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_B 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 0.000 176.560 176.600 -0.067 0.000 1.382 51 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 51 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 52 T N 1.116 115.632 114.554 -0.063 0.000 2.802 52 T HA -0.157 4.193 4.350 0.000 0.000 0.269 52 T C 1.018 175.680 174.700 -0.063 0.000 1.062 52 T CA 0.921 62.990 62.100 -0.051 0.000 1.133 52 T CB -0.429 68.412 68.868 -0.045 0.000 0.852 52 T HN 0.071 nan 8.240 nan 0.000 0.485 53 R N 2.613 123.037 120.500 -0.125 0.000 2.483 53 R HA 0.093 4.434 4.340 0.000 0.000 0.329 53 R C 0.184 176.461 176.300 -0.038 0.000 0.961 53 R CA -0.026 55.964 56.100 -0.184 0.000 1.041 53 R CB 0.078 30.054 30.300 -0.540 0.000 0.930 53 R HN 0.231 nan 8.270 nan 0.000 0.413 54 N N 0.926 119.667 118.700 0.069 0.000 2.518 54 N HA 0.110 4.850 4.740 0.000 0.000 0.284 54 N C 1.306 176.934 175.510 0.197 0.000 1.230 54 N CA -0.452 52.666 53.050 0.113 0.000 0.941 54 N CB 1.475 39.993 38.487 0.051 0.000 1.219 54 N HN 0.101 nan 8.380 nan 0.000 0.560 55 V N -0.116 119.860 119.914 0.103 0.000 2.469 55 V HA -0.218 3.903 4.120 0.000 0.000 0.251 55 V C 2.247 178.345 176.094 0.008 0.000 1.064 55 V CA 2.368 64.689 62.300 0.035 0.000 1.066 55 V CB -1.536 30.281 31.823 -0.011 0.000 0.667 55 V HN 0.874 nan 8.190 nan 0.000 0.461 56 T N -2.495 112.073 114.554 0.023 0.000 2.995 56 T HA -0.143 4.207 4.350 0.000 0.000 0.269 56 T C 1.340 176.055 174.700 0.024 0.000 1.091 56 T CA 1.286 63.389 62.100 0.005 0.000 1.128 56 T CB -0.414 68.456 68.868 0.003 0.000 0.891 56 T HN 0.520 nan 8.240 nan 0.000 0.492 57 D N 0.678 121.129 120.400 0.085 0.000 2.349 57 D HA 0.129 4.769 4.640 0.000 0.000 0.224 57 D C 0.343 176.747 176.300 0.174 0.000 1.029 57 D CA -0.045 54.032 54.000 0.129 0.000 0.879 57 D CB 0.005 40.899 40.800 0.157 0.000 0.906 57 D HN 0.306 nan 8.370 nan 0.000 0.528 58 L N 2.864 124.121 121.223 0.057 0.000 2.453 58 L HA 0.160 4.500 4.340 0.000 0.000 0.272 58 L C -1.769 175.038 176.870 -0.105 0.000 1.182 58 L CA -1.318 53.437 54.840 -0.141 0.000 0.858 58 L CB 0.190 42.062 42.059 -0.312 0.000 1.120 58 L HN -0.124 nan 8.230 nan 0.000 0.474 59 P HA 0.553 nan 4.420 nan 0.000 0.274 59 P C -0.568 176.498 177.300 -0.390 0.000 1.256 59 P CA -0.346 62.658 63.100 -0.161 0.000 0.795 59 P CB 1.133 32.824 31.700 -0.015 0.000 1.038 60 G N -0.805 107.490 108.800 -0.843 0.000 2.316 60 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 60 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 60 G C -3.338 170.788 174.900 -1.291 0.000 1.399 60 G CA -0.858 43.544 45.100 -1.164 0.000 0.833 60 G HN 0.401 nan 8.290 nan 0.000 0.565 61 P HA 0.276 nan 4.420 nan 0.000 0.270 61 P C 0.226 177.334 177.300 -0.321 0.000 1.223 61 P CA 0.181 62.927 63.100 -0.589 0.000 0.785 61 P CB 0.316 31.611 31.700 -0.675 0.000 0.923 62 T N 2.553 117.010 114.554 -0.163 0.000 2.901 62 T HA 0.137 4.487 4.350 0.000 0.000 0.301 62 T C 0.404 175.077 174.700 -0.045 0.000 1.012 62 T CA -0.061 62.000 62.100 -0.064 0.000 1.135 62 T CB -0.303 68.579 68.868 0.024 0.000 0.936 62 T HN 0.323 nan 8.240 nan 0.000 0.539 63 N N 1.697 120.407 118.700 0.018 0.000 2.430 63 N HA 0.293 5.033 4.740 0.000 0.000 0.292 63 N C -0.856 174.825 175.510 0.284 0.000 1.051 63 N CA -0.488 52.601 53.050 0.066 0.000 0.917 63 N CB 1.130 39.629 38.487 0.020 0.000 1.164 63 N HN 0.512 nan 8.380 nan 0.000 0.484 64 W N 1.365 122.645 121.300 -0.032 0.000 2.436 64 W HA 0.452 5.112 4.660 0.000 0.000 0.347 64 W C -1.810 174.701 176.519 -0.015 0.000 1.136 64 W CA -2.000 55.333 57.345 -0.021 0.000 1.286 64 W CB -0.739 28.714 29.460 -0.012 0.000 1.253 64 W HN 0.339 nan 8.180 nan 0.000 0.617 65 P HA 0.100 nan 4.420 nan 0.000 0.269 65 P C 0.738 178.114 177.300 0.128 0.000 1.215 65 P CA 0.481 63.647 63.100 0.110 0.000 0.780 65 P CB 0.505 32.235 31.700 0.051 0.000 0.898 66 L N -0.823 120.453 121.223 0.088 0.000 4.252 66 L HA -0.337 4.003 4.340 0.000 0.000 0.370 66 L C 1.602 178.528 176.870 0.093 0.000 0.743 66 L CA 1.359 56.249 54.840 0.084 0.000 2.767 66 L CB -1.612 40.498 42.059 0.085 0.000 0.809 66 L HN 0.393 nan 8.230 nan 0.000 0.696 67 L N -0.891 120.405 121.223 0.122 0.000 2.307 67 L HA 0.204 4.544 4.340 0.000 0.000 0.211 67 L C 1.753 178.650 176.870 0.045 0.000 1.099 67 L CA 0.946 55.844 54.840 0.097 0.000 0.816 67 L CB -0.409 41.721 42.059 0.119 0.000 0.952 67 L HN 0.682 nan 8.230 nan 0.000 0.455 68 G N 1.063 109.891 108.800 0.047 0.000 2.550 68 G HA2 -0.362 3.598 3.960 0.000 0.000 0.277 68 G HA3 -0.362 3.598 3.960 0.000 0.000 0.277 68 G C 0.497 175.353 174.900 -0.073 0.000 1.190 68 G CA 0.331 45.429 45.100 -0.003 0.000 0.971 68 G HN 0.402 nan 8.290 nan 0.000 0.559 69 S N -0.233 115.400 115.700 -0.112 0.000 2.561 69 S HA 0.464 4.934 4.470 0.000 0.000 0.245 69 S C 1.774 176.265 174.600 -0.182 0.000 1.001 69 S CA 0.859 58.952 58.200 -0.177 0.000 1.002 69 S CB 0.968 64.069 63.200 -0.166 0.000 0.805 69 S HN 1.073 nan 8.310 nan 0.000 0.458 70 L N 1.500 122.625 121.223 -0.164 0.000 2.043 70 L HA -0.036 4.304 4.340 0.000 0.000 0.212 70 L C 2.108 178.815 176.870 -0.272 0.000 1.075 70 L CA 1.679 56.394 54.840 -0.208 0.000 0.752 70 L CB -0.682 41.333 42.059 -0.073 0.000 0.891 70 L HN 0.393 nan 8.230 nan 0.000 0.432 71 L N -0.661 120.438 121.223 -0.206 0.000 2.046 71 L HA -0.241 4.099 4.340 0.000 0.000 0.208 71 L C 2.519 179.339 176.870 -0.085 0.000 1.077 71 L CA 1.883 56.647 54.840 -0.127 0.000 0.747 71 L CB -0.944 40.880 42.059 -0.391 0.000 0.896 71 L HN 0.505 nan 8.230 nan 0.000 0.432 72 E N -0.186 119.915 120.200 -0.165 0.000 2.118 72 E HA -0.243 4.107 4.350 0.000 0.000 0.195 72 E C 2.252 178.867 176.600 0.026 0.000 0.992 72 E CA 0.804 57.186 56.400 -0.030 0.000 0.804 72 E CB 0.184 29.865 29.700 -0.031 0.000 0.741 72 E HN 0.259 nan 8.360 nan 0.000 0.458 73 I N 0.464 120.961 120.570 -0.122 0.000 2.208 73 I HA -0.262 3.908 4.170 0.000 0.000 0.245 73 I C 1.882 177.898 176.117 -0.168 0.000 1.097 73 I CA 1.422 62.590 61.300 -0.220 0.000 1.363 73 I CB -0.884 36.861 38.000 -0.425 0.000 1.051 73 I HN 0.179 nan 8.210 nan 0.000 0.413 74 F N -1.174 118.816 119.950 0.066 0.000 2.293 74 F HA -0.169 4.358 4.527 0.000 0.000 0.297 74 F C 2.407 178.265 175.800 0.096 0.000 1.089 74 F CA 0.468 58.507 58.000 0.065 0.000 1.377 74 F CB -1.107 37.929 39.000 0.060 0.000 1.051 74 F HN 0.206 nan 8.300 nan 0.000 0.511 75 W N 1.563 122.931 121.300 0.112 0.000 2.363 75 W HA -0.240 4.420 4.660 0.000 0.000 0.296 75 W C 1.584 178.116 176.519 0.022 0.000 1.212 75 W CA 1.495 58.870 57.345 0.049 0.000 1.260 75 W CB -0.124 29.341 29.460 0.008 0.000 1.131 75 W HN -0.024 nan 8.180 nan 0.000 0.530 76 K N -0.475 119.983 120.400 0.098 0.000 2.296 76 K HA 0.050 4.370 4.320 0.000 0.000 0.200 76 K C 1.386 177.945 176.600 -0.068 0.000 1.048 76 K CA 1.410 57.679 56.287 -0.030 0.000 0.966 76 K CB -0.331 32.148 32.500 -0.035 0.000 0.754 76 K HN 0.234 nan 8.250 nan 0.000 0.466 77 G N -1.916 106.880 108.800 -0.007 0.000 2.559 77 G HA2 0.083 4.043 3.960 0.000 0.000 0.202 77 G HA3 0.083 4.043 3.960 0.000 0.000 0.202 77 G C 0.515 175.474 174.900 0.099 0.000 0.992 77 G CA -0.132 44.976 45.100 0.014 0.000 0.764 77 G HN 0.560 nan 8.290 nan 0.000 0.525 78 G N 0.069 108.956 108.800 0.146 0.000 2.569 78 G HA2 -0.217 3.743 3.960 0.000 0.000 0.259 78 G HA3 -0.217 3.743 3.960 0.000 0.000 0.259 78 G C 1.151 176.131 174.900 0.132 0.000 1.263 78 G CA 0.222 45.449 45.100 0.211 0.000 0.928 78 G HN 1.055 nan 8.290 nan 0.000 0.572 79 L N 0.220 121.547 121.223 0.173 0.000 2.043 79 L HA -0.145 4.195 4.340 0.000 0.000 0.212 79 L C 3.051 180.063 176.870 0.237 0.000 1.075 79 L CA 2.442 57.400 54.840 0.197 0.000 0.752 79 L CB -0.522 41.646 42.059 0.182 0.000 0.891 79 L HN 0.656 nan 8.230 nan 0.000 0.432 80 K N -0.153 120.354 120.400 0.178 0.000 2.218 80 K HA -0.170 4.150 4.320 0.000 0.000 0.205 80 K C 1.284 178.029 176.600 0.241 0.000 1.046 80 K CA 1.072 57.466 56.287 0.179 0.000 0.933 80 K CB 0.036 32.599 32.500 0.106 0.000 0.728 80 K HN 0.285 nan 8.250 nan 0.000 0.454 81 K N -0.119 120.384 120.400 0.172 0.000 2.501 81 K HA 0.034 4.354 4.320 0.000 0.000 0.204 81 K C 1.199 177.789 176.600 -0.017 0.000 1.067 81 K CA -0.039 56.290 56.287 0.070 0.000 1.060 81 K CB 0.884 33.366 32.500 -0.030 0.000 0.873 81 K HN 0.154 nan 8.250 nan 0.000 0.540 82 Q N 1.535 121.398 119.800 0.104 0.000 2.133 82 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 82 Q C 2.128 178.132 176.000 0.007 0.000 0.991 82 Q CA 2.026 57.851 55.803 0.036 0.000 0.867 82 Q CB -0.056 28.747 28.738 0.108 0.000 0.911 82 Q HN 0.506 nan 8.270 nan 0.000 0.417 83 H N -0.450 118.615 119.070 -0.009 0.000 2.352 83 H HA -0.123 4.433 4.556 0.000 0.000 0.299 83 H C 1.169 176.494 175.328 -0.004 0.000 1.097 83 H CA 1.545 57.605 56.048 0.021 0.000 1.311 83 H CB -0.461 29.312 29.762 0.019 0.000 1.377 83 H HN 0.354 nan 8.280 nan 0.000 0.504 84 D N 0.596 120.567 120.400 -0.715 0.000 2.178 84 D HA -0.071 4.569 4.640 0.000 0.000 0.202 84 D C 1.940 178.055 176.300 -0.309 0.000 0.974 84 D CA 1.660 55.386 54.000 -0.458 0.000 0.841 84 D CB -0.212 40.310 40.800 -0.462 0.000 0.953 84 D HN 0.460 nan 8.370 nan 0.000 0.478 85 T N 1.468 115.818 114.554 -0.341 0.000 2.737 85 T HA -0.038 4.312 4.350 0.000 0.000 0.265 85 T C 2.297 176.592 174.700 -0.674 0.000 1.038 85 T CA 0.546 62.336 62.100 -0.518 0.000 1.144 85 T CB -0.235 68.352 68.868 -0.468 0.000 0.866 85 T HN 0.113 nan 8.240 nan 0.000 0.434 86 L N 0.945 121.977 121.223 -0.319 0.000 2.046 86 L HA -0.053 4.287 4.340 0.000 0.000 0.208 86 L C 3.095 180.031 176.870 0.110 0.000 1.077 86 L CA 1.196 56.013 54.840 -0.039 0.000 0.747 86 L CB -0.799 41.359 42.059 0.165 0.000 0.896 86 L HN 0.237 nan 8.230 nan 0.000 0.432 87 A N 0.137 122.997 122.820 0.066 0.000 1.933 87 A HA -0.242 4.078 4.320 0.000 0.000 0.218 87 A C 2.226 179.847 177.584 0.061 0.000 1.175 87 A CA 1.924 54.035 52.037 0.124 0.000 0.628 87 A CB -0.400 18.636 19.000 0.059 0.000 0.814 87 A HN 0.409 nan 8.150 nan 0.000 0.444 88 E N -0.975 119.178 120.200 -0.078 0.000 2.107 88 E HA -0.141 4.209 4.350 0.000 0.000 0.191 88 E C 1.631 178.203 176.600 -0.047 0.000 0.982 88 E CA 1.179 57.523 56.400 -0.092 0.000 0.809 88 E CB -0.474 29.131 29.700 -0.159 0.000 0.756 88 E HN 0.613 nan 8.360 nan 0.000 0.459 89 Y N 0.305 120.477 120.300 -0.212 0.000 2.224 89 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 89 Y C 2.482 178.159 175.900 -0.372 0.000 1.146 89 Y CA 1.391 59.230 58.100 -0.435 0.000 1.182 89 Y CB -0.861 37.115 38.460 -0.806 0.000 0.983 89 Y HN 0.321 nan 8.280 nan 0.000 0.524 90 H N -0.104 119.073 119.070 0.179 0.000 2.395 90 H HA -0.090 4.466 4.556 0.000 0.000 0.299 90 H C 2.260 177.656 175.328 0.115 0.000 1.070 90 H CA 1.419 57.627 56.048 0.267 0.000 1.356 90 H CB 0.073 30.017 29.762 0.305 0.000 1.401 90 H HN 0.300 nan 8.280 nan 0.000 0.524 91 K N 1.247 121.735 120.400 0.146 0.000 2.147 91 K HA -0.133 4.187 4.320 0.000 0.000 0.205 91 K C 2.158 178.730 176.600 -0.047 0.000 1.049 91 K CA 1.277 57.593 56.287 0.049 0.000 0.936 91 K CB 0.205 32.715 32.500 0.016 0.000 0.722 91 K HN 0.095 nan 8.250 nan 0.000 0.446 92 K N -0.978 119.315 120.400 -0.178 0.000 2.202 92 K HA -0.041 4.279 4.320 0.000 0.000 0.201 92 K C 1.023 177.339 176.600 -0.473 0.000 1.051 92 K CA 0.725 56.764 56.287 -0.413 0.000 0.977 92 K CB 0.230 32.310 32.500 -0.701 0.000 0.792 92 K HN 0.123 nan 8.250 nan 0.000 0.469 93 Y N -0.484 119.761 120.300 -0.092 0.000 2.442 93 Y HA 0.305 4.856 4.550 0.000 0.000 0.250 93 Y C 0.905 176.844 175.900 0.065 0.000 1.113 93 Y CA 0.197 58.253 58.100 -0.074 0.000 1.273 93 Y CB 1.165 39.483 38.460 -0.236 0.000 1.138 93 Y HN 0.251 nan 8.280 nan 0.000 0.522 94 G N 0.957 109.906 108.800 0.247 0.000 2.548 94 G HA2 -0.259 3.701 3.960 0.000 0.000 0.208 94 G HA3 -0.259 3.701 3.960 0.000 0.000 0.208 94 G C 0.646 175.811 174.900 0.441 0.000 1.308 94 G CA -0.074 45.191 45.100 0.275 0.000 0.924 94 G HN 0.311 nan 8.290 nan 0.000 0.540 95 Q N -0.734 119.260 119.800 0.323 0.000 2.291 95 Q HA 0.241 4.581 4.340 0.000 0.000 0.205 95 Q C 1.391 177.590 176.000 0.331 0.000 0.970 95 Q CA 1.600 57.581 55.803 0.296 0.000 0.876 95 Q CB 0.722 29.550 28.738 0.150 0.000 0.935 95 Q HN 0.972 nan 8.270 nan 0.000 0.455 96 I N 0.458 121.186 120.570 0.263 0.000 2.569 96 I HA 0.520 4.690 4.170 0.000 0.000 0.290 96 I C -1.618 174.528 176.117 0.049 0.000 1.088 96 I CA -1.471 59.874 61.300 0.075 0.000 1.047 96 I CB 1.529 39.503 38.000 -0.043 0.000 1.237 96 I HN 0.177 nan 8.210 nan 0.000 0.421 97 F N 5.872 125.757 119.950 -0.108 0.000 2.711 97 F HA 0.653 5.180 4.527 0.000 0.000 0.313 97 F C -1.440 174.212 175.800 -0.246 0.000 1.141 97 F CA -1.066 56.789 58.000 -0.242 0.000 0.941 97 F CB 1.120 39.937 39.000 -0.304 0.000 1.349 97 F HN 0.392 nan 8.300 nan 0.000 0.464 98 R N 2.136 122.612 120.500 -0.039 0.000 2.664 98 R HA 0.759 5.099 4.340 0.000 0.000 0.286 98 R C -1.682 174.584 176.300 -0.056 0.000 0.967 98 R CA -0.943 55.090 56.100 -0.112 0.000 0.933 98 R CB 1.877 32.084 30.300 -0.155 0.000 1.146 98 R HN 1.028 nan 8.270 nan 0.000 0.468 99 M N 2.923 122.472 119.600 -0.086 0.000 2.378 99 M HA 0.374 4.854 4.480 0.000 0.000 0.289 99 M C -1.651 174.588 176.300 -0.102 0.000 1.136 99 M CA -0.616 54.629 55.300 -0.092 0.000 0.917 99 M CB 2.215 34.783 32.600 -0.053 0.000 1.669 99 M HN 0.440 nan 8.290 nan 0.000 0.461 100 K N 5.364 125.712 120.400 -0.087 0.000 2.413 100 K HA 0.618 4.939 4.320 0.000 0.000 0.257 100 K C -1.514 175.085 176.600 -0.001 0.000 0.946 100 K CA -0.550 55.704 56.287 -0.056 0.000 0.823 100 K CB 2.009 34.478 32.500 -0.053 0.000 1.109 100 K HN 0.640 nan 8.250 nan 0.000 0.427 101 L N 3.101 124.371 121.223 0.078 0.000 2.366 101 L HA 0.325 4.665 4.340 0.000 0.000 0.266 101 L C 0.870 177.815 176.870 0.124 0.000 1.010 101 L CA -0.435 54.464 54.840 0.097 0.000 0.879 101 L CB 1.010 43.162 42.059 0.155 0.000 1.228 101 L HN 1.018 nan 8.230 nan 0.000 0.439 102 G N 2.578 111.426 108.800 0.080 0.000 2.634 102 G HA2 -0.416 3.544 3.960 0.000 0.000 0.309 102 G HA3 -0.416 3.544 3.960 0.000 0.000 0.309 102 G C 0.932 175.886 174.900 0.090 0.000 1.265 102 G CA 0.673 45.825 45.100 0.087 0.000 0.998 102 G HN 0.763 nan 8.290 nan 0.000 0.551 103 S N -0.441 115.322 115.700 0.106 0.000 2.561 103 S HA 0.255 4.725 4.470 0.000 0.000 0.225 103 S C 0.947 175.632 174.600 0.142 0.000 0.977 103 S CA 0.923 59.182 58.200 0.098 0.000 0.926 103 S CB -0.052 63.200 63.200 0.087 0.000 0.769 103 S HN 0.997 nan 8.310 nan 0.000 0.533 104 F N 3.257 123.214 119.950 0.012 0.000 2.462 104 F HA 0.366 4.893 4.527 0.000 0.000 0.360 104 F C -0.043 175.758 175.800 0.002 0.000 1.134 104 F CA -0.723 57.282 58.000 0.009 0.000 1.148 104 F CB 0.270 39.278 39.000 0.014 0.000 1.147 104 F HN 0.044 nan 8.300 nan 0.000 0.550 105 D N 4.493 124.600 120.400 -0.489 0.000 2.308 105 D HA 0.334 4.974 4.640 0.000 0.000 0.242 105 D C -1.328 174.574 176.300 -0.662 0.000 1.059 105 D CA -0.023 53.715 54.000 -0.436 0.000 0.830 105 D CB 1.934 42.603 40.800 -0.219 0.000 1.161 105 D HN 0.448 nan 8.370 nan 0.000 0.494 106 S N 2.378 117.772 115.700 -0.510 0.000 2.536 106 S HA 0.531 5.001 4.470 0.000 0.000 0.271 106 S C -1.560 172.920 174.600 -0.199 0.000 1.134 106 S CA -0.763 57.183 58.200 -0.424 0.000 0.897 106 S CB 1.278 64.165 63.200 -0.521 0.000 1.094 106 S HN 0.313 nan 8.310 nan 0.000 0.473 107 V N 5.039 124.826 119.914 -0.212 0.000 2.459 107 V HA 0.642 4.762 4.120 0.000 0.000 0.295 107 V C -1.011 174.920 176.094 -0.273 0.000 1.029 107 V CA -0.303 61.871 62.300 -0.209 0.000 0.874 107 V CB 1.292 32.987 31.823 -0.214 0.000 0.985 107 V HN 1.012 nan 8.190 nan 0.000 0.438 108 H N 6.002 124.726 119.070 -0.577 0.000 2.467 108 H HA 0.507 5.063 4.556 0.000 0.000 0.326 108 H C -1.219 173.933 175.328 -0.293 0.000 1.094 108 H CA -0.606 55.110 56.048 -0.553 0.000 1.253 108 H CB 2.015 31.079 29.762 -1.163 0.000 1.439 108 H HN 0.431 nan 8.280 nan 0.000 0.479 109 L N 2.065 123.268 121.223 -0.033 0.000 2.325 109 L HA 0.318 4.658 4.340 0.000 0.000 0.281 109 L C 0.962 177.814 176.870 -0.031 0.000 1.004 109 L CA -0.065 54.781 54.840 0.009 0.000 0.823 109 L CB 1.700 43.742 42.059 -0.027 0.000 1.236 109 L HN 0.911 nan 8.230 nan 0.000 0.415 110 G N 0.819 109.533 108.800 -0.143 0.000 4.424 110 G HA2 0.382 4.342 3.960 0.000 0.000 0.287 110 G HA3 0.382 4.342 3.960 0.000 0.000 0.287 110 G C -0.271 174.522 174.900 -0.178 0.000 1.023 110 G CA 0.306 45.148 45.100 -0.429 0.000 0.790 110 G HN 0.592 nan 8.290 nan 0.000 0.468 111 S N -1.076 114.596 115.700 -0.046 0.000 2.595 111 S HA 0.700 5.170 4.470 0.000 0.000 0.281 111 S C -2.413 172.209 174.600 0.036 0.000 1.117 111 S CA -1.271 56.934 58.200 0.007 0.000 0.873 111 S CB 2.900 66.115 63.200 0.025 0.000 1.108 111 S HN -0.156 nan 8.310 nan 0.000 0.477 112 P HA -0.098 nan 4.420 nan 0.000 0.217 112 P C 1.754 179.067 177.300 0.022 0.000 1.150 112 P CA 1.843 65.004 63.100 0.101 0.000 0.832 112 P CB -0.068 31.697 31.700 0.108 0.000 0.787 113 S N -1.321 114.376 115.700 -0.005 0.000 2.387 113 S HA -0.082 4.388 4.470 0.000 0.000 0.226 113 S C 1.867 176.432 174.600 -0.058 0.000 1.026 113 S CA 0.852 59.023 58.200 -0.048 0.000 0.972 113 S CB -1.369 61.820 63.200 -0.019 0.000 0.814 113 S HN -0.096 nan 8.310 nan 0.000 0.477 114 L N 1.343 122.555 121.223 -0.018 0.000 2.093 114 L HA 0.226 4.566 4.340 0.000 0.000 0.208 114 L C 2.440 179.297 176.870 -0.022 0.000 1.085 114 L CA 1.318 56.152 54.840 -0.009 0.000 0.755 114 L CB -1.020 41.048 42.059 0.015 0.000 0.904 114 L HN 0.354 nan 8.230 nan 0.000 0.435 115 L N -1.081 120.135 121.223 -0.012 0.000 2.072 115 L HA -0.194 4.146 4.340 0.000 0.000 0.205 115 L C 2.490 179.318 176.870 -0.070 0.000 1.079 115 L CA 1.209 56.063 54.840 0.023 0.000 0.752 115 L CB -0.434 41.693 42.059 0.112 0.000 0.906 115 L HN 0.344 nan 8.230 nan 0.000 0.436 116 E N 0.665 120.651 120.200 -0.357 0.000 2.058 116 E HA -0.268 4.082 4.350 0.000 0.000 0.194 116 E C 2.217 178.650 176.600 -0.279 0.000 0.997 116 E CA 1.393 57.317 56.400 -0.793 0.000 0.801 116 E CB -0.057 29.004 29.700 -1.065 0.000 0.746 116 E HN 0.418 nan 8.360 nan 0.000 0.450 117 A N 0.863 123.583 122.820 -0.166 0.000 1.940 117 A HA -0.172 4.148 4.320 0.000 0.000 0.219 117 A C 2.169 179.730 177.584 -0.039 0.000 1.176 117 A CA 1.431 53.420 52.037 -0.081 0.000 0.631 117 A CB -0.701 18.268 19.000 -0.052 0.000 0.814 117 A HN 0.415 nan 8.150 nan 0.000 0.446 118 L N -1.699 119.517 121.223 -0.011 0.000 2.056 118 L HA -0.128 4.212 4.340 0.000 0.000 0.207 118 L C 2.340 179.245 176.870 0.059 0.000 1.078 118 L CA 2.341 57.195 54.840 0.022 0.000 0.749 118 L CB -0.742 41.340 42.059 0.038 0.000 0.901 118 L HN 0.551 nan 8.230 nan 0.000 0.433 119 Y N 0.010 120.297 120.300 -0.022 0.000 2.181 119 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 119 Y C 2.478 178.388 175.900 0.016 0.000 1.146 119 Y CA 1.546 59.666 58.100 0.033 0.000 1.164 119 Y CB -0.070 38.461 38.460 0.119 0.000 0.982 119 Y HN 0.083 nan 8.280 nan 0.000 0.515 120 R N -0.397 120.000 120.500 -0.172 0.000 2.193 120 R HA -0.103 4.237 4.340 0.000 0.000 0.229 120 R C 1.725 177.905 176.300 -0.199 0.000 1.110 120 R CA 1.663 57.621 56.100 -0.236 0.000 0.988 120 R CB -0.925 29.317 30.300 -0.098 0.000 0.871 120 R HN 0.556 nan 8.270 nan 0.000 0.458 121 T N -1.935 112.536 114.554 -0.140 0.000 3.085 121 T HA 0.059 4.409 4.350 0.000 0.000 0.264 121 T C 0.409 175.053 174.700 -0.093 0.000 1.019 121 T CA -0.572 61.468 62.100 -0.100 0.000 0.910 121 T CB 0.127 68.959 68.868 -0.060 0.000 1.059 121 T HN 0.339 nan 8.240 nan 0.000 0.542 122 E N 1.947 122.079 120.200 -0.114 0.000 2.413 122 E HA 0.272 4.622 4.350 0.000 0.000 0.263 122 E C 0.287 176.843 176.600 -0.073 0.000 1.015 122 E CA -0.460 55.899 56.400 -0.068 0.000 0.916 122 E CB 0.578 30.264 29.700 -0.023 0.000 0.947 122 E HN 0.220 nan 8.360 nan 0.000 0.440 123 S N 2.236 117.900 115.700 -0.061 0.000 2.572 123 S HA 0.105 4.575 4.470 0.000 0.000 0.267 123 S C 1.177 175.718 174.600 -0.099 0.000 1.361 123 S CA 0.066 58.218 58.200 -0.080 0.000 1.009 123 S CB 0.808 63.968 63.200 -0.066 0.000 0.888 123 S HN 0.724 nan 8.310 nan 0.000 0.553 124 A N 2.239 124.945 122.820 -0.191 0.000 2.015 124 A HA 0.036 4.356 4.320 0.000 0.000 0.219 124 A C 0.738 178.211 177.584 -0.184 0.000 1.163 124 A CA 0.972 52.852 52.037 -0.261 0.000 0.646 124 A CB -0.501 18.207 19.000 -0.487 0.000 0.806 124 A HN 0.886 nan 8.150 nan 0.000 0.448 125 H N -0.679 118.428 119.070 0.062 0.000 2.541 125 H HA 0.358 4.914 4.556 0.000 0.000 0.246 125 H C -2.982 172.203 175.328 -0.238 0.000 1.341 125 H CA -2.871 53.150 56.048 -0.046 0.000 1.469 125 H CB -0.292 29.525 29.762 0.091 0.000 1.472 125 H HN 0.215 nan 8.280 nan 0.000 0.503 126 P HA 0.076 nan 4.420 nan 0.000 0.271 126 P C -0.099 177.014 177.300 -0.313 0.000 1.218 126 P CA -0.149 62.815 63.100 -0.226 0.000 0.780 126 P CB 0.949 32.542 31.700 -0.178 0.000 0.901 127 Q N 1.021 120.716 119.800 -0.175 0.000 2.375 127 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 127 Q C -0.518 175.430 176.000 -0.087 0.000 1.074 127 Q CA -1.092 54.620 55.803 -0.151 0.000 0.808 127 Q CB 2.425 31.110 28.738 -0.088 0.000 1.327 127 Q HN 0.265 nan 8.270 nan 0.000 0.441 128 R N 0.910 121.365 120.500 -0.074 0.000 2.541 128 R HA 0.471 4.811 4.340 0.000 0.000 0.254 128 R C 0.002 176.298 176.300 -0.006 0.000 1.130 128 R CA -0.879 55.206 56.100 -0.025 0.000 1.152 128 R CB 0.595 30.884 30.300 -0.017 0.000 1.222 128 R HN 0.525 nan 8.270 nan 0.000 0.579 129 L N 1.834 123.071 121.223 0.023 0.000 2.483 129 L HA -0.009 4.332 4.340 0.000 0.000 0.276 129 L C 0.850 177.716 176.870 -0.006 0.000 1.213 129 L CA 0.245 55.105 54.840 0.034 0.000 0.843 129 L CB 0.151 42.248 42.059 0.062 0.000 1.107 129 L HN 0.625 nan 8.230 nan 0.000 0.487 130 E N 2.985 123.182 120.200 -0.005 0.000 2.354 130 E HA 0.297 4.648 4.350 0.000 0.000 0.269 130 E C -0.860 175.706 176.600 -0.058 0.000 1.036 130 E CA -0.557 55.825 56.400 -0.031 0.000 0.876 130 E CB 1.008 30.703 29.700 -0.009 0.000 1.009 130 E HN 0.428 nan 8.360 nan 0.000 0.416 131 I N 3.902 124.401 120.570 -0.119 0.000 2.313 131 I HA 0.083 4.253 4.170 0.000 0.000 0.286 131 I C 1.270 177.341 176.117 -0.077 0.000 1.091 131 I CA -0.607 60.581 61.300 -0.186 0.000 1.216 131 I CB 0.708 38.385 38.000 -0.538 0.000 1.434 131 I HN 0.550 nan 8.210 nan 0.000 0.487 132 K N 5.323 125.729 120.400 0.010 0.000 2.057 132 K HA -0.077 4.243 4.320 0.000 0.000 0.207 132 K C -0.574 176.120 176.600 0.156 0.000 1.049 132 K CA 1.704 58.033 56.287 0.070 0.000 0.931 132 K CB -0.848 31.699 32.500 0.079 0.000 0.714 132 K HN 0.366 nan 8.250 nan 0.000 0.440 133 P HA -0.151 nan 4.420 nan 0.000 0.215 133 P C 1.002 178.619 177.300 0.528 0.000 1.153 133 P CA 1.110 64.414 63.100 0.340 0.000 0.853 133 P CB -0.207 31.679 31.700 0.309 0.000 0.788 134 W N 0.836 122.209 121.300 0.121 0.000 2.358 134 W HA -0.057 4.604 4.660 0.000 0.000 0.303 134 W C 2.172 178.615 176.519 -0.126 0.000 1.208 134 W CA 1.033 58.339 57.345 -0.065 0.000 1.274 134 W CB -1.406 27.954 29.460 -0.167 0.000 1.138 134 W HN 0.029 nan 8.180 nan 0.000 0.515 135 K N -0.181 120.277 120.400 0.096 0.000 2.097 135 K HA -0.050 4.270 4.320 0.000 0.000 0.206 135 K C 2.259 178.954 176.600 0.159 0.000 1.049 135 K CA 1.544 57.787 56.287 -0.073 0.000 0.933 135 K CB -0.586 31.811 32.500 -0.172 0.000 0.717 135 K HN 0.033 nan 8.250 nan 0.000 0.442 136 A N 0.746 123.715 122.820 0.249 0.000 1.930 136 A HA -0.187 4.133 4.320 0.000 0.000 0.217 136 A C 2.062 179.894 177.584 0.413 0.000 1.175 136 A CA 1.131 53.371 52.037 0.339 0.000 0.627 136 A CB -0.685 18.560 19.000 0.408 0.000 0.815 136 A HN 0.437 nan 8.150 nan 0.000 0.443 137 Y N 0.777 121.226 120.300 0.248 0.000 2.145 137 Y HA -0.219 4.332 4.550 0.000 0.000 0.286 137 Y C 2.468 178.394 175.900 0.043 0.000 1.145 137 Y CA 2.056 60.215 58.100 0.097 0.000 1.148 137 Y CB -0.069 38.272 38.460 -0.197 0.000 0.981 137 Y HN 0.190 nan 8.280 nan 0.000 0.507 138 R N 0.471 120.976 120.500 0.008 0.000 2.092 138 R HA -0.127 4.213 4.340 0.000 0.000 0.231 138 R C 1.623 177.907 176.300 -0.026 0.000 1.119 138 R CA 1.454 57.526 56.100 -0.047 0.000 0.970 138 R CB -0.893 29.537 30.300 0.216 0.000 0.864 138 R HN 0.471 nan 8.270 nan 0.000 0.440 139 D N 0.029 120.504 120.400 0.125 0.000 2.097 139 D HA -0.172 4.469 4.640 0.000 0.000 0.195 139 D C 1.857 178.195 176.300 0.063 0.000 0.989 139 D CA 1.078 55.145 54.000 0.111 0.000 0.827 139 D CB -0.615 40.293 40.800 0.180 0.000 0.966 139 D HN 0.430 nan 8.370 nan 0.000 0.456 140 H N 0.632 119.690 119.070 -0.020 0.000 2.352 140 H HA -0.039 4.518 4.556 0.000 0.000 0.299 140 H C 0.947 176.181 175.328 -0.156 0.000 1.097 140 H CA 1.043 57.078 56.048 -0.021 0.000 1.311 140 H CB 0.418 30.254 29.762 0.123 0.000 1.377 140 H HN -0.097 nan 8.280 nan 0.000 0.504 141 R N 0.665 120.901 120.500 -0.440 0.000 2.427 141 R HA -0.007 4.333 4.340 0.000 0.000 0.262 141 R C 0.273 176.381 176.300 -0.320 0.000 0.943 141 R CA 0.044 55.850 56.100 -0.490 0.000 1.081 141 R CB -0.809 29.083 30.300 -0.679 0.000 1.166 141 R HN 0.392 nan 8.270 nan 0.000 0.534 142 N N 1.767 120.335 118.700 -0.219 0.000 2.708 142 N HA -0.181 4.559 4.740 0.000 0.000 0.249 142 N C -0.713 174.702 175.510 -0.159 0.000 1.097 142 N CA 0.684 53.645 53.050 -0.148 0.000 0.710 142 N CB -0.313 38.104 38.487 -0.117 0.000 1.032 142 N HN 0.223 nan 8.380 nan 0.000 0.551 143 E N -0.311 119.760 120.200 -0.215 0.000 2.314 143 E HA 0.559 4.909 4.350 0.000 0.000 0.262 143 E C 0.535 177.098 176.600 -0.061 0.000 1.093 143 E CA -0.029 56.250 56.400 -0.202 0.000 0.908 143 E CB 0.857 30.270 29.700 -0.478 0.000 1.091 143 E HN 0.382 nan 8.360 nan 0.000 0.425 144 A N 1.400 124.231 122.820 0.020 0.000 2.272 144 A HA 0.365 4.685 4.320 0.000 0.000 0.275 144 A C -0.739 176.999 177.584 0.256 0.000 1.096 144 A CA -0.295 51.776 52.037 0.056 0.000 0.822 144 A CB 0.186 19.229 19.000 0.072 0.000 1.088 144 A HN 0.415 nan 8.150 nan 0.000 0.495 145 Y N -0.393 119.958 120.300 0.085 0.000 2.320 145 Y HA 0.526 5.076 4.550 0.000 0.000 0.324 145 Y C 1.096 177.070 175.900 0.123 0.000 1.190 145 Y CA -0.827 57.337 58.100 0.106 0.000 1.215 145 Y CB 0.874 39.399 38.460 0.109 0.000 1.221 145 Y HN 0.819 nan 8.280 nan 0.000 0.486 146 G N 1.269 110.241 108.800 0.287 0.000 2.557 146 G HA2 0.380 4.340 3.960 0.000 0.000 0.302 146 G HA3 0.380 4.340 3.960 0.000 0.000 0.302 146 G C 0.748 175.771 174.900 0.204 0.000 1.311 146 G CA -0.755 44.459 45.100 0.190 0.000 1.030 146 G HN 0.708 nan 8.290 nan 0.000 0.509 147 L N -0.558 120.750 121.223 0.142 0.000 2.127 147 L HA -0.139 4.202 4.340 0.000 0.000 0.211 147 L C 3.003 180.045 176.870 0.288 0.000 1.089 147 L CA 1.218 56.192 54.840 0.224 0.000 0.757 147 L CB -0.200 41.932 42.059 0.122 0.000 0.899 147 L HN 0.501 nan 8.230 nan 0.000 0.434 148 M N -0.621 119.112 119.600 0.222 0.000 2.374 148 M HA -0.136 4.344 4.480 0.000 0.000 0.264 148 M C 1.893 178.274 176.300 0.136 0.000 1.067 148 M CA 1.490 56.906 55.300 0.193 0.000 1.103 148 M CB 0.007 32.760 32.600 0.254 0.000 1.402 148 M HN 0.378 nan 8.290 nan 0.000 0.444 149 I N -3.885 116.776 120.570 0.151 0.000 4.403 149 I HA 0.168 4.338 4.170 0.000 0.000 0.331 149 I C 0.222 176.408 176.117 0.114 0.000 1.327 149 I CA -0.530 60.795 61.300 0.041 0.000 1.175 149 I CB 0.219 38.154 38.000 -0.108 0.000 1.165 149 I HN -0.113 nan 8.210 nan 0.000 0.413 150 L N 2.665 124.053 121.223 0.275 0.000 2.499 150 L HA 0.236 4.576 4.340 0.000 0.000 0.281 150 L C 0.419 177.451 176.870 0.270 0.000 1.234 150 L CA 1.181 56.240 54.840 0.365 0.000 0.839 150 L CB -0.194 42.113 42.059 0.414 0.000 1.104 150 L HN 0.311 nan 8.230 nan 0.000 0.500 151 E N 0.238 120.586 120.200 0.247 0.000 2.445 151 E HA 0.592 4.943 4.350 0.000 0.000 0.273 151 E C 0.211 176.897 176.600 0.143 0.000 0.961 151 E CA -0.076 56.405 56.400 0.135 0.000 0.807 151 E CB 1.192 30.945 29.700 0.089 0.000 1.362 151 E HN 0.674 nan 8.360 nan 0.000 0.453 152 G N 1.635 110.475 108.800 0.067 0.000 2.581 152 G HA2 -0.384 3.576 3.960 0.000 0.000 0.291 152 G HA3 -0.384 3.576 3.960 0.000 0.000 0.291 152 G C 0.831 175.465 174.900 -0.443 0.000 1.277 152 G CA 0.946 45.981 45.100 -0.107 0.000 0.959 152 G HN 0.633 nan 8.290 nan 0.000 0.554 153 Q N -0.141 119.384 119.800 -0.458 0.000 2.364 153 Q HA -0.035 4.305 4.340 0.000 0.000 0.207 153 Q C 1.972 177.920 176.000 -0.086 0.000 0.970 153 Q CA 2.108 57.726 55.803 -0.309 0.000 0.888 153 Q CB -0.097 28.577 28.738 -0.106 0.000 0.951 153 Q HN 0.687 nan 8.270 nan 0.000 0.469 154 E N 0.930 121.121 120.200 -0.014 0.000 2.072 154 E HA -0.154 4.196 4.350 0.000 0.000 0.191 154 E C 1.306 177.965 176.600 0.099 0.000 0.985 154 E CA 1.510 57.936 56.400 0.043 0.000 0.801 154 E CB -0.568 29.171 29.700 0.066 0.000 0.750 154 E HN 0.614 nan 8.360 nan 0.000 0.452 155 W N 1.527 122.810 121.300 -0.029 0.000 2.358 155 W HA -0.237 4.423 4.660 0.000 0.000 0.303 155 W C 2.321 178.855 176.519 0.026 0.000 1.208 155 W CA 1.804 59.160 57.345 0.019 0.000 1.274 155 W CB -0.247 29.233 29.460 0.035 0.000 1.138 155 W HN 0.063 nan 8.180 nan 0.000 0.515 156 Q N 1.007 120.763 119.800 -0.073 0.000 2.084 156 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 156 Q C 2.413 178.258 176.000 -0.258 0.000 0.978 156 Q CA 2.538 58.176 55.803 -0.275 0.000 0.844 156 Q CB -0.671 28.098 28.738 0.052 0.000 0.898 156 Q HN 0.422 nan 8.270 nan 0.000 0.426 157 R N -0.948 119.474 120.500 -0.130 0.000 2.094 157 R HA -0.142 4.198 4.340 0.000 0.000 0.239 157 R C 2.021 178.273 176.300 -0.080 0.000 1.137 157 R CA 1.952 58.003 56.100 -0.082 0.000 0.943 157 R CB -0.418 29.859 30.300 -0.039 0.000 0.850 157 R HN 0.260 nan 8.270 nan 0.000 0.433 158 V N 0.860 120.730 119.914 -0.072 0.000 2.379 158 V HA -0.176 3.945 4.120 0.000 0.000 0.245 158 V C 2.484 178.585 176.094 0.011 0.000 1.044 158 V CA 1.982 64.303 62.300 0.035 0.000 1.036 158 V CB -0.603 31.263 31.823 0.071 0.000 0.664 158 V HN 0.358 nan 8.190 nan 0.000 0.453 159 R N 0.896 121.214 120.500 -0.303 0.000 2.080 159 R HA -0.171 4.169 4.340 0.000 0.000 0.236 159 R C 2.614 178.808 176.300 -0.177 0.000 1.137 159 R CA 2.202 58.072 56.100 -0.383 0.000 0.943 159 R CB -1.057 28.598 30.300 -1.076 0.000 0.846 159 R HN 0.454 nan 8.270 nan 0.000 0.431 160 S N -0.499 115.079 115.700 -0.202 0.000 2.370 160 S HA -0.143 4.327 4.470 0.000 0.000 0.226 160 S C 2.010 176.581 174.600 -0.049 0.000 1.033 160 S CA 1.381 59.519 58.200 -0.103 0.000 1.011 160 S CB -0.528 62.614 63.200 -0.095 0.000 0.852 160 S HN 0.527 nan 8.310 nan 0.000 0.457 161 A N 0.010 122.809 122.820 -0.036 0.000 1.902 161 A HA 0.069 4.389 4.320 0.000 0.000 0.217 161 A C 1.904 179.415 177.584 -0.120 0.000 1.181 161 A CA 1.472 53.461 52.037 -0.081 0.000 0.623 161 A CB -0.925 18.015 19.000 -0.099 0.000 0.818 161 A HN 0.636 nan 8.150 nan 0.000 0.443 162 F N -0.888 119.048 119.950 -0.024 0.000 2.335 162 F HA 0.006 4.533 4.527 0.000 0.000 0.296 162 F C 2.532 178.324 175.800 -0.013 0.000 1.091 162 F CA 1.330 59.339 58.000 0.014 0.000 1.399 162 F CB -0.176 38.835 39.000 0.018 0.000 1.067 162 F HN 0.286 nan 8.300 nan 0.000 0.520 163 Q N 1.018 120.889 119.800 0.119 0.000 2.084 163 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 163 Q C 1.923 177.930 176.000 0.012 0.000 0.978 163 Q CA 1.743 57.575 55.803 0.047 0.000 0.844 163 Q CB -0.061 28.685 28.738 0.014 0.000 0.898 163 Q HN 0.262 nan 8.270 nan 0.000 0.426 164 K N -0.266 120.132 120.400 -0.004 0.000 2.286 164 K HA -0.166 4.155 4.320 0.000 0.000 0.203 164 K C 1.735 178.320 176.600 -0.025 0.000 1.045 164 K CA 1.150 57.425 56.287 -0.019 0.000 0.935 164 K CB 0.093 32.575 32.500 -0.031 0.000 0.737 164 K HN 0.139 nan 8.250 nan 0.000 0.460 165 K N 0.249 120.637 120.400 -0.021 0.000 2.240 165 K HA 0.128 4.448 4.320 0.000 0.000 0.202 165 K C 2.085 178.620 176.600 -0.109 0.000 1.053 165 K CA 0.458 56.714 56.287 -0.052 0.000 0.973 165 K CB -0.023 32.477 32.500 0.000 0.000 0.924 165 K HN 0.086 nan 8.250 nan 0.000 0.477 166 L N 0.503 121.688 121.223 -0.064 0.000 2.313 166 L HA 0.091 4.431 4.340 0.000 0.000 0.214 166 L C 1.523 178.340 176.870 -0.088 0.000 1.119 166 L CA 0.551 55.333 54.840 -0.097 0.000 0.809 166 L CB -0.049 41.993 42.059 -0.028 0.000 0.933 166 L HN 0.063 nan 8.230 nan 0.000 0.449 167 M N -0.536 119.030 119.600 -0.058 0.000 2.484 167 M HA 0.190 4.670 4.480 0.000 0.000 0.307 167 M C -0.221 176.049 176.300 -0.051 0.000 1.149 167 M CA 0.371 55.636 55.300 -0.058 0.000 0.972 167 M CB 0.203 32.781 32.600 -0.037 0.000 1.400 167 M HN -0.059 nan 8.290 nan 0.000 0.508 168 K N 0.795 121.162 120.400 -0.054 0.000 2.367 168 K HA 0.300 4.620 4.320 0.000 0.000 0.263 168 K C -1.880 174.692 176.600 -0.047 0.000 1.000 168 K CA -1.559 54.703 56.287 -0.043 0.000 0.891 168 K CB 2.116 34.595 32.500 -0.035 0.000 1.117 168 K HN -0.191 nan 8.250 nan 0.000 0.443 169 P HA -0.239 nan 4.420 nan 0.000 0.217 169 P C 1.367 178.650 177.300 -0.029 0.000 1.151 169 P CA 1.052 64.132 63.100 -0.032 0.000 0.849 169 P CB 0.041 31.730 31.700 -0.019 0.000 0.787 170 V N -2.215 117.685 119.914 -0.025 0.000 2.407 170 V HA -0.197 3.923 4.120 0.000 0.000 0.248 170 V C 2.172 178.248 176.094 -0.031 0.000 1.055 170 V CA 1.841 64.128 62.300 -0.021 0.000 1.049 170 V CB -1.325 30.489 31.823 -0.015 0.000 0.662 170 V HN 0.025 nan 8.190 nan 0.000 0.455 171 E N 0.432 120.606 120.200 -0.045 0.000 2.112 171 E HA -0.001 4.349 4.350 0.000 0.000 0.190 171 E C 2.162 178.707 176.600 -0.092 0.000 0.979 171 E CA 1.528 57.889 56.400 -0.065 0.000 0.814 171 E CB -0.106 29.549 29.700 -0.076 0.000 0.762 171 E HN 0.721 nan 8.360 nan 0.000 0.460 172 I N 0.675 121.191 120.570 -0.090 0.000 2.252 172 I HA -0.257 3.913 4.170 0.000 0.000 0.245 172 I C 2.602 178.681 176.117 -0.063 0.000 1.102 172 I CA 0.867 62.108 61.300 -0.100 0.000 1.385 172 I CB -0.259 37.686 38.000 -0.091 0.000 1.064 172 I HN 0.044 nan 8.210 nan 0.000 0.414 173 M N 0.377 119.956 119.600 -0.035 0.000 2.144 173 M HA -0.273 4.208 4.480 0.000 0.000 0.260 173 M C 2.084 178.380 176.300 -0.007 0.000 1.067 173 M CA 1.872 57.166 55.300 -0.009 0.000 1.095 173 M CB -0.477 32.122 32.600 -0.001 0.000 1.365 173 M HN 0.126 nan 8.290 nan 0.000 0.406 174 K N -0.100 120.287 120.400 -0.022 0.000 2.360 174 K HA -0.099 4.222 4.320 0.000 0.000 0.201 174 K C 1.374 177.964 176.600 -0.017 0.000 1.046 174 K CA 0.658 56.935 56.287 -0.017 0.000 0.945 174 K CB -0.104 32.380 32.500 -0.026 0.000 0.750 174 K HN 0.165 nan 8.250 nan 0.000 0.464 175 L N 1.915 123.117 121.223 -0.034 0.000 2.552 175 L HA -0.104 4.236 4.340 0.000 0.000 0.227 175 L C 1.613 178.486 176.870 0.004 0.000 1.146 175 L CA 1.433 56.253 54.840 -0.035 0.000 0.858 175 L CB -0.796 41.217 42.059 -0.077 0.000 0.969 175 L HN 0.304 nan 8.230 nan 0.000 0.451 176 D N -0.596 119.821 120.400 0.027 0.000 2.144 176 D HA -0.213 4.428 4.640 0.000 0.000 0.200 176 D C 1.664 178.016 176.300 0.087 0.000 0.978 176 D CA 1.119 55.159 54.000 0.067 0.000 0.833 176 D CB -0.066 40.782 40.800 0.079 0.000 0.961 176 D HN 0.238 nan 8.370 nan 0.000 0.470 177 K N 0.756 121.197 120.400 0.068 0.000 2.009 177 K HA -0.127 4.194 4.320 0.000 0.000 0.210 177 K C 2.337 178.977 176.600 0.067 0.000 1.049 177 K CA 1.155 57.487 56.287 0.075 0.000 0.929 177 K CB -0.128 32.407 32.500 0.058 0.000 0.714 177 K HN 0.174 nan 8.250 nan 0.000 0.440 178 K N 0.871 121.298 120.400 0.044 0.000 2.020 178 K HA -0.146 4.174 4.320 0.000 0.000 0.212 178 K C 2.222 178.840 176.600 0.030 0.000 1.050 178 K CA 1.576 57.882 56.287 0.032 0.000 0.929 178 K CB -0.307 32.201 32.500 0.013 0.000 0.714 178 K HN 0.096 nan 8.250 nan 0.000 0.443 179 I N 1.584 122.177 120.570 0.037 0.000 2.286 179 I HA -0.291 3.879 4.170 0.000 0.000 0.248 179 I C 1.920 178.071 176.117 0.058 0.000 1.115 179 I CA 0.956 62.289 61.300 0.055 0.000 1.392 179 I CB -0.315 37.734 38.000 0.081 0.000 1.065 179 I HN 0.193 nan 8.210 nan 0.000 0.418 180 N N 0.933 119.683 118.700 0.084 0.000 2.188 180 N HA -0.204 4.537 4.740 0.000 0.000 0.184 180 N C 1.742 177.201 175.510 -0.085 0.000 1.018 180 N CA 1.494 54.587 53.050 0.070 0.000 0.858 180 N CB -0.255 38.408 38.487 0.293 0.000 0.989 180 N HN 0.592 nan 8.380 nan 0.000 0.426 181 E N 0.424 120.620 120.200 -0.006 0.000 2.274 181 E HA -0.052 4.298 4.350 0.000 0.000 0.194 181 E C 1.452 178.028 176.600 -0.040 0.000 0.996 181 E CA 0.733 57.124 56.400 -0.015 0.000 0.840 181 E CB -0.024 29.695 29.700 0.032 0.000 0.772 181 E HN 0.010 nan 8.360 nan 0.000 0.491 182 V N 1.327 121.227 119.914 -0.023 0.000 2.535 182 V HA -0.136 3.984 4.120 0.000 0.000 0.246 182 V C 2.412 178.530 176.094 0.041 0.000 1.045 182 V CA 0.894 63.215 62.300 0.036 0.000 1.058 182 V CB -0.331 31.521 31.823 0.049 0.000 0.689 182 V HN 0.256 nan 8.190 nan 0.000 0.461 183 L N 0.340 121.492 121.223 -0.117 0.000 2.012 183 L HA -0.197 4.143 4.340 0.000 0.000 0.210 183 L C 2.801 179.312 176.870 -0.599 0.000 1.073 183 L CA 1.731 56.339 54.840 -0.388 0.000 0.748 183 L CB -0.796 40.745 42.059 -0.864 0.000 0.891 183 L HN 0.370 nan 8.230 nan 0.000 0.431 184 A N 0.029 122.347 122.820 -0.836 0.000 1.903 184 A HA -0.303 4.017 4.320 0.000 0.000 0.219 184 A C 1.926 179.405 177.584 -0.175 0.000 1.191 184 A CA 2.429 54.141 52.037 -0.542 0.000 0.638 184 A CB -0.687 18.149 19.000 -0.272 0.000 0.823 184 A HN 0.421 nan 8.150 nan 0.000 0.451 185 D N -1.491 118.861 120.400 -0.080 0.000 2.117 185 D HA -0.089 4.551 4.640 0.000 0.000 0.198 185 D C 1.626 177.954 176.300 0.047 0.000 0.982 185 D CA 1.177 55.183 54.000 0.009 0.000 0.828 185 D CB -0.511 40.319 40.800 0.050 0.000 0.967 185 D HN 0.466 nan 8.370 nan 0.000 0.464 186 F N 1.088 121.012 119.950 -0.044 0.000 2.216 186 F HA -0.148 4.379 4.527 0.000 0.000 0.300 186 F C 1.898 177.653 175.800 -0.074 0.000 1.085 186 F CA 0.781 58.763 58.000 -0.029 0.000 1.326 186 F CB -0.141 38.868 39.000 0.016 0.000 1.027 186 F HN -0.138 nan 8.300 nan 0.000 0.497 187 L N 0.900 122.004 121.223 -0.198 0.000 2.093 187 L HA -0.176 4.164 4.340 0.000 0.000 0.208 187 L C 2.611 179.393 176.870 -0.146 0.000 1.085 187 L CA 2.080 56.807 54.840 -0.189 0.000 0.755 187 L CB -1.114 40.959 42.059 0.023 0.000 0.904 187 L HN 0.386 nan 8.230 nan 0.000 0.435 188 E N -0.750 119.393 120.200 -0.095 0.000 2.274 188 E HA -0.251 4.099 4.350 0.000 0.000 0.194 188 E C 2.212 178.752 176.600 -0.099 0.000 0.996 188 E CA 0.709 57.072 56.400 -0.062 0.000 0.840 188 E CB -0.371 29.317 29.700 -0.020 0.000 0.772 188 E HN 0.439 nan 8.360 nan 0.000 0.491 189 R N 0.448 120.850 120.500 -0.163 0.000 2.148 189 R HA 0.030 4.370 4.340 0.000 0.000 0.223 189 R C 2.273 178.408 176.300 -0.275 0.000 1.088 189 R CA 0.847 56.840 56.100 -0.179 0.000 0.985 189 R CB -0.070 30.149 30.300 -0.136 0.000 0.880 189 R HN 0.190 nan 8.270 nan 0.000 0.451 190 M N 1.182 120.523 119.600 -0.432 0.000 2.067 190 M HA -0.185 4.296 4.480 0.000 0.000 0.260 190 M C 1.415 177.562 176.300 -0.255 0.000 1.069 190 M CA 2.221 57.235 55.300 -0.477 0.000 1.117 190 M CB -0.297 31.932 32.600 -0.619 0.000 1.334 190 M HN 0.199 nan 8.290 nan 0.000 0.407 191 D N -0.778 119.567 120.400 -0.091 0.000 2.348 191 D HA -0.167 4.473 4.640 0.000 0.000 0.216 191 D C 1.590 177.870 176.300 -0.033 0.000 0.970 191 D CA 0.854 54.854 54.000 -0.000 0.000 0.889 191 D CB -0.335 40.518 40.800 0.088 0.000 0.912 191 D HN 0.279 nan 8.370 nan 0.000 0.524 192 E N 0.323 120.483 120.200 -0.066 0.000 2.076 192 E HA 0.030 4.380 4.350 0.000 0.000 0.190 192 E C 1.729 178.294 176.600 -0.058 0.000 0.979 192 E CA 0.753 57.121 56.400 -0.053 0.000 0.807 192 E CB -0.224 29.443 29.700 -0.056 0.000 0.761 192 E HN 0.385 nan 8.360 nan 0.000 0.454 193 L N -0.251 120.917 121.223 -0.092 0.000 2.477 193 L HA 0.160 4.500 4.340 0.000 0.000 0.220 193 L C 0.544 177.370 176.870 -0.074 0.000 1.106 193 L CA -0.380 54.411 54.840 -0.082 0.000 0.851 193 L CB 0.195 42.194 42.059 -0.101 0.000 0.994 193 L HN 0.071 nan 8.230 nan 0.000 0.462 194 C N 0.908 120.156 119.300 -0.087 0.000 2.641 194 C HA -0.039 4.421 4.460 0.000 0.000 0.412 194 C C 0.948 175.929 174.990 -0.015 0.000 1.312 194 C CA -0.477 58.509 59.018 -0.054 0.000 1.838 194 C CB -0.179 27.536 27.740 -0.042 0.000 2.682 194 C HN 0.284 nan 8.230 nan 0.000 0.627 195 D N 0.998 121.401 120.400 0.004 0.000 2.411 195 D HA 0.155 4.796 4.640 0.000 0.000 0.251 195 D C 1.080 177.389 176.300 0.016 0.000 1.201 195 D CA -0.288 53.717 54.000 0.009 0.000 0.996 195 D CB 0.499 41.307 40.800 0.014 0.000 1.101 195 D HN 0.589 nan 8.370 nan 0.000 0.504 196 E N 0.027 120.234 120.200 0.013 0.000 2.160 196 E HA -0.162 4.188 4.350 0.000 0.000 0.195 196 E C 1.544 178.156 176.600 0.020 0.000 0.991 196 E CA 1.275 57.685 56.400 0.016 0.000 0.810 196 E CB -0.104 29.603 29.700 0.011 0.000 0.742 196 E HN 0.300 nan 8.360 nan 0.000 0.466 197 R N -0.587 119.923 120.500 0.018 0.000 2.297 197 R HA 0.235 4.575 4.340 0.000 0.000 0.197 197 R C 1.026 177.341 176.300 0.024 0.000 0.943 197 R CA 0.556 56.666 56.100 0.016 0.000 1.038 197 R CB 0.326 30.631 30.300 0.009 0.000 0.957 197 R HN 0.317 nan 8.270 nan 0.000 0.484 198 G N 1.397 110.220 108.800 0.037 0.000 2.176 198 G HA2 -0.278 3.682 3.960 0.000 0.000 0.232 198 G HA3 -0.278 3.682 3.960 0.000 0.000 0.232 198 G C -0.076 174.883 174.900 0.098 0.000 0.986 198 G CA -0.379 44.760 45.100 0.064 0.000 0.643 198 G HN 0.171 nan 8.290 nan 0.000 0.522 199 R N 0.004 120.541 120.500 0.060 0.000 2.491 199 R HA 0.632 4.972 4.340 0.000 0.000 0.283 199 R C 0.582 176.923 176.300 0.068 0.000 1.072 199 R CA 0.050 56.193 56.100 0.071 0.000 1.048 199 R CB 0.433 30.752 30.300 0.033 0.000 0.983 199 R HN 0.332 nan 8.270 nan 0.000 0.450 200 I N 6.000 126.629 120.570 0.099 0.000 2.330 200 I HA 0.304 4.474 4.170 0.000 0.000 0.289 200 I C -1.872 174.268 176.117 0.039 0.000 1.001 200 I CA -2.235 59.084 61.300 0.031 0.000 1.193 200 I CB 1.717 39.704 38.000 -0.021 0.000 1.345 200 I HN 0.412 nan 8.210 nan 0.000 0.461 201 P HA 0.172 nan 4.420 nan 0.000 0.278 201 P C -0.667 176.644 177.300 0.018 0.000 1.238 201 P CA -0.016 63.093 63.100 0.016 0.000 0.794 201 P CB 0.634 32.337 31.700 0.005 0.000 0.955 202 D N -0.260 120.154 120.400 0.024 0.000 2.689 202 D HA -0.167 4.473 4.640 0.000 0.000 0.237 202 D C 0.935 177.266 176.300 0.051 0.000 1.148 202 D CA 0.401 54.419 54.000 0.031 0.000 0.656 202 D CB -1.257 39.550 40.800 0.011 0.000 1.050 202 D HN 0.269 nan 8.370 nan 0.000 0.426 203 L N -0.186 121.080 121.223 0.070 0.000 1.989 203 L HA -0.200 4.140 4.340 0.000 0.000 0.211 203 L C 2.087 179.031 176.870 0.124 0.000 1.071 203 L CA 1.888 56.788 54.840 0.100 0.000 0.749 203 L CB -0.615 41.517 42.059 0.121 0.000 0.890 203 L HN 0.384 nan 8.230 nan 0.000 0.431 204 Y N -0.238 120.042 120.300 -0.033 0.000 2.151 204 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 204 Y C 2.996 178.876 175.900 -0.033 0.000 1.166 204 Y CA 1.717 59.783 58.100 -0.057 0.000 1.163 204 Y CB -0.880 37.520 38.460 -0.099 0.000 0.974 204 Y HN 0.412 nan 8.280 nan 0.000 0.511 205 S N -0.383 115.280 115.700 -0.061 0.000 2.370 205 S HA -0.194 4.276 4.470 0.000 0.000 0.226 205 S C 1.960 176.501 174.600 -0.098 0.000 1.033 205 S CA 1.651 59.772 58.200 -0.132 0.000 1.011 205 S CB -0.288 62.879 63.200 -0.054 0.000 0.852 205 S HN 0.563 nan 8.310 nan 0.000 0.457 206 E N 0.619 120.819 120.200 0.001 0.000 2.152 206 E HA -0.033 4.317 4.350 0.000 0.000 0.192 206 E C 2.069 178.731 176.600 0.102 0.000 0.983 206 E CA 0.530 56.993 56.400 0.106 0.000 0.818 206 E CB -0.366 29.442 29.700 0.181 0.000 0.758 206 E HN 0.389 nan 8.360 nan 0.000 0.467 207 L N 1.855 123.094 121.223 0.026 0.000 2.093 207 L HA -0.118 4.222 4.340 0.000 0.000 0.208 207 L C 1.896 178.744 176.870 -0.037 0.000 1.085 207 L CA 1.291 56.115 54.840 -0.026 0.000 0.755 207 L CB -1.296 40.783 42.059 0.034 0.000 0.904 207 L HN 0.153 nan 8.230 nan 0.000 0.435 208 N N -0.134 118.460 118.700 -0.177 0.000 2.166 208 N HA -0.185 4.555 4.740 0.000 0.000 0.186 208 N C 1.730 177.153 175.510 -0.145 0.000 1.019 208 N CA 1.032 53.952 53.050 -0.217 0.000 0.856 208 N CB 0.087 38.363 38.487 -0.352 0.000 0.993 208 N HN 0.416 nan 8.380 nan 0.000 0.426 209 K N 0.119 120.453 120.400 -0.110 0.000 2.026 209 K HA -0.185 4.135 4.320 0.000 0.000 0.208 209 K C 1.877 178.455 176.600 -0.037 0.000 1.048 209 K CA 1.264 57.512 56.287 -0.066 0.000 0.929 209 K CB -0.286 32.208 32.500 -0.010 0.000 0.713 209 K HN 0.267 nan 8.250 nan 0.000 0.439 210 W N 1.572 122.692 121.300 -0.299 0.000 2.333 210 W HA -0.231 4.429 4.660 0.000 0.000 0.316 210 W C 2.388 178.745 176.519 -0.269 0.000 1.215 210 W CA 1.858 58.924 57.345 -0.464 0.000 1.278 210 W CB -0.801 27.940 29.460 -1.198 0.000 1.154 210 W HN -0.063 nan 8.180 nan 0.000 0.486 211 S N -0.327 114.971 115.700 -0.669 0.000 2.359 211 S HA -0.265 4.206 4.470 0.000 0.000 0.224 211 S C 1.906 176.151 174.600 -0.591 0.000 1.035 211 S CA 1.618 59.263 58.200 -0.926 0.000 1.018 211 S CB -1.031 61.919 63.200 -0.416 0.000 0.876 211 S HN 0.370 nan 8.310 nan 0.000 0.448 212 F N 2.049 121.716 119.950 -0.471 0.000 2.046 212 F HA -0.135 4.392 4.527 0.000 0.000 0.297 212 F C 2.373 177.946 175.800 -0.378 0.000 1.123 212 F CA 2.313 60.080 58.000 -0.389 0.000 1.199 212 F CB -0.622 38.184 39.000 -0.323 0.000 0.972 212 F HN 0.239 nan 8.300 nan 0.000 0.474 213 E N -0.186 119.990 120.200 -0.039 0.000 2.070 213 E HA -0.248 4.102 4.350 0.000 0.000 0.197 213 E C 2.385 178.852 176.600 -0.221 0.000 1.004 213 E CA 1.768 58.136 56.400 -0.053 0.000 0.805 213 E CB -0.612 29.109 29.700 0.035 0.000 0.744 213 E HN 0.345 nan 8.360 nan 0.000 0.451 214 S N -0.843 114.600 115.700 -0.428 0.000 2.355 214 S HA -0.076 4.394 4.470 0.000 0.000 0.222 214 S C 1.913 176.298 174.600 -0.358 0.000 1.031 214 S CA 1.072 59.017 58.200 -0.425 0.000 0.993 214 S CB -0.290 62.473 63.200 -0.728 0.000 0.859 214 S HN 0.375 nan 8.310 nan 0.000 0.453 215 I N 1.177 121.479 120.570 -0.447 0.000 2.439 215 I HA -0.099 4.071 4.170 0.000 0.000 0.251 215 I C 2.108 177.993 176.117 -0.387 0.000 1.139 215 I CA 0.840 61.905 61.300 -0.391 0.000 1.438 215 I CB -0.921 36.837 38.000 -0.403 0.000 1.085 215 I HN 0.430 nan 8.210 nan 0.000 0.427 216 C N 0.349 119.379 119.300 -0.449 0.000 2.435 216 C HA -0.128 4.332 4.460 0.000 0.000 0.279 216 C C 2.724 177.712 174.990 -0.003 0.000 1.321 216 C CA 0.338 59.176 59.018 -0.300 0.000 1.752 216 C CB -1.000 26.335 27.740 -0.675 0.000 1.959 216 C HN 0.462 nan 8.230 nan 0.000 0.500 217 L N 0.321 121.528 121.223 -0.027 0.000 2.093 217 L HA -0.093 4.247 4.340 0.000 0.000 0.208 217 L C 2.488 179.365 176.870 0.012 0.000 1.085 217 L CA 1.481 56.351 54.840 0.049 0.000 0.755 217 L CB -0.322 41.751 42.059 0.024 0.000 0.904 217 L HN 0.194 nan 8.230 nan 0.000 0.435 218 V N 0.177 120.049 119.914 -0.070 0.000 2.358 218 V HA -0.285 3.836 4.120 0.000 0.000 0.246 218 V C 2.304 178.404 176.094 0.012 0.000 1.047 218 V CA 1.557 63.822 62.300 -0.057 0.000 1.035 218 V CB -0.199 31.541 31.823 -0.138 0.000 0.658 218 V HN 0.380 nan 8.190 nan 0.000 0.452 219 L N -1.944 119.185 121.223 -0.156 0.000 2.202 219 L HA 0.018 4.358 4.340 0.000 0.000 0.205 219 L C 1.878 178.587 176.870 -0.268 0.000 1.083 219 L CA 1.299 55.975 54.840 -0.273 0.000 0.790 219 L CB -0.213 41.364 42.059 -0.804 0.000 0.942 219 L HN 0.339 nan 8.230 nan 0.000 0.452 220 Y N -1.143 119.222 120.300 0.109 0.000 2.531 220 Y HA 0.199 4.750 4.550 0.000 0.000 0.249 220 Y C 0.228 176.199 175.900 0.117 0.000 1.168 220 Y CA -0.692 57.482 58.100 0.122 0.000 1.226 220 Y CB 0.263 38.845 38.460 0.203 0.000 1.177 220 Y HN 0.037 nan 8.280 nan 0.000 0.527 221 E N 2.388 122.714 120.200 0.210 0.000 2.149 221 E HA -0.273 4.077 4.350 0.000 0.000 0.191 221 E C -0.204 176.497 176.600 0.168 0.000 1.384 221 E CA 0.824 57.325 56.400 0.168 0.000 0.698 221 E CB -0.824 28.975 29.700 0.165 0.000 1.086 221 E HN 0.483 nan 8.360 nan 0.000 0.338 222 K N 0.878 121.401 120.400 0.206 0.000 2.570 222 K HA 0.235 4.555 4.320 0.000 0.000 0.256 222 K C -1.057 175.691 176.600 0.246 0.000 0.939 222 K CA -0.841 55.539 56.287 0.154 0.000 0.833 222 K CB 1.254 33.798 32.500 0.073 0.000 1.318 222 K HN -0.098 nan 8.250 nan 0.000 0.433 223 R N 3.739 124.331 120.500 0.152 0.000 2.265 223 R HA 0.204 4.545 4.340 0.000 0.000 0.314 223 R C 0.315 176.737 176.300 0.203 0.000 1.053 223 R CA -0.190 56.035 56.100 0.209 0.000 0.931 223 R CB 0.094 30.467 30.300 0.121 0.000 1.024 223 R HN 0.572 nan 8.270 nan 0.000 0.457 224 F N 0.364 120.377 119.950 0.106 0.000 2.743 224 F HA 0.138 4.665 4.527 0.000 0.000 0.297 224 F C 1.682 177.543 175.800 0.102 0.000 1.131 224 F CA 0.645 58.728 58.000 0.138 0.000 1.426 224 F CB 0.128 39.306 39.000 0.296 0.000 1.116 224 F HN 0.860 nan 8.300 nan 0.000 0.583 225 G N 0.705 109.648 108.800 0.239 0.000 2.212 225 G HA2 -0.273 3.687 3.960 0.000 0.000 0.255 225 G HA3 -0.273 3.687 3.960 0.000 0.000 0.255 225 G C 0.953 175.928 174.900 0.125 0.000 1.062 225 G CA 0.288 45.471 45.100 0.138 0.000 0.815 225 G HN 0.413 nan 8.290 nan 0.000 0.497 226 L N -1.039 120.275 121.223 0.151 0.000 2.418 226 L HA 0.225 4.565 4.340 0.000 0.000 0.218 226 L C 2.468 179.389 176.870 0.084 0.000 1.125 226 L CA 0.731 55.623 54.840 0.087 0.000 0.835 226 L CB -0.063 42.030 42.059 0.058 0.000 0.953 226 L HN 0.428 nan 8.230 nan 0.000 0.454 227 L N -1.139 120.151 121.223 0.112 0.000 2.585 227 L HA 0.088 4.428 4.340 0.000 0.000 0.226 227 L C -0.032 176.883 176.870 0.075 0.000 1.113 227 L CA 0.037 54.950 54.840 0.123 0.000 0.876 227 L CB 0.156 42.320 42.059 0.175 0.000 1.072 227 L HN 0.177 nan 8.230 nan 0.000 0.468 228 Q N 0.964 120.799 119.800 0.059 0.000 2.357 228 Q HA 0.267 4.607 4.340 0.000 0.000 0.266 228 Q C -0.411 175.605 176.000 0.025 0.000 1.021 228 Q CA -0.255 55.569 55.803 0.036 0.000 0.784 228 Q CB 1.980 30.738 28.738 0.033 0.000 1.243 228 Q HN -0.058 nan 8.270 nan 0.000 0.465 229 K N 2.235 122.644 120.400 0.015 0.000 2.561 229 K HA -0.177 4.143 4.320 0.000 0.000 0.280 229 K C -0.159 176.444 176.600 0.006 0.000 0.975 229 K CA 1.208 57.499 56.287 0.006 0.000 1.024 229 K CB 0.294 32.794 32.500 -0.000 0.000 0.883 229 K HN 0.880 nan 8.250 nan 0.000 0.496 230 E N -0.417 119.784 120.200 0.003 0.000 3.899 230 E HA -0.226 4.124 4.350 0.000 0.000 0.148 230 E C 0.736 177.338 176.600 0.003 0.000 0.913 230 E CA 1.570 57.971 56.400 0.001 0.000 2.802 230 E CB -1.399 28.302 29.700 0.002 0.000 1.466 230 E HN 0.885 nan 8.360 nan 0.000 0.652 231 T N -0.810 113.750 114.554 0.010 0.000 3.129 231 T HA 0.124 4.474 4.350 0.000 0.000 0.251 231 T C 1.300 176.014 174.700 0.023 0.000 1.117 231 T CA 1.153 63.262 62.100 0.015 0.000 1.034 231 T CB 0.285 69.166 68.868 0.023 0.000 0.968 231 T HN 0.288 nan 8.240 nan 0.000 0.526 232 E N 1.242 121.452 120.200 0.017 0.000 2.150 232 E HA -0.148 4.202 4.350 0.000 0.000 0.193 232 E C 1.577 178.178 176.600 0.002 0.000 0.985 232 E CA 0.917 57.324 56.400 0.012 0.000 0.814 232 E CB 0.002 29.701 29.700 -0.000 0.000 0.752 232 E HN 0.462 nan 8.360 nan 0.000 0.466 233 E N 0.239 120.438 120.200 -0.002 0.000 2.502 233 E HA -0.049 4.301 4.350 0.000 0.000 0.194 233 E C 1.073 177.673 176.600 -0.001 0.000 1.062 233 E CA 0.331 56.726 56.400 -0.008 0.000 0.867 233 E CB 0.225 29.918 29.700 -0.012 0.000 0.888 233 E HN 0.334 nan 8.360 nan 0.000 0.510 234 E N -0.368 119.838 120.200 0.010 0.000 2.299 234 E HA 0.060 4.410 4.350 0.000 0.000 0.193 234 E C 1.095 177.721 176.600 0.042 0.000 0.998 234 E CA 0.662 57.066 56.400 0.006 0.000 0.851 234 E CB 0.254 29.944 29.700 -0.017 0.000 0.795 234 E HN 0.167 nan 8.360 nan 0.000 0.492 235 A N 0.545 123.426 122.820 0.101 0.000 2.465 235 A HA 0.127 4.447 4.320 0.000 0.000 0.255 235 A C 1.619 179.266 177.584 0.104 0.000 1.274 235 A CA -0.194 51.974 52.037 0.218 0.000 0.920 235 A CB -0.017 19.236 19.000 0.423 0.000 1.033 235 A HN 0.126 nan 8.150 nan 0.000 0.516 236 L N 0.603 121.843 121.223 0.028 0.000 1.994 236 L HA -0.150 4.190 4.340 0.000 0.000 0.208 236 L C 2.859 179.721 176.870 -0.014 0.000 1.071 236 L CA 2.955 57.779 54.840 -0.027 0.000 0.745 236 L CB -0.695 41.346 42.059 -0.030 0.000 0.892 236 L HN 0.552 nan 8.230 nan 0.000 0.431 237 T N -3.215 111.354 114.554 0.025 0.000 2.833 237 T HA -0.244 4.106 4.350 0.000 0.000 0.269 237 T C 1.857 176.609 174.700 0.086 0.000 1.054 237 T CA 1.353 63.471 62.100 0.029 0.000 1.135 237 T CB -0.893 67.989 68.868 0.023 0.000 0.869 237 T HN 0.275 nan 8.240 nan 0.000 0.466 238 F N 2.037 121.955 119.950 -0.054 0.000 2.084 238 F HA 0.230 4.757 4.527 0.000 0.000 0.296 238 F C 2.000 177.741 175.800 -0.098 0.000 1.111 238 F CA -0.064 57.908 58.000 -0.046 0.000 1.224 238 F CB -0.738 38.300 39.000 0.063 0.000 0.991 238 F HN 0.134 nan 8.300 nan 0.000 0.471 239 I N -0.312 120.113 120.570 -0.242 0.000 2.226 239 I HA -0.323 3.847 4.170 0.000 0.000 0.245 239 I C 2.172 178.111 176.117 -0.297 0.000 1.100 239 I CA 1.765 62.803 61.300 -0.435 0.000 1.374 239 I CB -0.759 36.951 38.000 -0.483 0.000 1.057 239 I HN 0.120 nan 8.210 nan 0.000 0.413 240 T N 0.717 115.160 114.554 -0.185 0.000 2.746 240 T HA -0.179 4.172 4.350 0.000 0.000 0.267 240 T C 2.070 176.676 174.700 -0.157 0.000 1.039 240 T CA 1.384 63.397 62.100 -0.145 0.000 1.142 240 T CB -0.404 68.409 68.868 -0.092 0.000 0.866 240 T HN 0.477 nan 8.240 nan 0.000 0.444 241 A N 1.141 123.869 122.820 -0.153 0.000 1.933 241 A HA -0.026 4.294 4.320 0.000 0.000 0.218 241 A C 2.290 179.689 177.584 -0.309 0.000 1.175 241 A CA 1.184 53.108 52.037 -0.188 0.000 0.628 241 A CB -0.795 18.133 19.000 -0.120 0.000 0.814 241 A HN 0.545 nan 8.150 nan 0.000 0.444 242 I N -1.027 119.326 120.570 -0.363 0.000 2.202 242 I HA -0.247 3.923 4.170 0.000 0.000 0.242 242 I C 2.488 178.438 176.117 -0.279 0.000 1.091 242 I CA 1.624 62.678 61.300 -0.409 0.000 1.368 242 I CB -0.264 37.466 38.000 -0.450 0.000 1.058 242 I HN 0.161 nan 8.210 nan 0.000 0.410 243 K N 0.657 120.924 120.400 -0.222 0.000 2.009 243 K HA -0.152 4.168 4.320 0.000 0.000 0.210 243 K C 2.104 178.638 176.600 -0.110 0.000 1.049 243 K CA 2.045 58.245 56.287 -0.145 0.000 0.929 243 K CB -0.615 31.807 32.500 -0.131 0.000 0.714 243 K HN 0.231 nan 8.250 nan 0.000 0.440 244 T N 1.155 115.634 114.554 -0.126 0.000 2.720 244 T HA -0.181 4.169 4.350 0.000 0.000 0.268 244 T C 1.597 176.252 174.700 -0.075 0.000 1.037 244 T CA 1.469 63.515 62.100 -0.090 0.000 1.144 244 T CB -0.164 68.645 68.868 -0.097 0.000 0.864 244 T HN 0.186 nan 8.240 nan 0.000 0.444 245 M N 0.712 120.198 119.600 -0.190 0.000 2.086 245 M HA -0.063 4.417 4.480 0.000 0.000 0.261 245 M C 1.986 178.362 176.300 0.127 0.000 1.067 245 M CA 1.728 56.900 55.300 -0.215 0.000 1.116 245 M CB -0.671 31.468 32.600 -0.769 0.000 1.348 245 M HN 0.159 nan 8.290 nan 0.000 0.407 246 M N 0.306 119.954 119.600 0.080 0.000 2.149 246 M HA -0.131 4.349 4.480 0.000 0.000 0.261 246 M C 2.402 178.798 176.300 0.160 0.000 1.064 246 M CA 2.017 57.470 55.300 0.255 0.000 1.102 246 M CB -1.826 30.840 32.600 0.111 0.000 1.369 246 M HN 0.548 nan 8.290 nan 0.000 0.408 247 S N -1.164 114.573 115.700 0.062 0.000 2.470 247 S HA -0.043 4.428 4.470 0.000 0.000 0.225 247 S C 1.807 176.409 174.600 0.003 0.000 1.006 247 S CA 1.223 59.425 58.200 0.003 0.000 0.934 247 S CB -0.599 62.594 63.200 -0.011 0.000 0.778 247 S HN 0.580 nan 8.310 nan 0.000 0.517 248 T N -0.814 113.792 114.554 0.087 0.000 3.040 248 T HA 0.179 4.529 4.350 0.000 0.000 0.252 248 T C 1.538 176.297 174.700 0.100 0.000 1.064 248 T CA 0.321 62.478 62.100 0.094 0.000 1.110 248 T CB -0.797 68.162 68.868 0.150 0.000 0.921 248 T HN 0.513 nan 8.240 nan 0.000 0.480 249 F N 2.455 122.511 119.950 0.177 0.000 2.234 249 F HA 0.315 4.842 4.527 0.000 0.000 0.299 249 F C 2.224 178.050 175.800 0.043 0.000 1.087 249 F CA 0.706 58.787 58.000 0.136 0.000 1.340 249 F CB -0.883 38.456 39.000 0.566 0.000 1.031 249 F HN 0.157 nan 8.300 nan 0.000 0.500 250 G N 0.945 109.237 108.800 -0.847 0.000 2.422 250 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 250 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 250 G C 1.546 176.276 174.900 -0.282 0.000 1.146 250 G CA 0.620 45.308 45.100 -0.687 0.000 0.769 250 G HN 0.419 nan 8.290 nan 0.000 0.547 251 K N -0.361 119.928 120.400 -0.184 0.000 2.555 251 K HA 0.200 4.520 4.320 0.000 0.000 0.193 251 K C 1.415 177.961 176.600 -0.090 0.000 1.032 251 K CA 0.355 56.584 56.287 -0.096 0.000 1.004 251 K CB 0.014 32.476 32.500 -0.063 0.000 0.804 251 K HN 0.334 nan 8.250 nan 0.000 0.496 252 M N -0.202 119.327 119.600 -0.119 0.000 2.596 252 M HA 0.195 4.675 4.480 0.000 0.000 0.364 252 M C 0.637 176.955 176.300 0.029 0.000 1.158 252 M CA -0.085 55.175 55.300 -0.068 0.000 0.940 252 M CB 0.758 33.263 32.600 -0.158 0.000 1.388 252 M HN 0.052 nan 8.290 nan 0.000 0.522 253 M N -0.708 118.885 119.600 -0.012 0.000 2.501 253 M HA 0.099 4.579 4.480 0.000 0.000 0.261 253 M C 1.743 178.044 176.300 0.002 0.000 1.129 253 M CA 0.981 56.275 55.300 -0.009 0.000 1.126 253 M CB 0.005 32.559 32.600 -0.076 0.000 1.359 253 M HN 0.135 nan 8.290 nan 0.000 0.471 254 V N -0.557 119.369 119.914 0.020 0.000 2.635 254 V HA 0.009 4.129 4.120 0.000 0.000 0.233 254 V C 1.249 177.379 176.094 0.060 0.000 1.097 254 V CA 1.210 63.529 62.300 0.032 0.000 1.134 254 V CB -0.595 31.248 31.823 0.034 0.000 0.841 254 V HN 0.445 nan 8.190 nan 0.000 0.496 255 T N 2.225 116.835 114.554 0.093 0.000 2.769 255 T HA 0.239 4.589 4.350 0.000 0.000 0.293 255 T C -2.212 172.582 174.700 0.158 0.000 0.931 255 T CA -1.365 60.794 62.100 0.098 0.000 1.139 255 T CB 0.706 69.626 68.868 0.086 0.000 0.881 255 T HN 0.227 nan 8.240 nan 0.000 0.532 256 P HA 0.031 nan 4.420 nan 0.000 0.269 256 P C 1.230 178.636 177.300 0.176 0.000 1.209 256 P CA -0.520 62.645 63.100 0.108 0.000 0.776 256 P CB 1.086 32.817 31.700 0.051 0.000 0.876 257 V N 2.495 122.509 119.914 0.167 0.000 2.407 257 V HA -0.261 3.859 4.120 0.000 0.000 0.248 257 V C 2.098 178.220 176.094 0.047 0.000 1.055 257 V CA 2.151 64.563 62.300 0.186 0.000 1.049 257 V CB -1.095 30.850 31.823 0.202 0.000 0.662 257 V HN 0.488 nan 8.190 nan 0.000 0.455 258 E N 0.027 120.228 120.200 0.003 0.000 2.118 258 E HA -0.209 4.141 4.350 0.000 0.000 0.195 258 E C 2.073 178.602 176.600 -0.118 0.000 0.992 258 E CA 1.537 57.891 56.400 -0.076 0.000 0.804 258 E CB -0.363 29.315 29.700 -0.037 0.000 0.741 258 E HN 0.522 nan 8.360 nan 0.000 0.458 259 L N 0.451 121.626 121.223 -0.080 0.000 2.072 259 L HA -0.163 4.177 4.340 0.000 0.000 0.205 259 L C 1.913 178.666 176.870 -0.195 0.000 1.079 259 L CA 1.975 56.731 54.840 -0.140 0.000 0.752 259 L CB -0.570 41.395 42.059 -0.156 0.000 0.906 259 L HN 0.325 nan 8.230 nan 0.000 0.436 260 H N -0.057 118.947 119.070 -0.110 0.000 2.389 260 H HA -0.164 4.392 4.556 0.000 0.000 0.299 260 H C 2.150 177.257 175.328 -0.369 0.000 1.081 260 H CA 1.563 57.556 56.048 -0.091 0.000 1.345 260 H CB 0.362 30.174 29.762 0.083 0.000 1.393 260 H HN 0.372 nan 8.280 nan 0.000 0.520 261 K N 0.958 120.991 120.400 -0.611 0.000 1.991 261 K HA -0.087 4.233 4.320 0.000 0.000 0.207 261 K C 2.271 178.500 176.600 -0.618 0.000 1.045 261 K CA 0.479 56.012 56.287 -1.257 0.000 0.937 261 K CB 0.218 31.904 32.500 -1.356 0.000 0.720 261 K HN 0.011 nan 8.250 nan 0.000 0.438 262 R N 0.803 121.084 120.500 -0.366 0.000 2.117 262 R HA -0.163 4.177 4.340 0.000 0.000 0.243 262 R C 2.155 178.361 176.300 -0.157 0.000 1.143 262 R CA 1.516 57.489 56.100 -0.212 0.000 0.968 262 R CB -0.463 29.750 30.300 -0.145 0.000 0.863 262 R HN 0.406 nan 8.270 nan 0.000 0.444 263 L N -1.635 119.496 121.223 -0.153 0.000 2.728 263 L HA 0.373 4.713 4.340 0.000 0.000 0.238 263 L C 0.092 176.934 176.870 -0.046 0.000 1.143 263 L CA -0.067 54.722 54.840 -0.085 0.000 0.937 263 L CB 0.015 42.031 42.059 -0.073 0.000 1.225 263 L HN -0.072 nan 8.230 nan 0.000 0.507 264 N N 1.520 120.169 118.700 -0.085 0.000 2.740 264 N HA -0.185 4.555 4.740 0.000 0.000 0.248 264 N C 0.217 175.829 175.510 0.170 0.000 1.062 264 N CA 1.129 54.207 53.050 0.046 0.000 0.704 264 N CB -1.467 37.073 38.487 0.087 0.000 0.968 264 N HN 0.864 nan 8.380 nan 0.000 0.547 265 T N -2.519 112.150 114.554 0.192 0.000 2.791 265 T HA 0.062 4.412 4.350 0.000 0.000 0.323 265 T C 1.473 176.345 174.700 0.285 0.000 1.082 265 T CA 0.301 62.544 62.100 0.238 0.000 1.084 265 T CB 0.847 69.917 68.868 0.335 0.000 0.992 265 T HN 0.278 nan 8.240 nan 0.000 0.547 266 K N 0.551 121.078 120.400 0.211 0.000 2.283 266 K HA 0.010 4.330 4.320 0.000 0.000 0.202 266 K C 2.079 178.786 176.600 0.178 0.000 1.048 266 K CA 0.510 56.901 56.287 0.174 0.000 0.948 266 K CB -0.235 32.337 32.500 0.119 0.000 0.742 266 K HN 0.435 nan 8.250 nan 0.000 0.458 267 V N 0.732 120.772 119.914 0.210 0.000 2.379 267 V HA -0.213 3.907 4.120 0.000 0.000 0.245 267 V C 1.905 178.118 176.094 0.198 0.000 1.044 267 V CA 1.271 63.660 62.300 0.148 0.000 1.036 267 V CB -0.451 31.404 31.823 0.052 0.000 0.664 267 V HN 0.568 nan 8.190 nan 0.000 0.453 268 W N 0.942 122.302 121.300 0.100 0.000 2.358 268 W HA -0.212 4.448 4.660 0.000 0.000 0.303 268 W C 2.180 178.817 176.519 0.197 0.000 1.208 268 W CA 1.823 59.254 57.345 0.144 0.000 1.274 268 W CB -0.124 29.426 29.460 0.148 0.000 1.138 268 W HN 0.332 nan 8.180 nan 0.000 0.515 269 Q N 0.304 120.206 119.800 0.170 0.000 2.079 269 Q HA -0.131 4.210 4.340 0.000 0.000 0.200 269 Q C 2.581 178.589 176.000 0.014 0.000 0.974 269 Q CA 1.930 57.767 55.803 0.058 0.000 0.840 269 Q CB -0.570 28.257 28.738 0.148 0.000 0.898 269 Q HN 0.254 nan 8.270 nan 0.000 0.430 270 A N 0.569 123.425 122.820 0.059 0.000 1.930 270 A HA -0.222 4.098 4.320 0.000 0.000 0.217 270 A C 1.898 179.498 177.584 0.026 0.000 1.175 270 A CA 1.418 53.479 52.037 0.040 0.000 0.627 270 A CB -0.721 18.312 19.000 0.056 0.000 0.815 270 A HN 0.449 nan 8.150 nan 0.000 0.443 271 H N -0.313 118.722 119.070 -0.058 0.000 2.363 271 H HA -0.081 4.475 4.556 0.000 0.000 0.301 271 H C 1.934 177.222 175.328 -0.067 0.000 1.074 271 H CA 1.861 57.885 56.048 -0.040 0.000 1.354 271 H CB 0.124 29.903 29.762 0.029 0.000 1.397 271 H HN 0.449 nan 8.280 nan 0.000 0.516 272 T N 1.797 116.262 114.554 -0.149 0.000 2.777 272 T HA -0.096 4.254 4.350 0.000 0.000 0.266 272 T C 2.243 176.959 174.700 0.026 0.000 1.040 272 T CA 0.753 62.818 62.100 -0.058 0.000 1.141 272 T CB -0.299 68.455 68.868 -0.191 0.000 0.868 272 T HN 0.244 nan 8.240 nan 0.000 0.444 273 L N 0.586 121.800 121.223 -0.016 0.000 2.093 273 L HA -0.077 4.263 4.340 0.000 0.000 0.208 273 L C 2.795 179.637 176.870 -0.048 0.000 1.085 273 L CA 1.342 56.184 54.840 0.002 0.000 0.755 273 L CB -0.603 41.457 42.059 0.002 0.000 0.904 273 L HN 0.289 nan 8.230 nan 0.000 0.435 274 A N -0.768 121.970 122.820 -0.136 0.000 1.873 274 A HA -0.254 4.066 4.320 0.000 0.000 0.215 274 A C 1.837 179.223 177.584 -0.329 0.000 1.186 274 A CA 1.504 53.393 52.037 -0.247 0.000 0.616 274 A CB -1.031 17.766 19.000 -0.337 0.000 0.823 274 A HN 0.605 nan 8.150 nan 0.000 0.442 275 W N 0.325 121.333 121.300 -0.488 0.000 2.436 275 W HA -0.070 4.590 4.660 0.000 0.000 0.284 275 W C 1.779 178.181 176.519 -0.195 0.000 1.225 275 W CA 0.712 57.683 57.345 -0.624 0.000 1.271 275 W CB -0.004 28.484 29.460 -1.620 0.000 1.114 275 W HN 0.325 nan 8.180 nan 0.000 0.559 276 D N -0.467 120.025 120.400 0.154 0.000 2.092 276 D HA -0.171 4.469 4.640 0.000 0.000 0.193 276 D C 2.059 178.459 176.300 0.166 0.000 0.994 276 D CA 2.230 56.379 54.000 0.248 0.000 0.828 276 D CB -0.940 39.965 40.800 0.175 0.000 0.963 276 D HN 0.041 nan 8.370 nan 0.000 0.450 277 T N 1.238 115.835 114.554 0.073 0.000 2.684 277 T HA -0.113 4.237 4.350 0.000 0.000 0.267 277 T C 2.280 177.019 174.700 0.066 0.000 1.036 277 T CA 0.701 62.828 62.100 0.045 0.000 1.148 277 T CB -0.317 68.562 68.868 0.019 0.000 0.863 277 T HN 0.145 nan 8.240 nan 0.000 0.436 278 I N 0.080 120.694 120.570 0.074 0.000 2.127 278 I HA -0.181 3.989 4.170 0.000 0.000 0.241 278 I C 2.088 178.198 176.117 -0.012 0.000 1.075 278 I CA 1.624 62.994 61.300 0.116 0.000 1.334 278 I CB -0.415 37.505 38.000 -0.132 0.000 1.040 278 I HN 0.152 nan 8.210 nan 0.000 0.405 279 F N 0.770 120.757 119.950 0.063 0.000 2.186 279 F HA -0.190 4.337 4.527 0.000 0.000 0.299 279 F C 2.534 178.256 175.800 -0.131 0.000 1.090 279 F CA 1.401 59.401 58.000 0.001 0.000 1.307 279 F CB -0.302 38.747 39.000 0.082 0.000 1.019 279 F HN -0.104 nan 8.300 nan 0.000 0.489 280 K N -0.116 120.319 120.400 0.058 0.000 2.097 280 K HA -0.137 4.183 4.320 0.000 0.000 0.206 280 K C 2.044 178.531 176.600 -0.187 0.000 1.049 280 K CA 1.586 57.838 56.287 -0.058 0.000 0.933 280 K CB -0.088 32.390 32.500 -0.037 0.000 0.717 280 K HN 0.146 nan 8.250 nan 0.000 0.442 281 S N -0.227 115.292 115.700 -0.302 0.000 2.425 281 S HA -0.036 4.434 4.470 0.000 0.000 0.225 281 S C 1.836 176.091 174.600 -0.574 0.000 1.024 281 S CA 0.509 58.385 58.200 -0.539 0.000 0.951 281 S CB 0.258 62.837 63.200 -1.034 0.000 0.796 281 S HN 0.034 nan 8.310 nan 0.000 0.498 282 V N 1.941 121.567 119.914 -0.479 0.000 2.488 282 V HA -0.055 4.065 4.120 0.000 0.000 0.246 282 V C 2.247 178.170 176.094 -0.284 0.000 1.046 282 V CA 1.367 63.416 62.300 -0.417 0.000 1.053 282 V CB -0.437 31.243 31.823 -0.238 0.000 0.679 282 V HN 0.349 nan 8.190 nan 0.000 0.458 283 K N 0.157 120.347 120.400 -0.350 0.000 2.020 283 K HA -0.192 4.128 4.320 0.000 0.000 0.212 283 K C -0.131 176.346 176.600 -0.205 0.000 1.050 283 K CA 2.269 58.257 56.287 -0.500 0.000 0.929 283 K CB -1.314 30.819 32.500 -0.612 0.000 0.714 283 K HN 0.432 nan 8.250 nan 0.000 0.443 284 P HA -0.115 nan 4.420 nan 0.000 0.217 284 P C 0.970 178.220 177.300 -0.083 0.000 1.150 284 P CA 1.141 64.169 63.100 -0.119 0.000 0.832 284 P CB 0.003 31.613 31.700 -0.150 0.000 0.787 285 C N -0.776 118.452 119.300 -0.119 0.000 2.432 285 C HA -0.116 4.344 4.460 0.000 0.000 0.277 285 C C 2.706 177.751 174.990 0.091 0.000 1.249 285 C CA 0.557 59.552 59.018 -0.038 0.000 1.725 285 C CB -1.744 25.924 27.740 -0.121 0.000 2.028 285 C HN 0.174 nan 8.230 nan 0.000 0.477 286 I N 1.287 121.946 120.570 0.147 0.000 2.179 286 I HA -0.203 3.967 4.170 0.000 0.000 0.242 286 I C 2.161 178.350 176.117 0.120 0.000 1.088 286 I CA 1.723 63.147 61.300 0.207 0.000 1.357 286 I CB -0.770 37.452 38.000 0.371 0.000 1.051 286 I HN 0.348 nan 8.210 nan 0.000 0.409 287 D N 1.008 121.480 120.400 0.121 0.000 2.123 287 D HA -0.167 4.473 4.640 0.000 0.000 0.196 287 D C 1.890 178.183 176.300 -0.011 0.000 0.992 287 D CA 1.147 55.175 54.000 0.046 0.000 0.833 287 D CB -0.526 40.303 40.800 0.049 0.000 0.954 287 D HN 0.280 nan 8.370 nan 0.000 0.455 288 N N 0.715 119.411 118.700 -0.007 0.000 2.069 288 N HA -0.119 4.621 4.740 0.000 0.000 0.191 288 N C 1.805 177.307 175.510 -0.013 0.000 1.031 288 N CA 0.670 53.705 53.050 -0.025 0.000 0.852 288 N CB -0.253 38.218 38.487 -0.027 0.000 1.018 288 N HN 0.226 nan 8.380 nan 0.000 0.423 289 R N 0.442 120.965 120.500 0.040 0.000 2.105 289 R HA -0.006 4.334 4.340 0.000 0.000 0.239 289 R C 2.204 178.531 176.300 0.044 0.000 1.135 289 R CA 0.818 56.976 56.100 0.097 0.000 0.967 289 R CB -0.309 30.037 30.300 0.076 0.000 0.861 289 R HN 0.250 nan 8.270 nan 0.000 0.442 290 L N 0.295 121.486 121.223 -0.053 0.000 2.109 290 L HA -0.178 4.162 4.340 0.000 0.000 0.207 290 L C 2.588 179.384 176.870 -0.123 0.000 1.086 290 L CA 1.172 55.923 54.840 -0.149 0.000 0.760 290 L CB -0.337 41.535 42.059 -0.311 0.000 0.910 290 L HN 0.222 nan 8.230 nan 0.000 0.437 291 Q N 0.307 120.045 119.800 -0.102 0.000 2.331 291 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 291 Q C 2.082 178.010 176.000 -0.120 0.000 0.944 291 Q CA 1.112 56.856 55.803 -0.098 0.000 0.892 291 Q CB -0.131 28.557 28.738 -0.083 0.000 0.983 291 Q HN 0.272 nan 8.270 nan 0.000 0.482 292 R N -0.947 119.456 120.500 -0.161 0.000 2.080 292 R HA -0.016 4.324 4.340 0.000 0.000 0.222 292 R C 0.474 176.476 176.300 -0.497 0.000 1.107 292 R CA 1.115 57.004 56.100 -0.351 0.000 0.980 292 R CB 0.066 30.093 30.300 -0.455 0.000 0.879 292 R HN 0.388 nan 8.270 nan 0.000 0.439 293 Y N -0.110 120.167 120.300 -0.040 0.000 2.636 293 Y HA 0.303 4.853 4.550 0.000 0.000 0.260 293 Y C 1.772 177.653 175.900 -0.031 0.000 1.177 293 Y CA -0.105 57.977 58.100 -0.030 0.000 1.209 293 Y CB 0.479 38.923 38.460 -0.026 0.000 1.166 293 Y HN 0.068 nan 8.280 nan 0.000 0.531 294 S N 0.356 116.082 115.700 0.043 0.000 2.359 294 S HA -0.226 4.244 4.470 0.000 0.000 0.222 294 S C 1.951 176.576 174.600 0.040 0.000 1.038 294 S CA 1.718 59.934 58.200 0.026 0.000 1.051 294 S CB -0.041 63.151 63.200 -0.014 0.000 0.944 294 S HN 0.452 nan 8.310 nan 0.000 0.433 295 Q N 0.302 120.119 119.800 0.027 0.000 2.466 295 Q HA 0.152 4.492 4.340 0.000 0.000 0.210 295 Q C -0.132 175.893 176.000 0.042 0.000 0.961 295 Q CA 0.412 56.231 55.803 0.027 0.000 0.953 295 Q CB 0.095 28.840 28.738 0.012 0.000 1.011 295 Q HN 0.661 nan 8.270 nan 0.000 0.516 296 Q N -0.107 119.734 119.800 0.068 0.000 2.644 296 Q HA 0.173 4.513 4.340 0.000 0.000 0.245 296 Q C -1.874 174.167 176.000 0.069 0.000 1.064 296 Q CA -1.638 54.213 55.803 0.080 0.000 0.860 296 Q CB 1.360 30.177 28.738 0.131 0.000 1.145 296 Q HN -0.002 nan 8.270 nan 0.000 0.515 297 P HA -0.241 nan 4.420 nan 0.000 0.214 297 P C 0.957 178.273 177.300 0.027 0.000 1.164 297 P CA 1.584 64.706 63.100 0.036 0.000 0.942 297 P CB 0.201 31.918 31.700 0.028 0.000 0.791 298 G N -1.866 106.946 108.800 0.020 0.000 3.314 298 G HA2 0.222 4.182 3.960 0.000 0.000 0.238 298 G HA3 0.222 4.182 3.960 0.000 0.000 0.238 298 G C 1.236 176.134 174.900 -0.004 0.000 1.184 298 G CA 0.517 45.622 45.100 0.009 0.000 0.806 298 G HN 0.362 nan 8.290 nan 0.000 0.536 299 A N 0.025 122.839 122.820 -0.011 0.000 1.975 299 A HA 0.272 4.592 4.320 0.000 0.000 0.215 299 A C 0.757 178.245 177.584 -0.159 0.000 1.170 299 A CA 0.988 52.985 52.037 -0.067 0.000 0.656 299 A CB 0.165 19.147 19.000 -0.029 0.000 0.821 299 A HN 0.388 nan 8.150 nan 0.000 0.449 300 D N -2.253 118.073 120.400 -0.123 0.000 2.863 300 D HA 0.431 5.071 4.640 0.000 0.000 0.245 300 D C 0.519 176.788 176.300 -0.051 0.000 1.211 300 D CA -0.677 53.232 54.000 -0.152 0.000 0.888 300 D CB 0.866 41.510 40.800 -0.261 0.000 1.483 300 D HN 0.146 nan 8.370 nan 0.000 0.533 301 F N 3.070 122.956 119.950 -0.107 0.000 2.234 301 F HA 0.033 4.560 4.527 0.000 0.000 0.299 301 F C 0.982 176.722 175.800 -0.100 0.000 1.087 301 F CA 0.448 58.391 58.000 -0.096 0.000 1.340 301 F CB -0.272 38.673 39.000 -0.092 0.000 1.031 301 F HN 0.346 nan 8.300 nan 0.000 0.500 302 L N 0.586 121.251 121.223 -0.930 0.000 2.072 302 L HA -0.090 4.250 4.340 0.000 0.000 0.205 302 L C 2.459 179.168 176.870 -0.268 0.000 1.079 302 L CA 1.041 55.470 54.840 -0.685 0.000 0.752 302 L CB -1.161 40.503 42.059 -0.659 0.000 0.906 302 L HN 0.423 nan 8.230 nan 0.000 0.436 303 C N -0.586 118.608 119.300 -0.177 0.000 2.429 303 C HA -0.149 4.311 4.460 0.000 0.000 0.277 303 C C 2.419 177.419 174.990 0.016 0.000 1.262 303 C CA 0.498 59.490 59.018 -0.043 0.000 1.733 303 C CB -0.812 26.926 27.740 -0.003 0.000 2.010 303 C HN 0.543 nan 8.230 nan 0.000 0.483 304 D N 0.930 121.315 120.400 -0.026 0.000 2.104 304 D HA -0.107 4.533 4.640 0.000 0.000 0.194 304 D C 1.911 178.197 176.300 -0.023 0.000 0.994 304 D CA 1.309 55.304 54.000 -0.008 0.000 0.830 304 D CB -0.398 40.398 40.800 -0.006 0.000 0.959 304 D HN 0.466 nan 8.370 nan 0.000 0.452 305 I N 0.053 120.572 120.570 -0.086 0.000 2.226 305 I HA -0.305 3.865 4.170 0.000 0.000 0.245 305 I C 2.419 178.508 176.117 -0.047 0.000 1.100 305 I CA 0.956 62.172 61.300 -0.139 0.000 1.374 305 I CB -0.305 37.486 38.000 -0.349 0.000 1.057 305 I HN -0.003 nan 8.210 nan 0.000 0.413 306 Y N 1.557 121.782 120.300 -0.125 0.000 2.128 306 Y HA -0.349 4.202 4.550 0.000 0.000 0.284 306 Y C 2.688 178.575 175.900 -0.021 0.000 1.154 306 Y CA 1.941 59.995 58.100 -0.077 0.000 1.149 306 Y CB -0.116 38.290 38.460 -0.090 0.000 0.976 306 Y HN 0.200 nan 8.280 nan 0.000 0.505 307 Q N -0.667 119.190 119.800 0.095 0.000 2.062 307 Q HA -0.194 4.146 4.340 0.000 0.000 0.196 307 Q C 2.272 178.333 176.000 0.102 0.000 0.967 307 Q CA 1.630 57.470 55.803 0.062 0.000 0.832 307 Q CB -0.195 28.595 28.738 0.087 0.000 0.899 307 Q HN 0.593 nan 8.270 nan 0.000 0.442 308 Q N 0.327 120.154 119.800 0.045 0.000 2.123 308 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 308 Q C 0.966 176.934 176.000 -0.054 0.000 0.966 308 Q CA 1.036 56.838 55.803 -0.002 0.000 0.845 308 Q CB 0.337 29.057 28.738 -0.030 0.000 0.907 308 Q HN 0.359 nan 8.270 nan 0.000 0.439 309 D N -1.383 118.996 120.400 -0.035 0.000 2.407 309 D HA 0.014 4.654 4.640 0.000 0.000 0.208 309 D C -0.443 175.848 176.300 -0.016 0.000 1.083 309 D CA 0.124 54.076 54.000 -0.079 0.000 0.844 309 D CB 0.580 41.327 40.800 -0.088 0.000 0.967 309 D HN 0.181 nan 8.370 nan 0.000 0.506 310 H N -0.279 118.668 119.070 -0.204 0.000 2.899 310 H HA -0.144 4.412 4.556 0.000 0.000 0.282 310 H C -0.364 174.805 175.328 -0.264 0.000 1.198 310 H CA -0.037 55.849 56.048 -0.270 0.000 1.140 310 H CB -2.204 27.450 29.762 -0.181 0.000 1.317 310 H HN 0.134 nan 8.280 nan 0.000 0.375 311 L N 0.927 122.069 121.223 -0.134 0.000 2.416 311 L HA 0.234 4.574 4.340 0.000 0.000 0.272 311 L C 1.086 177.877 176.870 -0.132 0.000 1.161 311 L CA 0.559 55.353 54.840 -0.077 0.000 0.845 311 L CB 0.889 42.954 42.059 0.011 0.000 1.119 311 L HN 0.407 nan 8.230 nan 0.000 0.464 312 S N 2.345 118.011 115.700 -0.056 0.000 2.614 312 S HA 0.265 4.735 4.470 0.000 0.000 0.265 312 S C 1.048 175.674 174.600 0.042 0.000 1.303 312 S CA -0.594 57.603 58.200 -0.005 0.000 1.000 312 S CB 0.750 63.932 63.200 -0.031 0.000 0.935 312 S HN 0.578 nan 8.310 nan 0.000 0.551 313 K N 0.635 121.045 120.400 0.016 0.000 2.063 313 K HA -0.149 4.171 4.320 0.000 0.000 0.208 313 K C 2.086 178.191 176.600 -0.825 0.000 1.048 313 K CA 1.609 57.657 56.287 -0.398 0.000 0.928 313 K CB -0.292 31.985 32.500 -0.372 0.000 0.713 313 K HN 0.500 nan 8.250 nan 0.000 0.442 314 K N 1.402 121.579 120.400 -0.372 0.000 2.044 314 K HA -0.189 4.131 4.320 0.000 0.000 0.210 314 K C 1.786 178.371 176.600 -0.024 0.000 1.049 314 K CA 1.771 57.988 56.287 -0.117 0.000 0.927 314 K CB -0.005 32.495 32.500 -0.000 0.000 0.713 314 K HN 0.194 nan 8.250 nan 0.000 0.443 315 E N -0.152 120.035 120.200 -0.021 0.000 2.106 315 E HA -0.155 4.195 4.350 0.000 0.000 0.192 315 E C 1.995 178.669 176.600 0.123 0.000 0.984 315 E CA 1.099 57.540 56.400 0.069 0.000 0.806 315 E CB -0.080 29.659 29.700 0.064 0.000 0.750 315 E HN 0.216 nan 8.360 nan 0.000 0.458 316 L N 0.009 121.270 121.223 0.062 0.000 2.056 316 L HA -0.188 4.152 4.340 0.000 0.000 0.207 316 L C 2.303 179.303 176.870 0.217 0.000 1.078 316 L CA 1.304 56.237 54.840 0.154 0.000 0.749 316 L CB -0.618 41.485 42.059 0.073 0.000 0.901 316 L HN 0.244 nan 8.230 nan 0.000 0.433 317 Y N -0.095 120.338 120.300 0.222 0.000 2.114 317 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 317 Y C 2.735 178.790 175.900 0.259 0.000 1.165 317 Y CA 0.559 58.812 58.100 0.256 0.000 1.148 317 Y CB -0.478 38.202 38.460 0.367 0.000 0.972 317 Y HN 0.204 nan 8.280 nan 0.000 0.504 318 A N 0.337 123.435 122.820 0.464 0.000 1.873 318 A HA -0.121 4.199 4.320 0.000 0.000 0.215 318 A C 2.413 180.103 177.584 0.175 0.000 1.186 318 A CA 1.626 53.884 52.037 0.369 0.000 0.616 318 A CB -1.212 17.996 19.000 0.347 0.000 0.823 318 A HN 0.431 nan 8.150 nan 0.000 0.442 319 A N -0.551 122.339 122.820 0.116 0.000 1.877 319 A HA -0.021 4.299 4.320 0.000 0.000 0.216 319 A C 2.229 179.724 177.584 -0.148 0.000 1.186 319 A CA 1.903 53.889 52.037 -0.086 0.000 0.620 319 A CB -0.962 17.914 19.000 -0.206 0.000 0.822 319 A HN 0.408 nan 8.150 nan 0.000 0.443 320 V N 0.335 120.254 119.914 0.007 0.000 2.427 320 V HA -0.208 3.912 4.120 0.000 0.000 0.248 320 V C 3.001 179.110 176.094 0.025 0.000 1.051 320 V CA 2.383 64.700 62.300 0.029 0.000 1.048 320 V CB -1.270 30.649 31.823 0.160 0.000 0.666 320 V HN 0.848 nan 8.190 nan 0.000 0.456 321 T N -1.441 113.144 114.554 0.052 0.000 2.867 321 T HA -0.179 4.172 4.350 0.000 0.000 0.268 321 T C 1.622 176.303 174.700 -0.032 0.000 1.057 321 T CA 1.609 63.710 62.100 0.002 0.000 1.136 321 T CB -0.288 68.481 68.868 -0.165 0.000 0.874 321 T HN 0.616 nan 8.240 nan 0.000 0.466 322 E N 0.497 120.688 120.200 -0.016 0.000 2.107 322 E HA -0.021 4.329 4.350 0.000 0.000 0.191 322 E C 2.145 178.737 176.600 -0.014 0.000 0.982 322 E CA 0.672 57.078 56.400 0.011 0.000 0.809 322 E CB -0.217 29.524 29.700 0.068 0.000 0.756 322 E HN 0.304 nan 8.360 nan 0.000 0.459 323 L N 1.633 122.812 121.223 -0.074 0.000 2.013 323 L HA -0.268 4.072 4.340 0.000 0.000 0.212 323 L C 2.552 179.364 176.870 -0.097 0.000 1.073 323 L CA 1.837 56.619 54.840 -0.098 0.000 0.753 323 L CB -0.962 41.013 42.059 -0.140 0.000 0.890 323 L HN 0.188 nan 8.230 nan 0.000 0.432 324 Q N -0.839 118.892 119.800 -0.115 0.000 2.083 324 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 324 Q C 2.339 178.260 176.000 -0.132 0.000 0.969 324 Q CA 1.295 57.001 55.803 -0.162 0.000 0.838 324 Q CB -0.083 28.562 28.738 -0.155 0.000 0.900 324 Q HN 0.505 nan 8.270 nan 0.000 0.436 325 L N 0.478 121.646 121.223 -0.092 0.000 2.079 325 L HA -0.161 4.179 4.340 0.000 0.000 0.210 325 L C 2.511 179.381 176.870 -0.001 0.000 1.081 325 L CA 1.169 55.969 54.840 -0.066 0.000 0.752 325 L CB -0.541 41.478 42.059 -0.067 0.000 0.896 325 L HN 0.287 nan 8.230 nan 0.000 0.433 326 A N -0.659 122.173 122.820 0.019 0.000 2.119 326 A HA 0.151 4.471 4.320 0.000 0.000 0.216 326 A C 2.358 179.945 177.584 0.005 0.000 1.152 326 A CA 1.189 53.252 52.037 0.042 0.000 0.708 326 A CB -0.295 18.743 19.000 0.063 0.000 0.805 326 A HN 0.378 nan 8.150 nan 0.000 0.460 327 A N -0.798 121.993 122.820 -0.049 0.000 1.956 327 A HA 0.277 4.597 4.320 0.000 0.000 0.212 327 A C 2.062 179.584 177.584 -0.102 0.000 1.188 327 A CA 1.099 53.089 52.037 -0.077 0.000 0.675 327 A CB -0.482 18.437 19.000 -0.136 0.000 0.845 327 A HN 0.223 nan 8.150 nan 0.000 0.455 328 V N 0.089 119.930 119.914 -0.122 0.000 2.221 328 V HA -0.239 3.882 4.120 0.000 0.000 0.242 328 V C 2.487 178.521 176.094 -0.100 0.000 1.041 328 V CA 2.273 64.487 62.300 -0.143 0.000 0.995 328 V CB -0.743 31.015 31.823 -0.108 0.000 0.635 328 V HN 0.682 nan 8.190 nan 0.000 0.448 329 E N 0.120 120.282 120.200 -0.064 0.000 2.077 329 E HA -0.221 4.129 4.350 0.000 0.000 0.193 329 E C 2.318 178.940 176.600 0.038 0.000 0.989 329 E CA 1.870 58.248 56.400 -0.037 0.000 0.800 329 E CB -0.115 29.580 29.700 -0.008 0.000 0.746 329 E HN 0.837 nan 8.360 nan 0.000 0.452 330 T N -1.697 112.879 114.554 0.038 0.000 2.684 330 T HA -0.154 4.197 4.350 0.000 0.000 0.267 330 T C 2.002 176.754 174.700 0.085 0.000 1.036 330 T CA 1.855 63.992 62.100 0.062 0.000 1.148 330 T CB -0.824 68.071 68.868 0.045 0.000 0.863 330 T HN 0.019 nan 8.240 nan 0.000 0.436 331 T N 2.293 116.882 114.554 0.058 0.000 2.701 331 T HA 0.133 4.483 4.350 0.000 0.000 0.263 331 T C 2.547 177.355 174.700 0.180 0.000 1.040 331 T CA 1.269 63.426 62.100 0.096 0.000 1.147 331 T CB -0.942 67.924 68.868 -0.004 0.000 0.865 331 T HN 0.592 nan 8.240 nan 0.000 0.426 332 A N 2.470 125.368 122.820 0.130 0.000 1.883 332 A HA -0.214 4.107 4.320 0.000 0.000 0.217 332 A C 2.288 179.992 177.584 0.200 0.000 1.186 332 A CA 1.867 54.008 52.037 0.174 0.000 0.624 332 A CB -0.916 18.076 19.000 -0.014 0.000 0.822 332 A HN 0.531 nan 8.150 nan 0.000 0.444 333 N N -0.261 118.585 118.700 0.243 0.000 2.166 333 N HA -0.138 4.602 4.740 0.000 0.000 0.186 333 N C 1.942 177.572 175.510 0.200 0.000 1.019 333 N CA 1.670 54.892 53.050 0.288 0.000 0.856 333 N CB -0.157 38.504 38.487 0.291 0.000 0.993 333 N HN 0.390 nan 8.380 nan 0.000 0.426 334 S N 0.376 116.212 115.700 0.227 0.000 2.406 334 S HA 0.081 4.551 4.470 0.000 0.000 0.228 334 S C 1.909 176.642 174.600 0.222 0.000 1.020 334 S CA 0.104 58.451 58.200 0.245 0.000 0.965 334 S CB -0.098 63.207 63.200 0.175 0.000 0.798 334 S HN 0.343 nan 8.310 nan 0.000 0.488 335 L N 0.891 122.225 121.223 0.186 0.000 2.109 335 L HA -0.014 4.326 4.340 0.000 0.000 0.207 335 L C 2.415 179.349 176.870 0.107 0.000 1.086 335 L CA 1.466 56.386 54.840 0.133 0.000 0.760 335 L CB -0.428 41.673 42.059 0.070 0.000 0.910 335 L HN 0.483 nan 8.230 nan 0.000 0.437 336 M N -1.077 118.560 119.600 0.061 0.000 2.080 336 M HA -0.303 4.178 4.480 0.000 0.000 0.260 336 M C 2.090 178.344 176.300 -0.078 0.000 1.068 336 M CA 2.286 57.547 55.300 -0.065 0.000 1.109 336 M CB -0.377 32.092 32.600 -0.220 0.000 1.342 336 M HN 0.240 nan 8.290 nan 0.000 0.405 337 W N 0.120 121.476 121.300 0.092 0.000 2.381 337 W HA -0.153 4.507 4.660 0.000 0.000 0.301 337 W C 2.162 178.752 176.519 0.117 0.000 1.205 337 W CA 0.487 57.888 57.345 0.093 0.000 1.285 337 W CB -0.292 29.201 29.460 0.055 0.000 1.133 337 W HN 0.287 nan 8.180 nan 0.000 0.521 338 I N 0.415 121.177 120.570 0.320 0.000 2.361 338 I HA -0.267 3.903 4.170 0.000 0.000 0.251 338 I C 2.009 178.203 176.117 0.128 0.000 1.133 338 I CA 1.702 63.131 61.300 0.215 0.000 1.413 338 I CB -0.353 37.767 38.000 0.199 0.000 1.073 338 I HN -0.040 nan 8.210 nan 0.000 0.424 339 L N -0.876 120.426 121.223 0.132 0.000 2.027 339 L HA -0.210 4.130 4.340 0.000 0.000 0.206 339 L C 2.540 179.427 176.870 0.030 0.000 1.074 339 L CA 1.669 56.555 54.840 0.076 0.000 0.745 339 L CB -1.035 41.090 42.059 0.109 0.000 0.898 339 L HN 0.339 nan 8.230 nan 0.000 0.433 340 Y N 1.130 121.417 120.300 -0.021 0.000 2.224 340 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 340 Y C 2.514 178.379 175.900 -0.059 0.000 1.146 340 Y CA 1.611 59.698 58.100 -0.023 0.000 1.182 340 Y CB -0.226 38.274 38.460 0.068 0.000 0.983 340 Y HN 0.192 nan 8.280 nan 0.000 0.524 341 N N 0.210 118.857 118.700 -0.088 0.000 2.106 341 N HA -0.155 4.585 4.740 0.000 0.000 0.188 341 N C 1.741 176.879 175.510 -0.619 0.000 1.029 341 N CA 1.302 54.084 53.050 -0.446 0.000 0.848 341 N CB -0.522 37.665 38.487 -0.500 0.000 1.007 341 N HN 0.302 nan 8.380 nan 0.000 0.423 342 L N 1.469 122.457 121.223 -0.391 0.000 2.127 342 L HA -0.127 4.213 4.340 0.000 0.000 0.211 342 L C 2.457 179.185 176.870 -0.237 0.000 1.089 342 L CA 1.435 56.120 54.840 -0.258 0.000 0.757 342 L CB -1.459 40.551 42.059 -0.081 0.000 0.899 342 L HN 0.241 nan 8.230 nan 0.000 0.434 343 S N -1.468 114.065 115.700 -0.279 0.000 2.453 343 S HA -0.134 4.336 4.470 0.000 0.000 0.231 343 S C 2.010 176.442 174.600 -0.280 0.000 1.005 343 S CA 0.549 58.592 58.200 -0.262 0.000 0.949 343 S CB -0.099 62.936 63.200 -0.275 0.000 0.774 343 S HN 0.335 nan 8.310 nan 0.000 0.510 344 R N 1.222 121.494 120.500 -0.380 0.000 2.362 344 R HA 0.378 4.718 4.340 0.000 0.000 0.227 344 R C -0.282 175.892 176.300 -0.209 0.000 0.905 344 R CA 0.056 55.970 56.100 -0.310 0.000 1.067 344 R CB 0.294 30.343 30.300 -0.418 0.000 1.078 344 R HN 0.364 nan 8.270 nan 0.000 0.516 345 N N 0.008 118.585 118.700 -0.205 0.000 2.733 345 N HA 0.134 4.875 4.740 0.000 0.000 0.271 345 N C -2.452 173.043 175.510 -0.026 0.000 1.720 345 N CA -1.056 51.940 53.050 -0.090 0.000 0.803 345 N CB 1.809 40.239 38.487 -0.094 0.000 1.208 345 N HN -0.099 nan 8.380 nan 0.000 0.498 346 P HA -0.199 nan 4.420 nan 0.000 0.216 346 P C 1.597 178.914 177.300 0.028 0.000 1.150 346 P CA 1.236 64.330 63.100 -0.010 0.000 0.837 346 P CB 0.539 32.227 31.700 -0.020 0.000 0.786 347 Q N -0.156 119.671 119.800 0.044 0.000 2.061 347 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 347 Q C 2.029 178.090 176.000 0.101 0.000 0.984 347 Q CA 2.212 58.050 55.803 0.058 0.000 0.846 347 Q CB -0.785 27.989 28.738 0.060 0.000 0.902 347 Q HN 0.123 nan 8.270 nan 0.000 0.421 348 A N 0.503 123.434 122.820 0.185 0.000 1.898 348 A HA -0.262 4.059 4.320 0.000 0.000 0.216 348 A C 2.030 179.790 177.584 0.293 0.000 1.181 348 A CA 1.633 53.872 52.037 0.337 0.000 0.620 348 A CB -0.818 18.488 19.000 0.508 0.000 0.819 348 A HN 0.650 nan 8.150 nan 0.000 0.442 349 Q N -0.445 119.459 119.800 0.173 0.000 2.096 349 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 349 Q C 2.293 178.347 176.000 0.091 0.000 0.982 349 Q CA 1.656 57.531 55.803 0.120 0.000 0.850 349 Q CB -0.136 28.629 28.738 0.045 0.000 0.901 349 Q HN 0.658 nan 8.270 nan 0.000 0.422 350 R N -0.157 120.378 120.500 0.058 0.000 2.091 350 R HA -0.158 4.182 4.340 0.000 0.000 0.238 350 R C 2.488 178.786 176.300 -0.004 0.000 1.136 350 R CA 1.668 57.782 56.100 0.023 0.000 0.959 350 R CB -0.300 30.005 30.300 0.008 0.000 0.856 350 R HN 0.223 nan 8.270 nan 0.000 0.437 351 R N 0.826 121.311 120.500 -0.026 0.000 2.148 351 R HA -0.034 4.306 4.340 0.000 0.000 0.227 351 R C 2.189 178.397 176.300 -0.153 0.000 1.103 351 R CA 0.746 56.736 56.100 -0.184 0.000 0.983 351 R CB -0.078 29.965 30.300 -0.427 0.000 0.874 351 R HN 0.222 nan 8.270 nan 0.000 0.451 352 L N 0.441 121.717 121.223 0.089 0.000 2.007 352 L HA -0.157 4.183 4.340 0.000 0.000 0.205 352 L C 2.228 179.151 176.870 0.088 0.000 1.073 352 L CA 1.162 56.122 54.840 0.200 0.000 0.744 352 L CB -0.502 41.716 42.059 0.266 0.000 0.898 352 L HN 0.356 nan 8.230 nan 0.000 0.435 353 L N 0.188 121.450 121.223 0.066 0.000 2.151 353 L HA -0.342 3.998 4.340 0.000 0.000 0.215 353 L C 2.374 179.247 176.870 0.006 0.000 1.084 353 L CA 1.981 56.842 54.840 0.035 0.000 0.764 353 L CB -0.667 41.410 42.059 0.030 0.000 0.891 353 L HN 0.536 nan 8.230 nan 0.000 0.435 354 Q N -0.578 119.214 119.800 -0.014 0.000 2.046 354 Q HA -0.251 4.090 4.340 0.000 0.000 0.200 354 Q C 2.104 178.086 176.000 -0.029 0.000 0.975 354 Q CA 1.837 57.620 55.803 -0.034 0.000 0.836 354 Q CB -0.085 28.613 28.738 -0.066 0.000 0.896 354 Q HN 0.577 nan 8.270 nan 0.000 0.428 355 E N -0.033 120.154 120.200 -0.022 0.000 2.072 355 E HA -0.165 4.185 4.350 0.000 0.000 0.191 355 E C 1.976 178.576 176.600 0.001 0.000 0.985 355 E CA 0.983 57.380 56.400 -0.005 0.000 0.801 355 E CB 0.238 29.959 29.700 0.034 0.000 0.750 355 E HN 0.125 nan 8.360 nan 0.000 0.452 356 V N 1.072 120.991 119.914 0.008 0.000 2.261 356 V HA -0.268 3.852 4.120 0.000 0.000 0.246 356 V C 2.133 178.209 176.094 -0.029 0.000 1.047 356 V CA 1.890 64.185 62.300 -0.008 0.000 1.015 356 V CB -0.477 31.346 31.823 -0.001 0.000 0.642 356 V HN 0.307 nan 8.190 nan 0.000 0.446 357 Q N -0.594 119.190 119.800 -0.026 0.000 2.541 357 Q HA -0.099 4.241 4.340 0.000 0.000 0.215 357 Q C 2.152 178.133 176.000 -0.032 0.000 0.977 357 Q CA 1.155 56.938 55.803 -0.034 0.000 0.934 357 Q CB -0.041 28.680 28.738 -0.029 0.000 0.988 357 Q HN 0.642 nan 8.270 nan 0.000 0.521 358 S N -0.909 114.774 115.700 -0.028 0.000 2.514 358 S HA -0.016 4.455 4.470 0.000 0.000 0.223 358 S C 1.584 176.169 174.600 -0.024 0.000 1.046 358 S CA 0.428 58.613 58.200 -0.025 0.000 0.914 358 S CB 0.457 63.642 63.200 -0.024 0.000 0.807 358 S HN 0.311 nan 8.310 nan 0.000 0.497 359 V N -0.634 119.265 119.914 -0.025 0.000 3.431 359 V HA 0.544 4.665 4.120 0.000 0.000 0.253 359 V C 0.299 176.371 176.094 -0.036 0.000 1.184 359 V CA 0.228 62.513 62.300 -0.025 0.000 1.104 359 V CB -0.173 31.639 31.823 -0.019 0.000 0.799 359 V HN 0.337 nan 8.190 nan 0.000 0.462 360 L N 2.715 123.908 121.223 -0.049 0.000 2.581 360 L HA 0.546 4.886 4.340 0.000 0.000 0.241 360 L C -2.681 174.148 176.870 -0.069 0.000 1.265 360 L CA -1.574 53.225 54.840 -0.069 0.000 0.954 360 L CB 1.198 43.195 42.059 -0.103 0.000 1.269 360 L HN 0.136 nan 8.230 nan 0.000 0.475 361 P HA 0.152 nan 4.420 nan 0.000 0.271 361 P C -0.173 177.094 177.300 -0.056 0.000 1.218 361 P CA 0.121 63.192 63.100 -0.048 0.000 0.780 361 P CB 0.793 32.471 31.700 -0.036 0.000 0.901 362 D N 1.813 122.181 120.400 -0.054 0.000 6.122 362 D HA -0.202 4.438 4.640 0.000 0.000 0.318 362 D C -0.612 175.637 176.300 -0.085 0.000 2.527 362 D CA 0.347 54.311 54.000 -0.059 0.000 1.441 362 D CB -0.964 39.805 40.800 -0.051 0.000 1.140 362 D HN 0.286 nan 8.370 nan 0.000 1.272 363 N N 0.900 119.544 118.700 -0.093 0.000 3.243 363 N HA 0.137 4.877 4.740 0.000 0.000 0.310 363 N C -0.609 174.799 175.510 -0.171 0.000 1.313 363 N CA 0.089 53.056 53.050 -0.138 0.000 1.204 363 N CB 0.061 38.477 38.487 -0.118 0.000 1.483 363 N HN 0.301 nan 8.380 nan 0.000 0.553 364 Q N -0.265 119.438 119.800 -0.163 0.000 2.421 364 Q HA 0.102 4.443 4.340 0.000 0.000 0.255 364 Q C -0.434 175.410 176.000 -0.260 0.000 1.013 364 Q CA 0.250 55.960 55.803 -0.156 0.000 0.895 364 Q CB 0.624 29.295 28.738 -0.111 0.000 1.271 364 Q HN 0.204 nan 8.270 nan 0.000 0.460 365 T N 5.871 120.304 114.554 -0.202 0.000 2.749 365 T HA 0.299 4.649 4.350 0.000 0.000 0.295 365 T C -2.315 172.294 174.700 -0.151 0.000 0.936 365 T CA -1.162 60.796 62.100 -0.238 0.000 1.060 365 T CB 0.890 69.744 68.868 -0.023 0.000 0.904 365 T HN 0.502 nan 8.240 nan 0.000 0.500 366 P HA 0.401 nan 4.420 nan 0.000 0.269 366 P C -0.247 177.083 177.300 0.050 0.000 1.217 366 P CA -0.444 62.615 63.100 -0.068 0.000 0.783 366 P CB 0.594 32.262 31.700 -0.054 0.000 0.898 367 R N 0.548 121.078 120.500 0.049 0.000 2.740 367 R HA 0.645 4.986 4.340 0.000 0.000 0.273 367 R C 0.793 177.132 176.300 0.063 0.000 0.998 367 R CA -0.429 55.710 56.100 0.064 0.000 0.900 367 R CB 0.735 31.059 30.300 0.040 0.000 1.223 367 R HN 0.351 nan 8.270 nan 0.000 0.466 368 A N 1.358 124.217 122.820 0.066 0.000 1.908 368 A HA -0.159 4.161 4.320 0.000 0.000 0.218 368 A C 1.498 179.106 177.584 0.041 0.000 1.181 368 A CA 2.005 54.078 52.037 0.060 0.000 0.627 368 A CB -0.457 18.573 19.000 0.049 0.000 0.818 368 A HN 0.773 nan 8.150 nan 0.000 0.445 369 E N 0.145 120.363 120.200 0.030 0.000 2.268 369 E HA -0.115 4.235 4.350 0.000 0.000 0.195 369 E C 1.008 177.615 176.600 0.013 0.000 0.995 369 E CA 1.066 57.478 56.400 0.019 0.000 0.836 369 E CB -0.094 29.615 29.700 0.015 0.000 0.763 369 E HN 0.563 nan 8.360 nan 0.000 0.491 370 D N -0.420 119.989 120.400 0.014 0.000 2.269 370 D HA -0.075 4.565 4.640 0.000 0.000 0.208 370 D C 1.589 177.888 176.300 -0.001 0.000 0.963 370 D CA 0.459 54.462 54.000 0.004 0.000 0.864 370 D CB -0.005 40.795 40.800 -0.000 0.000 0.936 370 D HN 0.275 nan 8.370 nan 0.000 0.505 371 L N 0.186 121.411 121.223 0.004 0.000 2.362 371 L HA -0.019 4.321 4.340 0.000 0.000 0.219 371 L C 2.390 179.241 176.870 -0.033 0.000 1.134 371 L CA 0.433 55.260 54.840 -0.022 0.000 0.807 371 L CB -0.142 41.911 42.059 -0.010 0.000 0.927 371 L HN -0.095 nan 8.230 nan 0.000 0.447 372 R N 0.312 120.805 120.500 -0.011 0.000 2.241 372 R HA -0.077 4.263 4.340 0.000 0.000 0.224 372 R C 0.688 176.984 176.300 -0.007 0.000 1.101 372 R CA 0.823 56.918 56.100 -0.008 0.000 0.995 372 R CB 0.098 30.399 30.300 0.001 0.000 0.870 372 R HN 0.387 nan 8.270 nan 0.000 0.463 373 N N -0.294 118.401 118.700 -0.008 0.000 2.328 373 N HA 0.110 4.850 4.740 0.000 0.000 0.247 373 N C -0.634 174.875 175.510 -0.001 0.000 1.165 373 N CA 0.198 53.247 53.050 -0.002 0.000 0.873 373 N CB 1.111 39.597 38.487 -0.002 0.000 1.125 373 N HN 0.148 nan 8.380 nan 0.000 0.513 374 M N 0.738 120.331 119.600 -0.012 0.000 3.124 374 M HA 0.241 4.722 4.480 0.000 0.000 0.298 374 M C -1.782 174.511 176.300 -0.012 0.000 1.403 374 M CA -1.436 53.862 55.300 -0.004 0.000 0.651 374 M CB 1.824 34.411 32.600 -0.021 0.000 1.412 374 M HN -0.215 nan 8.290 nan 0.000 0.477 375 P HA -0.217 nan 4.420 nan 0.000 0.215 375 P C 1.237 178.564 177.300 0.044 0.000 1.153 375 P CA 1.593 64.707 63.100 0.023 0.000 0.853 375 P CB 0.020 31.754 31.700 0.057 0.000 0.788 376 Y N 0.470 120.763 120.300 -0.012 0.000 2.274 376 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 376 Y C 2.404 178.306 175.900 0.004 0.000 1.145 376 Y CA 0.924 59.028 58.100 0.007 0.000 1.203 376 Y CB -0.888 37.582 38.460 0.017 0.000 0.984 376 Y HN -0.219 nan 8.280 nan 0.000 0.533 377 L N 0.788 122.052 121.223 0.069 0.000 2.017 377 L HA -0.207 4.133 4.340 0.000 0.000 0.208 377 L C 2.152 178.961 176.870 -0.101 0.000 1.073 377 L CA 1.928 56.768 54.840 0.000 0.000 0.745 377 L CB -0.794 41.259 42.059 -0.009 0.000 0.894 377 L HN 0.067 nan 8.230 nan 0.000 0.432 378 K N -0.521 119.760 120.400 -0.199 0.000 2.026 378 K HA -0.115 4.205 4.320 0.000 0.000 0.208 378 K C 2.041 178.545 176.600 -0.159 0.000 1.048 378 K CA 1.399 57.553 56.287 -0.221 0.000 0.929 378 K CB -0.459 31.896 32.500 -0.242 0.000 0.713 378 K HN 0.478 nan 8.250 nan 0.000 0.439 379 A N 1.014 123.709 122.820 -0.208 0.000 2.019 379 A HA -0.179 4.141 4.320 0.000 0.000 0.219 379 A C 2.368 179.745 177.584 -0.345 0.000 1.164 379 A CA 1.374 53.235 52.037 -0.293 0.000 0.644 379 A CB -0.890 18.012 19.000 -0.164 0.000 0.805 379 A HN 0.407 nan 8.150 nan 0.000 0.449 380 C N -1.185 117.941 119.300 -0.289 0.000 2.440 380 C HA -0.001 4.459 4.460 0.000 0.000 0.278 380 C C 2.495 177.495 174.990 0.017 0.000 1.295 380 C CA 0.827 59.764 59.018 -0.136 0.000 1.738 380 C CB -1.261 26.482 27.740 0.005 0.000 1.987 380 C HN 0.674 nan 8.230 nan 0.000 0.492 381 L N 0.735 121.965 121.223 0.012 0.000 2.027 381 L HA -0.144 4.196 4.340 0.000 0.000 0.206 381 L C 2.593 179.454 176.870 -0.016 0.000 1.074 381 L CA 1.709 56.597 54.840 0.080 0.000 0.745 381 L CB -0.565 41.593 42.059 0.165 0.000 0.898 381 L HN 0.404 nan 8.230 nan 0.000 0.433 382 K N -0.311 119.954 120.400 -0.225 0.000 2.044 382 K HA -0.286 4.034 4.320 0.000 0.000 0.210 382 K C 1.914 178.272 176.600 -0.404 0.000 1.049 382 K CA 1.894 57.883 56.287 -0.498 0.000 0.927 382 K CB -0.152 31.527 32.500 -1.369 0.000 0.713 382 K HN 0.154 nan 8.250 nan 0.000 0.443 383 E N 0.922 120.932 120.200 -0.315 0.000 2.077 383 E HA -0.170 4.180 4.350 0.000 0.000 0.193 383 E C 2.050 178.678 176.600 0.047 0.000 0.989 383 E CA 1.548 57.875 56.400 -0.122 0.000 0.800 383 E CB -0.258 29.143 29.700 -0.497 0.000 0.746 383 E HN 0.146 nan 8.360 nan 0.000 0.452 384 S N -0.935 114.904 115.700 0.232 0.000 2.368 384 S HA -0.142 4.329 4.470 0.000 0.000 0.225 384 S C 1.961 176.652 174.600 0.152 0.000 1.030 384 S CA 1.534 59.938 58.200 0.340 0.000 0.999 384 S CB -0.229 63.178 63.200 0.345 0.000 0.844 384 S HN 0.330 nan 8.310 nan 0.000 0.459 385 M N 0.521 120.185 119.600 0.106 0.000 2.229 385 M HA -0.067 4.413 4.480 0.000 0.000 0.264 385 M C 2.448 178.800 176.300 0.088 0.000 1.063 385 M CA 1.204 56.541 55.300 0.061 0.000 1.114 385 M CB -0.328 32.294 32.600 0.037 0.000 1.387 385 M HN 0.342 nan 8.290 nan 0.000 0.420 386 R N 0.988 121.573 120.500 0.140 0.000 2.061 386 R HA -0.111 4.229 4.340 0.000 0.000 0.230 386 R C 2.018 178.312 176.300 -0.011 0.000 1.140 386 R CA 1.433 57.575 56.100 0.070 0.000 0.940 386 R CB -0.254 29.972 30.300 -0.123 0.000 0.839 386 R HN 0.338 nan 8.270 nan 0.000 0.429 387 L N -0.039 121.182 121.223 -0.004 0.000 2.072 387 L HA -0.052 4.288 4.340 0.000 0.000 0.205 387 L C 0.698 177.508 176.870 -0.100 0.000 1.079 387 L CA 1.464 56.301 54.840 -0.005 0.000 0.752 387 L CB 0.015 42.132 42.059 0.098 0.000 0.906 387 L HN 0.386 nan 8.230 nan 0.000 0.436 388 T N -2.402 112.047 114.554 -0.175 0.000 3.504 388 T HA 0.345 4.695 4.350 0.000 0.000 0.286 388 T C -2.553 171.831 174.700 -0.527 0.000 1.530 388 T CA -1.599 60.186 62.100 -0.525 0.000 1.652 388 T CB 0.553 68.943 68.868 -0.797 0.000 0.895 388 T HN -0.097 nan 8.240 nan 0.000 0.674 389 P HA 0.232 nan 4.420 nan 0.000 0.270 389 P C 0.572 177.747 177.300 -0.208 0.000 1.223 389 P CA -0.180 62.793 63.100 -0.212 0.000 0.785 389 P CB 1.144 32.755 31.700 -0.148 0.000 0.923 390 S N 0.062 115.710 115.700 -0.087 0.000 2.387 390 S HA 0.038 4.508 4.470 0.000 0.000 0.221 390 S C 0.848 175.423 174.600 -0.041 0.000 1.041 390 S CA 0.523 58.735 58.200 0.020 0.000 0.959 390 S CB 0.010 63.252 63.200 0.070 0.000 0.843 390 S HN 0.327 nan 8.310 nan 0.000 0.488 391 V N 4.436 124.288 119.914 -0.103 0.000 2.294 391 V HA 0.245 4.365 4.120 0.000 0.000 0.272 391 V C -1.590 174.417 176.094 -0.146 0.000 1.027 391 V CA -1.406 60.817 62.300 -0.130 0.000 0.823 391 V CB 1.240 32.986 31.823 -0.130 0.000 1.030 391 V HN 0.264 nan 8.190 nan 0.000 0.457 392 P HA 0.027 nan 4.420 nan 0.000 0.225 392 P C -0.049 177.311 177.300 0.101 0.000 1.156 392 P CA 0.949 64.026 63.100 -0.038 0.000 0.787 392 P CB 0.232 31.940 31.700 0.012 0.000 0.802 393 F N -3.325 116.627 119.950 0.005 0.000 2.668 393 F HA 0.790 5.317 4.527 0.000 0.000 0.309 393 F C -0.703 175.107 175.800 0.016 0.000 1.117 393 F CA -1.149 56.857 58.000 0.011 0.000 0.951 393 F CB 0.959 39.969 39.000 0.016 0.000 1.323 393 F HN -0.346 nan 8.300 nan 0.000 0.451 394 T N -0.155 114.557 114.554 0.263 0.000 2.773 394 T HA 0.834 5.185 4.350 0.000 0.000 0.278 394 T C -1.124 173.690 174.700 0.190 0.000 1.011 394 T CA -0.009 62.200 62.100 0.181 0.000 1.014 394 T CB 1.737 70.658 68.868 0.087 0.000 1.293 394 T HN 1.197 nan 8.240 nan 0.000 0.554 395 T N 0.686 115.311 114.554 0.119 0.000 2.903 395 T HA 0.828 5.178 4.350 0.000 0.000 0.299 395 T C -1.247 173.473 174.700 0.032 0.000 1.093 395 T CA -1.102 61.042 62.100 0.072 0.000 1.002 395 T CB 1.604 70.533 68.868 0.102 0.000 1.127 395 T HN 0.478 nan 8.240 nan 0.000 0.488 396 R N 0.927 121.430 120.500 0.005 0.000 2.744 396 R HA 0.662 5.003 4.340 0.000 0.000 0.279 396 R C -1.007 175.283 176.300 -0.016 0.000 0.977 396 R CA -0.742 55.353 56.100 -0.009 0.000 0.906 396 R CB 2.173 32.466 30.300 -0.011 0.000 1.197 396 R HN 0.843 nan 8.270 nan 0.000 0.463 397 T N 3.097 117.640 114.554 -0.017 0.000 2.756 397 T HA 0.409 4.759 4.350 0.000 0.000 0.290 397 T C 0.577 175.264 174.700 -0.022 0.000 0.985 397 T CA -0.616 61.474 62.100 -0.016 0.000 0.955 397 T CB 0.797 69.664 68.868 -0.002 0.000 0.930 397 T HN 0.226 nan 8.240 nan 0.000 0.451 398 L N 3.763 124.971 121.223 -0.026 0.000 2.490 398 L HA 0.163 4.503 4.340 0.000 0.000 0.274 398 L C 1.047 177.907 176.870 -0.017 0.000 1.201 398 L CA -0.166 54.660 54.840 -0.024 0.000 0.869 398 L CB 0.333 42.377 42.059 -0.026 0.000 1.123 398 L HN 0.748 nan 8.230 nan 0.000 0.484 399 D N 1.117 121.508 120.400 -0.015 0.000 2.440 399 D HA 0.101 4.741 4.640 0.000 0.000 0.216 399 D C -0.107 176.189 176.300 -0.008 0.000 1.150 399 D CA -0.297 53.698 54.000 -0.007 0.000 0.832 399 D CB 0.293 41.093 40.800 0.001 0.000 0.992 399 D HN 0.542 nan 8.370 nan 0.000 0.502 400 K N -0.910 119.482 120.400 -0.013 0.000 2.568 400 K HA 0.470 4.790 4.320 0.000 0.000 0.273 400 K C -3.349 173.243 176.600 -0.013 0.000 0.951 400 K CA -1.736 54.544 56.287 -0.012 0.000 0.854 400 K CB 1.830 34.321 32.500 -0.015 0.000 1.424 400 K HN -0.322 nan 8.250 nan 0.000 0.427 401 P HA 0.060 nan 4.420 nan 0.000 0.267 401 P C -0.875 176.419 177.300 -0.010 0.000 1.205 401 P CA 0.140 63.235 63.100 -0.009 0.000 0.765 401 P CB 0.660 32.356 31.700 -0.006 0.000 0.828 402 T N 1.798 116.348 114.554 -0.008 0.000 2.900 402 T HA 0.385 4.735 4.350 0.000 0.000 0.295 402 T C -0.636 174.067 174.700 0.004 0.000 1.044 402 T CA -0.654 61.441 62.100 -0.007 0.000 0.995 402 T CB 2.024 70.885 68.868 -0.013 0.000 1.072 402 T HN 0.295 nan 8.240 nan 0.000 0.473 403 V N 5.350 125.267 119.914 0.005 0.000 2.417 403 V HA 0.887 5.007 4.120 0.000 0.000 0.291 403 V C -1.277 174.830 176.094 0.023 0.000 1.024 403 V CA -0.780 61.532 62.300 0.019 0.000 0.861 403 V CB 0.594 32.422 31.823 0.008 0.000 0.985 403 V HN 0.828 nan 8.190 nan 0.000 0.436 404 L N 4.474 125.728 121.223 0.053 0.000 2.549 404 L HA 0.831 5.171 4.340 0.000 0.000 0.259 404 L C 0.376 177.319 176.870 0.121 0.000 0.934 404 L CA -0.375 54.497 54.840 0.054 0.000 0.865 404 L CB 1.648 43.723 42.059 0.026 0.000 1.352 404 L HN 1.116 nan 8.230 nan 0.000 0.410 405 G N 0.492 109.355 108.800 0.105 0.000 2.166 405 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 405 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 405 G C 0.446 175.436 174.900 0.149 0.000 0.986 405 G CA 0.974 46.175 45.100 0.168 0.000 0.683 405 G HN 1.153 nan 8.290 nan 0.000 0.527 406 E N -3.419 116.812 120.200 0.051 0.000 3.413 406 E HA -0.222 4.128 4.350 0.000 0.000 0.300 406 E C -0.279 176.208 176.600 -0.187 0.000 0.891 406 E CA 1.104 57.456 56.400 -0.081 0.000 1.050 406 E CB -1.354 28.258 29.700 -0.146 0.000 1.534 406 E HN 0.763 nan 8.360 nan 0.000 0.436 407 Y N -0.061 120.234 120.300 -0.010 0.000 2.341 407 Y HA 0.623 5.174 4.550 0.000 0.000 0.337 407 Y C 0.512 176.401 175.900 -0.019 0.000 1.014 407 Y CA -0.454 57.638 58.100 -0.014 0.000 1.111 407 Y CB 1.574 40.025 38.460 -0.015 0.000 1.194 407 Y HN 0.075 nan 8.280 nan 0.000 0.462 408 A N 5.286 128.174 122.820 0.114 0.000 2.347 408 A HA 0.589 4.909 4.320 0.000 0.000 0.287 408 A C -0.748 176.870 177.584 0.056 0.000 1.199 408 A CA -0.446 51.627 52.037 0.059 0.000 0.851 408 A CB -0.321 18.696 19.000 0.027 0.000 1.118 408 A HN 0.807 nan 8.150 nan 0.000 0.525 409 L N 5.423 126.665 121.223 0.032 0.000 2.296 409 L HA 0.424 4.764 4.340 0.000 0.000 0.286 409 L C -2.032 174.835 176.870 -0.006 0.000 1.023 409 L CA -2.129 52.714 54.840 0.006 0.000 0.812 409 L CB 2.056 44.107 42.059 -0.012 0.000 1.223 409 L HN 0.505 nan 8.230 nan 0.000 0.421 410 P HA 0.047 nan 4.420 nan 0.000 0.274 410 P C -0.790 176.500 177.300 -0.017 0.000 1.237 410 P CA -0.629 62.463 63.100 -0.012 0.000 0.793 410 P CB 0.791 32.483 31.700 -0.013 0.000 0.977 411 K N 0.584 120.977 120.400 -0.012 0.000 2.527 411 K HA 0.123 4.443 4.320 0.000 0.000 0.278 411 K C 1.141 177.732 176.600 -0.014 0.000 0.981 411 K CA 1.216 57.496 56.287 -0.011 0.000 1.009 411 K CB -0.768 31.729 32.500 -0.006 0.000 0.895 411 K HN 0.806 nan 8.250 nan 0.000 0.493 412 G N 2.293 111.084 108.800 -0.014 0.000 2.176 412 G HA2 -0.242 3.719 3.960 0.000 0.000 0.253 412 G HA3 -0.242 3.719 3.960 0.000 0.000 0.253 412 G C 0.093 174.975 174.900 -0.030 0.000 0.979 412 G CA 0.351 45.442 45.100 -0.014 0.000 0.641 412 G HN 0.682 nan 8.290 nan 0.000 0.530 413 T N 1.390 115.919 114.554 -0.042 0.000 2.853 413 T HA 0.408 4.758 4.350 0.000 0.000 0.298 413 T C 0.644 175.298 174.700 -0.077 0.000 0.978 413 T CA 0.111 62.170 62.100 -0.068 0.000 1.152 413 T CB 2.053 70.880 68.868 -0.069 0.000 0.914 413 T HN 0.430 nan 8.240 nan 0.000 0.539 414 V N 5.977 125.822 119.914 -0.114 0.000 2.432 414 V HA 0.291 4.411 4.120 0.000 0.000 0.271 414 V C 0.254 176.253 176.094 -0.157 0.000 1.046 414 V CA -0.453 61.779 62.300 -0.113 0.000 0.945 414 V CB 0.499 32.245 31.823 -0.128 0.000 0.992 414 V HN 0.673 nan 8.190 nan 0.000 0.471 415 L N 4.674 125.824 121.223 -0.120 0.000 2.317 415 L HA 0.541 4.881 4.340 0.000 0.000 0.281 415 L C 0.266 177.027 176.870 -0.182 0.000 1.024 415 L CA -0.241 54.503 54.840 -0.160 0.000 0.810 415 L CB 1.966 43.963 42.059 -0.103 0.000 1.240 415 L HN 0.527 nan 8.230 nan 0.000 0.427 416 T N 4.280 118.620 114.554 -0.356 0.000 2.795 416 T HA 0.522 4.872 4.350 0.000 0.000 0.282 416 T C -0.138 174.428 174.700 -0.222 0.000 0.980 416 T CA -0.421 61.452 62.100 -0.379 0.000 1.012 416 T CB 0.893 69.206 68.868 -0.927 0.000 0.936 416 T HN 0.283 nan 8.240 nan 0.000 0.457 417 L N 4.061 125.261 121.223 -0.039 0.000 2.276 417 L HA 0.441 4.781 4.340 0.000 0.000 0.286 417 L C 0.419 177.352 176.870 0.105 0.000 1.024 417 L CA -0.859 53.998 54.840 0.028 0.000 0.826 417 L CB 0.630 42.723 42.059 0.057 0.000 1.211 417 L HN 0.505 nan 8.230 nan 0.000 0.422 418 N N 2.028 120.781 118.700 0.089 0.000 2.469 418 N HA 0.095 4.835 4.740 0.000 0.000 0.239 418 N C 0.908 176.476 175.510 0.097 0.000 1.053 418 N CA -0.088 53.050 53.050 0.146 0.000 0.937 418 N CB 1.482 40.066 38.487 0.161 0.000 1.163 418 N HN 0.691 nan 8.380 nan 0.000 0.509 419 T N 0.179 114.802 114.554 0.116 0.000 3.044 419 T HA -0.067 4.284 4.350 0.000 0.000 0.255 419 T C 1.450 176.198 174.700 0.081 0.000 1.073 419 T CA 0.488 62.636 62.100 0.080 0.000 1.125 419 T CB 0.016 68.909 68.868 0.041 0.000 0.908 419 T HN 0.490 nan 8.240 nan 0.000 0.480 420 Q N 0.567 120.419 119.800 0.087 0.000 2.135 420 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 420 Q C 2.181 178.240 176.000 0.098 0.000 0.981 420 Q CA 1.361 57.211 55.803 0.079 0.000 0.856 420 Q CB -0.285 28.509 28.738 0.093 0.000 0.902 420 Q HN 0.447 nan 8.270 nan 0.000 0.425 421 V N 0.835 120.809 119.914 0.100 0.000 2.667 421 V HA -0.212 3.908 4.120 0.000 0.000 0.252 421 V C 2.127 178.280 176.094 0.098 0.000 1.065 421 V CA 1.029 63.380 62.300 0.084 0.000 1.083 421 V CB -0.292 31.549 31.823 0.031 0.000 0.692 421 V HN 0.392 nan 8.190 nan 0.000 0.468 422 L N 0.145 121.440 121.223 0.119 0.000 2.127 422 L HA -0.101 4.239 4.340 0.000 0.000 0.211 422 L C 2.430 179.506 176.870 0.345 0.000 1.089 422 L CA 1.674 56.630 54.840 0.193 0.000 0.757 422 L CB -0.911 41.275 42.059 0.212 0.000 0.899 422 L HN 0.464 nan 8.230 nan 0.000 0.434 423 G N -1.026 107.949 108.800 0.292 0.000 2.623 423 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 423 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 423 G C 1.664 176.690 174.900 0.211 0.000 1.138 423 G CA 0.707 45.960 45.100 0.255 0.000 0.794 423 G HN 0.466 nan 8.290 nan 0.000 0.535 424 S N 0.275 116.086 115.700 0.186 0.000 2.558 424 S HA 0.132 4.602 4.470 0.000 0.000 0.217 424 S C 1.229 175.930 174.600 0.168 0.000 0.975 424 S CA 0.498 58.787 58.200 0.149 0.000 0.912 424 S CB -0.138 63.128 63.200 0.111 0.000 0.776 424 S HN 0.364 nan 8.310 nan 0.000 0.526 425 S N 0.811 116.634 115.700 0.204 0.000 2.452 425 S HA 0.420 4.890 4.470 0.000 0.000 0.284 425 S C 0.553 175.238 174.600 0.143 0.000 1.171 425 S CA -0.491 57.795 58.200 0.144 0.000 1.064 425 S CB 1.418 64.679 63.200 0.100 0.000 0.967 425 S HN 0.250 nan 8.310 nan 0.000 0.484 426 E N 2.774 123.039 120.200 0.108 0.000 2.267 426 E HA -0.179 4.171 4.350 0.000 0.000 0.197 426 E C 1.190 177.807 176.600 0.028 0.000 0.998 426 E CA 1.545 57.997 56.400 0.086 0.000 0.830 426 E CB -0.296 29.448 29.700 0.074 0.000 0.751 426 E HN 0.914 nan 8.360 nan 0.000 0.491 427 D N -0.951 119.455 120.400 0.010 0.000 2.144 427 D HA -0.109 4.531 4.640 0.000 0.000 0.199 427 D C 1.177 177.409 176.300 -0.113 0.000 0.984 427 D CA 1.531 55.512 54.000 -0.033 0.000 0.834 427 D CB 0.019 40.809 40.800 -0.015 0.000 0.955 427 D HN 0.327 nan 8.370 nan 0.000 0.465 428 N N -1.984 116.607 118.700 -0.182 0.000 2.415 428 N HA 0.122 4.862 4.740 0.000 0.000 0.174 428 N C -0.593 174.406 175.510 -0.851 0.000 1.048 428 N CA 0.104 52.842 53.050 -0.520 0.000 0.895 428 N CB 0.612 38.734 38.487 -0.608 0.000 1.036 428 N HN 0.024 nan 8.380 nan 0.000 0.449 429 F N 1.091 121.006 119.950 -0.057 0.000 2.579 429 F HA 0.271 4.798 4.527 0.000 0.000 0.325 429 F C -0.242 175.511 175.800 -0.079 0.000 1.162 429 F CA -1.233 56.701 58.000 -0.111 0.000 0.946 429 F CB 1.441 40.369 39.000 -0.120 0.000 1.211 429 F HN -0.181 nan 8.300 nan 0.000 0.447 430 E N 3.375 123.609 120.200 0.057 0.000 2.417 430 E HA 0.028 4.378 4.350 0.000 0.000 0.261 430 E C -0.634 175.981 176.600 0.025 0.000 1.000 430 E CA 0.401 56.816 56.400 0.025 0.000 0.919 430 E CB 0.225 29.916 29.700 -0.016 0.000 0.955 430 E HN 0.552 nan 8.360 nan 0.000 0.455 431 D N 3.413 123.845 120.400 0.054 0.000 2.828 431 D HA -0.159 4.481 4.640 0.000 0.000 0.241 431 D C 0.435 176.717 176.300 -0.030 0.000 1.142 431 D CA 0.859 54.871 54.000 0.021 0.000 0.755 431 D CB -1.272 39.469 40.800 -0.099 0.000 1.014 431 D HN 0.359 nan 8.370 nan 0.000 0.420 432 S N 0.027 115.810 115.700 0.140 0.000 2.372 432 S HA -0.261 4.209 4.470 0.000 0.000 0.227 432 S C 1.740 176.380 174.600 0.066 0.000 1.044 432 S CA 1.644 59.922 58.200 0.131 0.000 1.050 432 S CB -0.260 63.057 63.200 0.195 0.000 0.901 432 S HN 0.712 nan 8.310 nan 0.000 0.447 433 H N 0.079 119.174 119.070 0.042 0.000 2.561 433 H HA 0.216 4.772 4.556 0.000 0.000 0.278 433 H C 0.447 175.810 175.328 0.059 0.000 1.014 433 H CA 0.676 56.751 56.048 0.046 0.000 1.211 433 H CB -0.170 29.618 29.762 0.043 0.000 1.365 433 H HN 0.096 nan 8.280 nan 0.000 0.594 434 K N 0.836 121.011 120.400 -0.376 0.000 2.185 434 K HA 0.192 4.512 4.320 0.000 0.000 0.269 434 K C -1.356 175.210 176.600 -0.057 0.000 0.987 434 K CA -0.971 55.163 56.287 -0.255 0.000 0.865 434 K CB 0.398 32.672 32.500 -0.377 0.000 1.090 434 K HN 0.091 nan 8.250 nan 0.000 0.450 435 F N 4.697 124.596 119.950 -0.084 0.000 2.541 435 F HA 0.206 4.734 4.527 0.000 0.000 0.347 435 F C -0.087 175.697 175.800 -0.028 0.000 1.242 435 F CA 0.188 58.163 58.000 -0.042 0.000 1.123 435 F CB 0.112 39.103 39.000 -0.014 0.000 1.354 435 F HN 0.321 nan 8.300 nan 0.000 0.621 436 R N 7.046 127.332 120.500 -0.356 0.000 2.443 436 R HA 0.207 4.547 4.340 0.000 0.000 0.287 436 R C -2.070 174.036 176.300 -0.324 0.000 1.425 436 R CA -1.581 54.364 56.100 -0.258 0.000 1.300 436 R CB 0.961 31.177 30.300 -0.140 0.000 1.129 436 R HN 0.330 nan 8.270 nan 0.000 0.577 437 P HA -0.179 nan 4.420 nan 0.000 0.218 437 P C 0.414 177.670 177.300 -0.074 0.000 1.146 437 P CA 1.181 64.095 63.100 -0.309 0.000 0.813 437 P CB 0.442 31.733 31.700 -0.682 0.000 0.778 438 E N -0.224 119.975 120.200 -0.001 0.000 2.219 438 E HA -0.221 4.129 4.350 0.000 0.000 0.198 438 E C 2.015 178.602 176.600 -0.021 0.000 0.998 438 E CA 1.013 57.459 56.400 0.077 0.000 0.818 438 E CB -0.790 28.965 29.700 0.091 0.000 0.741 438 E HN 0.425 nan 8.360 nan 0.000 0.477 439 R N -0.100 120.307 120.500 -0.155 0.000 2.193 439 R HA -0.140 4.200 4.340 0.000 0.000 0.229 439 R C 1.144 177.211 176.300 -0.388 0.000 1.110 439 R CA 1.364 57.279 56.100 -0.308 0.000 0.988 439 R CB -0.630 29.392 30.300 -0.463 0.000 0.871 439 R HN 0.280 nan 8.270 nan 0.000 0.458 440 W N 0.682 121.934 121.300 -0.080 0.000 2.905 440 W HA 0.250 4.910 4.660 0.000 0.000 0.251 440 W C 1.511 178.011 176.519 -0.031 0.000 1.305 440 W CA -0.116 57.189 57.345 -0.066 0.000 1.465 440 W CB 0.259 29.648 29.460 -0.119 0.000 1.122 440 W HN -0.014 nan 8.180 nan 0.000 0.659 441 L N -0.216 121.083 121.223 0.126 0.000 2.609 441 L HA 0.134 4.474 4.340 0.000 0.000 0.230 441 L C 0.617 177.520 176.870 0.056 0.000 1.087 441 L CA -0.025 54.877 54.840 0.104 0.000 0.874 441 L CB -0.243 41.890 42.059 0.123 0.000 1.114 441 L HN -0.181 nan 8.230 nan 0.000 0.488 442 Q N 0.361 120.173 119.800 0.020 0.000 2.286 442 Q HA 0.166 4.506 4.340 0.000 0.000 0.257 442 Q C 0.364 176.363 176.000 -0.002 0.000 0.941 442 Q CA -0.211 55.594 55.803 0.003 0.000 0.912 442 Q CB 0.632 29.360 28.738 -0.017 0.000 1.192 442 Q HN -0.049 nan 8.270 nan 0.000 0.410 443 K N 2.368 122.771 120.400 0.005 0.000 2.305 443 K HA -0.069 4.252 4.320 0.000 0.000 0.199 443 K C 0.707 177.304 176.600 -0.005 0.000 1.047 443 K CA 0.575 56.865 56.287 0.005 0.000 0.976 443 K CB 0.303 32.810 32.500 0.011 0.000 0.765 443 K HN 0.826 nan 8.250 nan 0.000 0.474 444 E N 1.845 122.039 120.200 -0.011 0.000 2.516 444 E HA -0.086 4.264 4.350 0.000 0.000 0.199 444 E C 0.145 176.730 176.600 -0.024 0.000 1.069 444 E CA 0.553 56.944 56.400 -0.014 0.000 0.876 444 E CB -0.137 29.555 29.700 -0.013 0.000 0.843 444 E HN 0.101 nan 8.360 nan 0.000 0.530 445 K N 0.988 121.367 120.400 -0.035 0.000 2.739 445 K HA 0.169 4.490 4.320 0.000 0.000 0.288 445 K C -1.432 175.127 176.600 -0.069 0.000 1.142 445 K CA -0.542 55.713 56.287 -0.053 0.000 1.060 445 K CB 0.986 33.448 32.500 -0.064 0.000 1.338 445 K HN -0.238 nan 8.250 nan 0.000 0.514 446 K N 4.238 124.606 120.400 -0.054 0.000 2.234 446 K HA 0.307 4.628 4.320 0.000 0.000 0.282 446 K C -0.093 176.458 176.600 -0.081 0.000 1.039 446 K CA -0.693 55.566 56.287 -0.047 0.000 0.928 446 K CB 0.506 32.999 32.500 -0.011 0.000 1.039 446 K HN 0.482 nan 8.250 nan 0.000 0.470 447 I N 3.635 124.146 120.570 -0.098 0.000 2.556 447 I HA 0.009 4.179 4.170 0.000 0.000 0.284 447 I C 0.665 176.760 176.117 -0.037 0.000 1.114 447 I CA -0.331 60.885 61.300 -0.140 0.000 1.418 447 I CB 0.141 38.053 38.000 -0.147 0.000 1.394 447 I HN 0.614 nan 8.210 nan 0.000 0.552 448 N N 9.835 128.491 118.700 -0.074 0.000 2.468 448 N HA 0.067 4.807 4.740 0.000 0.000 0.265 448 N C -1.455 174.106 175.510 0.085 0.000 1.199 448 N CA -1.444 51.622 53.050 0.028 0.000 0.928 448 N CB 1.008 39.512 38.487 0.028 0.000 1.059 448 N HN 0.325 nan 8.380 nan 0.000 0.467 449 P HA -0.112 nan 4.420 nan 0.000 0.219 449 P C 0.620 177.793 177.300 -0.211 0.000 1.146 449 P CA 1.232 64.279 63.100 -0.088 0.000 0.808 449 P CB -0.040 31.489 31.700 -0.284 0.000 0.779 450 F N -0.259 119.735 119.950 0.073 0.000 2.804 450 F HA 0.242 4.769 4.527 0.000 0.000 0.303 450 F C 2.188 178.043 175.800 0.092 0.000 1.154 450 F CA 0.283 58.319 58.000 0.060 0.000 1.401 450 F CB -0.656 38.363 39.000 0.031 0.000 1.106 450 F HN -0.058 nan 8.300 nan 0.000 0.568 451 A N -1.489 121.476 122.820 0.242 0.000 2.308 451 A HA 0.080 4.400 4.320 0.000 0.000 0.217 451 A C -0.056 177.827 177.584 0.499 0.000 1.216 451 A CA 0.304 52.493 52.037 0.254 0.000 0.864 451 A CB -0.550 18.434 19.000 -0.026 0.000 0.902 451 A HN 0.350 nan 8.150 nan 0.000 0.499 452 H N -0.639 118.616 119.070 0.308 0.000 2.974 452 H HA 0.564 5.120 4.556 0.000 0.000 0.285 452 H C -1.201 174.212 175.328 0.141 0.000 1.227 452 H CA -0.596 55.633 56.048 0.302 0.000 1.569 452 H CB 0.166 30.215 29.762 0.478 0.000 1.648 452 H HN 0.053 nan 8.280 nan 0.000 0.521 453 L N 6.958 128.107 121.223 -0.123 0.000 2.913 453 L HA 0.297 4.637 4.340 0.000 0.000 0.283 453 L C -1.615 175.144 176.870 -0.186 0.000 1.336 453 L CA -1.207 53.558 54.840 -0.125 0.000 0.815 453 L CB 1.266 43.329 42.059 0.006 0.000 1.188 453 L HN 0.463 nan 8.230 nan 0.000 0.551 454 P HA -0.115 nan 4.420 nan 0.000 0.225 454 P C 0.740 177.731 177.300 -0.515 0.000 1.148 454 P CA 1.221 64.052 63.100 -0.448 0.000 0.779 454 P CB 0.096 31.431 31.700 -0.607 0.000 0.780 455 F N -0.345 119.533 119.950 -0.120 0.000 2.708 455 F HA 0.453 4.980 4.527 0.000 0.000 0.300 455 F C 1.714 177.493 175.800 -0.035 0.000 1.118 455 F CA 0.390 58.351 58.000 -0.065 0.000 1.307 455 F CB -0.071 38.889 39.000 -0.066 0.000 0.986 455 F HN 0.031 nan 8.300 nan 0.000 0.522 456 G N 1.272 110.117 108.800 0.076 0.000 2.642 456 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 456 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 456 G C -0.968 173.977 174.900 0.076 0.000 1.338 456 G CA -0.242 44.905 45.100 0.078 0.000 0.883 456 G HN 0.332 nan 8.290 nan 0.000 0.570 457 I N 0.017 120.641 120.570 0.090 0.000 2.752 457 I HA 0.611 4.781 4.170 0.000 0.000 0.295 457 I C 0.723 176.921 176.117 0.135 0.000 1.219 457 I CA 0.834 62.180 61.300 0.076 0.000 1.030 457 I CB 1.523 39.596 38.000 0.122 0.000 1.259 457 I HN 2.796 nan 8.210 nan 0.000 0.423 458 G N 5.990 114.858 108.800 0.115 0.000 2.632 458 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 458 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 458 G C 0.207 175.282 174.900 0.292 0.000 1.341 458 G CA 0.247 45.555 45.100 0.346 0.000 0.880 458 G HN 0.775 nan 8.290 nan 0.000 0.566 459 K N -0.046 120.553 120.400 0.333 0.000 2.211 459 K HA -0.035 4.285 4.320 0.000 0.000 0.203 459 K C 2.207 179.080 176.600 0.454 0.000 1.050 459 K CA 1.463 57.968 56.287 0.364 0.000 0.945 459 K CB 0.038 32.785 32.500 0.412 0.000 0.732 459 K HN 0.357 nan 8.250 nan 0.000 0.451 460 R N 1.484 122.180 120.500 0.326 0.000 2.552 460 R HA 0.148 4.488 4.340 0.000 0.000 0.314 460 R C 0.397 176.827 176.300 0.217 0.000 1.041 460 R CA -0.201 56.086 56.100 0.311 0.000 1.076 460 R CB -0.064 30.216 30.300 -0.032 0.000 1.290 460 R HN 0.135 nan 8.270 nan 0.000 0.563 461 M N -1.372 118.348 119.600 0.200 0.000 2.113 461 M HA 0.128 4.608 4.480 0.000 0.000 0.288 461 M C 0.248 176.645 176.300 0.161 0.000 1.225 461 M CA -0.356 55.038 55.300 0.158 0.000 1.148 461 M CB 0.434 33.109 32.600 0.125 0.000 1.388 461 M HN 0.039 nan 8.290 nan 0.000 0.469 462 C N 1.985 121.383 119.300 0.162 0.000 2.523 462 C HA 0.042 4.502 4.460 0.000 0.000 0.406 462 C C 1.696 176.728 174.990 0.069 0.000 1.449 462 C CA -0.038 59.072 59.018 0.152 0.000 1.588 462 C CB -1.351 26.555 27.740 0.278 0.000 2.514 462 C HN 0.950 nan 8.230 nan 0.000 0.606 463 I N 4.271 124.881 120.570 0.066 0.000 3.059 463 I HA 0.144 4.314 4.170 0.000 0.000 0.270 463 I C 1.935 178.034 176.117 -0.031 0.000 1.238 463 I CA 1.297 62.613 61.300 0.027 0.000 1.478 463 I CB -0.030 38.000 38.000 0.049 0.000 1.097 463 I HN 0.911 nan 8.210 nan 0.000 0.455 464 G N 0.073 108.850 108.800 -0.037 0.000 3.088 464 G HA2 -0.024 3.936 3.960 0.000 0.000 0.217 464 G HA3 -0.024 3.936 3.960 0.000 0.000 0.217 464 G C 1.508 176.306 174.900 -0.171 0.000 1.159 464 G CA -0.333 44.720 45.100 -0.077 0.000 0.760 464 G HN 0.152 nan 8.290 nan 0.000 0.550 465 R N 0.892 121.198 120.500 -0.324 0.000 2.115 465 R HA -0.129 4.211 4.340 0.000 0.000 0.239 465 R C 2.480 178.463 176.300 -0.529 0.000 1.133 465 R CA 1.486 57.106 56.100 -0.800 0.000 0.935 465 R CB -0.221 29.548 30.300 -0.886 0.000 0.853 465 R HN 0.231 nan 8.270 nan 0.000 0.433 466 R N 0.221 120.523 120.500 -0.330 0.000 2.092 466 R HA -0.134 4.206 4.340 0.000 0.000 0.231 466 R C 2.304 178.500 176.300 -0.174 0.000 1.119 466 R CA 0.914 56.881 56.100 -0.223 0.000 0.970 466 R CB -0.546 29.662 30.300 -0.154 0.000 0.864 466 R HN 0.228 nan 8.270 nan 0.000 0.440 467 L N 1.004 122.129 121.223 -0.164 0.000 2.056 467 L HA -0.041 4.299 4.340 0.000 0.000 0.207 467 L C 2.230 179.032 176.870 -0.113 0.000 1.078 467 L CA 1.825 56.584 54.840 -0.136 0.000 0.749 467 L CB -0.778 41.194 42.059 -0.146 0.000 0.901 467 L HN 0.088 nan 8.230 nan 0.000 0.433 468 A N -0.822 121.932 122.820 -0.111 0.000 1.898 468 A HA -0.205 4.115 4.320 0.000 0.000 0.216 468 A C 2.179 179.732 177.584 -0.052 0.000 1.181 468 A CA 1.690 53.709 52.037 -0.031 0.000 0.620 468 A CB -0.602 18.450 19.000 0.085 0.000 0.819 468 A HN 0.591 nan 8.150 nan 0.000 0.442 469 E N -0.830 119.271 120.200 -0.165 0.000 2.110 469 E HA -0.177 4.173 4.350 0.000 0.000 0.193 469 E C 1.912 178.237 176.600 -0.459 0.000 0.988 469 E CA 1.137 57.323 56.400 -0.357 0.000 0.804 469 E CB -0.215 29.270 29.700 -0.358 0.000 0.745 469 E HN 0.495 nan 8.360 nan 0.000 0.458 470 L N 1.326 122.443 121.223 -0.175 0.000 2.056 470 L HA -0.205 4.135 4.340 0.000 0.000 0.207 470 L C 2.068 178.969 176.870 0.052 0.000 1.078 470 L CA 1.753 56.581 54.840 -0.021 0.000 0.749 470 L CB -0.266 41.795 42.059 0.003 0.000 0.901 470 L HN 0.057 nan 8.230 nan 0.000 0.433 471 Q N -0.866 118.966 119.800 0.053 0.000 2.084 471 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 471 Q C 2.253 178.415 176.000 0.271 0.000 0.978 471 Q CA 1.826 57.745 55.803 0.193 0.000 0.844 471 Q CB -0.200 28.636 28.738 0.163 0.000 0.898 471 Q HN 0.523 nan 8.270 nan 0.000 0.426 472 L N -0.935 120.381 121.223 0.154 0.000 2.131 472 L HA -0.125 4.215 4.340 0.000 0.000 0.206 472 L C 2.109 179.082 176.870 0.172 0.000 1.087 472 L CA 0.984 55.911 54.840 0.146 0.000 0.767 472 L CB -0.425 41.694 42.059 0.100 0.000 0.917 472 L HN 0.309 nan 8.230 nan 0.000 0.441 473 H N -0.163 118.984 119.070 0.129 0.000 2.319 473 H HA -0.171 4.385 4.556 0.000 0.000 0.299 473 H C 2.345 177.756 175.328 0.139 0.000 1.092 473 H CA 1.219 57.333 56.048 0.110 0.000 1.302 473 H CB 0.040 29.852 29.762 0.083 0.000 1.373 473 H HN 0.218 nan 8.280 nan 0.000 0.497 474 L N 0.135 121.541 121.223 0.305 0.000 2.093 474 L HA -0.118 4.222 4.340 0.000 0.000 0.208 474 L C 2.905 180.005 176.870 0.384 0.000 1.085 474 L CA 0.581 55.620 54.840 0.332 0.000 0.755 474 L CB -0.405 41.853 42.059 0.332 0.000 0.904 474 L HN 0.322 nan 8.230 nan 0.000 0.435 475 A N 0.393 123.355 122.820 0.236 0.000 1.883 475 A HA -0.208 4.112 4.320 0.000 0.000 0.217 475 A C 2.281 179.962 177.584 0.161 0.000 1.186 475 A CA 1.597 53.680 52.037 0.076 0.000 0.624 475 A CB -0.773 18.092 19.000 -0.225 0.000 0.822 475 A HN 0.336 nan 8.150 nan 0.000 0.444 476 L N -0.737 120.586 121.223 0.167 0.000 1.989 476 L HA -0.291 4.049 4.340 0.000 0.000 0.211 476 L C 2.853 179.824 176.870 0.169 0.000 1.071 476 L CA 1.635 56.575 54.840 0.166 0.000 0.749 476 L CB -0.777 41.383 42.059 0.169 0.000 0.890 476 L HN 0.546 nan 8.230 nan 0.000 0.431 477 C N -0.896 118.499 119.300 0.158 0.000 2.349 477 C HA -0.260 4.200 4.460 0.000 0.000 0.274 477 C C 2.469 177.489 174.990 0.049 0.000 1.178 477 C CA 0.892 59.950 59.018 0.066 0.000 1.769 477 C CB -1.346 26.402 27.740 0.013 0.000 2.047 477 C HN 0.642 nan 8.230 nan 0.000 0.448 478 W N 0.848 122.178 121.300 0.051 0.000 2.332 478 W HA -0.099 4.561 4.660 0.000 0.000 0.321 478 W C 2.383 178.937 176.519 0.059 0.000 1.219 478 W CA 1.312 58.682 57.345 0.042 0.000 1.277 478 W CB -0.797 28.688 29.460 0.042 0.000 1.161 478 W HN 0.274 nan 8.180 nan 0.000 0.476 479 I N -0.456 120.309 120.570 0.326 0.000 2.286 479 I HA -0.318 3.852 4.170 0.000 0.000 0.248 479 I C 2.153 178.441 176.117 0.285 0.000 1.115 479 I CA 0.927 62.418 61.300 0.317 0.000 1.392 479 I CB -0.608 37.557 38.000 0.274 0.000 1.065 479 I HN -0.022 nan 8.210 nan 0.000 0.418 480 I N 0.273 120.957 120.570 0.189 0.000 2.406 480 I HA -0.201 3.969 4.170 0.000 0.000 0.249 480 I C 2.530 178.690 176.117 0.071 0.000 1.122 480 I CA 1.379 62.761 61.300 0.137 0.000 1.431 480 I CB -1.063 37.002 38.000 0.109 0.000 1.087 480 I HN 0.362 nan 8.210 nan 0.000 0.424 481 Q N 0.490 120.302 119.800 0.021 0.000 2.045 481 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 481 Q C 2.275 178.232 176.000 -0.073 0.000 0.991 481 Q CA 2.125 57.897 55.803 -0.052 0.000 0.851 481 Q CB -0.062 28.597 28.738 -0.132 0.000 0.911 481 Q HN 0.384 nan 8.270 nan 0.000 0.418 482 K N -1.105 119.236 120.400 -0.098 0.000 2.076 482 K HA -0.038 4.282 4.320 0.000 0.000 0.204 482 K C -0.142 176.224 176.600 -0.390 0.000 1.051 482 K CA 0.669 56.757 56.287 -0.332 0.000 0.949 482 K CB 0.327 32.500 32.500 -0.546 0.000 0.726 482 K HN 0.033 nan 8.250 nan 0.000 0.443 483 Y N -0.318 120.038 120.300 0.094 0.000 2.598 483 Y HA 0.274 4.824 4.550 0.000 0.000 0.340 483 Y C -0.932 175.024 175.900 0.092 0.000 1.038 483 Y CA -1.344 56.829 58.100 0.122 0.000 1.100 483 Y CB 1.744 40.352 38.460 0.247 0.000 1.281 483 Y HN -0.095 nan 8.280 nan 0.000 0.488 484 D N 0.914 121.469 120.400 0.258 0.000 2.217 484 D HA 0.470 5.110 4.640 0.000 0.000 0.243 484 D C -1.279 175.051 176.300 0.050 0.000 1.054 484 D CA -0.299 53.774 54.000 0.121 0.000 0.838 484 D CB 0.962 41.802 40.800 0.066 0.000 1.162 484 D HN 0.270 nan 8.370 nan 0.000 0.472 485 I N 3.925 124.475 120.570 -0.034 0.000 2.371 485 I HA 0.261 4.431 4.170 0.000 0.000 0.290 485 I C -0.267 175.734 176.117 -0.194 0.000 1.028 485 I CA -0.551 60.612 61.300 -0.228 0.000 1.345 485 I CB 1.147 39.011 38.000 -0.226 0.000 1.407 485 I HN 0.151 nan 8.210 nan 0.000 0.501 486 V N 3.371 123.139 119.914 -0.244 0.000 2.588 486 V HA 0.901 5.021 4.120 0.000 0.000 0.304 486 V C 0.082 176.069 176.094 -0.177 0.000 1.042 486 V CA -0.996 61.205 62.300 -0.165 0.000 0.877 486 V CB 1.382 33.142 31.823 -0.105 0.000 0.996 486 V HN 0.826 nan 8.190 nan 0.000 0.425 487 A N 3.346 126.078 122.820 -0.146 0.000 2.440 487 A HA 0.542 4.862 4.320 0.000 0.000 0.251 487 A C 1.250 178.786 177.584 -0.081 0.000 1.089 487 A CA 0.368 52.332 52.037 -0.121 0.000 0.779 487 A CB 0.440 19.366 19.000 -0.123 0.000 1.022 487 A HN 1.644 nan 8.150 nan 0.000 0.492 488 T N -1.247 113.271 114.554 -0.060 0.000 3.081 488 T HA 0.268 4.618 4.350 0.000 0.000 0.250 488 T C 0.187 174.874 174.700 -0.020 0.000 1.100 488 T CA 0.713 62.790 62.100 -0.038 0.000 1.038 488 T CB -0.468 68.381 68.868 -0.031 0.000 0.962 488 T HN 0.879 nan 8.240 nan 0.000 0.516 489 D N -0.440 119.951 120.400 -0.015 0.000 2.768 489 D HA 0.259 4.900 4.640 0.000 0.000 0.327 489 D C -0.576 175.725 176.300 0.001 0.000 1.302 489 D CA -0.936 53.063 54.000 -0.001 0.000 0.897 489 D CB 0.128 40.935 40.800 0.012 0.000 1.420 489 D HN -0.145 nan 8.370 nan 0.000 0.494 490 N N -0.845 117.862 118.700 0.012 0.000 2.143 490 N HA 0.063 4.803 4.740 0.000 0.000 0.229 490 N C -0.606 174.927 175.510 0.040 0.000 1.294 490 N CA -0.188 52.873 53.050 0.018 0.000 0.883 490 N CB 0.913 39.403 38.487 0.006 0.000 1.148 490 N HN 0.360 nan 8.380 nan 0.000 0.511 491 E N 1.988 122.213 120.200 0.041 0.000 2.438 491 E HA 0.118 4.469 4.350 0.000 0.000 0.261 491 E C -2.079 174.564 176.600 0.071 0.000 1.103 491 E CA -1.172 55.255 56.400 0.045 0.000 0.959 491 E CB -0.084 29.637 29.700 0.034 0.000 0.958 491 E HN 0.093 nan 8.360 nan 0.000 0.447 492 P HA 0.028 nan 4.420 nan 0.000 0.269 492 P C -0.752 176.593 177.300 0.076 0.000 1.209 492 P CA -0.015 63.130 63.100 0.075 0.000 0.776 492 P CB 0.500 32.229 31.700 0.048 0.000 0.876 493 V N 2.687 122.654 119.914 0.088 0.000 2.376 493 V HA 0.202 4.322 4.120 0.000 0.000 0.287 493 V C 0.296 176.409 176.094 0.031 0.000 1.015 493 V CA -0.553 61.766 62.300 0.032 0.000 0.834 493 V CB 0.962 32.745 31.823 -0.066 0.000 1.001 493 V HN 0.492 nan 8.190 nan 0.000 0.428 494 E N 4.611 124.830 120.200 0.032 0.000 2.354 494 E HA 0.446 4.796 4.350 0.000 0.000 0.269 494 E C -0.600 176.048 176.600 0.079 0.000 1.036 494 E CA -0.248 56.183 56.400 0.051 0.000 0.876 494 E CB 1.181 30.906 29.700 0.041 0.000 1.009 494 E HN 0.572 nan 8.360 nan 0.000 0.416 495 M N 3.372 123.043 119.600 0.119 0.000 2.238 495 M HA 0.340 4.821 4.480 0.000 0.000 0.350 495 M C -0.606 175.790 176.300 0.161 0.000 1.138 495 M CA -0.343 55.034 55.300 0.128 0.000 1.040 495 M CB 0.789 33.405 32.600 0.026 0.000 1.639 495 M HN 0.233 nan 8.290 nan 0.000 0.451 496 L N 1.270 122.547 121.223 0.091 0.000 2.334 496 L HA 0.448 4.788 4.340 0.000 0.000 0.270 496 L C -0.444 176.462 176.870 0.061 0.000 1.018 496 L CA -0.985 53.930 54.840 0.125 0.000 0.811 496 L CB 1.381 43.480 42.059 0.067 0.000 1.271 496 L HN 0.613 nan 8.230 nan 0.000 0.443 497 H N 2.489 121.577 119.070 0.030 0.000 2.746 497 H HA 0.432 4.988 4.556 0.000 0.000 0.269 497 H C -0.950 174.389 175.328 0.019 0.000 1.248 497 H CA -0.184 55.859 56.048 -0.008 0.000 1.258 497 H CB 0.186 30.004 29.762 0.093 0.000 1.441 497 H HN 0.343 nan 8.280 nan 0.000 0.508 498 L N 5.103 126.158 121.223 -0.280 0.000 2.599 498 L HA 0.307 4.648 4.340 0.000 0.000 0.241 498 L C 1.305 177.998 176.870 -0.295 0.000 1.207 498 L CA 0.076 54.779 54.840 -0.228 0.000 0.987 498 L CB 0.739 42.739 42.059 -0.098 0.000 1.318 498 L HN 0.989 nan 8.230 nan 0.000 0.458 499 G N 1.668 110.165 108.800 -0.505 0.000 2.377 499 G HA2 -0.335 3.625 3.960 0.000 0.000 0.250 499 G HA3 -0.335 3.625 3.960 0.000 0.000 0.250 499 G C -0.026 174.678 174.900 -0.326 0.000 1.039 499 G CA 0.810 45.707 45.100 -0.337 0.000 0.625 499 G HN 0.481 nan 8.290 nan 0.000 0.526 500 I N -0.559 119.817 120.570 -0.323 0.000 2.984 500 I HA 0.498 4.669 4.170 0.000 0.000 0.303 500 I C -0.746 175.334 176.117 -0.061 0.000 1.381 500 I CA -1.254 59.984 61.300 -0.104 0.000 0.988 500 I CB 1.469 39.470 38.000 0.003 0.000 1.307 500 I HN 0.033 nan 8.210 nan 0.000 0.460 501 L N 6.083 127.330 121.223 0.041 0.000 2.361 501 L HA 0.477 4.817 4.340 0.000 0.000 0.278 501 L C -0.550 176.441 176.870 0.203 0.000 1.113 501 L CA -0.382 54.486 54.840 0.047 0.000 0.849 501 L CB 0.833 42.845 42.059 -0.078 0.000 1.155 501 L HN 0.405 nan 8.230 nan 0.000 0.452 502 V N 2.166 122.129 119.914 0.083 0.000 3.078 502 V HA 0.673 4.794 4.120 0.000 0.000 0.311 502 V C -2.735 173.340 176.094 -0.032 0.000 1.138 502 V CA -2.612 59.632 62.300 -0.093 0.000 1.007 502 V CB 1.906 33.510 31.823 -0.364 0.000 1.045 502 V HN 0.414 nan 8.190 nan 0.000 0.432 503 P HA 0.265 nan 4.420 nan 0.000 0.271 503 P C 0.846 178.083 177.300 -0.104 0.000 1.218 503 P CA 0.153 63.175 63.100 -0.131 0.000 0.780 503 P CB 1.011 32.527 31.700 -0.307 0.000 0.901 504 S N 2.249 117.922 115.700 -0.045 0.000 2.453 504 S HA -0.063 4.407 4.470 0.000 0.000 0.231 504 S C 0.727 175.301 174.600 -0.044 0.000 1.005 504 S CA 0.278 58.459 58.200 -0.032 0.000 0.949 504 S CB -0.444 62.753 63.200 -0.006 0.000 0.774 504 S HN 0.587 nan 8.310 nan 0.000 0.510 505 R N 0.157 120.622 120.500 -0.057 0.000 2.837 505 R HA 0.488 4.828 4.340 0.000 0.000 0.271 505 R C -1.098 175.161 176.300 -0.068 0.000 0.993 505 R CA -0.921 55.151 56.100 -0.048 0.000 0.931 505 R CB 0.674 30.959 30.300 -0.026 0.000 1.206 505 R HN -0.132 nan 8.270 nan 0.000 0.474 506 E N 1.593 121.765 120.200 -0.046 0.000 2.765 506 E HA -0.095 4.255 4.350 0.000 0.000 0.256 506 E C -0.449 176.123 176.600 -0.046 0.000 0.935 506 E CA 0.191 56.567 56.400 -0.041 0.000 0.954 506 E CB 0.353 30.044 29.700 -0.015 0.000 0.908 506 E HN 0.399 nan 8.360 nan 0.000 0.500 507 L N 7.920 129.104 121.223 -0.065 0.000 2.540 507 L HA 0.028 4.368 4.340 0.000 0.000 0.276 507 L C -1.715 175.158 176.870 0.006 0.000 1.212 507 L CA -0.595 54.214 54.840 -0.052 0.000 0.893 507 L CB 0.378 42.390 42.059 -0.079 0.000 1.138 507 L HN 0.361 nan 8.230 nan 0.000 0.491 508 P HA 0.168 nan 4.420 nan 0.000 0.225 508 P C -0.908 176.389 177.300 -0.005 0.000 1.813 508 P CA 0.077 63.197 63.100 0.032 0.000 1.013 508 P CB -0.625 31.113 31.700 0.064 0.000 1.961 509 I N -2.045 118.495 120.570 -0.050 0.000 3.074 509 I HA 0.951 5.121 4.170 0.000 0.000 0.310 509 I C -1.323 174.666 176.117 -0.214 0.000 1.153 509 I CA -1.593 59.607 61.300 -0.167 0.000 0.993 509 I CB 2.531 40.381 38.000 -0.250 0.000 1.237 509 I HN 0.010 nan 8.210 nan 0.000 0.443 510 A N 2.289 124.888 122.820 -0.368 0.000 2.594 510 A HA 0.853 5.173 4.320 0.000 0.000 0.291 510 A C -1.895 175.374 177.584 -0.525 0.000 1.105 510 A CA -0.497 51.370 52.037 -0.284 0.000 0.694 510 A CB 1.481 20.418 19.000 -0.105 0.000 1.291 510 A HN 0.619 nan 8.150 nan 0.000 0.410 511 F N 0.940 120.799 119.950 -0.151 0.000 2.403 511 F HA 0.528 5.055 4.527 0.000 0.000 0.355 511 F C 0.724 176.507 175.800 -0.029 0.000 1.119 511 F CA -0.226 57.635 58.000 -0.231 0.000 1.007 511 F CB 1.881 40.446 39.000 -0.725 0.000 1.194 511 F HN 0.446 nan 8.300 nan 0.000 0.443 512 R N 3.976 124.618 120.500 0.235 0.000 2.295 512 R HA 0.419 4.759 4.340 0.000 0.000 0.324 512 R C -2.637 173.862 176.300 0.331 0.000 0.968 512 R CA -1.815 54.426 56.100 0.234 0.000 0.837 512 R CB 1.551 31.916 30.300 0.108 0.000 1.133 512 R HN 0.245 nan 8.270 nan 0.000 0.450 513 P HA 0.072 nan 4.420 nan 0.000 0.272 513 P C -0.243 177.077 177.300 0.033 0.000 1.230 513 P CA -0.289 62.865 63.100 0.089 0.000 0.788 513 P CB 0.686 32.414 31.700 0.046 0.000 0.949 514 R N 0.000 120.481 120.500 -0.031 0.000 2.786 514 R HA 0.000 4.340 4.340 0.000 0.000 0.208 514 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 514 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 514 R HN 0.000 nan 8.270 nan 0.000 0.535