1.121 118.529 119.600 0.083 0.000 2.086 336 M HA -0.284 4.195 4.480 -0.002 0.000 0.261 336 M C 2.038 178.308 176.300 -0.050 0.000 1.067 336 M CA 2.301 57.577 55.300 -0.040 0.000 1.116 336 M CB -0.412 32.062 32.600 -0.211 0.000 1.348 336 M HN 0.206 nan 8.290 nan 0.000 0.407 337 W N -0.139 121.207 121.300 0.077 0.000 2.363 337 W HA -0.190 4.469 4.660 -0.002 0.000 0.296 337 W C 2.157 178.740 176.519 0.106 0.000 1.212 337 W CA 0.367 57.764 57.345 0.087 0.000 1.260 337 W CB -0.321 29.171 29.460 0.052 0.000 1.131 337 W HN 0.304 nan 8.180 nan 0.000 0.530 338 I N 0.420 121.175 120.570 0.308 0.000 2.315 338 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 338 I C 2.037 178.221 176.117 0.112 0.000 1.117 338 I CA 1.663 63.080 61.300 0.195 0.000 1.404 338 I CB -0.649 37.468 38.000 0.194 0.000 1.071 338 I HN -0.060 nan 8.210 nan 0.000 0.419 339 L N -0.853 120.446 121.223 0.127 0.000 2.083 339 L HA -0.242 4.097 4.340 -0.002 0.000 0.209 339 L C 2.513 179.406 176.870 0.039 0.000 1.083 339 L CA 1.678 56.568 54.840 0.082 0.000 0.752 339 L CB -1.016 41.118 42.059 0.126 0.000 0.899 339 L HN 0.357 nan 8.230 nan 0.000 0.433 340 Y N 1.058 121.340 120.300 -0.030 0.000 2.220 340 Y HA -0.162 4.387 4.550 -0.001 0.000 0.291 340 Y C 2.493 178.341 175.900 -0.087 0.000 1.129 340 Y CA 1.401 59.478 58.100 -0.038 0.000 1.161 340 Y CB -0.238 38.251 38.460 0.049 0.000 0.997 340 Y HN 0.165 nan 8.280 nan 0.000 0.522 341 N N 0.266 118.831 118.700 -0.225 0.000 2.223 341 N HA -0.148 4.591 4.740 -0.002 0.000 0.185 341 N C 1.672 176.767 175.510 -0.692 0.000 1.016 341 N CA 1.157 53.827 53.050 -0.632 0.000 0.863 341 N CB -0.309 37.684 38.487 -0.822 0.000 0.983 341 N HN 0.313 nan 8.380 nan 0.000 0.429 342 L N 1.271 122.264 121.223 -0.384 0.000 2.027 342 L HA -0.083 4.256 4.340 -0.002 0.000 0.206 342 L C 2.499 179.251 176.870 -0.197 0.000 1.074 342 L CA 1.380 56.089 54.840 -0.218 0.000 0.745 342 L CB -1.423 40.599 42.059 -0.062 0.000 0.898 342 L HN 0.210 nan 8.230 nan 0.000 0.433 343 S N -1.233 114.332 115.700 -0.224 0.000 2.442 343 S HA -0.154 4.315 4.470 -0.002 0.000 0.236 343 S C 1.965 176.428 174.600 -0.229 0.000 1.007 343 S CA 0.627 58.702 58.200 -0.207 0.000 0.965 343 S CB -0.251 62.825 63.200 -0.206 0.000 0.773 343 S HN 0.322 nan 8.310 nan 0.000 0.504 344 R N 1.581 121.879 120.500 -0.337 0.000 2.300 344 R HA 0.290 4.629 4.340 -0.002 0.000 0.199 344 R C -0.174 176.018 176.300 -0.180 0.000 0.920 344 R CA 0.200 56.120 56.100 -0.301 0.000 1.046 344 R CB -0.302 29.721 30.300 -0.461 0.000 0.984 344 R HN 0.514 nan 8.270 nan 0.000 0.493 345 N N 0.600 119.208 118.700 -0.154 0.000 2.752 345 N HA 0.162 4.901 4.740 -0.002 0.000 0.260 345 N C -2.387 173.138 175.510 0.025 0.000 1.562 345 N CA -1.119 51.916 53.050 -0.025 0.000 0.788 345 N CB 1.931 40.455 38.487 0.062 0.000 1.192 345 N HN -0.145 nan 8.380 nan 0.000 0.503 346 P HA -0.130 nan 4.420 nan 0.000 0.218 346 P C 1.344 178.673 177.300 0.048 0.000 1.148 346 P CA 1.367 64.478 63.100 0.018 0.000 0.822 346 P CB 0.559 32.261 31.700 0.002 0.000 0.784 347 Q N -0.484 119.352 119.800 0.060 0.000 2.050 347 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 347 Q C 2.311 178.376 176.000 0.109 0.000 0.980 347 Q CA 1.759 57.601 55.803 0.065 0.000 0.840 347 Q CB -0.832 27.941 28.738 0.059 0.000 0.898 347 Q HN 0.172 nan 8.270 nan 0.000 0.424 348 A N 0.878 123.815 122.820 0.194 0.000 1.933 348 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 348 A C 1.997 179.781 177.584 0.334 0.000 1.175 348 A CA 1.677 53.925 52.037 0.351 0.000 0.628 348 A CB -0.561 18.739 19.000 0.501 0.000 0.814 348 A HN 0.413 nan 8.150 nan 0.000 0.444 349 Q N -1.033 118.888 119.800 0.201 0.000 2.119 349 Q HA -0.145 4.194 4.340 -0.002 0.000 0.201 349 Q C 2.363 178.435 176.000 0.121 0.000 0.972 349 Q CA 0.910 56.804 55.803 0.152 0.000 0.847 349 Q CB -0.089 28.694 28.738 0.076 0.000 0.903 349 Q HN 0.509 nan 8.270 nan 0.000 0.433 350 R N 0.270 120.819 120.500 0.082 0.000 2.066 350 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 350 R C 2.276 178.583 176.300 0.012 0.000 1.131 350 R CA 0.983 57.107 56.100 0.040 0.000 0.955 350 R CB -0.335 29.976 30.300 0.019 0.000 0.851 350 R HN 0.229 nan 8.270 nan 0.000 0.432 351 R N 0.841 121.326 120.500 -0.025 0.000 2.127 351 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 351 R C 2.243 178.471 176.300 -0.120 0.000 1.134 351 R CA 0.906 56.883 56.100 -0.204 0.000 0.975 351 R CB -0.450 29.553 30.300 -0.495 0.000 0.865 351 R HN 0.271 nan 8.270 nan 0.000 0.447 352 L N 0.473 121.787 121.223 0.152 0.000 2.044 352 L HA -0.144 4.195 4.340 -0.002 0.000 0.205 352 L C 2.411 179.361 176.870 0.133 0.000 1.075 352 L CA 0.989 55.993 54.840 0.274 0.000 0.747 352 L CB -0.352 41.897 42.059 0.316 0.000 0.903 352 L HN 0.276 nan 8.230 nan 0.000 0.435 353 L N -0.280 120.998 121.223 0.091 0.000 2.042 353 L HA -0.315 4.024 4.340 -0.002 0.000 0.210 353 L C 2.545 179.432 176.870 0.028 0.000 1.076 353 L CA 1.612 56.486 54.840 0.056 0.000 0.749 353 L CB -0.240 41.846 42.059 0.045 0.000 0.893 353 L HN 0.450 nan 8.230 nan 0.000 0.432 354 Q N -0.438 119.367 119.800 0.009 0.000 2.112 354 Q HA -0.314 4.025 4.340 -0.002 0.000 0.206 354 Q C 2.035 178.031 176.000 -0.006 0.000 0.987 354 Q CA 2.323 58.119 55.803 -0.012 0.000 0.858 354 Q CB -0.091 28.623 28.738 -0.040 0.000 0.905 354 Q HN 0.513 nan 8.270 nan 0.000 0.420 355 E N -0.369 119.837 120.200 0.009 0.000 2.031 355 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 355 E C 1.961 178.573 176.600 0.021 0.000 0.994 355 E CA 1.377 57.792 56.400 0.024 0.000 0.800 355 E CB 0.108 29.851 29.700 0.072 0.000 0.752 355 E HN 0.138 nan 8.360 nan 0.000 0.447 356 V N 1.096 121.029 119.914 0.031 0.000 2.255 356 V HA -0.324 3.795 4.120 -0.002 0.000 0.247 356 V C 2.436 178.522 176.094 -0.014 0.000 1.051 356 V CA 2.239 64.545 62.300 0.010 0.000 1.018 356 V CB -0.615 31.220 31.823 0.019 0.000 0.641 356 V HN 0.360 nan 8.190 nan 0.000 0.445 357 Q N -0.498 119.295 119.800 -0.011 0.000 2.170 357 Q HA -0.191 4.148 4.340 -0.002 0.000 0.203 357 Q C 2.534 178.521 176.000 -0.022 0.000 0.976 357 Q CA 1.824 57.614 55.803 -0.022 0.000 0.858 357 Q CB -0.259 28.468 28.738 -0.017 0.000 0.907 357 Q HN 0.700 nan 8.270 nan 0.000 0.433 358 S N -0.215 115.475 115.700 -0.016 0.000 2.357 358 S HA -0.088 4.381 4.470 -0.002 0.000 0.221 358 S C 1.899 176.489 174.600 -0.016 0.000 1.031 358 S CA 1.126 59.317 58.200 -0.016 0.000 0.982 358 S CB -0.040 63.152 63.200 -0.013 0.000 0.853 358 S HN 0.202 nan 8.310 nan 0.000 0.458 359 V N 1.056 120.961 119.914 -0.015 0.000 3.129 359 V HA 0.301 4.420 4.120 -0.002 0.000 0.259 359 V C 0.486 176.564 176.094 -0.027 0.000 1.116 359 V CA 0.796 63.086 62.300 -0.016 0.000 1.127 359 V CB -0.589 31.228 31.823 -0.010 0.000 0.742 359 V HN 0.450 nan 8.190 nan 0.000 0.474 360 L N 0.937 122.138 121.223 -0.037 0.000 2.475 360 L HA 0.399 4.738 4.340 -0.002 0.000 0.253 360 L C -2.745 174.089 176.870 -0.059 0.000 1.483 360 L CA -1.372 53.434 54.840 -0.057 0.000 0.869 360 L CB 1.252 43.259 42.059 -0.085 0.000 1.086 360 L HN 0.059 nan 8.230 nan 0.000 0.514 361 P HA 0.163 nan 4.420 nan 0.000 0.270 361 P C -0.250 177.019 177.300 -0.052 0.000 1.223 361 P CA 0.177 63.251 63.100 -0.042 0.000 0.785 361 P CB 0.545 32.227 31.700 -0.032 0.000 0.923 362 D N -0.196 120.174 120.400 -0.049 0.000 3.301 362 D HA -0.224 4.415 4.640 -0.002 0.000 0.217 362 D C -0.194 176.058 176.300 -0.080 0.000 1.548 362 D CA 1.094 55.061 54.000 -0.055 0.000 1.118 362 D CB -1.264 39.507 40.800 -0.049 0.000 0.684 362 D HN 0.441 nan 8.370 nan 0.000 0.821 363 N N 0.710 119.354 118.700 -0.093 0.000 3.040 363 N HA 0.183 4.922 4.740 -0.002 0.000 0.305 363 N C -0.932 174.475 175.510 -0.172 0.000 1.611 363 N CA -0.177 52.787 53.050 -0.143 0.000 1.049 363 N CB 0.645 39.051 38.487 -0.135 0.000 1.342 363 N HN 0.241 nan 8.380 nan 0.000 0.497 364 Q N 0.445 120.152 119.800 -0.154 0.000 2.289 364 Q HA 0.093 4.432 4.340 -0.002 0.000 0.273 364 Q C -0.390 175.471 176.000 -0.233 0.000 1.029 364 Q CA 0.120 55.837 55.803 -0.144 0.000 0.896 364 Q CB 0.438 29.117 28.738 -0.097 0.000 1.182 364 Q HN 0.300 nan 8.270 nan 0.000 0.385 365 T N 7.548 121.974 114.554 -0.213 0.000 2.800 365 T HA 0.049 4.398 4.350 -0.002 0.000 0.283 365 T C -2.258 172.340 174.700 -0.171 0.000 0.999 365 T CA -0.741 61.209 62.100 -0.250 0.000 1.176 365 T CB 0.037 68.893 68.868 -0.020 0.000 0.973 365 T HN 0.511 nan 8.240 nan 0.000 0.519 366 P HA 0.287 nan 4.420 nan 0.000 0.269 366 P C 0.120 177.456 177.300 0.060 0.000 1.209 366 P CA -0.196 62.859 63.100 -0.075 0.000 0.776 366 P CB 0.689 32.349 31.700 -0.067 0.000 0.876 367 R N 0.949 121.481 120.500 0.054 0.000 2.867 367 R HA 0.600 4.939 4.340 -0.002 0.000 0.268 367 R C 1.075 177.418 176.300 0.072 0.000 1.014 367 R CA -0.841 55.304 56.100 0.075 0.000 0.946 367 R CB 1.588 31.919 30.300 0.051 0.000 1.208 367 R HN 0.374 nan 8.270 nan 0.000 0.477 368 A N 1.176 124.041 122.820 0.074 0.000 1.933 368 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 368 A C 1.739 179.349 177.584 0.044 0.000 1.175 368 A CA 1.949 54.026 52.037 0.068 0.000 0.628 368 A CB -0.554 18.482 19.000 0.059 0.000 0.814 368 A HN 0.877 nan 8.150 nan 0.000 0.444 369 E N -0.195 120.025 120.200 0.033 0.000 2.204 369 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 369 E C 0.757 177.365 176.600 0.013 0.000 0.989 369 E CA 1.221 57.633 56.400 0.020 0.000 0.824 369 E CB -0.498 29.212 29.700 0.017 0.000 0.756 369 E HN 0.524 nan 8.360 nan 0.000 0.477 370 D N 1.648 122.056 120.400 0.015 0.000 2.178 370 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 370 D C 2.187 178.485 176.300 -0.002 0.000 0.980 370 D CA 0.833 54.836 54.000 0.005 0.000 0.842 370 D CB -0.243 40.558 40.800 0.002 0.000 0.948 370 D HN 0.291 nan 8.370 nan 0.000 0.472 371 L N 0.557 121.781 121.223 0.001 0.000 2.187 371 L HA -0.136 4.203 4.340 -0.002 0.000 0.213 371 L C 2.582 179.423 176.870 -0.049 0.000 1.100 371 L CA 0.703 55.523 54.840 -0.033 0.000 0.765 371 L CB -0.404 41.641 42.059 -0.022 0.000 0.904 371 L HN -0.017 nan 8.230 nan 0.000 0.437 372 R N 0.793 121.281 120.500 -0.021 0.000 2.105 372 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 372 R C 0.992 177.282 176.300 -0.016 0.000 1.135 372 R CA 1.470 57.560 56.100 -0.017 0.000 0.967 372 R CB -0.050 30.247 30.300 -0.005 0.000 0.861 372 R HN 0.398 nan 8.270 nan 0.000 0.442 373 N N 0.408 119.101 118.700 -0.012 0.000 2.455 373 N HA 0.081 4.820 4.740 -0.002 0.000 0.258 373 N C -0.631 174.878 175.510 -0.002 0.000 1.158 373 N CA 0.313 53.361 53.050 -0.005 0.000 0.893 373 N CB 0.876 39.362 38.487 -0.002 0.000 1.173 373 N HN 0.301 nan 8.380 nan 0.000 0.503 374 M N 0.524 120.115 119.600 -0.014 0.000 2.720 374 M HA 0.233 4.712 4.480 -0.002 0.000 0.250 374 M C -1.930 174.362 176.300 -0.013 0.000 1.280 374 M CA -1.314 53.985 55.300 -0.002 0.000 0.579 374 M CB 1.885 34.474 32.600 -0.017 0.000 1.469 374 M HN -0.229 nan 8.290 nan 0.000 0.416 375 P HA -0.193 nan 4.420 nan 0.000 0.220 375 P C 1.089 178.425 177.300 0.059 0.000 1.148 375 P CA 1.514 64.631 63.100 0.027 0.000 0.803 375 P CB 0.125 31.860 31.700 0.059 0.000 0.782 376 Y N 0.597 120.892 120.300 -0.008 0.000 2.243 376 Y HA -0.073 4.476 4.550 -0.001 0.000 0.293 376 Y C 2.361 178.271 175.900 0.017 0.000 1.124 376 Y CA 0.678 58.786 58.100 0.014 0.000 1.159 376 Y CB -0.935 37.538 38.460 0.023 0.000 1.008 376 Y HN -0.253 nan 8.280 nan 0.000 0.527 377 L N 1.184 122.433 121.223 0.043 0.000 1.990 377 L HA -0.251 4.088 4.340 -0.002 0.000 0.213 377 L C 2.023 178.844 176.870 -0.083 0.000 1.072 377 L CA 2.030 56.865 54.840 -0.010 0.000 0.755 377 L CB -0.990 41.072 42.059 0.006 0.000 0.889 377 L HN 0.142 nan 8.230 nan 0.000 0.432 378 K N -0.720 119.580 120.400 -0.167 0.000 2.147 378 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 378 K C 1.980 178.493 176.600 -0.145 0.000 1.049 378 K CA 1.225 57.410 56.287 -0.171 0.000 0.936 378 K CB -0.317 32.042 32.500 -0.236 0.000 0.722 378 K HN 0.503 nan 8.250 nan 0.000 0.446 379 A N 0.733 123.429 122.820 -0.206 0.000 2.014 379 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 379 A C 2.296 179.690 177.584 -0.316 0.000 1.163 379 A CA 0.996 52.863 52.037 -0.283 0.000 0.652 379 A CB -0.692 18.217 19.000 -0.152 0.000 0.808 379 A HN 0.362 nan 8.150 nan 0.000 0.449 380 C N -1.036 118.092 119.300 -0.286 0.000 2.446 380 C HA -0.035 4.424 4.460 -0.002 0.000 0.277 380 C C 2.505 177.527 174.990 0.054 0.000 1.275 380 C CA 0.912 59.860 59.018 -0.115 0.000 1.727 380 C CB -1.298 26.442 27.740 -0.001 0.000 2.010 380 C HN 0.669 nan 8.230 nan 0.000 0.486 381 L N 0.702 121.949 121.223 0.039 0.000 2.017 381 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 381 L C 2.607 179.486 176.870 0.015 0.000 1.073 381 L CA 1.726 56.622 54.840 0.093 0.000 0.745 381 L CB -0.504 41.645 42.059 0.150 0.000 0.894 381 L HN 0.441 nan 8.230 nan 0.000 0.432 382 K N -0.496 119.783 120.400 -0.201 0.000 2.057 382 K HA -0.255 4.064 4.320 -0.002 0.000 0.207 382 K C 1.923 178.343 176.600 -0.301 0.000 1.049 382 K CA 1.540 57.544 56.287 -0.473 0.000 0.931 382 K CB -0.101 31.563 32.500 -1.393 0.000 0.714 382 K HN 0.135 nan 8.250 nan 0.000 0.440 383 E N 1.030 121.137 120.200 -0.155 0.000 2.110 383 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 383 E C 2.024 178.731 176.600 0.178 0.000 0.988 383 E CA 1.297 57.734 56.400 0.063 0.000 0.804 383 E CB -0.199 29.313 29.700 -0.313 0.000 0.745 383 E HN 0.098 nan 8.360 nan 0.000 0.458 384 S N -0.936 114.953 115.700 0.315 0.000 2.368 384 S HA -0.091 4.378 4.470 -0.002 0.000 0.224 384 S C 1.871 176.577 174.600 0.177 0.000 1.029 384 S CA 1.368 59.787 58.200 0.365 0.000 0.988 384 S CB -0.186 63.217 63.200 0.339 0.000 0.838 384 S HN 0.321 nan 8.310 nan 0.000 0.462 385 M N 0.419 120.104 119.600 0.142 0.000 2.374 385 M HA -0.011 4.468 4.480 -0.002 0.000 0.264 385 M C 2.413 178.773 176.300 0.099 0.000 1.067 385 M CA 0.911 56.259 55.300 0.081 0.000 1.103 385 M CB -0.325 32.309 32.600 0.056 0.000 1.402 385 M HN 0.301 nan 8.290 nan 0.000 0.444 386 R N 0.460 121.073 120.500 0.188 0.000 2.075 386 R HA -0.098 4.241 4.340 -0.002 0.000 0.226 386 R C 2.019 178.304 176.300 -0.024 0.000 1.114 386 R CA 1.107 57.269 56.100 0.103 0.000 0.972 386 R CB 0.007 30.309 30.300 0.003 0.000 0.869 386 R HN 0.234 nan 8.270 nan 0.000 0.437 387 L N 0.371 121.597 121.223 0.005 0.000 2.127 387 L HA 0.015 4.354 4.340 -0.002 0.000 0.203 387 L C 0.736 177.542 176.870 -0.108 0.000 1.080 387 L CA 1.726 56.560 54.840 -0.011 0.000 0.768 387 L CB 0.051 42.174 42.059 0.106 0.000 0.924 387 L HN 0.235 nan 8.230 nan 0.000 0.444 388 T N -1.557 112.894 114.554 -0.171 0.000 3.401 388 T HA 0.452 4.801 4.350 -0.002 0.000 0.341 388 T C -2.686 171.711 174.700 -0.506 0.000 1.674 388 T CA -1.790 60.004 62.100 -0.509 0.000 1.600 388 T CB 0.484 68.889 68.868 -0.771 0.000 0.974 388 T HN -0.021 nan 8.240 nan 0.000 0.672 389 P HA 0.294 nan 4.420 nan 0.000 0.274 389 P C 0.616 177.776 177.300 -0.233 0.000 1.237 389 P CA -0.273 62.685 63.100 -0.238 0.000 0.793 389 P CB 1.279 32.861 31.700 -0.197 0.000 0.977 390 S N 0.091 115.720 115.700 -0.119 0.000 2.388 390 S HA 0.041 4.510 4.470 -0.002 0.000 0.223 390 S C 0.856 175.391 174.600 -0.109 0.000 1.034 390 S CA 0.506 58.696 58.200 -0.017 0.000 0.963 390 S CB 0.005 63.221 63.200 0.026 0.000 0.827 390 S HN 0.317 nan 8.310 nan 0.000 0.481 391 V N 4.228 124.032 119.914 -0.182 0.000 2.347 391 V HA 0.241 4.360 4.120 -0.002 0.000 0.280 391 V C -1.514 174.409 176.094 -0.284 0.000 1.021 391 V CA -1.512 60.649 62.300 -0.232 0.000 0.847 391 V CB 1.467 33.173 31.823 -0.195 0.000 0.990 391 V HN 0.216 nan 8.190 nan 0.000 0.444 392 P HA 0.025 nan 4.420 nan 0.000 0.218 392 P C -0.120 177.121 177.300 -0.099 0.000 1.152 392 P CA 1.142 64.049 63.100 -0.323 0.000 0.826 392 P CB 0.270 31.663 31.700 -0.511 0.000 0.790 393 F N -3.994 115.919 119.950 -0.063 0.000 2.741 393 F HA 0.755 5.280 4.527 -0.002 0.000 0.313 393 F C -0.562 175.241 175.800 0.005 0.000 1.153 393 F CA -1.156 56.840 58.000 -0.006 0.000 0.931 393 F CB 0.590 39.614 39.000 0.040 0.000 1.335 393 F HN -0.320 nan 8.300 nan 0.000 0.460 394 T N -1.100 113.650 114.554 0.326 0.000 2.676 394 T HA 0.803 5.152 4.350 -0.002 0.000 0.269 394 T C -1.340 173.511 174.700 0.251 0.000 0.952 394 T CA -0.340 61.909 62.100 0.249 0.000 1.040 394 T CB 1.887 70.823 68.868 0.114 0.000 1.352 394 T HN 0.911 nan 8.240 nan 0.000 0.554 395 T N 1.488 116.128 114.554 0.143 0.000 2.923 395 T HA 0.701 5.050 4.350 -0.002 0.000 0.311 395 T C -1.591 173.133 174.700 0.039 0.000 1.183 395 T CA -0.740 61.413 62.100 0.089 0.000 1.020 395 T CB 1.275 70.217 68.868 0.123 0.000 1.165 395 T HN 0.382 nan 8.240 nan 0.000 0.482 396 R N 1.394 121.900 120.500 0.010 0.000 2.604 396 R HA 0.555 4.894 4.340 -0.002 0.000 0.281 396 R C -1.126 175.165 176.300 -0.015 0.000 1.020 396 R CA -0.722 55.375 56.100 -0.006 0.000 0.899 396 R CB 1.983 32.279 30.300 -0.006 0.000 1.205 396 R HN 0.603 nan 8.270 nan 0.000 0.450 397 T N 3.388 117.933 114.554 -0.015 0.000 2.749 397 T HA 0.422 4.771 4.350 -0.002 0.000 0.287 397 T C 0.537 175.226 174.700 -0.019 0.000 0.970 397 T CA -0.554 61.537 62.100 -0.015 0.000 0.980 397 T CB 0.781 69.648 68.868 -0.002 0.000 0.924 397 T HN 0.218 nan 8.240 nan 0.000 0.456 398 L N 4.138 125.347 121.223 -0.023 0.000 2.410 398 L HA 0.196 4.535 4.340 -0.002 0.000 0.273 398 L C 1.340 178.203 176.870 -0.012 0.000 1.144 398 L CA -0.364 54.464 54.840 -0.019 0.000 0.863 398 L CB 0.488 42.533 42.059 -0.022 0.000 1.140 398 L HN 0.739 nan 8.230 nan 0.000 0.463 399 D N 1.883 122.278 120.400 -0.008 0.000 2.340 399 D HA 0.056 4.695 4.640 -0.002 0.000 0.217 399 D C -0.204 176.096 176.300 0.000 0.000 1.081 399 D CA -0.137 53.863 54.000 0.001 0.000 0.842 399 D CB 0.291 41.097 40.800 0.010 0.000 0.934 399 D HN 0.502 nan 8.370 nan 0.000 0.511 400 K N -1.916 118.481 120.400 -0.006 0.000 2.598 400 K HA 0.515 4.834 4.320 -0.002 0.000 0.271 400 K C -3.322 173.273 176.600 -0.008 0.000 0.947 400 K CA -1.528 54.756 56.287 -0.005 0.000 0.854 400 K CB 0.209 32.706 32.500 -0.006 0.000 1.401 400 K HN -0.357 nan 8.250 nan 0.000 0.415 401 P HA 0.055 nan 4.420 nan 0.000 0.264 401 P C -0.809 176.488 177.300 -0.006 0.000 1.179 401 P CA 0.096 63.193 63.100 -0.006 0.000 0.763 401 P CB 0.678 32.375 31.700 -0.005 0.000 0.806 402 T N 0.924 115.476 114.554 -0.003 0.000 2.957 402 T HA 0.446 4.795 4.350 -0.002 0.000 0.336 402 T C -1.359 173.346 174.700 0.008 0.000 1.462 402 T CA -0.702 61.396 62.100 -0.003 0.000 1.073 402 T CB 0.731 69.595 68.868 -0.007 0.000 1.319 402 T HN 0.156 nan 8.240 nan 0.000 0.485 403 V N 3.106 123.025 119.914 0.008 0.000 2.370 403 V HA 0.873 4.992 4.120 -0.002 0.000 0.279 403 V C -1.187 174.925 176.094 0.030 0.000 1.029 403 V CA -0.717 61.596 62.300 0.021 0.000 0.870 403 V CB 0.859 32.686 31.823 0.006 0.000 0.984 403 V HN 0.650 nan 8.190 nan 0.000 0.451 404 L N 5.912 127.172 121.223 0.062 0.000 2.381 404 L HA 0.966 5.305 4.340 -0.002 0.000 0.274 404 L C 0.827 177.780 176.870 0.139 0.000 0.988 404 L CA 1.251 56.135 54.840 0.072 0.000 0.824 404 L CB 0.889 42.980 42.059 0.053 0.000 1.263 404 L HN 1.235 nan 8.230 nan 0.000 0.410 405 G N 3.870 112.737 108.800 0.112 0.000 2.561 405 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.289 405 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.289 405 G C 0.419 175.356 174.900 0.062 0.000 1.169 405 G CA 0.417 45.600 45.100 0.138 0.000 0.980 405 G HN 0.535 nan 8.290 nan 0.000 0.550 406 E N 0.481 120.672 120.200 -0.016 0.000 2.496 406 E HA 0.458 4.807 4.350 -0.002 0.000 0.202 406 E C -0.817 175.575 176.600 -0.346 0.000 1.021 406 E CA -0.101 56.184 56.400 -0.193 0.000 1.015 406 E CB 0.194 29.732 29.700 -0.270 0.000 1.102 406 E HN 0.398 nan 8.360 nan 0.000 0.452 407 Y N -0.108 120.189 120.300 -0.005 0.000 2.341 407 Y HA 0.615 5.164 4.550 -0.001 0.000 0.338 407 Y C 0.198 176.088 175.900 -0.017 0.000 0.965 407 Y CA -1.412 56.681 58.100 -0.012 0.000 1.108 407 Y CB 1.672 40.125 38.460 -0.012 0.000 1.180 407 Y HN -0.053 nan 8.280 nan 0.000 0.458 408 A N 5.281 128.168 122.820 0.111 0.000 2.320 408 A HA 0.708 5.027 4.320 -0.002 0.000 0.287 408 A C -0.888 176.731 177.584 0.058 0.000 1.181 408 A CA -0.506 51.566 52.037 0.058 0.000 0.831 408 A CB 0.009 19.023 19.000 0.023 0.000 1.102 408 A HN 0.807 nan 8.150 nan 0.000 0.513 409 L N 4.986 126.228 121.223 0.033 0.000 2.333 409 L HA 0.470 4.809 4.340 -0.002 0.000 0.280 409 L C -2.113 174.755 176.870 -0.003 0.000 1.004 409 L CA -2.095 52.750 54.840 0.008 0.000 0.820 409 L CB 2.182 44.237 42.059 -0.006 0.000 1.247 409 L HN 0.522 nan 8.230 nan 0.000 0.416 410 P HA 0.089 nan 4.420 nan 0.000 0.276 410 P C -0.909 176.382 177.300 -0.015 0.000 1.261 410 P CA -0.701 62.392 63.100 -0.011 0.000 0.800 410 P CB 0.915 32.607 31.700 -0.014 0.000 1.066 411 K N -0.107 120.286 120.400 -0.011 0.000 2.485 411 K HA 0.230 4.549 4.320 -0.002 0.000 0.277 411 K C 1.054 177.646 176.600 -0.013 0.000 0.990 411 K CA 1.029 57.310 56.287 -0.010 0.000 0.994 411 K CB -0.740 31.758 32.500 -0.004 0.000 0.906 411 K HN 0.802 nan 8.250 nan 0.000 0.488 412 G N 2.258 111.050 108.800 -0.014 0.000 2.175 412 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.244 412 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.244 412 G C 0.020 174.901 174.900 -0.031 0.000 0.982 412 G CA 0.284 45.374 45.100 -0.015 0.000 0.641 412 G HN 0.657 nan 8.290 nan 0.000 0.527 413 T N 1.359 115.888 114.554 -0.042 0.000 2.834 413 T HA 0.432 4.781 4.350 -0.002 0.000 0.298 413 T C 0.634 175.289 174.700 -0.076 0.000 0.966 413 T CA -0.004 62.055 62.100 -0.068 0.000 1.141 413 T CB 2.083 70.910 68.868 -0.068 0.000 0.905 413 T HN 0.414 nan 8.240 nan 0.000 0.535 414 V N 6.147 125.996 119.914 -0.109 0.000 2.408 414 V HA 0.292 4.411 4.120 -0.002 0.000 0.267 414 V C 0.236 176.231 176.094 -0.164 0.000 1.047 414 V CA -0.467 61.770 62.300 -0.105 0.000 0.937 414 V CB 0.361 32.127 31.823 -0.096 0.000 0.999 414 V HN 0.685 nan 8.190 nan 0.000 0.472 415 L N 4.939 126.085 121.223 -0.128 0.000 2.317 415 L HA 0.594 4.933 4.340 -0.002 0.000 0.281 415 L C 0.397 177.154 176.870 -0.188 0.000 1.024 415 L CA -0.367 54.371 54.840 -0.171 0.000 0.810 415 L CB 2.107 44.105 42.059 -0.102 0.000 1.240 415 L HN 0.714 nan 8.230 nan 0.000 0.427 416 T N 2.208 116.550 114.554 -0.353 0.000 2.758 416 T HA 0.530 4.879 4.350 -0.002 0.000 0.285 416 T C -0.351 174.245 174.700 -0.173 0.000 0.981 416 T CA -0.688 61.212 62.100 -0.333 0.000 0.965 416 T CB 0.493 68.949 68.868 -0.688 0.000 0.927 416 T HN 0.387 nan 8.240 nan 0.000 0.448 417 L N 4.686 125.907 121.223 -0.004 0.000 2.302 417 L HA 0.360 4.699 4.340 -0.002 0.000 0.285 417 L C 0.826 177.782 176.870 0.143 0.000 1.090 417 L CA -0.832 54.046 54.840 0.064 0.000 0.866 417 L CB 0.002 42.111 42.059 0.083 0.000 1.244 417 L HN 0.664 nan 8.230 nan 0.000 0.435 418 N N 1.921 120.707 118.700 0.144 0.000 2.466 418 N HA -0.034 4.705 4.740 -0.002 0.000 0.263 418 N C 0.949 176.533 175.510 0.123 0.000 1.178 418 N CA 0.261 53.431 53.050 0.199 0.000 0.983 418 N CB 1.065 39.696 38.487 0.239 0.000 1.331 418 N HN 0.514 nan 8.380 nan 0.000 0.500 419 T N 1.858 116.488 114.554 0.126 0.000 3.054 419 T HA -0.056 4.293 4.350 -0.002 0.000 0.259 419 T C 1.446 176.175 174.700 0.048 0.000 1.092 419 T CA 0.995 63.138 62.100 0.071 0.000 1.121 419 T CB 0.170 69.060 68.868 0.036 0.000 0.912 419 T HN 0.654 nan 8.240 nan 0.000 0.489 420 Q N 0.111 119.944 119.800 0.055 0.000 2.049 420 Q HA -0.018 4.321 4.340 -0.002 0.000 0.198 420 Q C 2.228 178.263 176.000 0.057 0.000 0.971 420 Q CA 1.363 57.185 55.803 0.032 0.000 0.833 420 Q CB -0.448 28.310 28.738 0.033 0.000 0.896 420 Q HN 0.371 nan 8.270 nan 0.000 0.434 421 V N 1.195 121.154 119.914 0.075 0.000 2.688 421 V HA -0.228 3.891 4.120 -0.002 0.000 0.256 421 V C 2.083 178.221 176.094 0.072 0.000 1.084 421 V CA 1.339 63.676 62.300 0.063 0.000 1.103 421 V CB -0.382 31.450 31.823 0.015 0.000 0.688 421 V HN 0.419 nan 8.190 nan 0.000 0.480 422 L N 0.109 121.388 121.223 0.093 0.000 2.187 422 L HA -0.090 4.249 4.340 -0.002 0.000 0.213 422 L C 2.538 179.572 176.870 0.274 0.000 1.100 422 L CA 1.429 56.375 54.840 0.177 0.000 0.765 422 L CB -1.098 41.080 42.059 0.199 0.000 0.904 422 L HN 0.471 nan 8.230 nan 0.000 0.437 423 G N -0.469 108.416 108.800 0.141 0.000 2.471 423 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.219 423 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.219 423 G C 1.523 176.433 174.900 0.017 0.000 1.125 423 G CA 0.928 46.016 45.100 -0.020 0.000 0.775 423 G HN 0.524 nan 8.290 nan 0.000 0.548 424 S N -0.130 115.652 115.700 0.137 0.000 2.554 424 S HA 0.273 4.742 4.470 -0.002 0.000 0.226 424 S C 0.939 175.660 174.600 0.201 0.000 0.980 424 S CA 0.315 58.606 58.200 0.152 0.000 0.939 424 S CB 0.102 63.365 63.200 0.106 0.000 0.832 424 S HN 0.395 nan 8.310 nan 0.000 0.486 425 S N 1.603 117.461 115.700 0.263 0.000 2.488 425 S HA 0.248 4.717 4.470 -0.002 0.000 0.278 425 S C 0.837 175.515 174.600 0.130 0.000 1.259 425 S CA -0.544 57.757 58.200 0.169 0.000 1.061 425 S CB 0.610 63.886 63.200 0.126 0.000 0.910 425 S HN 0.299 nan 8.310 nan 0.000 0.491 426 E N 2.363 122.611 120.200 0.080 0.000 2.347 426 E HA -0.119 4.230 4.350 -0.002 0.000 0.196 426 E C 0.954 177.539 176.600 -0.025 0.000 1.008 426 E CA 0.503 56.929 56.400 0.044 0.000 0.852 426 E CB -0.190 29.538 29.700 0.047 0.000 0.783 426 E HN 0.814 nan 8.360 nan 0.000 0.505 427 D N 0.970 121.348 120.400 -0.038 0.000 2.221 427 D HA -0.123 4.516 4.640 -0.002 0.000 0.204 427 D C 0.889 177.083 176.300 -0.177 0.000 0.982 427 D CA 0.957 54.911 54.000 -0.076 0.000 0.857 427 D CB 0.102 40.874 40.800 -0.047 0.000 0.934 427 D HN 0.173 nan 8.370 nan 0.000 0.475 428 N N -2.116 116.397 118.700 -0.311 0.000 2.297 428 N HA 0.123 4.862 4.740 -0.002 0.000 0.208 428 N C -0.706 174.240 175.510 -0.940 0.000 1.176 428 N CA -0.083 52.554 53.050 -0.688 0.000 0.882 428 N CB 0.768 38.663 38.487 -0.986 0.000 1.134 428 N HN -0.065 nan 8.380 nan 0.000 0.489 429 F N 2.060 121.955 119.950 -0.092 0.000 2.676 429 F HA 0.260 4.786 4.527 -0.002 0.000 0.371 429 F C -0.480 175.266 175.800 -0.091 0.000 1.141 429 F CA -1.580 56.343 58.000 -0.128 0.000 1.133 429 F CB 0.638 39.567 39.000 -0.119 0.000 1.376 429 F HN -0.073 nan 8.300 nan 0.000 0.491 430 E N 1.847 122.062 120.200 0.024 0.000 2.299 430 E HA 0.164 4.513 4.350 -0.002 0.000 0.272 430 E C -0.842 175.751 176.600 -0.011 0.000 1.043 430 E CA -0.373 56.032 56.400 0.007 0.000 0.895 430 E CB 0.475 30.162 29.700 -0.021 0.000 1.011 430 E HN 0.520 nan 8.360 nan 0.000 0.432 431 D N 2.863 123.258 120.400 -0.009 0.000 3.026 431 D HA -0.151 4.488 4.640 -0.002 0.000 0.248 431 D C 0.636 176.812 176.300 -0.207 0.000 1.100 431 D CA 1.161 55.070 54.000 -0.152 0.000 0.855 431 D CB -1.431 39.246 40.800 -0.204 0.000 1.011 431 D HN 0.650 nan 8.370 nan 0.000 0.423 432 S N -0.123 115.558 115.700 -0.033 0.000 2.481 432 S HA -0.176 4.293 4.470 -0.002 0.000 0.231 432 S C 1.517 176.101 174.600 -0.027 0.000 0.996 432 S CA 0.964 59.166 58.200 0.002 0.000 0.942 432 S CB -0.289 62.978 63.200 0.112 0.000 0.768 432 S HN 0.677 nan 8.310 nan 0.000 0.520 433 H N -0.084 119.002 119.070 0.027 0.000 2.539 433 H HA 0.394 4.949 4.556 -0.002 0.000 0.269 433 H C -0.344 175.012 175.328 0.048 0.000 0.980 433 H CA -0.277 55.790 56.048 0.031 0.000 1.152 433 H CB -0.092 29.689 29.762 0.032 0.000 1.407 433 H HN 0.146 nan 8.280 nan 0.000 0.564 434 K N 1.344 121.552 120.400 -0.320 0.000 2.206 434 K HA 0.173 4.492 4.320 -0.002 0.000 0.264 434 K C -1.074 175.523 176.600 -0.005 0.000 0.967 434 K CA -1.094 55.103 56.287 -0.151 0.000 0.844 434 K CB 1.662 34.015 32.500 -0.244 0.000 1.099 434 K HN 0.096 nan 8.250 nan 0.000 0.441 435 F N 4.759 124.676 119.950 -0.055 0.000 2.462 435 F HA 0.121 4.647 4.527 -0.002 0.000 0.360 435 F C 0.036 175.832 175.800 -0.008 0.000 1.134 435 F CA -0.032 57.954 58.000 -0.023 0.000 1.148 435 F CB 0.364 39.359 39.000 -0.008 0.000 1.147 435 F HN 0.144 nan 8.300 nan 0.000 0.550 436 R N 6.975 127.265 120.500 -0.350 0.000 2.680 436 R HA 0.197 4.536 4.340 -0.002 0.000 0.278 436 R C -2.505 173.604 176.300 -0.319 0.000 1.582 436 R CA -1.607 54.344 56.100 -0.249 0.000 1.177 436 R CB 1.004 31.227 30.300 -0.129 0.000 1.232 436 R HN 0.356 nan 8.270 nan 0.000 0.528 437 P HA -0.109 nan 4.420 nan 0.000 0.222 437 P C 0.544 177.853 177.300 0.014 0.000 1.147 437 P CA 1.012 63.970 63.100 -0.238 0.000 0.790 437 P CB 0.520 31.880 31.700 -0.567 0.000 0.780 438 E N 0.310 120.550 120.200 0.066 0.000 2.130 438 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 438 E C 2.019 178.619 176.600 0.001 0.000 0.998 438 E CA 1.068 57.532 56.400 0.107 0.000 0.806 438 E CB -0.935 28.814 29.700 0.083 0.000 0.738 438 E HN 0.387 nan 8.360 nan 0.000 0.459 439 R N 0.290 120.708 120.500 -0.136 0.000 2.226 439 R HA -0.189 4.150 4.340 -0.002 0.000 0.246 439 R C 1.241 177.341 176.300 -0.334 0.000 1.161 439 R CA 1.683 57.614 56.100 -0.281 0.000 0.997 439 R CB -0.785 29.267 30.300 -0.414 0.000 0.870 439 R HN 0.330 nan 8.270 nan 0.000 0.465 440 W N 0.616 121.890 121.300 -0.044 0.000 2.863 440 W HA 0.260 4.919 4.660 -0.002 0.000 0.258 440 W C 1.781 178.287 176.519 -0.021 0.000 1.298 440 W CA -0.209 57.109 57.345 -0.044 0.000 1.451 440 W CB 0.218 29.623 29.460 -0.091 0.000 1.107 440 W HN -0.046 nan 8.180 nan 0.000 0.641 441 L N 0.051 121.374 121.223 0.167 0.000 2.515 441 L HA 0.108 4.447 4.340 -0.002 0.000 0.223 441 L C 0.782 177.695 176.870 0.072 0.000 1.079 441 L CA 0.081 54.997 54.840 0.127 0.000 0.857 441 L CB -0.423 41.724 42.059 0.147 0.000 1.050 441 L HN -0.115 nan 8.230 nan 0.000 0.476 442 Q N 0.490 120.313 119.800 0.038 0.000 2.293 442 Q HA 0.088 4.427 4.340 -0.002 0.000 0.263 442 Q C 0.130 176.133 176.000 0.006 0.000 1.002 442 Q CA 0.233 56.043 55.803 0.012 0.000 0.910 442 Q CB 0.765 29.496 28.738 -0.012 0.000 1.185 442 Q HN -0.000 nan 8.270 nan 0.000 0.401 443 K N 1.717 122.123 120.400 0.011 0.000 2.458 443 K HA -0.019 4.300 4.320 -0.002 0.000 0.194 443 K C 0.133 176.732 176.600 -0.002 0.000 1.024 443 K CA 0.183 56.476 56.287 0.010 0.000 1.108 443 K CB 0.527 33.038 32.500 0.017 0.000 0.846 443 K HN 0.727 nan 8.250 nan 0.000 0.518 444 E N 0.910 121.104 120.200 -0.010 0.000 2.403 444 E HA 0.064 4.413 4.350 -0.002 0.000 0.188 444 E C -0.373 176.210 176.600 -0.028 0.000 1.056 444 E CA 0.142 56.533 56.400 -0.016 0.000 0.892 444 E CB 0.210 29.901 29.700 -0.015 0.000 1.049 444 E HN -0.034 nan 8.360 nan 0.000 0.465 445 K N 1.577 121.955 120.400 -0.036 0.000 2.582 445 K HA 0.130 4.449 4.320 -0.002 0.000 0.259 445 K C -1.306 175.257 176.600 -0.063 0.000 0.973 445 K CA -0.508 55.745 56.287 -0.057 0.000 0.880 445 K CB 1.801 34.252 32.500 -0.082 0.000 1.310 445 K HN 0.011 nan 8.250 nan 0.000 0.443 446 K N 3.824 124.193 120.400 -0.053 0.000 2.339 446 K HA 0.286 4.605 4.320 -0.002 0.000 0.286 446 K C -0.148 176.397 176.600 -0.092 0.000 1.050 446 K CA -0.191 56.071 56.287 -0.042 0.000 0.956 446 K CB 0.577 33.069 32.500 -0.014 0.000 0.990 446 K HN 0.348 nan 8.250 nan 0.000 0.475 447 I N 3.326 123.841 120.570 -0.093 0.000 2.352 447 I HA -0.010 4.159 4.170 -0.002 0.000 0.290 447 I C 0.526 176.632 176.117 -0.018 0.000 1.036 447 I CA -0.460 60.748 61.300 -0.152 0.000 1.336 447 I CB 0.751 38.615 38.000 -0.227 0.000 1.407 447 I HN 0.793 nan 8.210 nan 0.000 0.497 448 N N 8.681 127.359 118.700 -0.035 0.000 2.438 448 N HA 0.053 4.792 4.740 -0.002 0.000 0.267 448 N C -1.806 173.775 175.510 0.118 0.000 1.222 448 N CA -1.159 51.931 53.050 0.067 0.000 0.930 448 N CB 1.168 39.701 38.487 0.077 0.000 1.083 448 N HN 0.295 nan 8.380 nan 0.000 0.476 449 P HA -0.128 nan 4.420 nan 0.000 0.218 449 P C 0.139 177.340 177.300 -0.165 0.000 1.146 449 P CA 1.279 64.331 63.100 -0.081 0.000 0.813 449 P CB 0.010 31.526 31.700 -0.307 0.000 0.778 450 F N -1.505 118.495 119.950 0.083 0.000 2.769 450 F HA 0.204 4.730 4.527 -0.002 0.000 0.304 450 F C 2.005 177.875 175.800 0.115 0.000 1.158 450 F CA 0.226 58.268 58.000 0.071 0.000 1.398 450 F CB -0.775 38.250 39.000 0.041 0.000 1.094 450 F HN -0.069 nan 8.300 nan 0.000 0.553 451 A N -1.492 121.498 122.820 0.283 0.000 2.169 451 A HA 0.034 4.353 4.320 -0.002 0.000 0.210 451 A C 0.167 178.037 177.584 0.477 0.000 1.168 451 A CA 0.319 52.549 52.037 0.322 0.000 0.813 451 A CB -0.378 18.736 19.000 0.189 0.000 0.861 451 A HN 0.346 nan 8.150 nan 0.000 0.481 452 H N -0.328 118.929 119.070 0.312 0.000 2.786 452 H HA 0.622 5.178 4.556 -0.001 0.000 0.284 452 H C -0.972 174.440 175.328 0.140 0.000 1.104 452 H CA -0.669 55.553 56.048 0.289 0.000 1.339 452 H CB 0.289 30.317 29.762 0.444 0.000 1.427 452 H HN 0.080 nan 8.280 nan 0.000 0.497 453 L N 7.496 128.640 121.223 -0.131 0.000 2.960 453 L HA 0.277 4.616 4.340 -0.002 0.000 0.274 453 L C -1.650 175.114 176.870 -0.178 0.000 1.327 453 L CA -1.179 53.594 54.840 -0.112 0.000 0.860 453 L CB 1.235 43.303 42.059 0.015 0.000 1.239 453 L HN 0.502 nan 8.230 nan 0.000 0.551 454 P HA -0.120 nan 4.420 nan 0.000 0.222 454 P C 0.871 177.885 177.300 -0.476 0.000 1.147 454 P CA 1.248 64.088 63.100 -0.432 0.000 0.790 454 P CB 0.115 31.466 31.700 -0.580 0.000 0.780 455 F N -0.241 119.639 119.950 -0.118 0.000 2.639 455 F HA 0.425 4.951 4.527 -0.002 0.000 0.300 455 F C 1.768 177.550 175.800 -0.030 0.000 1.109 455 F CA 0.508 58.470 58.000 -0.062 0.000 1.335 455 F CB -0.298 38.667 39.000 -0.060 0.000 1.014 455 F HN 0.042 nan 8.300 nan 0.000 0.537 456 G N 1.298 110.148 108.800 0.083 0.000 2.642 456 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.231 456 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.231 456 G C -0.973 173.980 174.900 0.089 0.000 1.338 456 G CA -0.348 44.803 45.100 0.086 0.000 0.883 456 G HN 0.223 nan 8.290 nan 0.000 0.570 457 I N -1.667 118.965 120.570 0.104 0.000 2.913 457 I HA 0.850 5.019 4.170 -0.002 0.000 0.302 457 I C 0.874 177.090 176.117 0.165 0.000 1.246 457 I CA 0.152 61.512 61.300 0.100 0.000 1.010 457 I CB 1.226 39.316 38.000 0.149 0.000 1.259 457 I HN 2.692 nan 8.210 nan 0.000 0.434 458 G N 3.474 112.383 108.800 0.182 0.000 2.642 458 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.231 458 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.231 458 G C 0.384 175.463 174.900 0.299 0.000 1.338 458 G CA 0.206 45.546 45.100 0.400 0.000 0.883 458 G HN 1.151 nan 8.290 nan 0.000 0.570 459 K N -0.093 120.494 120.400 0.311 0.000 2.288 459 K HA 0.057 4.376 4.320 -0.002 0.000 0.201 459 K C 1.917 178.769 176.600 0.420 0.000 1.048 459 K CA 1.358 57.846 56.287 0.335 0.000 0.956 459 K CB 0.204 32.918 32.500 0.355 0.000 0.746 459 K HN 0.397 nan 8.250 nan 0.000 0.461 460 R N 2.155 122.832 120.500 0.295 0.000 2.702 460 R HA 0.212 4.551 4.340 -0.002 0.000 0.314 460 R C 0.434 176.853 176.300 0.199 0.000 1.152 460 R CA -0.398 55.858 56.100 0.259 0.000 1.097 460 R CB -0.201 30.047 30.300 -0.088 0.000 1.343 460 R HN 0.411 nan 8.270 nan 0.000 0.575 461 M N -1.460 118.261 119.600 0.202 0.000 2.114 461 M HA 0.199 4.678 4.480 -0.002 0.000 0.293 461 M C 0.170 176.570 176.300 0.166 0.000 1.201 461 M CA -0.562 54.835 55.300 0.162 0.000 1.107 461 M CB 0.724 33.404 32.600 0.134 0.000 1.405 461 M HN 0.074 nan 8.290 nan 0.000 0.486 462 C N 2.143 121.546 119.300 0.172 0.000 2.437 462 C HA 0.020 4.479 4.460 -0.002 0.000 0.399 462 C C 1.643 176.689 174.990 0.095 0.000 1.478 462 C CA 0.043 59.165 59.018 0.173 0.000 1.538 462 C CB -1.334 26.601 27.740 0.326 0.000 2.506 462 C HN 0.964 nan 8.230 nan 0.000 0.603 463 I N 4.312 124.932 120.570 0.084 0.000 3.226 463 I HA 0.181 4.350 4.170 -0.002 0.000 0.277 463 I C 1.947 178.053 176.117 -0.019 0.000 1.243 463 I CA 1.219 62.543 61.300 0.040 0.000 1.459 463 I CB -0.057 37.980 38.000 0.061 0.000 1.093 463 I HN 0.904 nan 8.210 nan 0.000 0.453 464 G N 0.187 108.979 108.800 -0.014 0.000 3.141 464 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.218 464 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.218 464 G C 1.469 176.292 174.900 -0.128 0.000 1.170 464 G CA -0.235 44.834 45.100 -0.052 0.000 0.769 464 G HN 0.253 nan 8.290 nan 0.000 0.546 465 R N 0.549 120.888 120.500 -0.268 0.000 2.115 465 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 465 R C 2.516 178.534 176.300 -0.471 0.000 1.133 465 R CA 1.488 57.163 56.100 -0.707 0.000 0.935 465 R CB -0.084 29.687 30.300 -0.882 0.000 0.853 465 R HN 0.117 nan 8.270 nan 0.000 0.433 466 R N 0.393 120.720 120.500 -0.290 0.000 2.096 466 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 466 R C 2.254 178.469 176.300 -0.143 0.000 1.127 466 R CA 0.906 56.891 56.100 -0.191 0.000 0.968 466 R CB -0.979 29.240 30.300 -0.135 0.000 0.861 466 R HN 0.306 nan 8.270 nan 0.000 0.440 467 L N 0.812 121.953 121.223 -0.136 0.000 2.072 467 L HA 0.066 4.405 4.340 -0.002 0.000 0.205 467 L C 2.195 179.016 176.870 -0.082 0.000 1.079 467 L CA 1.785 56.561 54.840 -0.108 0.000 0.752 467 L CB -0.831 41.152 42.059 -0.127 0.000 0.906 467 L HN 0.120 nan 8.230 nan 0.000 0.436 468 A N -0.549 122.228 122.820 -0.072 0.000 1.865 468 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 468 A C 2.177 179.743 177.584 -0.030 0.000 1.191 468 A CA 1.928 53.965 52.037 -0.000 0.000 0.623 468 A CB -0.726 18.349 19.000 0.126 0.000 0.826 468 A HN 0.589 nan 8.150 nan 0.000 0.444 469 E N -0.842 119.278 120.200 -0.133 0.000 2.058 469 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 469 E C 1.977 178.343 176.600 -0.390 0.000 0.997 469 E CA 1.314 57.505 56.400 -0.350 0.000 0.801 469 E CB -0.308 29.189 29.700 -0.338 0.000 0.746 469 E HN 0.485 nan 8.360 nan 0.000 0.450 470 L N 1.502 122.652 121.223 -0.123 0.000 2.012 470 L HA -0.272 4.068 4.340 -0.002 0.000 0.210 470 L C 2.129 179.046 176.870 0.078 0.000 1.073 470 L CA 1.883 56.738 54.840 0.025 0.000 0.748 470 L CB -0.455 41.622 42.059 0.029 0.000 0.891 470 L HN 0.101 nan 8.230 nan 0.000 0.431 471 Q N -0.890 118.954 119.800 0.074 0.000 2.084 471 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 471 Q C 2.298 178.463 176.000 0.275 0.000 0.978 471 Q CA 1.946 57.871 55.803 0.205 0.000 0.844 471 Q CB -0.270 28.573 28.738 0.174 0.000 0.898 471 Q HN 0.543 nan 8.270 nan 0.000 0.426 472 L N -0.649 120.671 121.223 0.161 0.000 2.027 472 L HA -0.198 4.141 4.340 -0.002 0.000 0.206 472 L C 2.208 179.172 176.870 0.156 0.000 1.074 472 L CA 1.397 56.320 54.840 0.138 0.000 0.745 472 L CB -0.626 41.475 42.059 0.071 0.000 0.898 472 L HN 0.350 nan 8.230 nan 0.000 0.433 473 H N -0.176 118.974 119.070 0.134 0.000 2.289 473 H HA -0.210 4.345 4.556 -0.001 0.000 0.296 473 H C 2.363 177.778 175.328 0.144 0.000 1.091 473 H CA 1.394 57.510 56.048 0.114 0.000 1.274 473 H CB -0.049 29.765 29.762 0.086 0.000 1.364 473 H HN 0.229 nan 8.280 nan 0.000 0.490 474 L N -0.001 121.406 121.223 0.306 0.000 2.109 474 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 474 L C 2.871 179.965 176.870 0.374 0.000 1.086 474 L CA 0.566 55.606 54.840 0.334 0.000 0.760 474 L CB -0.374 41.887 42.059 0.337 0.000 0.910 474 L HN 0.330 nan 8.230 nan 0.000 0.437 475 A N 0.158 123.109 122.820 0.219 0.000 1.902 475 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 475 A C 2.284 179.949 177.584 0.136 0.000 1.181 475 A CA 1.274 53.339 52.037 0.047 0.000 0.623 475 A CB -0.619 18.209 19.000 -0.286 0.000 0.818 475 A HN 0.324 nan 8.150 nan 0.000 0.443 476 L N -0.700 120.618 121.223 0.159 0.000 2.012 476 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 476 L C 2.797 179.777 176.870 0.184 0.000 1.073 476 L CA 1.584 56.527 54.840 0.171 0.000 0.748 476 L CB -0.655 41.509 42.059 0.174 0.000 0.891 476 L HN 0.533 nan 8.230 nan 0.000 0.431 477 C N -1.038 118.376 119.300 0.189 0.000 2.413 477 C HA -0.232 4.227 4.460 -0.002 0.000 0.277 477 C C 2.456 177.505 174.990 0.098 0.000 1.228 477 C CA 0.601 59.686 59.018 0.112 0.000 1.731 477 C CB -1.259 26.518 27.740 0.061 0.000 2.042 477 C HN 0.647 nan 8.230 nan 0.000 0.468 478 W N 0.853 122.183 121.300 0.051 0.000 2.338 478 W HA -0.058 4.601 4.660 -0.001 0.000 0.304 478 W C 2.332 178.880 176.519 0.050 0.000 1.212 478 W CA 1.035 58.402 57.345 0.038 0.000 1.264 478 W CB -0.571 28.911 29.460 0.036 0.000 1.142 478 W HN 0.293 nan 8.180 nan 0.000 0.512 479 I N -0.918 119.842 120.570 0.317 0.000 2.233 479 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 479 I C 2.355 178.648 176.117 0.293 0.000 1.093 479 I CA 0.901 62.388 61.300 0.312 0.000 1.380 479 I CB -0.590 37.573 38.000 0.272 0.000 1.067 479 I HN -0.099 nan 8.210 nan 0.000 0.413 480 I N 0.635 121.330 120.570 0.209 0.000 2.315 480 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 480 I C 2.539 178.714 176.117 0.098 0.000 1.117 480 I CA 1.508 62.906 61.300 0.163 0.000 1.404 480 I CB -0.521 37.559 38.000 0.133 0.000 1.071 480 I HN 0.400 nan 8.210 nan 0.000 0.419 481 Q N 0.735 120.565 119.800 0.049 0.000 2.077 481 Q HA -0.302 4.037 4.340 -0.002 0.000 0.206 481 Q C 2.254 178.223 176.000 -0.053 0.000 0.989 481 Q CA 2.317 58.104 55.803 -0.026 0.000 0.853 481 Q CB -0.015 28.663 28.738 -0.101 0.000 0.907 481 Q HN 0.323 nan 8.270 nan 0.000 0.418 482 K N -1.627 118.727 120.400 -0.077 0.000 2.186 482 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 482 K C -0.419 175.989 176.600 -0.319 0.000 1.052 482 K CA 0.402 56.524 56.287 -0.276 0.000 0.965 482 K CB 0.391 32.605 32.500 -0.477 0.000 0.746 482 K HN 0.116 nan 8.250 nan 0.000 0.457 483 Y N 0.162 120.519 120.300 0.095 0.000 2.462 483 Y HA 0.205 4.754 4.550 -0.002 0.000 0.346 483 Y C -0.883 175.075 175.900 0.097 0.000 0.976 483 Y CA -1.446 56.730 58.100 0.125 0.000 1.044 483 Y CB 1.862 40.471 38.460 0.249 0.000 1.230 483 Y HN -0.092 nan 8.280 nan 0.000 0.455 484 D N 2.193 122.752 120.400 0.265 0.000 2.264 484 D HA 0.383 5.022 4.640 -0.002 0.000 0.250 484 D C -0.927 175.411 176.300 0.064 0.000 1.113 484 D CA -0.046 54.033 54.000 0.131 0.000 0.871 484 D CB 0.802 41.651 40.800 0.081 0.000 1.167 484 D HN 0.324 nan 8.370 nan 0.000 0.447 485 I N 4.569 125.131 120.570 -0.014 0.000 2.287 485 I HA 0.180 4.349 4.170 -0.002 0.000 0.290 485 I C -0.251 175.766 176.117 -0.167 0.000 1.069 485 I CA -0.810 60.384 61.300 -0.178 0.000 1.237 485 I CB 0.786 38.697 38.000 -0.148 0.000 1.418 485 I HN 0.140 nan 8.210 nan 0.000 0.481 486 V N 3.450 123.245 119.914 -0.200 0.000 2.483 486 V HA 0.830 4.949 4.120 -0.002 0.000 0.295 486 V C 0.463 176.469 176.094 -0.147 0.000 1.035 486 V CA -0.759 61.460 62.300 -0.135 0.000 0.896 486 V CB 1.473 33.245 31.823 -0.085 0.000 0.986 486 V HN 0.692 nan 8.190 nan 0.000 0.447 487 A N 3.564 126.318 122.820 -0.109 0.000 2.450 487 A HA 0.522 4.841 4.320 -0.002 0.000 0.255 487 A C 1.234 178.784 177.584 -0.057 0.000 1.096 487 A CA 0.347 52.334 52.037 -0.083 0.000 0.778 487 A CB 0.352 19.307 19.000 -0.075 0.000 1.031 487 A HN 1.532 nan 8.150 nan 0.000 0.494 488 T N -1.185 113.343 114.554 -0.043 0.000 3.037 488 T HA 0.289 4.638 4.350 -0.002 0.000 0.251 488 T C 0.169 174.862 174.700 -0.011 0.000 1.079 488 T CA 0.746 62.828 62.100 -0.029 0.000 1.067 488 T CB -0.416 68.434 68.868 -0.030 0.000 0.948 488 T HN 0.861 nan 8.240 nan 0.000 0.496 489 D N -0.424 119.976 120.400 -0.000 0.000 2.665 489 D HA 0.302 4.941 4.640 -0.002 0.000 0.287 489 D C -0.841 175.472 176.300 0.021 0.000 1.266 489 D CA -0.948 53.058 54.000 0.009 0.000 0.830 489 D CB 0.259 41.066 40.800 0.013 0.000 1.356 489 D HN -0.159 nan 8.370 nan 0.000 0.437 490 N N -0.307 118.407 118.700 0.023 0.000 2.291 490 N HA 0.121 4.860 4.740 -0.002 0.000 0.244 490 N C -0.684 174.852 175.510 0.044 0.000 1.216 490 N CA -0.209 52.859 53.050 0.030 0.000 0.879 490 N CB 0.637 39.134 38.487 0.016 0.000 1.167 490 N HN 0.360 nan 8.380 nan 0.000 0.515 491 E N 1.381 121.609 120.200 0.046 0.000 2.371 491 E HA 0.319 4.668 4.350 -0.002 0.000 0.257 491 E C -2.035 174.604 176.600 0.064 0.000 1.134 491 E CA -1.836 54.591 56.400 0.044 0.000 0.919 491 E CB -0.133 29.585 29.700 0.031 0.000 1.025 491 E HN 0.030 nan 8.360 nan 0.000 0.438 492 P HA 0.081 nan 4.420 nan 0.000 0.268 492 P C -0.828 176.509 177.300 0.062 0.000 1.204 492 P CA 0.019 63.158 63.100 0.064 0.000 0.768 492 P CB 0.514 32.241 31.700 0.044 0.000 0.842 493 V N 3.406 123.369 119.914 0.081 0.000 2.531 493 V HA 0.277 4.396 4.120 -0.002 0.000 0.301 493 V C 0.128 176.259 176.094 0.061 0.000 1.034 493 V CA -0.536 61.787 62.300 0.038 0.000 0.865 493 V CB 1.863 33.661 31.823 -0.043 0.000 0.995 493 V HN 0.504 nan 8.190 nan 0.000 0.424 494 E N 4.049 124.285 120.200 0.059 0.000 2.212 494 E HA 0.568 4.917 4.350 -0.002 0.000 0.270 494 E C -1.003 175.680 176.600 0.138 0.000 0.956 494 E CA -0.869 55.583 56.400 0.085 0.000 0.825 494 E CB 2.380 32.121 29.700 0.069 0.000 1.167 494 E HN 0.549 nan 8.360 nan 0.000 0.400 495 M N 2.983 122.672 119.600 0.148 0.000 2.080 495 M HA 0.313 4.792 4.480 -0.002 0.000 0.350 495 M C -0.611 175.827 176.300 0.229 0.000 1.173 495 M CA -0.247 55.153 55.300 0.167 0.000 1.052 495 M CB 0.355 32.956 32.600 0.001 0.000 1.577 495 M HN 0.199 nan 8.290 nan 0.000 0.455 496 L N 2.682 124.008 121.223 0.173 0.000 2.309 496 L HA 0.384 4.723 4.340 -0.002 0.000 0.282 496 L C 0.299 177.261 176.870 0.153 0.000 1.036 496 L CA -0.651 54.304 54.840 0.193 0.000 0.806 496 L CB 1.120 43.252 42.059 0.122 0.000 1.220 496 L HN 0.657 nan 8.230 nan 0.000 0.429 497 H N 5.075 124.184 119.070 0.065 0.000 2.969 497 H HA 0.316 4.871 4.556 -0.001 0.000 0.269 497 H C -0.811 174.538 175.328 0.035 0.000 1.223 497 H CA -0.478 55.565 56.048 -0.008 0.000 1.400 497 H CB 0.441 30.232 29.762 0.048 0.000 1.500 497 H HN 0.456 nan 8.280 nan 0.000 0.486 498 L N 5.840 127.091 121.223 0.048 0.000 2.556 498 L HA 0.225 4.564 4.340 -0.002 0.000 0.243 498 L C 1.169 178.020 176.870 -0.032 0.000 1.331 498 L CA 0.148 54.963 54.840 -0.041 0.000 0.927 498 L CB 0.925 42.995 42.059 0.018 0.000 1.219 498 L HN 1.065 nan 8.230 nan 0.000 0.490 499 G N 1.784 110.486 108.800 -0.163 0.000 4.526 499 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 499 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 499 G C 0.253 175.235 174.900 0.137 0.000 1.428 499 G CA 0.410 45.497 45.100 -0.022 0.000 0.928 499 G HN 0.465 nan 8.290 nan 0.000 0.639 500 I N -0.833 119.831 120.570 0.156 0.000 3.237 500 I HA 0.766 4.935 4.170 -0.002 0.000 0.308 500 I C 0.373 176.585 176.117 0.159 0.000 1.093 500 I CA -1.582 59.804 61.300 0.143 0.000 1.001 500 I CB 1.409 39.471 38.000 0.103 0.000 1.245 500 I HN 0.159 nan 8.210 nan 0.000 0.485 501 L N 3.437 124.696 121.223 0.060 0.000 2.315 501 L HA 0.441 4.780 4.340 -0.002 0.000 0.283 501 L C -0.197 176.833 176.870 0.265 0.000 1.089 501 L CA -0.555 54.314 54.840 0.048 0.000 0.833 501 L CB 0.972 42.936 42.059 -0.158 0.000 1.170 501 L HN 0.498 nan 8.230 nan 0.000 0.442 502 V N 2.165 122.186 119.914 0.179 0.000 3.001 502 V HA 0.694 4.813 4.120 -0.002 0.000 0.314 502 V C -2.656 173.484 176.094 0.078 0.000 1.099 502 V CA -2.764 59.541 62.300 0.008 0.000 0.989 502 V CB 1.801 33.522 31.823 -0.171 0.000 1.040 502 V HN 0.413 nan 8.190 nan 0.000 0.434 503 P HA 0.228 nan 4.420 nan 0.000 0.271 503 P C 0.839 178.088 177.300 -0.084 0.000 1.218 503 P CA 0.127 63.148 63.100 -0.133 0.000 0.780 503 P CB 0.879 32.301 31.700 -0.464 0.000 0.901 504 S N 2.245 117.934 115.700 -0.019 0.000 2.515 504 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 504 S C 0.708 175.285 174.600 -0.038 0.000 0.987 504 S CA 0.289 58.483 58.200 -0.009 0.000 0.936 504 S CB -0.563 62.648 63.200 0.018 0.000 0.766 504 S HN 0.636 nan 8.310 nan 0.000 0.528 505 R N -0.322 120.133 120.500 -0.076 0.000 2.747 505 R HA 0.510 4.849 4.340 -0.002 0.000 0.272 505 R C -1.601 174.635 176.300 -0.107 0.000 1.032 505 R CA -1.021 55.037 56.100 -0.071 0.000 0.896 505 R CB 0.248 30.523 30.300 -0.043 0.000 1.253 505 R HN -0.020 nan 8.270 nan 0.000 0.461 506 E N 0.980 121.134 120.200 -0.076 0.000 2.529 506 E HA 0.010 4.359 4.350 -0.002 0.000 0.259 506 E C -0.864 175.681 176.600 -0.091 0.000 0.966 506 E CA -0.159 56.196 56.400 -0.075 0.000 0.937 506 E CB 0.411 30.090 29.700 -0.036 0.000 0.923 506 E HN 0.431 nan 8.360 nan 0.000 0.468 507 L N 7.877 129.027 121.223 -0.123 0.000 2.410 507 L HA 0.221 4.560 4.340 -0.002 0.000 0.273 507 L C -1.853 174.995 176.870 -0.037 0.000 1.144 507 L CA -1.498 53.265 54.840 -0.129 0.000 0.863 507 L CB 0.727 42.675 42.059 -0.185 0.000 1.140 507 L HN 0.589 nan 8.230 nan 0.000 0.463 508 P HA 0.170 nan 4.420 nan 0.000 0.237 508 P C -0.875 176.424 177.300 -0.002 0.000 1.788 508 P CA 0.032 63.143 63.100 0.018 0.000 1.061 508 P CB -0.563 31.166 31.700 0.049 0.000 1.967 509 I N -1.539 118.996 120.570 -0.060 0.000 2.769 509 I HA 0.906 5.075 4.170 -0.002 0.000 0.298 509 I C -1.459 174.509 176.117 -0.248 0.000 1.128 509 I CA -1.447 59.748 61.300 -0.175 0.000 1.031 509 I CB 2.702 40.556 38.000 -0.242 0.000 1.235 509 I HN 0.009 nan 8.210 nan 0.000 0.423 510 A N 4.274 126.893 122.820 -0.335 0.000 2.423 510 A HA 0.867 5.186 4.320 -0.002 0.000 0.304 510 A C -1.634 175.641 177.584 -0.516 0.000 1.104 510 A CA -0.537 51.329 52.037 -0.285 0.000 0.757 510 A CB 1.270 20.204 19.000 -0.111 0.000 1.313 510 A HN 0.640 nan 8.150 nan 0.000 0.423 511 F N 1.570 121.405 119.950 -0.191 0.000 2.382 511 F HA 0.440 4.966 4.527 -0.002 0.000 0.361 511 F C 0.656 176.389 175.800 -0.111 0.000 1.109 511 F CA -0.386 57.416 58.000 -0.330 0.000 1.031 511 F CB 1.515 39.971 39.000 -0.907 0.000 1.234 511 F HN 0.365 nan 8.300 nan 0.000 0.445 512 R N 4.120 124.738 120.500 0.196 0.000 2.215 512 R HA 0.318 4.657 4.340 -0.002 0.000 0.336 512 R C -2.745 173.762 176.300 0.344 0.000 0.996 512 R CA -2.063 54.169 56.100 0.220 0.000 0.847 512 R CB 0.980 31.341 30.300 0.101 0.000 1.127 512 R HN 0.232 nan 8.270 nan 0.000 0.465 513 P HA -0.035 nan 4.420 nan 0.000 0.260 513 P C 0.126 177.472 177.300 0.076 0.000 1.185 513 P CA 0.362 63.554 63.100 0.153 0.000 0.763 513 P CB 0.639 32.395 31.700 0.092 0.000 0.776 514 R N 0.000 120.516 120.500 0.026 0.000 2.786 514 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 514 R CA 0.000 56.112 56.100 0.020 0.000 0.921 514 R CB 0.000 30.311 30.300 0.019 0.000 0.687 514 R HN 0.000 nan 8.270 nan 0.000 0.535